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 nid00243 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0789471 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 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 1394461415 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 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.10254 Info: TIME FOR READING PDB FILE: 2.07705 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32301 ATOMS Info: 27060 BONDS Info: 37456 ANGLES Info: 44986 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25694 RIGID BONDS Info: 71209 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188787 amu Info: TOTAL CHARGE = 6.7763e-06 e Info: MASS DENSITY = 0.951183 g/cm^3 Info: ATOM DENSITY = 0.0980049 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 24.0024 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000388145 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.199462 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000477076 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000223875 s, 3322.03 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.0296975 -0.00346244 0.0105755 Info: LARGEST PATCH (50) HAS 448 ATOMS Info: Startup phase 4 took 0.024225 s, 3327.34 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 0.00736403 s, 3327.34 MB of memory in use Info: Startup phase 6 took 0.00585794 s, 3327.34 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0115411 s, 3327.34 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 0.00946498 s, 3327.34 MB of memory in use Info: Startup phase 9 took 0.000247955 s, 3327.34 MB of memory in use Info: Startup phase 10 took 7.48634e-05 s, 3327.34 MB of memory in use Info: Finished startup at 24.2617 s, 3327.34 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -1531.77 -32.3194 -122.799 -32.3194 -1523.9 -95.0585 -122.799 -95.0585 -333.541 GPRESSURE: 0 -1270.04 -73.58 -82.5816 -68.1445 -1269.82 3.46862 -82.7667 1.36621 -730.194 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 173.9998 2131.9422 5532.1768 9.3477 -83414.7033 2357.4236 0.0000 0.0000 21797.6007 -51412.2125 308.0805 -73209.8132 -51408.1360 308.0805 -1129.7362 -1090.0195 329585.6008 -1129.7362 -1090.0195 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 24.3852 LDB: ============== END OF LOAD BALANCING =============== 24.3856 LDB: =============== DONE WITH MIGRATION ================ 24.3866 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24.8081 LDB: Largest compute 806 load 0.099078 is 43.7% of average load 0.226708 LDB: Average compute 0.009203 is 4.1% of average load 0.226708 LDB: Partitioning computes with target load 0.022671 LDB: Partitioning compute 136 with load 0.044805 by 2 LDB: Partitioning compute 1312 with load 0.071616 by 4 LDB: Partitioning compute 1316 with load 0.025886 by 2 LDB: Partitioning compute 1326 with load 0.023499 by 2 LDB: Partitioning compute 157 with load 0.043940 by 2 LDB: Partitioning compute 1774 with load 0.073400 by 4 LDB: Partitioning compute 101 with load 0.055836 by 3 LDB: Partitioning compute 542 with load 0.084312 by 4 LDB: Partitioning compute 556 with load 0.030677 by 2 LDB: Partitioning compute 159 with load 0.056878 by 3 LDB: Partitioning compute 1818 with load 0.079584 by 4 LDB: Partitioning compute 1822 with load 0.027426 by 2 LDB: Partitioning compute 1832 with load 0.026871 by 2 LDB: Partitioning compute 122 with load 0.053098 by 3 LDB: Partitioning compute 1004 with load 0.085969 by 4 LDB: Partitioning compute 1018 with load 0.025969 by 2 LDB: Partitioning compute 1136 with load 0.043923 by 2 LDB: Partitioning compute 103 with load 0.053395 by 3 LDB: Partitioning compute 586 with load 0.071190 by 4 LDB: Partitioning compute 600 with load 0.031313 by 2 LDB: Partitioning compute 88 with load 0.056592 by 3 LDB: Partitioning compute 256 with load 0.088184 by 4 LDB: Partitioning compute 260 with load 0.025635 by 2 LDB: Partitioning compute 270 with load 0.031062 by 2 LDB: Partitioning compute 139 with load 0.049672 by 3 LDB: Partitioning compute 1378 with load 0.075624 by 4 LDB: Partitioning compute 1392 with load 0.028117 by 2 LDB: Partitioning compute 112 with load 0.048326 by 3 LDB: Partitioning compute 784 with load 0.079181 by 4 LDB: Partitioning compute 96 with load 0.059602 by 3 LDB: Partitioning compute 432 with load 0.090752 by 5 LDB: Partitioning compute 436 with load 0.028713 by 2 LDB: Partitioning compute 446 with load 0.033692 by 2 LDB: Partitioning compute 152 with load 0.051346 by 3 LDB: Partitioning compute 1664 with load 0.078709 by 4 LDB: Partitioning compute 1668 with load 0.023144 by 2 LDB: Partitioning compute 116 with load 0.049439 by 3 LDB: Partitioning compute 872 with load 0.084915 by 4 LDB: Partitioning compute 876 with load 0.024443 by 2 LDB: Partitioning compute 886 with load 0.024071 by 2 LDB: Partitioning compute 91 with load 0.048248 by 3 LDB: Partitioning compute 322 with load 0.093522 by 5 LDB: Partitioning compute 326 with load 0.022795 by 2 LDB: Partitioning compute 336 with load 0.031468 by 2 LDB: Partitioning compute 87 with load 0.043091 by 2 LDB: Partitioning compute 234 with load 0.074218 by 4 LDB: Partitioning compute 248 with load 0.027939 by 2 LDB: Partitioning compute 158 with load 0.058709 by 3 LDB: Partitioning compute 1796 with load 0.086852 by 4 LDB: Partitioning compute 1800 with load 0.028374 by 2 LDB: Partitioning compute 1810 with load 0.023837 by 2 LDB: Partitioning compute 117 with load 0.053548 by 3 LDB: Partitioning compute 894 with load 0.073383 by 4 LDB: Partitioning compute 898 with load 0.024072 by 2 LDB: Partitioning compute 102 with load 0.056213 by 3 LDB: Partitioning compute 564 with load 0.089142 by 4 LDB: Partitioning compute 578 with load 0.033611 by 2 LDB: Partitioning compute 105 with load 0.042611 by 2 LDB: Partitioning compute 630 with load 0.073797 by 4 LDB: Partitioning compute 123 with load 0.060152 by 3 LDB: Partitioning compute 1026 with load 0.084349 by 4 LDB: Partitioning compute 1030 with load 0.024046 by 2 LDB: Partitioning compute 1040 with load 0.024262 by 2 LDB: Partitioning compute 148 with load 0.057988 by 3 LDB: Partitioning compute 1576 with load 0.074950 by 4 LDB: Partitioning compute 138 with load 0.055661 by 3 LDB: Partitioning compute 1356 with load 0.087357 by 4 LDB: Partitioning compute 1360 with load 0.026838 by 2 LDB: Partitioning compute 1370 with load 0.034157 by 2 LDB: Partitioning compute 144 with load 0.051807 by 3 LDB: Partitioning compute 1488 with load 0.080648 by 4 LDB: Partitioning compute 1492 with load 0.024705 by 2 LDB: Partitioning compute 1502 with load 0.030067 by 2 LDB: Partitioning compute 90 with load 0.046793 by 3 LDB: Partitioning compute 300 with load 0.055631 by 3 LDB: Partitioning compute 314 with load 0.025152 by 2 LDB: Partitioning compute 165 with load 0.053328 by 3 LDB: Partitioning compute 1950 with load 0.078254 by 4 LDB: Partitioning compute 1964 with load 0.024883 by 2 LDB: Partitioning compute 111 with load 0.045150 by 2 LDB: Partitioning compute 762 with load 0.057620 by 3 LDB: Partitioning compute 766 with load 0.023306 by 2 LDB: Partitioning compute 776 with load 0.025307 by 2 LDB: Partitioning compute 89 with load 0.052709 by 3 LDB: Partitioning compute 278 with load 0.072529 by 4 LDB: Partitioning compute 282 with load 0.024429 by 2 LDB: Partitioning compute 292 with load 0.028562 by 2 LDB: Partitioning compute 84 with load 0.044966 by 2 LDB: Partitioning compute 168 with load 0.078429 by 4 LDB: Partitioning compute 182 with load 0.024387 by 2 LDB: Partitioning compute 156 with load 0.049635 by 3 LDB: Partitioning compute 1752 with load 0.062432 by 3 LDB: Partitioning compute 110 with load 0.049443 by 3 LDB: Partitioning compute 740 with load 0.067672 by 3 LDB: Partitioning compute 107 with load 0.049813 by 3 LDB: Partitioning compute 674 with load 0.080344 by 4 LDB: Partitioning compute 678 with load 0.023683 by 2 LDB: Partitioning compute 166 with load 0.053681 by 3 LDB: Partitioning compute 1972 with load 0.070979 by 4 LDB: Partitioning compute 131 with load 0.050545 by 3 LDB: Partitioning compute 1202 with load 0.077331 by 4 LDB: Partitioning compute 1216 with load 0.027292 by 2 LDB: Partitioning compute 145 with load 0.051579 by 3 LDB: Partitioning compute 1510 with load 0.060547 by 3 LDB: Partitioning compute 1514 with load 0.022757 by 2 LDB: Partitioning compute 1524 with load 0.029276 by 2 LDB: Partitioning compute 97 with load 0.049735 by 3 LDB: Partitioning compute 454 with load 0.059977 by 3 LDB: Partitioning compute 468 with load 0.026345 by 2 LDB: Partitioning compute 143 with load 0.063323 by 3 LDB: Partitioning compute 1466 with load 0.079126 by 4 LDB: Partitioning compute 1470 with load 0.022725 by 2 LDB: Partitioning compute 1480 with load 0.030758 by 2 LDB: Partitioning compute 125 with load 0.028231 by 2 LDB: Partitioning compute 1070 with load 0.051774 by 3 LDB: Partitioning compute 164 with load 0.054090 by 3 LDB: Partitioning compute 1928 with load 0.080121 by 4 LDB: Partitioning compute 146 with load 0.026223 by 2 LDB: Partitioning compute 1532 with load 0.047002 by 3 LDB: Partitioning compute 109 with load 0.049754 by 3 LDB: Partitioning compute 718 with load 0.067321 by 3 LDB: Partitioning compute 722 with load 0.023716 by 2 LDB: Partitioning compute 732 with load 0.024917 by 2 LDB: Partitioning compute 118 with load 0.048053 by 3 LDB: Partitioning compute 916 with load 0.066524 by 3 LDB: Partitioning compute 130 with load 0.057073 by 3 LDB: Partitioning compute 1180 with load 0.080723 by 4 LDB: Partitioning compute 1184 with load 0.029006 by 2 LDB: Partitioning compute 1194 with load 0.027932 by 2 LDB: Partitioning compute 150 with load 0.050695 by 3 LDB: Partitioning compute 1620 with load 0.066892 by 3 LDB: Partitioning compute 151 with load 0.042432 by 2 LDB: Partitioning compute 1642 with load 0.062502 by 3 LDB: Partitioning compute 126 with load 0.048202 by 3 LDB: Partitioning compute 1092 with load 0.067905 by 3 LDB: Partitioning compute 1096 with load 0.023051 by 2 LDB: Partitioning compute 1106 with load 0.025513 by 2 LDB: Partitioning compute 95 with load 0.060575 by 3 LDB: Partitioning compute 410 with load 0.095344 by 5 LDB: Partitioning compute 414 with load 0.027574 by 2 LDB: Partitioning compute 424 with load 0.032089 by 2 LDB: Partitioning compute 167 with load 0.041640 by 2 LDB: Partitioning compute 1994 with load 0.056463 by 3 LDB: Partitioning compute 137 with load 0.059419 by 3 LDB: Partitioning compute 1334 with load 0.082530 by 4 LDB: Partitioning compute 1348 with load 0.031941 by 2 LDB: Partitioning compute 104 with load 0.042931 by 2 LDB: Partitioning compute 608 with load 0.060368 by 3 LDB: Partitioning compute 622 with load 0.026017 by 2 LDB: Partitioning compute 160 with load 0.050263 by 3 LDB: Partitioning compute 1840 with load 0.068376 by 4 LDB: Partitioning compute 124 with load 0.063765 by 3 LDB: Partitioning compute 1048 with load 0.069914 by 4 LDB: Partitioning compute 1052 with load 0.024067 by 2 LDB: Partitioning compute 1062 with load 0.029404 by 2 LDB: Partitioning compute 132 with load 0.053514 by 3 LDB: Partitioning compute 1224 with load 0.076490 by 4 LDB: Partitioning compute 1228 with load 0.024800 by 2 LDB: Partitioning compute 1238 with load 0.032024 by 2 LDB: Partitioning compute 153 with load 0.049361 by 3 LDB: Partitioning compute 1686 with load 0.063182 by 3 LDB: Partitioning compute 1690 with load 0.023189 by 2 LDB: Partitioning compute 98 with load 0.043884 by 2 LDB: Partitioning compute 476 with load 0.069371 by 4 LDB: Partitioning compute 490 with load 0.026323 by 2 LDB: Partitioning compute 99 with load 0.050039 by 3 LDB: Partitioning compute 498 with load 0.067090 by 3 LDB: Partitioning compute 512 with load 0.030438 by 2 LDB: Partitioning compute 147 with load 0.048682 by 3 LDB: Partitioning compute 1554 with load 0.089357 by 4 LDB: Partitioning compute 140 with load 0.051831 by 3 LDB: Partitioning compute 1400 with load 0.072547 by 4 LDB: Partitioning compute 1414 with load 0.026145 by 2 LDB: Partitioning compute 134 with load 0.065652 by 3 LDB: Partitioning compute 1268 with load 0.085660 by 4 LDB: Partitioning compute 1272 with load 0.027592 by 2 LDB: Partitioning compute 1282 with load 0.029315 by 2 LDB: Partitioning compute 119 with load 0.047321 by 3 LDB: Partitioning compute 938 with load 0.073925 by 4 LDB: Partitioning compute 108 with load 0.060781 by 3 LDB: Partitioning compute 696 with load 0.093143 by 5 LDB: Partitioning compute 700 with load 0.025534 by 2 LDB: Partitioning compute 710 with load 0.024312 by 2 LDB: Partitioning compute 113 with load 0.063933 by 3 LDB: Partitioning compute 806 with load 0.099078 by 5 LDB: Partitioning compute 810 with load 0.026436 by 2 LDB: Partitioning compute 820 with load 0.030157 by 2 LDB: Partitioning compute 114 with load 0.056267 by 3 LDB: Partitioning compute 828 with load 0.069956 by 4 LDB: Partitioning compute 832 with load 0.028500 by 2 LDB: Partitioning compute 842 with load 0.024979 by 2 LDB: Partitioning compute 162 with load 0.047114 by 3 LDB: Partitioning compute 1884 with load 0.068016 by 4 LDB: Partitioning compute 93 with load 0.051493 by 3 LDB: Partitioning compute 366 with load 0.070953 by 4 LDB: Partitioning compute 370 with load 0.024386 by 2 LDB: Partitioning compute 380 with load 0.028164 by 2 LDB: Partitioning compute 149 with load 0.052879 by 3 LDB: Partitioning compute 1598 with load 0.079334 by 4 LDB: Partitioning compute 1602 with load 0.025659 by 2 LDB: Partitioning compute 155 with load 0.049493 by 3 LDB: Partitioning compute 1730 with load 0.074301 by 4 LDB: Partitioning compute 133 with load 0.056859 by 3 LDB: Partitioning compute 1246 with load 0.095448 by 5 LDB: Partitioning compute 1250 with load 0.025582 by 2 LDB: Partitioning compute 1260 with load 0.029603 by 2 LDB: Partitioning compute 154 with load 0.051221 by 3 LDB: Partitioning compute 1708 with load 0.078502 by 4 LDB: Partitioning compute 115 with load 0.049098 by 3 LDB: Partitioning compute 850 with load 0.065624 by 3 LDB: Partitioning compute 864 with load 0.022758 by 2 LDB: Partitioning compute 129 with load 0.052311 by 3 LDB: Partitioning compute 1158 with load 0.093662 by 5 LDB: Partitioning compute 1172 with load 0.028177 by 2 LDB: Partitioning compute 94 with load 0.038862 by 2 LDB: Partitioning compute 388 with load 0.067226 by 3 LDB: Partitioning compute 106 with load 0.045765 by 3 LDB: Partitioning compute 652 with load 0.068330 by 4 LDB: Partitioning compute 656 with load 0.026995 by 2 LDB: Partitioning compute 92 with load 0.064964 by 3 LDB: Partitioning compute 344 with load 0.089565 by 4 LDB: Partitioning compute 348 with load 0.026902 by 2 LDB: Partitioning compute 358 with load 0.034595 by 2 LDB: Partitioning compute 120 with load 0.058370 by 3 LDB: Partitioning compute 960 with load 0.096843 by 5 LDB: Partitioning compute 974 with load 0.026924 by 2 LDB: Partitioning compute 161 with load 0.053220 by 3 LDB: Partitioning compute 1862 with load 0.082134 by 4 LDB: Partitioning compute 85 with load 0.056077 by 3 LDB: Partitioning compute 190 with load 0.083952 by 4 LDB: Partitioning compute 194 with load 0.027578 by 2 LDB: Partitioning compute 204 with load 0.029419 by 2 LDB: Partitioning compute 142 with load 0.053910 by 3 LDB: Partitioning compute 1444 with load 0.084212 by 4 LDB: Partitioning compute 1458 with load 0.027761 by 2 LDB: Partitioning compute 163 with load 0.046021 by 3 LDB: Partitioning compute 1906 with load 0.066045 by 3 LDB: Partitioning compute 141 with load 0.055144 by 3 LDB: Partitioning compute 1422 with load 0.091201 by 5 LDB: Partitioning compute 1426 with load 0.023744 by 2 LDB: Partitioning compute 1436 with load 0.032900 by 2 LDB: Partitioning compute 135 with load 0.050196 by 3 LDB: Partitioning compute 1290 with load 0.065511 by 3 LDB: Partitioning compute 1294 with load 0.024185 by 2 LDB: Partitioning compute 1304 with load 0.028985 by 2 LDB: Partitioning compute 127 with load 0.047580 by 3 LDB: Partitioning compute 1114 with load 0.043181 by 2 LDB: Partitioning compute 1118 with load 0.024868 by 2 LDB: Partitioning compute 1128 with load 0.029511 by 2 LDB: Partitioning compute 121 with load 0.063915 by 3 LDB: Partitioning compute 982 with load 0.089114 by 4 LDB: Partitioning compute 986 with load 0.027451 by 2 LDB: Partitioning compute 996 with load 0.031002 by 2 LDB: Partitioning compute 86 with load 0.051998 by 3 LDB: Partitioning compute 212 with load 0.078316 by 4 LDB: Partitioning compute 216 with load 0.026198 by 2 LDB: Partitioning compute 226 with load 0.032526 by 2 LDB: Partitioning compute 100 with load 0.047324 by 3 LDB: Partitioning compute 520 with load 0.079215 by 4 LDB: Partitioning compute 534 with load 0.029616 by 2 LDB: Increased migratable compute count from 2352 to 2834 LDB: Largest unpartitionable compute is 0.015789 LDB: ============== END OF LOAD BALANCING =============== 24.8128 LDB: =============== DONE WITH MIGRATION ================ 24.819 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.013211 s/step 0.0764525 days/ns 3327.34 MB memory LDB: ============= START OF LOAD BALANCING ============== 24.925 LDB: ============== END OF LOAD BALANCING =============== 24.9252 LDB: =============== DONE WITH MIGRATION ================ 24.9262 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25.3453 LDB: Largest compute 3048 load 0.025101 is 11.0% of average load 0.227933 LDB: Average compute 0.007622 is 3.3% of average load 0.227933 LDB: TIME 25.3475 LOAD: AVG 0.227933 MAX 0.418486 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.34 MB LDB: TIME 25.3569 LOAD: AVG 0.227933 MAX 0.273127 PROXIES: TOTAL 1027 MAXPE 17 MAXPATCH 15 TorusLB MEM: 3327.34 MB LDB: ============== END OF LOAD BALANCING =============== 25.3649 LDB: =============== DONE WITH MIGRATION ================ 25.371 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0130517 s/step 0.0755308 days/ns 3345.34 MB memory LDB: ============= START OF LOAD BALANCING ============== 25.7496 LDB: Largest compute 1620 load 0.033979 is 11.6% of average load 0.292031 LDB: Average compute 0.009952 is 3.4% of average load 0.292031 LDB: TIME 25.7518 LOAD: AVG 0.292031 MAX 0.371884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3381.34 MB LDB: TIME 25.7538 LOAD: AVG 0.292031 MAX 0.371884 PROXIES: TOTAL 1027 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3381.34 MB LDB: TIME 25.7971 LOAD: AVG 0.292031 MAX 0.308137 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3381.34 MB LDB: ============== END OF LOAD BALANCING =============== 25.8016 LDB: =============== DONE WITH MIGRATION ================ 25.8057 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0095425 s/step 0.0552228 days/ns 3405.34 MB memory LDB: ============= START OF LOAD BALANCING ============== 26.1925 LDB: Largest compute 1620 load 0.035601 is 12.0% of average load 0.296417 LDB: Average compute 0.010056 is 3.4% of average load 0.296417 LDB: TIME 26.1957 LOAD: AVG 0.296417 MAX 0.34955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3459.34 MB LDB: TIME 26.1969 LOAD: AVG 0.296417 MAX 0.34955 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3459.34 MB LDB: TIME 26.2156 LOAD: AVG 0.296417 MAX 0.312731 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3459.34 MB LDB: ============== END OF LOAD BALANCING =============== 26.2186 LDB: =============== DONE WITH MIGRATION ================ 26.2208 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00950888 s/step 0.0550282 days/ns 3459.34 MB memory Info: Benchmark time: 128 CPUs 0.00849327 s/step 0.0491509 days/ns 3465.34 MB memory Info: Benchmark time: 128 CPUs 0.00853263 s/step 0.0493786 days/ns 3483.34 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, 3634.828 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.062 seconds, 3634.828 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -1478.03 -105.521 303.001 -105.521 -757.296 41.8139 303.001 41.8139 -892.573 GPRESSURE: 500 -1039.85 -14.7883 398.995 -112.316 -684.57 62.2451 126.875 224.871 -870.822 PRESSAVG: 500 -932.843 -61.6786 -34.0505 -61.6786 -939.486 1.6386 -34.0505 1.6386 -20.8546 GPRESSAVG: 500 -932.043 -62.2717 -34.0353 -60.7496 -941.418 0.520502 -34.6529 3.17287 -18.2597 TIMING: 500 CPU: 4.9748, 0.00985521/step Wall: 4.9748, 0.00985521/step, 0.272387 hours remaining, 3634.828125 MB of memory in use. ENERGY: 500 1570.7625 8783.4376 6606.6094 62.8540 -72212.4980 273.2908 0.0000 0.0000 22004.6835 -32910.8602 311.0073 -54915.5438 -30819.2299 211.6106 -1042.6325 -865.0793 317593.2840 -631.0610 -630.5735 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 0.003 seconds, 3683.215 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, 3683.215 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -584.447 105.416 124.69 105.416 -646.483 -205.542 124.69 -205.542 -17.0409 GPRESSURE: 1000 -410.491 118.031 -6.83213 59.1102 -649.175 -452.332 129.502 -123.166 16.215 PRESSAVG: 1000 -528.222 -55.0403 15.998 -55.0403 -509.671 11.2241 15.998 11.2241 -8.43605 GPRESSAVG: 1000 -528.748 -54.8696 15.6456 -55.0943 -511.084 9.77138 16.6878 8.60417 -8.37687 TIMING: 1000 CPU: 9.35224, 0.00875488/step Wall: 9.35224, 0.00875488/step, 0.240759 hours remaining, 3683.214844 MB of memory in use. ENERGY: 1000 1805.0042 10070.9004 6831.3193 84.6840 -68863.3568 -322.8281 0.0000 0.0000 21986.6015 -28407.6755 310.7518 -50394.2770 -27787.1916 288.5205 -415.9903 -347.8170 316749.4039 -348.7765 -349.4027 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 0.036 seconds, 3707.215 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, 3707.215 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 612.624 28.4163 179.119 28.4163 -19.785 -112.962 179.119 -112.962 551.872 GPRESSURE: 1500 500.12 30.9322 180.339 28.0757 7.83197 -352.364 228.058 -2.08776 670.092 PRESSAVG: 1500 -357.583 13.1525 -18.519 13.1525 -475.292 28.424 -18.519 28.424 -7.14698 GPRESSAVG: 1500 -357.541 13.2955 -17.5073 13.3309 -472.693 27.7074 -17.1777 27.7325 -7.30123 TIMING: 1500 CPU: 13.8546, 0.00900465/step Wall: 13.8546, 0.00900465/step, 0.246377 hours remaining, 3707.214844 MB of memory in use. ENERGY: 1500 1861.0445 10251.6942 6859.4302 82.7632 -67957.2897 -391.8089 0.0000 0.0000 21756.5347 -27537.6318 307.5001 -49294.1665 -27266.9248 304.2927 381.5703 392.6812 315550.9517 -280.0074 -279.1785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 40.1242 LDB: ============== END OF LOAD BALANCING =============== 40.1244 LDB: =============== DONE WITH MIGRATION ================ 40.1261 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40.4972 LDB: Largest compute 2881 load 0.039370 is 13.3% of average load 0.295755 LDB: Average compute 0.010070 is 3.4% of average load 0.295755 LDB: TIME 40.4996 LOAD: AVG 0.295755 MAX 0.364859 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.21 MB LDB: TIME 40.502 LOAD: AVG 0.295755 MAX 0.364859 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3707.21 MB LDB: TIME 40.5211 LOAD: AVG 0.295755 MAX 0.312014 PROXIES: TOTAL 1152 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3707.21 MB LDB: ============== END OF LOAD BALANCING =============== 40.5235 LDB: =============== DONE WITH MIGRATION ================ 40.5265 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, 3731.215 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, 3731.215 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -444.003 -11.4072 350.254 -11.4072 -769.601 64.7293 350.254 64.7293 -606.2 GPRESSURE: 2000 -275.67 -66.0312 436.075 -6.66822 -797.962 158.597 308.217 51.3784 -623.398 PRESSAVG: 2000 -222.637 -54.7684 1.10366 -54.7684 -296.35 30.4693 1.10366 30.4693 -8.14094 GPRESSAVG: 2000 -221.771 -55.5995 1.25526 -53.7302 -298.325 30.5472 1.21406 32.196 -8.58757 TIMING: 2000 CPU: 18.3967, 0.00908428/step Wall: 18.3967, 0.00908428/step, 0.247294 hours remaining, 3731.214844 MB of memory in use. ENERGY: 2000 1881.5345 10292.7479 6904.0459 67.9853 -67496.0990 -711.5401 0.0000 0.0000 21942.6375 -27118.6880 310.1304 -49061.3255 -26940.9477 308.5582 -606.6014 -565.6768 314611.3367 -175.7095 -176.2278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3749.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.002 seconds, 3749.215 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -187.526 122.604 -3.38793 122.604 -155.713 152.479 -3.38793 152.479 47.9682 GPRESSURE: 2500 -228.792 179.603 -9.29031 129.796 -207.434 265.523 -4.3729 164.035 172.493 PRESSAVG: 2500 -165.866 -5.31169 62.0047 -5.31169 -166.157 26.4326 62.0047 26.4326 13.2188 GPRESSAVG: 2500 -165.555 -4.81671 60.3632 -4.74635 -166.13 28.2263 61.4375 25.6529 12.5899 TIMING: 2500 CPU: 22.7649, 0.00873638/step Wall: 22.7649, 0.00873638/step, 0.23661 hours remaining, 3749.214844 MB of memory in use. ENERGY: 2500 1885.6847 10370.2620 6928.6717 86.4083 -67702.5273 -538.6135 0.0000 0.0000 22114.5741 -26855.5400 312.5605 -48970.1141 -26644.3821 310.4423 -98.4235 -87.9109 314254.4077 -106.2679 -106.3650 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, 3761.215 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 697.433 -8.822 30.1673 -8.822 -377.518 -261.943 30.1673 -261.943 495.964 GPRESSURE: 3000 461.441 -15.6523 15.3227 1.82711 -249.915 -110.908 -86.6073 -341.335 683.124 PRESSAVG: 3000 -134.751 -31.8299 64.316 -31.8299 -165.442 -8.12789 64.316 -8.12789 -0.320598 GPRESSAVG: 3000 -134.238 -30.7915 65.0631 -32.5158 -166.054 -8.75932 64.0381 -8.15956 1.40633 TIMING: 3000 CPU: 27.1548, 0.00877977/step Wall: 27.1548, 0.00877977/step, 0.236566 hours remaining, 3761.214844 MB of memory in use. ENERGY: 3000 1873.7287 10276.0481 6890.9027 84.5095 -67494.4206 -507.5951 0.0000 0.0000 21881.7031 -26995.1237 309.2692 -48876.8268 -26845.1337 310.5145 271.9595 298.2166 313546.0505 -100.1712 -99.6284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 54.2294 LDB: ============== END OF LOAD BALANCING =============== 54.2296 LDB: =============== DONE WITH MIGRATION ================ 54.2306 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54.5807 LDB: Largest compute 1546 load 0.039477 is 13.3% of average load 0.297892 LDB: Average compute 0.010125 is 3.4% of average load 0.297892 LDB: TIME 54.5838 LOAD: AVG 0.297892 MAX 0.340895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3761.21 MB LDB: TIME 54.586 LOAD: AVG 0.297892 MAX 0.340895 PROXIES: TOTAL 1152 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3761.21 MB LDB: TIME 54.5993 LOAD: AVG 0.297892 MAX 0.314284 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3761.21 MB LDB: ============== END OF LOAD BALANCING =============== 54.6021 LDB: =============== DONE WITH MIGRATION ================ 54.6045 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, 3761.215 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 -99.3581 -79.2405 165.666 -79.2405 -47.7596 -91.094 165.666 -91.094 -314.627 GPRESSURE: 3500 -69.8391 -97.2006 -15.2442 44.956 -47.8166 -181.516 178.891 18.4752 -265.105 PRESSAVG: 3500 -167.491 31.009 73.3009 31.009 -111.262 1.6402 73.3009 1.6402 -9.86248 GPRESSAVG: 3500 -168.943 31.3815 71.6068 29.5432 -109.865 0.639398 71.101 3.51316 -7.794 TIMING: 3500 CPU: 31.5682, 0.00882689/step Wall: 31.5682, 0.00882689/step, 0.23661 hours remaining, 3761.214844 MB of memory in use. ENERGY: 3500 1842.8692 10331.4476 6901.1409 96.2687 -67326.3398 -758.6532 0.0000 0.0000 22040.0616 -26873.2049 311.5074 -48913.2665 -26709.9924 311.9409 -153.9148 -127.5867 314043.5384 -96.2052 -95.5341 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, 3773.352 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 -121.341 132.701 -87.3345 132.701 -317.791 100.775 -87.3345 100.775 27.4853 GPRESSURE: 4000 -60.7597 -91.4144 -159.691 263.342 -272.795 89.0561 56.021 217.565 40.3706 PRESSAVG: 4000 -123.784 23.7366 32.8735 23.7366 -119.121 -15.6063 32.8735 -15.6063 4.46945 GPRESSAVG: 4000 -121.271 21.7333 31.4018 25.4669 -119.595 -17.6443 35.0183 -13.5273 2.76317 TIMING: 4000 CPU: 35.8839, 0.00863141/step Wall: 35.8839, 0.00863141/step, 0.230171 hours remaining, 3773.351562 MB of memory in use. ENERGY: 4000 1928.1597 10207.3066 6897.4181 88.6308 -67327.6007 -751.6954 0.0000 0.0000 21804.2685 -27153.5125 308.1747 -48957.7810 -27045.1569 310.1721 -137.2157 -97.7282 312714.6496 -79.4784 -79.3675 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, 3779.352 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 365.783 81.8325 114.521 81.8325 493.44 -513.847 114.521 -513.847 136.57 GPRESSURE: 4500 547.438 -11.4743 266.746 169.996 379.186 -632.396 80.5652 -383.182 162.432 PRESSAVG: 4500 -236.12 -37.9695 -11.419 -37.9695 -152.266 54.8602 -11.419 54.8602 -9.56164 GPRESSAVG: 4500 -234.888 -35.4306 -10.7468 -36.775 -154.512 55.1057 -11.6814 54.2232 -10.9852 TIMING: 4500 CPU: 40.2478, 0.00872769/step Wall: 40.2478, 0.00872769/step, 0.231526 hours remaining, 3779.351562 MB of memory in use. ENERGY: 4500 1912.7154 10377.7624 6887.4316 89.3503 -67634.8898 -526.4043 0.0000 0.0000 21659.4274 -27234.6070 306.1276 -48894.0343 -27165.7644 310.0759 331.9310 363.0184 313949.1329 -132.6491 -133.4620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 68.1466 LDB: ============== END OF LOAD BALANCING =============== 68.1467 LDB: =============== DONE WITH MIGRATION ================ 68.1477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68.4937 LDB: Largest compute 84 load 0.039468 is 13.2% of average load 0.298992 LDB: Average compute 0.010136 is 3.4% of average load 0.298992 LDB: TIME 68.4962 LOAD: AVG 0.298992 MAX 0.337173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3779.35 MB LDB: TIME 68.4988 LOAD: AVG 0.298992 MAX 0.337173 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3779.35 MB LDB: TIME 68.507 LOAD: AVG 0.298992 MAX 0.315483 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3779.35 MB LDB: ============== END OF LOAD BALANCING =============== 68.5097 LDB: =============== DONE WITH MIGRATION ================ 68.5119 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, 3779.352 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 301.23 40.3709 -258.323 40.3709 204.838 110.263 -258.323 110.263 10.7042 GPRESSURE: 5000 390.294 -147.047 -178.265 23.1961 256.201 97.9981 -207.347 147.447 -16.697 PRESSAVG: 5000 -118.572 -1.23688 -55.5115 -1.23688 -190.095 -10.919 -55.5115 -10.919 1.06665 GPRESSAVG: 5000 -120.701 0.928103 -53.3459 -2.26492 -189.258 -10.22 -55.6829 -12.6128 1.15485 TIMING: 5000 CPU: 44.6336, 0.0087717/step Wall: 44.6336, 0.0087717/step, 0.231475 hours remaining, 3779.351562 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 1855.7810 10259.0732 6929.4075 97.5923 -67519.8896 -651.8654 0.0000 0.0000 22006.0785 -27023.8225 311.0270 -49029.9010 -26872.9289 310.1082 172.2573 209.9326 313257.0665 -102.5334 -102.9347 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 REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 391.028 -41.5727 278.773 -41.5727 45.3909 17.2781 278.773 17.2781 904.22 GPRESSURE: 5500 244.684 1.23446 256.818 31.5811 41.1914 -46.0265 166.371 -146.186 973.036 PRESSAVG: 5500 -121.602 15.406 34.3351 15.406 -99.2265 48.0834 34.3351 48.0834 7.90372 GPRESSAVG: 5500 -123.106 17.5242 32.7958 14.8049 -96.9455 46.9784 34.4677 48.6933 9.08562 TIMING: 5500 CPU: 48.9551, 0.00864289/step Wall: 48.9551, 0.00864289/step, 0.226876 hours remaining, 3791.351562 MB of memory in use. ENERGY: 5500 1843.6457 10382.5709 6885.5470 90.0578 -67656.3624 -602.1032 0.0000 0.0000 21676.5203 -27380.1239 306.3692 -49056.6441 -27363.2407 309.9780 446.8795 419.6369 312941.1827 -70.9751 -70.3219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES 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 -150.389 -17.1464 341.491 -17.1464 -120.551 -10.3223 341.491 -10.3223 -380.495 GPRESSURE: 6000 -281.605 -61.7777 368.984 10.5913 -0.829339 -138.224 142.656 -106.232 -346.535 PRESSAVG: 6000 -110.245 19.0633 47.3065 19.0633 -168.86 17.9044 47.3065 17.9044 -4.76877 GPRESSAVG: 6000 -108.882 18.7628 47.9594 21.3368 -171.126 16.4432 47.1246 18.1714 -3.7007 TIMING: 6000 CPU: 53.2796, 0.00864902/step Wall: 53.2796, 0.00864902/step, 0.225835 hours remaining, 3803.351562 MB of memory in use. ENERGY: 6000 1880.3932 10333.3289 6894.0140 86.5837 -67714.0066 -632.5634 0.0000 0.0000 21986.2139 -27166.0363 310.7463 -49152.2502 -26894.4936 308.8030 -217.1448 -209.6565 312201.2010 -94.6247 -94.5695 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 -482.499 -436.13 -5.8179 -436.13 -552.505 -64.8192 -5.8179 -64.8192 -362.17 GPRESSURE: 6500 -562.562 -109.645 -126.752 -396.636 -400.179 -16.8989 -158.546 73.8786 -335.653 PRESSAVG: 6500 -105.914 -30.3772 54.0984 -30.3772 -92.932 3.34311 54.0984 3.34311 -5.29566 GPRESSAVG: 6500 -104.345 -29.967 55.0274 -31.0517 -93.7271 3.38606 53.2351 4.49206 -5.17415 TIMING: 6500 CPU: 57.6402, 0.00872132/step Wall: 57.6402, 0.00872132/step, 0.226512 hours remaining, 3809.351562 MB of memory in use. ENERGY: 6500 1895.2056 10298.2047 6901.3807 85.3413 -67819.9594 -576.3053 0.0000 0.0000 22019.9497 -27196.1828 311.2231 -49216.1325 -26905.9324 309.5795 -465.7247 -432.7981 312964.6333 -68.0473 -67.7488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 82.058 LDB: ============== END OF LOAD BALANCING =============== 82.0581 LDB: =============== DONE WITH MIGRATION ================ 82.0591 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82.4094 LDB: Largest compute 402 load 0.040426 is 13.5% of average load 0.299712 LDB: Average compute 0.010189 is 3.4% of average load 0.299712 LDB: TIME 82.4118 LOAD: AVG 0.299712 MAX 0.337648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3809.35 MB LDB: TIME 82.414 LOAD: AVG 0.299712 MAX 0.337648 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3809.35 MB LDB: TIME 82.421 LOAD: AVG 0.299712 MAX 0.316223 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3809.35 MB LDB: ============== END OF LOAD BALANCING =============== 82.4229 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 82.426 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 -1229.12 -130.871 -116.442 -130.871 287.425 -88.1303 -116.442 -88.1303 177.685 GPRESSURE: 7000 -1094 -157.796 -148.389 -36.5021 368.641 6.98757 -31.479 -29.0617 115.747 PRESSAVG: 7000 24.0109 -124.02 40.6483 -124.02 -26.6003 -22.0352 40.6483 -22.0352 -0.480814 GPRESSAVG: 7000 24.5158 -123.076 41.7641 -121.835 -26.4244 -25.162 40.8519 -22.2297 0.000307201 TIMING: 7000 CPU: 62.0185, 0.00875654/step Wall: 62.0185, 0.00875654/step, 0.226211 hours remaining, 3827.351562 MB of memory in use. ENERGY: 7000 1899.0730 10345.8603 6925.9370 88.2856 -67944.0611 -542.8655 0.0000 0.0000 21809.2274 -27418.5432 308.2448 -49227.7706 -27295.3725 308.8771 -254.6701 -203.2034 312282.6113 -1.0234 -0.6361 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 -756.701 -65.2743 183.992 -65.2743 -854.36 -225.803 183.992 -225.803 -984.613 GPRESSURE: 7500 -754.217 -130.703 76.9772 -39.8031 -946.604 -90.0543 -30.0155 -177.499 -898.676 PRESSAVG: 7500 39.172 -40.0211 57.0507 -40.0211 -8.93305 27.6992 57.0507 27.6992 -12.3938 GPRESSAVG: 7500 39.7257 -41.4777 55.4036 -39.725 -9.92127 26.5219 55.3695 28.6239 -13.246 TIMING: 7500 CPU: 66.4747, 0.00891235/step Wall: 66.4747, 0.00891235/step, 0.228998 hours remaining, 3827.351562 MB of memory in use. ENERGY: 7500 1906.9732 10363.5461 6889.2429 81.0688 -67781.1393 -673.1426 0.0000 0.0000 21790.8852 -27422.5659 307.9856 -49213.4511 -27302.8031 308.6818 -865.2248 -866.4988 312616.9838 5.9484 5.5195 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 -0.889198 208.501 216.306 208.501 470.868 -32.8605 216.306 -32.8605 383.896 GPRESSURE: 8000 102.249 408.071 110.286 -47.2895 510.703 24.6012 396.671 -145.875 411.922 PRESSAVG: 8000 -8.09048 -5.11277 -22.8266 -5.11277 -113.668 52.3235 -22.8266 52.3235 4.01345 GPRESSAVG: 8000 -7.47809 -5.83676 -20.9774 -5.5508 -111.725 53.2291 -23.4623 49.129 2.95534 TIMING: 8000 CPU: 70.8485, 0.00874758/step Wall: 70.8485, 0.00874758/step, 0.223549 hours remaining, 3827.351562 MB of memory in use. ENERGY: 8000 1886.7327 10271.7965 6925.9227 74.6457 -67937.4851 -480.3057 0.0000 0.0000 22008.2589 -27250.4343 311.0579 -49258.6932 -26961.3456 308.8076 284.6249 341.6245 311292.6394 -39.2482 -38.7493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 96.1671 LDB: ============== END OF LOAD BALANCING =============== 96.1674 LDB: =============== DONE WITH MIGRATION ================ 96.1684 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96.522 LDB: Largest compute 128 load 0.050382 is 16.8% of average load 0.300389 LDB: Average compute 0.010200 is 3.4% of average load 0.300389 LDB: TIME 96.5245 LOAD: AVG 0.300389 MAX 0.340986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.35 MB LDB: TIME 96.5272 LOAD: AVG 0.300389 MAX 0.340986 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3827.35 MB LDB: TIME 96.5342 LOAD: AVG 0.300389 MAX 0.316934 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3827.35 MB LDB: ============== END OF LOAD BALANCING =============== 96.5365 LDB: =============== DONE WITH MIGRATION ================ 96.5388 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 129.805 268.126 78.467 268.126 -546.126 -153.945 78.467 -153.945 -251.621 GPRESSURE: 8500 -27.2742 295.556 -106.323 329.338 -408.218 -48.2374 148.535 -322.421 -192.204 PRESSAVG: 8500 -181.266 -31.3308 9.98786 -31.3308 -0.607376 -49.7849 9.98786 -49.7849 -2.21257 GPRESSAVG: 8500 -180.168 -30.5653 8.21613 -30.6789 -2.41581 -48.5371 13.176 -50.5901 -3.11037 TIMING: 8500 CPU: 75.2609, 0.00882485/step Wall: 75.2609, 0.00882485/step, 0.224298 hours remaining, 3827.351562 MB of memory in use. ENERGY: 8500 1871.7998 10276.6254 6922.8302 92.2622 -67549.6680 -739.9845 0.0000 0.0000 21877.7020 -27248.4329 309.2126 -49126.1349 -27141.1660 309.8726 -222.6472 -209.2318 311371.3816 -61.3621 -61.8980 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 790.569 -56.9978 -238.102 -56.9978 -21.286 -114.389 -238.102 -114.389 87.3845 GPRESSURE: 9000 768.484 -10.8252 -111.538 22.4292 55.9998 25.2019 -406.496 -430.956 133.173 PRESSAVG: 9000 -102.614 -68.9449 14.0293 -68.9449 -32.4117 -23.3507 14.0293 -23.3507 -10.888 GPRESSAVG: 9000 -101.856 -68.5267 14.6383 -70.0742 -32.7733 -24.2731 13.5993 -25.3149 -10.1401 TIMING: 9000 CPU: 79.601, 0.00868018/step Wall: 79.601, 0.00868018/step, 0.219416 hours remaining, 3827.351562 MB of memory in use. ENERGY: 9000 1870.3867 10324.9699 6863.3707 66.7142 -67858.3095 -364.6665 0.0000 0.0000 21781.4491 -27316.0854 307.8522 -49097.5345 -27198.3913 309.5315 285.5558 319.2190 311241.9496 -48.6378 -48.2565 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 89.3504 376.716 -306.813 376.716 -195.472 52.7239 -306.813 52.7239 461.409 GPRESSURE: 9500 0.682822 209.775 -238.445 247.674 -80.5508 164.668 -277.7 324.282 437.17 PRESSAVG: 9500 -97.1706 -65.219 -36.5615 -65.219 -19.6075 5.61272 -36.5615 5.61272 25.7474 GPRESSAVG: 9500 -97.4976 -66.2958 -37.8863 -64.0141 -20.5758 5.17846 -37.493 9.30603 25.305 TIMING: 9500 CPU: 83.977, 0.00875211/step Wall: 83.977, 0.00875211/step, 0.220018 hours remaining, 3833.351562 MB of memory in use. ENERGY: 9500 1888.4237 10276.3330 6947.8683 93.0872 -67690.3829 -576.3731 0.0000 0.0000 21997.5713 -27063.4726 310.9068 -49061.0439 -26891.1086 308.8981 118.4290 119.1007 312169.5826 -30.3436 -30.9228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 110.147 LDB: ============== END OF LOAD BALANCING =============== 110.147 LDB: =============== DONE WITH MIGRATION ================ 110.148 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 110.499 LDB: Largest compute 128 load 0.050989 is 16.9% of average load 0.302160 LDB: Average compute 0.010217 is 3.4% of average load 0.302160 LDB: TIME 110.502 LOAD: AVG 0.30216 MAX 0.338031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.35 MB LDB: TIME 110.504 LOAD: AVG 0.30216 MAX 0.338031 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3833.35 MB LDB: TIME 110.509 LOAD: AVG 0.30216 MAX 0.31881 PROXIES: TOTAL 1159 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3833.35 MB LDB: ============== END OF LOAD BALANCING =============== 110.511 LDB: =============== DONE WITH MIGRATION ================ 110.514 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 216.644 -78.2657 372.867 -78.2657 350.188 300.904 372.867 300.904 226.467 GPRESSURE: 10000 230.578 -79.4178 389.378 -173.911 272.186 336.742 331.02 164.562 317.325 PRESSAVG: 10000 -194.182 -42.7706 -29.1641 -42.7706 -117.734 7.64019 -29.1641 7.64019 11.3539 GPRESSAVG: 10000 -195.508 -41.6058 -27.0917 -42.1824 -118.687 7.68999 -29.2917 7.13977 11.8954 TIMING: 10000 CPU: 88.3919, 0.0088297/step Wall: 88.3919, 0.0088297/step, 0.220742 hours remaining, 3833.351562 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 1951.1088 10310.7001 6950.5539 91.9386 -67725.5777 -647.9130 0.0000 0.0000 21899.3111 -27169.8781 309.5180 -49069.1893 -26983.3317 310.0069 264.4332 273.3630 311723.5025 -100.1872 -100.7665 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 -224.421 -437.015 -16.3969 -437.015 -434.758 259.683 -16.3969 259.683 162.464 GPRESSURE: 10500 -210.233 -230.415 -43.2396 -384.039 -295.1 274.952 -65.567 13.8807 72.5891 PRESSAVG: 10500 -123.927 -45.4958 -2.57889 -45.4958 -127.751 -34.8239 -2.57889 -34.8239 -4.37514 GPRESSAVG: 10500 -122.995 -43.6977 -1.01008 -44.4267 -126.993 -33.7783 -1.28742 -34.2753 -3.97666 TIMING: 10500 CPU: 92.7725, 0.0087613/step Wall: 92.7725, 0.0087613/step, 0.217816 hours remaining, 3833.351562 MB of memory in use. ENERGY: 10500 1836.5126 10285.3711 6936.4361 87.4700 -67730.4120 -651.7053 0.0000 0.0000 21728.0215 -27508.3061 307.0971 -49236.3276 -27409.1623 309.1115 -165.5716 -144.2479 311432.6599 -85.3508 -84.6550 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 367.683 -67.3045 159.438 -67.3045 -112.73 130.519 159.438 130.519 -98.6389 GPRESSURE: 11000 120.5 -51.6657 -32.304 -210.265 58.6686 151.247 286.844 163.151 24.8211 PRESSAVG: 11000 -131.158 -3.03639 35.9086 -3.03639 -162.504 -17.6527 35.9086 -17.6527 -2.14488 GPRESSAVG: 11000 -132.28 -0.966022 36.7191 -4.15875 -162.719 -16.5804 36.6518 -16.6854 -2.10309 TIMING: 11000 CPU: 97.2051, 0.00886503/step Wall: 97.2051, 0.00886503/step, 0.219163 hours remaining, 3833.351562 MB of memory in use. ENERGY: 11000 1889.6223 10375.3286 6881.3818 80.1872 -67647.1109 -690.0806 0.0000 0.0000 21773.4461 -27337.2256 307.7391 -49110.6717 -27184.1074 308.9713 52.1049 67.9964 312594.3706 -98.6022 -99.0342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 124.257 LDB: ============== END OF LOAD BALANCING =============== 124.257 LDB: =============== DONE WITH MIGRATION ================ 124.258 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 124.612 LDB: Largest compute 128 load 0.055391 is 18.4% of average load 0.301670 LDB: Average compute 0.010190 is 3.4% of average load 0.301670 LDB: TIME 124.615 LOAD: AVG 0.30167 MAX 0.339808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.35 MB LDB: TIME 124.617 LOAD: AVG 0.30167 MAX 0.339808 PROXIES: TOTAL 1159 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3833.35 MB LDB: TIME 124.623 LOAD: AVG 0.30167 MAX 0.318299 PROXIES: TOTAL 1156 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3833.35 MB LDB: ============== END OF LOAD BALANCING =============== 124.626 LDB: =============== DONE WITH MIGRATION ================ 124.629 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 181.161 -352.835 -122.952 -352.835 -703.49 326.753 -122.952 326.753 747.046 GPRESSURE: 11500 -28.4798 -273.08 -13.4567 -508.684 -501.235 200.047 -51.2958 300.115 755.769 PRESSAVG: 11500 -118.141 2.67854 -1.76514 2.67854 -292.203 0.599654 -1.76514 0.599654 12.1267 GPRESSAVG: 11500 -120.844 1.60563 -2.96052 2.7999 -292.351 3.08053 -0.717893 1.00281 11.1554 TIMING: 11500 CPU: 101.619, 0.00882796/step Wall: 101.619, 0.00882796/step, 0.217021 hours remaining, 3833.351562 MB of memory in use. ENERGY: 11500 1821.6844 10421.8772 6966.0176 85.5706 -67750.7983 -710.2906 0.0000 0.0000 21831.6423 -27334.2968 308.5616 -49165.9390 -27195.8573 309.0454 74.9058 75.3513 312519.4006 -132.7390 -134.0133 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 -458.549 211.56 228.07 211.56 -63.4398 -193.439 228.07 -193.439 -948.289 GPRESSURE: 12000 -333.014 177.212 108.486 278.789 -197.232 -249.165 264.506 -327.898 -890.143 PRESSAVG: 12000 -77.7492 -12.47 0.714688 -12.47 -109.372 23.2753 0.714688 23.2753 32.5086 GPRESSAVG: 12000 -77.7302 -15.2102 0.485154 -10.4779 -110.877 23.2723 1.49906 24.8039 31.9826 TIMING: 12000 CPU: 105.936, 0.00863334/step Wall: 105.936, 0.00863334/step, 0.211037 hours remaining, 3839.351562 MB of memory in use. ENERGY: 12000 1842.4578 10329.8223 6933.2143 84.2528 -67859.9603 -708.2479 0.0000 0.0000 21849.3690 -27529.0920 308.8122 -49378.4610 -27436.4498 309.1660 -490.0926 -473.4630 311007.8611 -51.5377 -52.2082 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 208.949 15.0059 -78.5389 15.0059 -41.4357 29.9394 -78.5389 29.9394 184.813 GPRESSURE: 12500 81.2224 -17.0053 -178.56 -7.83897 85.8662 232.329 29.695 -122.541 268.027 PRESSAVG: 12500 -167.62 11.8086 17.9882 11.8086 -107.117 21.2469 17.9882 21.2469 -3.47069 GPRESSAVG: 12500 -166.286 12.0332 16.1751 10.6501 -108.293 23.168 17.0897 21.9703 -4.73564 TIMING: 12500 CPU: 110.313, 0.00875399/step Wall: 110.313, 0.00875399/step, 0.212771 hours remaining, 3839.351562 MB of memory in use. ENERGY: 12500 1808.2770 10304.3801 6940.1079 70.5169 -67889.8604 -496.0388 0.0000 0.0000 21985.8759 -27276.7413 310.7415 -49262.6172 -27063.9600 309.8784 117.4420 145.0384 310471.7112 -92.7360 -93.1048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 138.296 LDB: ============== END OF LOAD BALANCING =============== 138.296 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 138.298 LDB: ============= START OF LOAD BALANCING ============== 138.647 LDB: Largest compute 128 load 0.050944 is 16.8% of average load 0.302664 LDB: Average compute 0.010257 is 3.4% of average load 0.302664 LDB: TIME 138.65 LOAD: AVG 0.302664 MAX 0.333584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.35 MB LDB: TIME 138.652 LOAD: AVG 0.302664 MAX 0.333584 PROXIES: TOTAL 1156 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3839.35 MB LDB: TIME 138.657 LOAD: AVG 0.302664 MAX 0.319167 PROXIES: TOTAL 1158 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3839.35 MB LDB: ============== END OF LOAD BALANCING =============== 138.659 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 138.662 REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 -592.985 7.83684 433.482 7.83684 71.0596 -380.877 433.482 -380.877 -560.816 GPRESSURE: 13000 -424.079 -180.911 604.528 112.571 -25.1786 -292.119 336.59 -352.164 -665.813 PRESSAVG: 13000 -36.1069 -23.2926 15.4041 -23.2926 -89.48 0.449311 15.4041 0.449311 9.36473 GPRESSAVG: 13000 -35.3279 -23.4303 13.9833 -21.9814 -92.4147 0.478659 16.9859 0.674011 10.214 TIMING: 13000 CPU: 114.779, 0.00893226/step Wall: 114.779, 0.00893226/step, 0.215863 hours remaining, 3839.351562 MB of memory in use. ENERGY: 13000 1909.2967 10329.0914 6922.3278 97.4738 -67584.9141 -754.6918 0.0000 0.0000 21967.5794 -27113.8368 310.4829 -49081.4162 -26964.7964 310.8356 -360.9139 -371.6904 309811.1338 -38.7407 -39.1762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 -299.655 186.395 183.753 186.395 -324.548 405.842 183.753 405.842 -530.657 GPRESSURE: 13500 -143.467 242.479 218.507 84.5303 -386.733 266.709 207.446 291.785 -408.329 PRESSAVG: 13500 -115.061 -4.48353 17.9304 -4.48353 -92.3439 29.6673 17.9304 29.6673 -4.47946 GPRESSAVG: 13500 -115.599 -2.45077 18.8737 -1.32002 -92.5494 27.053 18.4648 28.8925 -4.04029 TIMING: 13500 CPU: 119.156, 0.00875521/step Wall: 119.156, 0.00875521/step, 0.210368 hours remaining, 3839.351562 MB of memory in use. ENERGY: 13500 1876.6838 10186.4985 6915.2716 80.6590 -67579.7488 -794.4725 0.0000 0.0000 21950.8543 -27364.2540 310.2465 -49315.1083 -27193.2392 309.9006 -384.9532 -312.8431 310530.1133 -70.6281 -70.7296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 24.9313 28.1991 103.18 28.1991 40.1605 241.476 103.18 241.476 358.63 GPRESSURE: 14000 82.7118 -3.44876 168.801 27.7963 23.6148 245.34 132.847 261.318 484.655 PRESSAVG: 14000 -77.722 -10.8924 -37.8739 -10.8924 -20.7309 87.3554 -37.8739 87.3554 -5.779 GPRESSAVG: 14000 -77.6819 -10.1599 -39.0061 -11.8687 -19.2979 86.2016 -38.7941 85.3836 -6.6628 TIMING: 14000 CPU: 123.565, 0.00881619/step Wall: 123.565, 0.00881619/step, 0.210609 hours remaining, 3839.351562 MB of memory in use. ENERGY: 14000 1829.8063 10227.8072 6982.4588 94.2709 -67700.0259 -721.2074 0.0000 0.0000 21768.9037 -27517.9864 307.6749 -49286.8901 -27420.3298 309.4319 141.2406 196.9940 310536.4019 -34.7440 -34.5476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 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 -284.54 -156.491 481.815 -156.491 -49.6316 -72.1106 481.815 -72.1106 96.9757 GPRESSURE: 14500 -222.828 -164.772 595.871 -122.098 -3.80593 -57.1951 243.745 -161.256 -21.0559 PRESSAVG: 14500 -61.719 -68.3787 -22.8373 -68.3787 -36.5121 111.97 -22.8373 111.97 17.6795 GPRESSAVG: 14500 -64.0431 -68.8611 -21.7351 -68.7013 -36.461 110.768 -23.0721 110.893 17.852 TIMING: 14500 CPU: 127.936, 0.00874249/step Wall: 127.936, 0.00874249/step, 0.207634 hours remaining, 3839.351562 MB of memory in use. ENERGY: 14500 1862.1878 10456.3178 6934.9156 75.5565 -67724.2059 -583.3014 0.0000 0.0000 22020.8900 -26957.6397 311.2364 -48978.5297 -26755.3281 309.8056 -79.0652 -82.5633 312156.0682 -26.8505 -27.5507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 152.353 LDB: ============== END OF LOAD BALANCING =============== 152.353 LDB: =============== DONE WITH MIGRATION ================ 152.354 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 152.703 LDB: Largest compute 128 load 0.050411 is 16.6% of average load 0.303059 LDB: Average compute 0.010237 is 3.4% of average load 0.303059 LDB: TIME 152.707 LOAD: AVG 0.303059 MAX 0.337829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.35 MB LDB: TIME 152.708 LOAD: AVG 0.303059 MAX 0.337829 PROXIES: TOTAL 1158 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3839.35 MB LDB: TIME 152.713 LOAD: AVG 0.303059 MAX 0.319762 PROXIES: TOTAL 1155 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3839.35 MB LDB: ============== END OF LOAD BALANCING =============== 152.715 LDB: =============== DONE WITH MIGRATION ================ 152.718 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 -416.907 309.614 34.8206 309.614 -300.599 -404.214 34.8206 -404.214 374.953 GPRESSURE: 15000 -529.815 353.367 57.4187 342.17 -235.214 -318.437 -5.54917 -282.937 476.377 PRESSAVG: 15000 -9.99092 -6.1376 -11.7485 -6.1376 -181.361 -41.3463 -11.7485 -41.3463 8.09352 GPRESSAVG: 15000 -11.2499 -6.84059 -12.6774 -5.25892 -179.54 -41.5927 -6.31083 -40.848 7.74023 TIMING: 15000 CPU: 132.309, 0.00874724/step Wall: 132.309, 0.00874724/step, 0.206532 hours remaining, 3839.351562 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 1822.3908 10394.5067 6931.4610 83.3236 -67847.9183 -601.7939 0.0000 0.0000 22020.9233 -27197.1067 311.2369 -49218.0301 -26959.5343 309.9763 -114.1845 -96.2171 311073.1715 -61.0862 -61.0165 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 428.768 50.8463 105.223 50.8463 -204.574 46.7041 105.223 46.7041 -467.31 GPRESSURE: 15500 474.783 76.8935 97.8403 34.3953 -94.0678 -10.9273 -58.4705 185.162 -548.832 PRESSAVG: 15500 -55.6219 -67.9596 -75.3888 -67.9596 -124.858 -70.9712 -75.3888 -70.9712 11.92 GPRESSAVG: 15500 -55.2402 -66.8089 -72.8969 -68.5573 -125.038 -69.3592 -76.8613 -69.4206 11.0703 TIMING: 15500 CPU: 136.688, 0.00875791/step Wall: 136.688, 0.00875791/step, 0.205568 hours remaining, 3839.351562 MB of memory in use. ENERGY: 15500 1877.1847 10283.6347 6952.8503 93.9299 -67407.6533 -707.1675 0.0000 0.0000 21926.6925 -26980.5286 309.9050 -48907.2211 -26856.8669 309.7677 -81.0386 -56.0391 311343.7889 -56.1867 -56.4026 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 -34.2296 183.693 91.6218 183.693 -433.275 38.9673 91.6218 38.9673 -768.893 GPRESSURE: 16000 -36.3279 207.267 26.5649 -18.8204 -425.939 -39.7563 266.526 323.667 -716.415 PRESSAVG: 16000 -11.2299 -87.1729 9.90723 -87.1729 -114.432 -11.2078 9.90723 -11.2078 3.50164 GPRESSAVG: 16000 -11.2393 -87.3387 9.02493 -84.9015 -113.511 -10.3057 11.7171 -10.111 2.98929 TIMING: 16000 CPU: 141.143, 0.00890892/step Wall: 141.143, 0.00890892/step, 0.207875 hours remaining, 3845.351562 MB of memory in use. ENERGY: 16000 1904.4534 10279.9229 6927.7712 78.8680 -67570.2502 -774.4928 0.0000 0.0000 22011.5220 -27142.2054 311.1040 -49153.7274 -26947.1972 311.1219 -412.1327 -392.8941 310563.1924 -40.7200 -40.5870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 166.436 LDB: ============== END OF LOAD BALANCING =============== 166.436 LDB: =============== DONE WITH MIGRATION ================ 166.438 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 166.79 LDB: Largest compute 128 load 0.048888 is 16.2% of average load 0.302532 LDB: Average compute 0.010243 is 3.4% of average load 0.302532 LDB: TIME 166.793 LOAD: AVG 0.302532 MAX 0.335435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.35 MB LDB: TIME 166.795 LOAD: AVG 0.302532 MAX 0.335435 PROXIES: TOTAL 1155 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3845.35 MB LDB: TIME 166.799 LOAD: AVG 0.302532 MAX 0.319177 PROXIES: TOTAL 1156 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3845.35 MB LDB: ============== END OF LOAD BALANCING =============== 166.802 LDB: =============== DONE WITH MIGRATION ================ 166.804 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 583.666 133.045 349.882 133.045 239.277 -101.075 349.882 -101.075 -352.365 GPRESSURE: 16500 482.211 78.7977 376.713 202.405 318.551 -19.0846 516.792 -142.646 -163.104 PRESSAVG: 16500 -1.34409 -47.7252 3.22223 -47.7252 -178.488 13.6919 3.22223 13.6919 -1.29213 GPRESSAVG: 16500 0.436805 -48.4997 3.42927 -47.1173 -178.157 14.5154 1.276 13.1082 -1.67481 TIMING: 16500 CPU: 145.566, 0.00884537/step Wall: 145.566, 0.00884537/step, 0.205163 hours remaining, 3845.351562 MB of memory in use. ENERGY: 16500 1911.8692 10291.4558 6918.0853 86.6383 -67682.3021 -583.5874 0.0000 0.0000 21777.5609 -27280.2801 307.7972 -49057.8409 -27199.8559 311.2959 156.8594 212.5527 310763.5391 -60.3747 -59.7984 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 -351.363 -140.595 -343.673 -140.595 -716.988 -186.578 -343.673 -186.578 100.854 GPRESSURE: 17000 -230.02 -75.926 -238.904 -176.901 -711.531 -48.2054 -503.817 -36.0612 10.2921 PRESSAVG: 17000 -49.8232 -47.4636 2.08003 -47.4636 -107.759 -3.23461 2.08003 -3.23461 0.35897 GPRESSAVG: 17000 -51.7089 -47.7761 1.58083 -47.2614 -106.282 -3.66767 1.02739 -3.79729 -2.07641 TIMING: 17000 CPU: 149.981, 0.0088318/step Wall: 149.981, 0.0088318/step, 0.203622 hours remaining, 3851.351562 MB of memory in use. ENERGY: 17000 1890.0023 10245.6898 6931.8978 77.7675 -67722.7659 -683.5723 0.0000 0.0000 21868.8322 -27392.1485 309.0872 -49260.9808 -27325.8193 310.0206 -322.4993 -310.4195 311641.8377 -52.4078 -53.3557 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 174.465 -131.507 109.962 -131.507 -164.185 -62.1686 109.962 -62.1686 -299.726 GPRESSURE: 17500 198.701 -259.778 242.339 -156.534 -108.986 -95.7071 62.019 -181.875 -349.972 PRESSAVG: 17500 -97.0508 2.12283 -28.6937 2.12283 -176.607 73.9347 -28.6937 73.9347 -5.7413 GPRESSAVG: 17500 -94.9947 2.7723 -30.2539 0.510106 -175.97 72.1465 -28.918 74.2311 -6.85804 TIMING: 17500 CPU: 154.387, 0.00881205/step Wall: 154.387, 0.00881205/step, 0.201943 hours remaining, 3851.351562 MB of memory in use. ENERGY: 17500 1833.7987 10303.4728 6879.0276 93.7344 -67658.3935 -885.4590 0.0000 0.0000 22223.6730 -27210.1459 314.1025 -49433.8189 -26942.9110 308.6941 -96.4821 -86.7524 312065.7675 -93.1331 -92.6075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 180.547 LDB: ============== END OF LOAD BALANCING =============== 180.547 LDB: =============== DONE WITH MIGRATION ================ 180.548 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 180.902 LDB: Largest compute 3187 load 0.051601 is 17.0% of average load 0.303810 LDB: Average compute 0.010224 is 3.4% of average load 0.303810 LDB: TIME 180.904 LOAD: AVG 0.30381 MAX 0.335846 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.35 MB LDB: TIME 180.907 LOAD: AVG 0.30381 MAX 0.335846 PROXIES: TOTAL 1156 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: TIME 180.912 LOAD: AVG 0.30381 MAX 0.320555 PROXIES: TOTAL 1155 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: ============== END OF LOAD BALANCING =============== 180.915 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 180.918 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 -203.508 -152.589 179.953 -152.589 85.3495 150.352 179.953 150.352 462.779 GPRESSURE: 18000 -67.8642 -19.5693 -124.971 -171.402 17.9734 143.926 171.369 137.758 357.957 PRESSAVG: 18000 -39.8511 -56.2014 -23.6257 -56.2014 -151.967 60.1426 -23.6257 60.1426 7.76105 GPRESSAVG: 18000 -42.4357 -57.6112 -24.0439 -54.1725 -151.717 60.3852 -24.8166 61.9503 7.36819 TIMING: 18000 CPU: 158.755, 0.00873498/step Wall: 158.755, 0.00873498/step, 0.198963 hours remaining, 3851.351562 MB of memory in use. ENERGY: 18000 1833.8339 10376.5071 6959.1027 89.5702 -67729.1967 -590.7991 0.0000 0.0000 22046.8115 -27014.1704 311.6028 -49060.9819 -26816.9694 310.8097 114.8733 102.6889 311434.4959 -61.3524 -62.2617 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 273.605 -433.284 154.361 -433.284 -213.471 -168.072 154.361 -168.072 22.1524 GPRESSURE: 18500 306.089 -517.089 357.774 -390.937 -211.808 -208.991 148.708 -78.6533 -18.0433 PRESSAVG: 18500 28.2818 -16.7303 28.2496 -16.7303 -57.6918 15.5884 28.2496 15.5884 7.49734 GPRESSAVG: 18500 27.6793 -18.0346 26.8345 -17.5458 -59.9093 13.927 28.7303 14.6055 8.99723 TIMING: 18500 CPU: 163.152, 0.00879451/step Wall: 163.152, 0.00879451/step, 0.199098 hours remaining, 3851.351562 MB of memory in use. ENERGY: 18500 1880.1566 10451.0696 6860.2393 79.2878 -67772.9836 -498.8418 0.0000 0.0000 21836.1933 -27164.8789 308.6259 -49001.0722 -27051.1359 311.4783 27.4289 25.4126 311263.7139 -7.3042 -7.7442 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 376.989 -230.688 -10.999 -230.688 285.595 150.608 -10.999 150.608 -167.714 GPRESSURE: 19000 439.028 -130.605 -80.3588 -267.249 304.304 7.18831 -27.107 308.653 -239.395 PRESSAVG: 19000 59.3056 -26.2346 -35.6068 -26.2346 -83.044 39.528 -35.6068 39.528 -18.5413 GPRESSAVG: 19000 59.271 -26.4667 -36.6012 -27.81 -82.5033 39.9771 -34.4782 38.8673 -19.3294 TIMING: 19000 CPU: 167.593, 0.00888107/step Wall: 167.593, 0.00888107/step, 0.199824 hours remaining, 3851.351562 MB of memory in use. ENERGY: 19000 1847.4000 10448.2646 6917.1201 81.1333 -67741.9182 -804.8136 0.0000 0.0000 21901.3619 -27351.4519 309.5470 -49252.8138 -27213.6131 310.8822 164.9565 167.9789 310559.7649 -14.0933 -14.1873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 194.648 LDB: ============== END OF LOAD BALANCING =============== 194.649 LDB: =============== DONE WITH MIGRATION ================ 194.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 195.003 LDB: Largest compute 128 load 0.052285 is 17.2% of average load 0.303139 LDB: Average compute 0.010274 is 3.4% of average load 0.303139 LDB: TIME 195.007 LOAD: AVG 0.303139 MAX 0.331751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.35 MB LDB: TIME 195.009 LOAD: AVG 0.303139 MAX 0.331751 PROXIES: TOTAL 1155 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: TIME 195.013 LOAD: AVG 0.303139 MAX 0.319487 PROXIES: TOTAL 1155 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: ============== END OF LOAD BALANCING =============== 195.016 LDB: =============== DONE WITH MIGRATION ================ 195.019 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 158.392 -82.5183 278.274 -82.5183 -334.395 327.506 278.274 327.506 -1039.76 GPRESSURE: 19500 137.898 -10.2863 221.541 -116.724 -201.249 574.459 102.341 166.636 -920.19 PRESSAVG: 19500 -12.8334 -14.3998 -41.9175 -14.3998 -79.1659 42.1802 -41.9175 42.1802 7.52467 GPRESSAVG: 19500 -12.0933 -12.0807 -42.0436 -15.4013 -81.3812 39.6604 -42.1388 43.0178 8.88881 TIMING: 19500 CPU: 172.032, 0.00887831/step Wall: 172.032, 0.00887831/step, 0.198529 hours remaining, 3851.351562 MB of memory in use. ENERGY: 19500 1896.2280 10424.2670 6933.7400 97.9639 -67738.8576 -682.4917 0.0000 0.0000 22142.3300 -26926.8204 312.9528 -49069.1504 -26684.1077 311.4703 -405.2557 -327.8469 310100.7298 -28.1582 -28.1952 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 -402.679 -490.049 -391.01 -490.049 -763.062 389.189 -391.01 389.189 -277.06 GPRESSURE: 20000 -466.198 -424.471 -313.238 -420.836 -489.024 299.303 -257.513 516.307 -465.754 PRESSAVG: 20000 -22.3919 -36.2403 -76.2584 -36.2403 -68.6208 54.866 -76.2584 54.866 4.20072 GPRESSAVG: 20000 -21.644 -36.1379 -76.3671 -38.7875 -68.7138 51.3151 -75.0417 57.8644 2.87138 TIMING: 20000 CPU: 176.468, 0.00887158/step Wall: 176.468, 0.00887158/step, 0.197146 hours remaining, 3851.351562 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 1921.0918 10513.3053 6949.4102 74.7523 -67529.6207 -816.0287 0.0000 0.0000 21747.2974 -27139.7924 307.3695 -48887.0899 -27011.6598 310.9881 -480.9336 -473.6586 310092.9262 -28.9373 -29.1621 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 -271.797 -209.262 -17.773 -209.262 140.541 26.3187 -17.773 26.3187 278.442 GPRESSURE: 20500 -49.4174 -167.887 -120.983 -59.7867 99.3838 80.6935 -299.256 -93.5873 221.687 PRESSAVG: 20500 -155.86 -68.4665 4.45482 -68.4665 -64.8388 72.2888 4.45482 72.2888 -7.7917 GPRESSAVG: 20500 -156.879 -68.7937 3.01787 -66.3111 -67.358 70.2428 3.71617 70.8913 -7.31997 TIMING: 20500 CPU: 180.925, 0.00891437/step Wall: 180.925, 0.00891437/step, 0.196859 hours remaining, 3851.351562 MB of memory in use. ENERGY: 20500 1889.5603 10338.9794 6926.6479 75.2954 -67652.6918 -686.7431 0.0000 0.0000 21915.3147 -27193.6371 309.7442 -49108.9518 -26930.0486 309.9282 49.0621 90.5512 310650.6246 -76.1633 -77.1858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 208.845 LDB: ============== END OF LOAD BALANCING =============== 208.845 LDB: =============== DONE WITH MIGRATION ================ 208.847 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 209.198 LDB: Largest compute 128 load 0.049298 is 16.3% of average load 0.302890 LDB: Average compute 0.010299 is 3.4% of average load 0.302890 LDB: TIME 209.201 LOAD: AVG 0.30289 MAX 0.330755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.35 MB LDB: TIME 209.204 LOAD: AVG 0.30289 MAX 0.330755 PROXIES: TOTAL 1155 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: TIME 209.208 LOAD: AVG 0.30289 MAX 0.319581 PROXIES: TOTAL 1158 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: ============== END OF LOAD BALANCING =============== 209.211 LDB: =============== DONE WITH MIGRATION ================ 209.212 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 322.871 -210.067 -318.935 -210.067 -392.242 87.4581 -318.935 87.4581 538.706 GPRESSURE: 21000 319.703 -220.911 -372.706 -227.44 -340.327 97.4831 -382.16 40.9279 622.424 PRESSAVG: 21000 -95.5537 -34.064 -58.5337 -34.064 -88.392 36.6514 -58.5337 36.6514 9.72611 GPRESSAVG: 21000 -93.352 -32.137 -57.7623 -34.8572 -88.96 36.8718 -60.8829 35.8261 11.2009 TIMING: 21000 CPU: 185.335, 0.00881986/step Wall: 185.335, 0.00881986/step, 0.193547 hours remaining, 3851.351562 MB of memory in use. ENERGY: 21000 1863.2436 10383.4474 6940.3836 96.5506 -67721.4642 -710.7201 0.0000 0.0000 22138.4814 -27010.0777 312.8984 -49148.5591 -26689.9598 310.5594 156.4449 200.5998 309112.4936 -58.0732 -57.0370 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 -620.802 264.664 95.04 264.664 -118.387 268.848 95.04 268.848 266.699 GPRESSURE: 21500 -447.943 303.74 235.364 22.1455 -152.908 242.516 277.044 191.867 179.734 PRESSAVG: 21500 16.6061 -50.2654 -72.0947 -50.2654 -98.4306 -19.1988 -72.0947 -19.1988 0.455252 GPRESSAVG: 21500 17.7994 -50.5107 -72.7083 -52.0442 -99.4961 -19.8608 -71.8774 -20.2446 2.84584 TIMING: 21500 CPU: 189.859, 0.00904828/step Wall: 189.859, 0.00904828/step, 0.197303 hours remaining, 3851.351562 MB of memory in use. ENERGY: 21500 1870.9187 10425.4201 6965.5952 84.4713 -67805.7839 -783.7634 0.0000 0.0000 22186.9841 -27056.1578 313.5839 -49243.1420 -26796.9855 311.0951 -157.4968 -140.3723 308582.3995 -27.1231 -26.2836 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 304.877 379.109 381.235 379.109 -104.94 -121.946 381.235 -121.946 222.773 GPRESSURE: 22000 222.442 501.123 423.115 202.532 -58.7033 -126.277 376.601 36.9097 318.01 PRESSAVG: 22000 -37.5632 -12.0377 -10.2157 -12.0377 -81.4703 -31.9443 -10.2157 -31.9443 -0.265544 GPRESSAVG: 22000 -38.5011 -10.6364 -12.2234 -11.3893 -81.3628 -31.9904 -10.2193 -31.649 -0.193398 TIMING: 22000 CPU: 194.343, 0.00896743/step Wall: 194.343, 0.00896743/step, 0.194294 hours remaining, 3851.351562 MB of memory in use. ENERGY: 22000 1851.5912 10405.7351 6906.5346 104.8802 -67725.6445 -680.2523 0.0000 0.0000 21946.2026 -27190.9531 310.1808 -49137.1557 -26975.9762 310.3691 140.9032 160.5830 309496.4154 -39.7663 -40.0191 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 -140.229 438.743 -28.8841 438.743 -208.051 418.223 -28.8841 418.223 184.483 GPRESSURE: 22500 -57.0323 254.616 -1.60248 497.301 -122.973 329.983 53.8631 483.501 200.869 PRESSAVG: 22500 53.4915 -14.1342 -7.96474 -14.1342 -5.78355 24.3152 -7.96474 24.3152 11.944 GPRESSAVG: 22500 53.2192 -12.8053 -7.0148 -13.7336 -6.25382 26.1777 -8.78412 23.7605 14.3478 TIMING: 22500 CPU: 198.755, 0.00882428/step Wall: 198.755, 0.00882428/step, 0.189967 hours remaining, 3851.351562 MB of memory in use. ENERGY: 22500 1872.4431 10414.8191 6869.7346 91.1782 -67712.8949 -761.8257 0.0000 0.0000 21953.7286 -27272.8170 310.2871 -49226.5456 -27142.2727 311.2827 -54.5992 6.9548 308479.5858 19.8840 20.4377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 223.176 LDB: ============== END OF LOAD BALANCING =============== 223.176 LDB: =============== DONE WITH MIGRATION ================ 223.177 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 223.527 LDB: Largest compute 128 load 0.054926 is 18.1% of average load 0.303302 LDB: Average compute 0.010322 is 3.4% of average load 0.303302 LDB: TIME 223.53 LOAD: AVG 0.303302 MAX 0.340966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.35 MB LDB: TIME 223.532 LOAD: AVG 0.303302 MAX 0.340966 PROXIES: TOTAL 1158 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: TIME 223.536 LOAD: AVG 0.303302 MAX 0.320014 PROXIES: TOTAL 1158 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: ============== END OF LOAD BALANCING =============== 223.539 LDB: =============== DONE WITH MIGRATION ================ 223.542 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 84.1646 -319.837 201.879 -319.837 -345.515 -117.219 201.879 -117.219 209.871 GPRESSURE: 23000 109.821 -461.896 280.757 -248.865 -280.256 158.031 66.4072 -243.858 170.789 PRESSAVG: 23000 -80.1861 -51.2456 8.31668 -51.2456 -176.064 48.8777 8.31668 48.8777 1.46146 GPRESSAVG: 23000 -79.3425 -51.3013 10.7125 -51.8754 -176.261 48.4143 7.31272 48.8289 0.932196 TIMING: 23000 CPU: 203.119, 0.00872875/step Wall: 203.119, 0.00872875/step, 0.186698 hours remaining, 3851.351562 MB of memory in use. ENERGY: 23000 1875.4023 10319.8680 6942.2672 86.4367 -67878.1431 -596.9266 0.0000 0.0000 21838.8719 -27412.2236 308.6638 -49251.0955 -27260.6381 309.7209 -17.1596 0.1179 308894.0695 -84.9296 -84.8904 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 -72.295 -119.173 175.99 -119.173 -436.333 66.3777 175.99 66.3777 -268.079 GPRESSURE: 23500 -91.3229 -52.9663 320.207 -35.3425 -334.891 101.317 262.878 13.4318 -300.563 PRESSAVG: 23500 -34.1596 -44.3939 10.7258 -44.3939 -87.5609 16.9537 10.7258 16.9537 -3.76475 GPRESSAVG: 23500 -31.9588 -45.7278 12.3591 -42.5069 -88.8144 16.8885 13.7252 15.3856 -3.81041 TIMING: 23500 CPU: 207.504, 0.00876902/step Wall: 207.504, 0.00876902/step, 0.186342 hours remaining, 3851.351562 MB of memory in use. ENERGY: 23500 1901.6208 10265.7372 6951.4928 81.3344 -67585.6259 -732.5771 0.0000 0.0000 21984.4105 -27133.6073 310.7208 -49118.0178 -26858.2734 308.5606 -258.9022 -242.2590 311132.5123 -41.8284 -41.5279 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 -269.588 -212.137 -198.956 -212.137 446.964 260.918 -198.956 260.918 -714.121 GPRESSURE: 24000 -179.162 -377.969 -238.992 -1.36772 367.482 261.043 -69.2455 189.698 -700.747 PRESSAVG: 24000 48.7603 -1.82408 -41.5071 -1.82408 -82.08 16.1658 -41.5071 16.1658 15.671 GPRESSAVG: 24000 49.224 -2.10675 -42.9323 -1.79845 -83.2928 14.1343 -41.3986 16.2496 15.5668 TIMING: 24000 CPU: 211.849, 0.00869003/step Wall: 211.849, 0.00869003/step, 0.183456 hours remaining, 3851.351562 MB of memory in use. ENERGY: 24000 1868.4673 10364.5167 6922.7904 86.2953 -67489.6065 -757.7467 0.0000 0.0000 21786.7119 -27218.5715 307.9266 -49005.2834 -27146.8150 310.5021 -178.9151 -170.8092 310748.6805 -5.8829 -6.1674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 237.124 LDB: ============== END OF LOAD BALANCING =============== 237.124 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 237.126 LDB: ============= START OF LOAD BALANCING ============== 237.475 LDB: Largest compute 128 load 0.053889 is 17.8% of average load 0.302646 LDB: Average compute 0.010251 is 3.4% of average load 0.302646 LDB: TIME 237.478 LOAD: AVG 0.302646 MAX 0.331163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.35 MB LDB: TIME 237.48 LOAD: AVG 0.302646 MAX 0.331163 PROXIES: TOTAL 1158 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: TIME 237.485 LOAD: AVG 0.302646 MAX 0.319108 PROXIES: TOTAL 1154 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3851.35 MB LDB: ============== END OF LOAD BALANCING =============== 237.487 LDB: =============== DONE WITH MIGRATION ================ 237.49 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 203.566 -107.863 -344.259 -107.863 -740.688 -153.597 -344.259 -153.597 168.56 GPRESSURE: 24500 182.749 -15.7292 -398.907 298.234 -788.148 -177.644 -369.597 -171.495 225.759 PRESSAVG: 24500 -9.61594 18.1611 -32.0371 18.1611 -161.456 27.0676 -32.0371 27.0676 0.253666 GPRESSAVG: 24500 -9.22249 20.2242 -32.8189 18.9815 -162.319 27.2838 -32.1524 26.6474 0.56668 TIMING: 24500 CPU: 216.176, 0.00865369/step Wall: 216.176, 0.00865369/step, 0.181487 hours remaining, 3851.351562 MB of memory in use. ENERGY: 24500 1885.5348 10441.0367 6929.0689 81.2945 -67794.8624 -674.2407 0.0000 0.0000 21793.5176 -27338.6506 308.0228 -49132.1682 -27176.3725 309.2389 -122.8538 -126.5467 311381.2997 -56.9393 -56.9918 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 -351.771 208.196 -362.463 208.196 -280.686 -96.0452 -362.463 -96.0452 -812.671 GPRESSURE: 25000 -356.779 320.672 -283.424 202.685 -221.995 55.0085 -154.847 121.024 -777.058 PRESSAVG: 25000 -36.4773 -59.1772 -25.5442 -59.1772 -196.583 40.8527 -25.5442 40.8527 -24.9963 GPRESSAVG: 25000 -35.3759 -61.2526 -25.0185 -59.7356 -195.174 40.4393 -24.4643 40.4801 -24.1345 TIMING: 25000 CPU: 220.512, 0.00867349/step Wall: 220.512, 0.00867349/step, 0.180698 hours remaining, 3851.351562 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 1823.0620 10266.6511 6968.6945 89.4579 -67977.8011 -661.6664 0.0000 0.0000 21969.6963 -27521.9058 310.5128 -49491.6021 -27335.9582 309.3021 -481.7095 -451.9441 311135.8656 -86.0188 -84.8949 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 194.597 83.7736 -170.557 83.7736 -46.8888 399.487 -170.557 399.487 -88.2238 GPRESSURE: 25500 262.906 3.54015 -208.939 47.2552 -176.586 498.283 -159.963 458.616 -0.296881 PRESSAVG: 25500 -28.5655 -67.793 15.8462 -67.793 -99.5001 5.05552 15.8462 5.05552 -7.20982 GPRESSAVG: 25500 -26.6826 -68.3368 16.3433 -67.3746 -102.555 4.78637 16.4868 3.93442 -7.07404 TIMING: 25500 CPU: 225.093, 0.00916118/step Wall: 225.093, 0.00916118/step, 0.189586 hours remaining, 3857.351562 MB of memory in use. ENERGY: 25500 1902.2824 10275.0347 6904.0488 86.8472 -67913.2828 -679.2069 0.0000 0.0000 21922.6509 -27501.6258 309.8479 -49424.2766 -27271.6574 309.0142 19.8281 28.6743 309731.6178 -45.0918 -45.4371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 251.255 LDB: ============== END OF LOAD BALANCING =============== 251.255 LDB: =============== DONE WITH MIGRATION ================ 251.256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 251.606 LDB: Largest compute 128 load 0.055249 is 18.2% of average load 0.303550 LDB: Average compute 0.010325 is 3.4% of average load 0.303550 LDB: TIME 251.608 LOAD: AVG 0.30355 MAX 0.334904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.35 MB LDB: TIME 251.611 LOAD: AVG 0.30355 MAX 0.334904 PROXIES: TOTAL 1154 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3857.35 MB LDB: TIME 251.612 LOAD: AVG 0.30355 MAX 0.320286 PROXIES: TOTAL 1154 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3857.35 MB LDB: ============== END OF LOAD BALANCING =============== 251.615 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 251.618 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 -401.135 -114.698 43.9411 -114.698 -323.025 34.3233 43.9411 34.3233 -666.557 GPRESSURE: 26000 -270.991 -50.2306 53.5151 -195.602 -292.017 195.463 90.4685 34.5197 -772.534 PRESSAVG: 26000 -1.52004 18.8994 -28.3449 18.8994 -124.985 22.6192 -28.3449 22.6192 0.299625 GPRESSAVG: 26000 -2.94584 17.6537 -29.3964 19.7864 -123.282 23.2042 -28.4005 24.0507 -1.8916 TIMING: 26000 CPU: 229.452, 0.00871915/step Wall: 229.452, 0.00871915/step, 0.179227 hours remaining, 3857.351562 MB of memory in use. ENERGY: 26000 1826.9821 10344.8906 6910.9991 82.9074 -67895.2934 -712.7050 0.0000 0.0000 21879.9271 -27562.2922 309.2441 -49442.2192 -27362.0353 308.5748 -463.5722 -445.1805 310136.7384 -42.0683 -42.7065 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 -393.02 150.236 62.7701 150.236 -976.445 445.482 62.7701 445.482 -1176.96 GPRESSURE: 26500 -579.873 22.4712 82.6128 234.664 -926.005 411.718 -143.251 409.22 -1089.12 PRESSAVG: 26500 -53.741 4.38423 39.7638 4.38423 -129.677 -15.2713 39.7638 -15.2713 -5.32965 GPRESSAVG: 26500 -54.5403 4.58365 40.7809 6.19787 -129.545 -16.2814 37.177 -16.7482 -3.8554 TIMING: 26500 CPU: 233.801, 0.00869742/step Wall: 233.801, 0.00869742/step, 0.177572 hours remaining, 3857.351562 MB of memory in use. ENERGY: 26500 1900.9716 10291.6468 6944.5917 83.2731 -67739.9734 -766.5796 0.0000 0.0000 21871.3572 -27414.7126 309.1229 -49286.0698 -27240.9522 308.9406 -848.8077 -864.9976 310757.2982 -62.9158 -62.6470 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 -161.886 296.9 -293.084 296.9 525.685 34.177 -293.084 34.177 -315.908 GPRESSURE: 27000 -47.0232 470.561 -355.607 61.8559 356.089 -38.1785 -301.236 86.2216 -228.335 PRESSAVG: 27000 -64.6275 -29.9583 -19.9911 -29.9583 -92.5247 44.529 -19.9911 44.529 3.71456 GPRESSAVG: 27000 -63.7966 -29.4964 -20.1842 -29.7154 -93.3987 45.4229 -20.0081 45.7829 4.53111 TIMING: 27000 CPU: 238.152, 0.00870233/step Wall: 238.152, 0.00870234/step, 0.176464 hours remaining, 3857.351562 MB of memory in use. ENERGY: 27000 1867.6758 10302.3186 6953.6188 69.4813 -67977.8170 -423.3762 0.0000 0.0000 21761.8092 -27446.2895 307.5746 -49208.0987 -27315.9905 309.1683 15.9637 26.9105 310357.8513 -51.1459 -50.8881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 265.167 LDB: ============== END OF LOAD BALANCING =============== 265.167 LDB: =============== DONE WITH MIGRATION ================ 265.169 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 265.514 LDB: Largest compute 128 load 0.051692 is 17.1% of average load 0.302845 LDB: Average compute 0.010297 is 3.4% of average load 0.302845 LDB: TIME 265.516 LOAD: AVG 0.302845 MAX 0.327907 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.35 MB LDB: TIME 265.519 LOAD: AVG 0.302845 MAX 0.327907 PROXIES: TOTAL 1154 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3857.35 MB LDB: TIME 265.522 LOAD: AVG 0.302845 MAX 0.319331 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3857.35 MB LDB: ============== END OF LOAD BALANCING =============== 265.524 LDB: =============== DONE WITH MIGRATION ================ 265.527 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 -757.35 62.2515 -373.59 62.2515 501.862 197.487 -373.59 197.487 277.835 GPRESSURE: 27500 -563.475 -15.4445 -447.942 50.018 442.249 54.6219 -375.73 84.9921 212.855 PRESSAVG: 27500 24.1211 -32.0872 25.3481 -32.0872 -115.543 110.181 25.3481 110.181 -11.5364 GPRESSAVG: 27500 25.1537 -37.4529 24.7758 -31.4495 -114.952 108.562 24.1307 109.733 -10.8688 TIMING: 27500 CPU: 242.501, 0.00869797/step Wall: 242.501, 0.00869797/step, 0.175167 hours remaining, 3857.351562 MB of memory in use. ENERGY: 27500 1837.9948 10227.0394 6883.7129 78.9886 -67969.8649 -488.8603 0.0000 0.0000 21851.6265 -27579.3629 308.8441 -49430.9895 -27445.0445 308.2848 7.4491 30.5427 311305.4420 -34.3195 -33.5558 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 15.1581 -292.366 -100.38 -292.366 -302.254 313.862 -100.38 313.862 630.65 GPRESSURE: 28000 37.8267 -253.106 20.6651 -274.331 -171.944 334.196 -137.741 263.721 610.614 PRESSAVG: 28000 -44.9725 -49.2148 50.1803 -49.2148 -76.7817 63.2382 50.1803 63.2382 -0.80842 GPRESSAVG: 28000 -46.2715 -49.6368 50.4022 -49.5832 -77.0621 64.903 50.1307 63.2607 -0.0707071 TIMING: 28000 CPU: 246.786, 0.00857032/step Wall: 246.786, 0.00857032/step, 0.171406 hours remaining, 3857.351562 MB of memory in use. ENERGY: 28000 1839.9854 10228.6135 6929.2292 84.5288 -68041.6664 -467.6194 0.0000 0.0000 21919.5619 -27507.3669 309.8042 -49426.9288 -27236.8386 307.3362 114.5181 158.8322 310664.0820 -40.8542 -41.1347 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 -450.426 -7.7578 66.8681 -7.7578 -199.7 -81.7119 66.8681 -81.7119 857.265 GPRESSURE: 28500 -338.563 -10.8045 88.903 10.6457 -308.415 -209.899 170.419 -390.312 884.186 PRESSAVG: 28500 -99.5377 2.5429 -25.7127 2.5429 -161.978 81.324 -25.7127 81.324 -10.7472 GPRESSAVG: 28500 -100.275 2.13401 -25.3264 2.29231 -161.307 80.3918 -25.1393 78.5102 -8.96026 TIMING: 28500 CPU: 251.132, 0.00869011/step Wall: 251.132, 0.00869011/step, 0.172595 hours remaining, 3857.351562 MB of memory in use. ENERGY: 28500 1878.7668 10194.1245 6913.8430 92.6607 -67655.4497 -685.4819 0.0000 0.0000 21820.0707 -27441.4659 308.3981 -49261.5366 -27397.8367 309.0569 69.0465 79.0694 309784.4345 -90.7543 -90.1809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 279.032 LDB: ============== END OF LOAD BALANCING =============== 279.032 LDB: =============== DONE WITH MIGRATION ================ 279.033 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 279.383 LDB: Largest compute 128 load 0.055434 is 18.2% of average load 0.304271 LDB: Average compute 0.010277 is 3.4% of average load 0.304271 LDB: TIME 279.386 LOAD: AVG 0.304271 MAX 0.330747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.35 MB LDB: TIME 279.388 LOAD: AVG 0.304271 MAX 0.330747 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3857.35 MB LDB: TIME 279.392 LOAD: AVG 0.304271 MAX 0.320904 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3857.35 MB LDB: ============== END OF LOAD BALANCING =============== 279.395 LDB: =============== DONE WITH MIGRATION ================ 279.398 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 44.5616 -239.255 96.6 -239.255 71.3791 -222.755 96.6 -222.755 615.753 GPRESSURE: 29000 65.1671 -184.947 214.314 -276.689 51.2085 -181.12 37.1295 -106.075 709.558 PRESSAVG: 29000 -67.2783 6.08183 15.2285 6.08183 -57.7004 26.4717 15.2285 26.4717 16.9064 GPRESSAVG: 29000 -66.3004 7.94063 16.0712 6.55643 -56.034 26.0481 13.211 26.5413 16.8655 TIMING: 29000 CPU: 255.519, 0.00877494/step Wall: 255.519, 0.00877494/step, 0.173061 hours remaining, 3857.351562 MB of memory in use. ENERGY: 29000 1844.1951 10397.1024 6896.0455 89.3010 -67545.1884 -697.5128 0.0000 0.0000 21962.6622 -27053.3950 310.4134 -49016.0572 -26835.0613 310.1733 243.8979 275.3111 310510.5470 -36.0241 -35.1563 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 -883.823 106.381 211.869 106.381 -485.421 50.0023 211.869 50.0023 -609.228 GPRESSURE: 29500 -895.875 176.628 129.792 72.8886 -392.025 78.4176 249.243 -93.4658 -601.183 PRESSAVG: 29500 -10.8647 -72.9445 16.9078 -72.9445 -36.7585 9.23999 16.9078 9.23999 2.64762 GPRESSAVG: 29500 -11.8787 -72.0302 17.4133 -74.7192 -36.4341 9.58356 17.226 9.78695 2.16657 TIMING: 29500 CPU: 259.874, 0.0087109/step Wall: 259.874, 0.0087109/step, 0.170589 hours remaining, 3857.351562 MB of memory in use. ENERGY: 29500 1903.1312 10392.3785 6938.2260 80.9185 -67605.7190 -707.8896 0.0000 0.0000 21982.2388 -27016.7156 310.6901 -48998.9544 -26844.5920 310.4862 -659.4906 -629.6944 311217.8466 -14.9918 -15.3821 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 -448.909 187.357 194.558 187.357 -110.912 -58.2257 194.558 -58.2257 870.766 GPRESSURE: 30000 -276.861 127.484 76.8278 -141.567 -19.1491 21.0168 83.4827 -82.9193 753.779 PRESSAVG: 30000 15.2403 -41.2919 33.6843 -41.2919 -123.151 43.5903 33.6843 43.5903 -1.17115 GPRESSAVG: 30000 13.2151 -44.1007 31.7481 -39.8176 -122.453 45.5462 34.3156 41.0721 -2.1734 TIMING: 30000 CPU: 264.235, 0.00872045/step Wall: 264.235, 0.00872045/step, 0.169564 hours remaining, 3857.351562 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 1846.3079 10317.2244 6892.9716 79.0344 -67840.0019 -463.7927 0.0000 0.0000 22019.2921 -27148.9642 311.2138 -49168.2562 -26991.1482 310.0867 103.6484 152.5897 310225.4210 -36.3606 -37.1372 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 -444.547 -46.6996 -390.991 -46.6996 -726.294 10.5868 -390.991 10.5868 -755.111 GPRESSURE: 30500 -399.151 -321.7 -392.301 82.9161 -732.755 3.44464 -371.566 -21.4274 -745.322 PRESSAVG: 30500 89.7533 -0.761121 9.92172 -0.761121 -25.9998 18.6776 9.92172 18.6776 2.90857 GPRESSAVG: 30500 89.076 -0.0686796 12.9229 -0.396301 -25.8144 19.4467 10.191 16.4879 4.39976 TIMING: 30500 CPU: 268.576, 0.00868227/step Wall: 268.576, 0.00868227/step, 0.167616 hours remaining, 3857.351562 MB of memory in use. ENERGY: 30500 1855.0838 10309.8819 6897.6155 80.1419 -67642.7940 -741.7574 0.0000 0.0000 22144.0064 -27097.8219 312.9765 -49241.8283 -26729.2555 310.6804 -641.9841 -625.7425 311007.6873 22.2207 22.5538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 292.992 LDB: ============== END OF LOAD BALANCING =============== 292.992 LDB: =============== DONE WITH MIGRATION ================ 292.994 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 293.343 LDB: Largest compute 128 load 0.060471 is 20.1% of average load 0.301510 LDB: Average compute 0.010272 is 3.4% of average load 0.301510 LDB: TIME 293.346 LOAD: AVG 0.30151 MAX 0.331575 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.35 MB LDB: TIME 293.348 LOAD: AVG 0.30151 MAX 0.331575 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3857.35 MB LDB: TIME 293.355 LOAD: AVG 0.30151 MAX 0.317976 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3857.35 MB LDB: ============== END OF LOAD BALANCING =============== 293.358 LDB: =============== DONE WITH MIGRATION ================ 293.36 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 468.076 -74.6324 -206.612 -74.6324 250.921 -77.3599 -206.612 -77.3599 -376.527 GPRESSURE: 31000 585.215 -218.758 -157.511 -98.5462 147.981 -11.8378 -180.877 -96.8515 -334.555 PRESSAVG: 31000 -13.3876 -7.25604 -54.6885 -7.25604 -63.113 57.0531 -54.6885 57.0531 -17.3639 GPRESSAVG: 31000 -14.3112 -5.56016 -54.1706 -7.1382 -62.5324 56.6876 -53.3662 57.751 -16.7373 TIMING: 31000 CPU: 272.896, 0.00864112/step Wall: 272.896, 0.00864112/step, 0.165621 hours remaining, 3857.351562 MB of memory in use. ENERGY: 31000 1790.3783 10310.6934 6883.4275 95.9083 -67873.8991 -516.4956 0.0000 0.0000 22136.4126 -27173.5745 312.8691 -49309.9871 -26931.6903 309.5331 114.1564 132.8802 311583.1998 -31.2882 -31.1936 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 13.0459 -208.678 -33.4774 -208.678 -76.9372 264.215 -33.4774 264.215 628.899 GPRESSURE: 31500 112.211 20.2755 -5.52148 -35.5429 -117.749 267.918 -98.6636 333.567 674.426 PRESSAVG: 31500 -6.48671 13.5308 -49.8658 13.5308 10.6314 -0.678866 -49.8658 -0.678866 12.0059 GPRESSAVG: 31500 -7.68541 12.3166 -50.5085 15.1571 9.9197 -2.09259 -51.3458 0.720797 12.6612 TIMING: 31500 CPU: 277.327, 0.00886141/step Wall: 277.327, 0.00886141/step, 0.168613 hours remaining, 3857.351562 MB of memory in use. ENERGY: 31500 1878.4333 10374.4298 6959.7670 72.7573 -67754.2165 -552.3362 0.0000 0.0000 21902.5976 -27118.5677 309.5645 -49021.1653 -26946.1788 310.2339 188.3358 222.9628 311447.8629 5.3835 4.9652 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 -45.3525 89.6092 206.171 89.6092 -507.065 37.6675 206.171 37.6675 -314.866 GPRESSURE: 32000 -186.812 178.658 254.1 146.346 -412.065 66.1514 219.185 -69.4195 -146.348 PRESSAVG: 32000 21.917 38.015 4.41981 38.015 -47.3062 -27.4291 4.41981 -27.4291 -15.8008 GPRESSAVG: 32000 21.3904 37.4204 3.80543 39.142 -47.5631 -27.8119 4.17365 -26.79 -15.9288 TIMING: 32000 CPU: 281.693, 0.0087317/step Wall: 281.693, 0.0087317/step, 0.164932 hours remaining, 3857.351562 MB of memory in use. ENERGY: 32000 1820.7157 10254.5995 6954.9773 82.4595 -67787.8547 -707.0043 0.0000 0.0000 22034.2107 -27347.8962 311.4247 -49382.1069 -27174.9415 310.4836 -289.0945 -248.4083 311357.3283 -13.7300 -14.0338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 306.986 LDB: ============== END OF LOAD BALANCING =============== 306.986 LDB: =============== DONE WITH MIGRATION ================ 306.987 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 307.337 LDB: Largest compute 128 load 0.056479 is 18.8% of average load 0.300620 LDB: Average compute 0.010224 is 3.4% of average load 0.300620 LDB: TIME 307.339 LOAD: AVG 0.30062 MAX 0.331554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.35 MB LDB: TIME 307.342 LOAD: AVG 0.30062 MAX 0.331554 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3857.35 MB LDB: TIME 307.347 LOAD: AVG 0.30062 MAX 0.317162 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3857.35 MB LDB: ============== END OF LOAD BALANCING =============== 307.35 LDB: =============== DONE WITH MIGRATION ================ 307.352 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 -315.095 251.925 -253.736 251.925 -443.019 -124.975 -253.736 -124.975 -354.097 GPRESSURE: 32500 -305.518 399.007 -182.211 24.4576 -487.389 -13.8701 -146.696 -207.429 -224.432 PRESSAVG: 32500 -91.5339 20.3169 -20.9758 20.3169 -42.128 -35.9958 -20.9758 -35.9958 -18.7195 GPRESSAVG: 32500 -91.5928 22.8757 -20.0467 18.3847 -42.9114 -35.0749 -18.0899 -36.9332 -17.5538 TIMING: 32500 CPU: 286.043, 0.00870002/step Wall: 286.043, 0.00870002/step, 0.163125 hours remaining, 3863.351562 MB of memory in use. ENERGY: 32500 1916.8378 10283.9352 6904.1981 96.9611 -67811.3444 -664.7470 0.0000 0.0000 21975.1421 -27299.0170 310.5898 -49274.1591 -27054.7338 309.5501 -370.7367 -339.1128 311143.0970 -50.7938 -50.6860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 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 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 543.132 -293.391 -350.293 -293.391 21.1561 -34.9509 -350.293 -34.9509 852.215 GPRESSURE: 33000 634.771 -146.99 -278.597 -158.189 42.4031 -127.214 -337.497 -153.632 809.63 PRESSAVG: 33000 -39.408 40.1872 -22.0641 40.1872 -85.1405 4.18486 -22.0641 4.18486 7.09628 GPRESSAVG: 33000 -37.8209 38.2926 -23.0669 41.3235 -86.9761 6.42489 -19.313 2.38776 7.22595 TIMING: 33000 CPU: 290.421, 0.00875528/step Wall: 290.421, 0.00875528/step, 0.162945 hours remaining, 3869.351562 MB of memory in use. ENERGY: 33000 1856.2932 10381.2673 6930.3556 83.2635 -67864.0971 -480.1537 0.0000 0.0000 21973.7647 -27119.3065 310.5703 -49093.0712 -26893.0949 309.6316 472.1677 495.6013 310796.5351 -39.1507 -39.1903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 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 -105.969 -10.9714 25.2046 -10.9714 444.474 -24.2681 25.2046 -24.2681 -84.8021 GPRESSURE: 33500 -78.2514 152.072 119.795 -64.1244 383.203 4.2968 290.846 -138.978 -7.9856 PRESSAVG: 33500 -69.5455 -20.238 37.1037 -20.238 -87.4996 0.669869 37.1037 0.669869 0.0607396 GPRESSAVG: 33500 -68.2439 -19.4086 37.4429 -22.6023 -88.6158 2.31648 36.2799 -0.121297 -0.257376 TIMING: 33500 CPU: 294.751, 0.00866139/step Wall: 294.751, 0.00866139/step, 0.159995 hours remaining, 3869.351562 MB of memory in use. ENERGY: 33500 1871.6308 10377.0917 6988.3564 86.2139 -68090.1990 -575.1055 0.0000 0.0000 22026.7210 -27315.2907 311.3188 -49342.0117 -27061.7267 309.9752 84.5677 98.9888 310674.0598 -52.3281 -52.3724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 320.889 LDB: ============== END OF LOAD BALANCING =============== 320.89 LDB: =============== DONE WITH MIGRATION ================ 320.891 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 321.237 LDB: Largest compute 128 load 0.055760 is 18.4% of average load 0.302790 LDB: Average compute 0.010256 is 3.4% of average load 0.302790 LDB: TIME 321.24 LOAD: AVG 0.30279 MAX 0.330589 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 321.242 LOAD: AVG 0.30279 MAX 0.330589 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 321.248 LOAD: AVG 0.30279 MAX 0.319233 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 321.251 LDB: =============== DONE WITH MIGRATION ================ 321.253 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 -469.228 333.497 62.0737 333.497 446.659 -136.923 62.0737 -136.923 -280.034 GPRESSURE: 34000 -342.971 198.05 61.2234 531.661 471.776 -191.351 55.8488 -136.948 -422.238 PRESSAVG: 34000 -195.895 41.0547 8.39686 41.0547 -157.595 51.287 8.39686 51.287 -6.09159 GPRESSAVG: 34000 -196.292 41.1592 8.98631 41.2907 -156.373 51.8687 8.52404 52.2673 -5.81773 TIMING: 34000 CPU: 299.08, 0.00865739/step Wall: 299.08, 0.00865739/step, 0.158719 hours remaining, 3869.351562 MB of memory in use. ENERGY: 34000 1852.1783 10285.2801 6894.3473 75.0679 -67698.5075 -606.7543 0.0000 0.0000 21818.7549 -27379.6333 308.3795 -49198.3882 -27285.9016 309.3839 -100.8678 -97.8109 311225.5100 -119.8605 -119.4941 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 -319.343 35.1687 -1.70343 35.1687 199.739 -509.542 -1.70343 -509.542 -10.6845 GPRESSURE: 34500 -219.824 99.3777 -41.3115 -115.614 179.423 -311.215 -74.039 -403.109 -56.4051 PRESSAVG: 34500 -198.653 74.9989 9.28864 74.9989 -91.5809 18.2035 9.28864 18.2035 3.5495 GPRESSAVG: 34500 -198.125 75.7389 8.67388 73.1009 -91.4445 20.5963 10.9547 16.6515 2.37287 TIMING: 34500 CPU: 303.396, 0.00863264/step Wall: 303.396, 0.00863264/step, 0.157066 hours remaining, 3869.351562 MB of memory in use. ENERGY: 34500 1926.6851 10408.8020 6898.2308 75.5312 -68009.3910 -373.6008 0.0000 0.0000 21988.4426 -27085.3001 310.7778 -49073.7427 -26867.8289 309.2285 -43.4292 -32.2688 311355.6245 -95.5615 -95.7321 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 450.323 207.609 -454.993 207.609 -220.29 400.501 -454.993 400.501 146.95 GPRESSURE: 35000 360.577 256.559 -493.707 240.37 -226.338 273.625 -477.503 367.263 322.77 PRESSAVG: 35000 -156.187 105.993 -28.7443 105.993 -194.203 16.0597 -28.7443 16.0597 16.0542 GPRESSAVG: 35000 -156.215 108.63 -29.4408 106.501 -191.428 15.7541 -27.7614 15.535 15.7269 TIMING: 35000 CPU: 307.773, 0.00875435/step Wall: 307.773, 0.00875435/step, 0.158065 hours remaining, 3869.351562 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 1849.4783 10207.5932 6909.9153 83.5033 -67817.1962 -505.5872 0.0000 0.0000 21924.4490 -27347.8443 309.8733 -49272.2933 -27213.7135 310.2087 125.6607 152.3361 311343.9248 -111.4453 -110.6389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 334.824 LDB: ============== END OF LOAD BALANCING =============== 334.824 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 334.826 LDB: ============= START OF LOAD BALANCING ============== 335.181 LDB: Largest compute 128 load 0.052853 is 17.4% of average load 0.303950 LDB: Average compute 0.010259 is 3.4% of average load 0.303950 LDB: TIME 335.184 LOAD: AVG 0.30395 MAX 0.331973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 335.186 LOAD: AVG 0.30395 MAX 0.331973 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 335.191 LOAD: AVG 0.30395 MAX 0.320448 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 335.194 LDB: =============== DONE WITH MIGRATION ================ 335.196 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 274.141 89.4264 -156.009 89.4264 619.223 151.457 -156.009 151.457 700.52 GPRESSURE: 35500 429.903 -50.656 -55.5792 208.314 547.413 143.532 -163.278 185.196 660.251 PRESSAVG: 35500 -89.1932 41.8504 -0.984752 41.8504 25.8768 92.5707 -0.984752 92.5707 -1.25927 GPRESSAVG: 35500 -88.7578 40.9796 -3.13924 40.4827 26.5251 92.7975 -1.11237 93.2872 -0.468064 TIMING: 35500 CPU: 312.186, 0.00882429/step Wall: 312.186, 0.00882429/step, 0.158102 hours remaining, 3869.351562 MB of memory in use. ENERGY: 35500 1836.6603 10311.6382 6906.0091 86.0431 -67640.8470 -675.8000 0.0000 0.0000 22218.0128 -26958.2835 314.0225 -49176.2963 -26723.2946 309.6476 531.2948 545.8560 310294.4565 -21.5252 -20.9002 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 121.348 60.9116 70.4942 60.9116 660.859 -607.653 70.4942 -607.653 214.165 GPRESSURE: 36000 324.334 175.119 27.2161 -24.9423 489.288 -723.777 207.843 -631.528 220.103 PRESSAVG: 36000 -76.9028 11.666 -16.0972 11.666 -0.267685 17.0346 -16.0972 17.0346 5.45813 GPRESSAVG: 36000 -77.5313 13.892 -13.6532 12.0844 -0.60105 17.4272 -16.33 17.6377 3.43835 TIMING: 36000 CPU: 316.663, 0.00895496/step Wall: 316.663, 0.00895496/step, 0.159199 hours remaining, 3869.351562 MB of memory in use. ENERGY: 36000 1860.5549 10368.4898 6885.4363 95.1904 -67687.0565 -577.9702 0.0000 0.0000 21859.5702 -27195.7852 308.9563 -49055.3554 -27101.6549 310.5752 332.1240 344.5753 311176.5607 -23.9041 -24.8980 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 -23.5655 -249.907 359.24 -249.907 153.226 51.2724 359.24 51.2724 -322.267 GPRESSURE: 36500 33.2538 -342.822 521.601 -199.539 68.652 52.1992 116.009 48.8439 -337.837 PRESSAVG: 36500 -33.9321 -36.9014 59.0765 -36.9014 75.1842 12.0377 59.0765 12.0377 -4.50345 GPRESSAVG: 36500 -35.2321 -38.238 58.8422 -37.7711 74.0179 10.8134 60.9869 12.9483 -4.59233 TIMING: 36500 CPU: 321.016, 0.00870592/step Wall: 321.016, 0.00870591/step, 0.153563 hours remaining, 3869.351562 MB of memory in use. ENERGY: 36500 1931.8706 10309.3244 6907.7176 82.6474 -67516.3516 -772.5076 0.0000 0.0000 21956.9283 -27100.3710 310.3324 -49057.2993 -26959.9266 310.8134 -64.2023 -78.6436 310394.6748 12.2496 11.3978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 348.883 LDB: ============== END OF LOAD BALANCING =============== 348.884 LDB: =============== DONE WITH MIGRATION ================ 348.885 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 349.233 LDB: Largest compute 1114 load 0.046000 is 15.2% of average load 0.302756 LDB: Average compute 0.010294 is 3.4% of average load 0.302756 LDB: TIME 349.236 LOAD: AVG 0.302756 MAX 0.336509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 349.239 LOAD: AVG 0.302756 MAX 0.336509 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 349.242 LOAD: AVG 0.302756 MAX 0.319392 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 349.244 LDB: =============== DONE WITH MIGRATION ================ 349.247 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 -845.684 -112.113 -588.539 -112.113 5.64862 138.866 -588.539 138.866 -845.651 GPRESSURE: 37000 -959.089 -68.6658 -469.77 -91.4925 127.922 134.236 -784.473 52.5163 -814.851 PRESSAVG: 37000 -11.3031 -22.9782 59.4966 -22.9782 122.918 26.1813 59.4966 26.1813 -15.5459 GPRESSAVG: 37000 -13.8519 -23.3064 58.5264 -21.3281 122.476 26.4717 60.81 25.558 -15.4117 TIMING: 37000 CPU: 325.363, 0.00869374/step Wall: 325.363, 0.00869374/step, 0.15214 hours remaining, 3869.351562 MB of memory in use. ENERGY: 37000 1872.0033 10371.1162 6946.6061 82.3653 -67342.3743 -913.2641 0.0000 0.0000 21930.2402 -27053.3074 309.9552 -48983.5475 -26920.5930 311.1212 -561.8954 -548.6727 311455.4656 32.0230 31.0706 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 -334.665 148.038 425.979 148.038 88.8338 245.981 425.979 245.981 -86.8186 GPRESSURE: 37500 -415.177 242.39 317.692 -196.131 151.966 235.945 437.814 306.028 -64.1783 PRESSAVG: 37500 1.36954 42.7011 -30.1743 42.7011 107.018 -19.8664 -30.1743 -19.8664 -5.05063 GPRESSAVG: 37500 2.62691 39.3802 -31.1819 42.4866 106.5 -19.9336 -30.8531 -20.3772 -6.13673 TIMING: 37500 CPU: 329.676, 0.00862529/step Wall: 329.676, 0.00862529/step, 0.149745 hours remaining, 3869.351562 MB of memory in use. ENERGY: 37500 1946.7378 10286.1108 6895.5011 73.6444 -67552.4604 -722.7858 0.0000 0.0000 21949.2361 -27124.0159 310.2237 -49073.2521 -26923.0348 310.4029 -110.8832 -109.1298 310499.9143 34.4457 34.3301 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 1111.45 19.8921 26.8229 19.8921 811.766 -6.10424 26.8229 -6.10424 -32.6569 GPRESSURE: 38000 1129.33 43.1401 -179.64 174.598 793.198 73.4022 263.685 -241.872 112.65 PRESSAVG: 38000 -13.2778 58.7435 17.938 58.7435 -39.8991 7.96737 17.938 7.96737 3.32785 GPRESSAVG: 38000 -15.4257 59.0211 17.2718 58.7488 -39.5566 7.45973 17.4922 7.60217 4.52001 TIMING: 38000 CPU: 334.019, 0.00868654/step Wall: 334.019, 0.00868654/step, 0.149601 hours remaining, 3869.351562 MB of memory in use. ENERGY: 38000 1894.2138 10282.3536 6889.1563 89.3324 -68024.1493 -343.1603 0.0000 0.0000 21672.2021 -27540.0514 306.3081 -49212.2535 -27556.4601 311.5471 630.1876 678.3909 310962.1527 -16.6163 -16.8208 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 -615.696 182.071 375.047 182.071 177.984 -133.489 375.047 -133.489 -21.9411 GPRESSURE: 38500 -636.977 23.3621 469.573 174.836 170.334 -213.417 400.62 -125.483 93.2357 PRESSAVG: 38500 -34.8986 20.0295 23.9753 20.0295 -52.4034 1.48708 23.9753 1.48708 2.92265 GPRESSAVG: 38500 -35.3151 18.8891 26.073 19.1776 -52.0391 2.78826 21.7957 1.10497 2.13052 TIMING: 38500 CPU: 338.391, 0.00874401/step Wall: 338.391, 0.008744/step, 0.149377 hours remaining, 3869.351562 MB of memory in use. ENERGY: 38500 1808.2449 10239.1752 6886.1294 83.6993 -67402.2391 -849.4329 0.0000 0.0000 22037.6916 -27196.7315 311.4739 -49234.4231 -26955.2129 308.9262 -153.2175 -124.4693 311669.3764 -28.1265 -28.4079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 362.809 LDB: ============== END OF LOAD BALANCING =============== 362.809 LDB: =============== DONE WITH MIGRATION ================ 362.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 363.16 LDB: Largest compute 128 load 0.060610 is 20.0% of average load 0.303198 LDB: Average compute 0.010257 is 3.4% of average load 0.303198 LDB: TIME 363.163 LOAD: AVG 0.303198 MAX 0.338504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 363.166 LOAD: AVG 0.303198 MAX 0.338504 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 363.171 LOAD: AVG 0.303198 MAX 0.319883 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 363.174 LDB: =============== DONE WITH MIGRATION ================ 363.175 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 55.0121 -429.2 -179.632 -429.2 91.7073 -3.41677 -179.632 -3.41677 -132.634 GPRESSURE: 39000 163.795 -423.427 20.1439 -504.147 56.8048 309.868 -113.588 -188.267 -21.1502 PRESSAVG: 39000 -4.70353 -0.606832 45.8026 -0.606832 -20.9978 16.9358 45.8026 16.9358 -7.93444 GPRESSAVG: 39000 -5.22152 -1.33231 47.3949 0.499517 -19.9801 18.8203 44.468 15.5925 -7.79132 TIMING: 39000 CPU: 342.784, 0.00878714/step Wall: 342.784, 0.00878714/step, 0.148893 hours remaining, 3869.351562 MB of memory in use. ENERGY: 39000 1828.2875 10380.5573 6880.2142 86.8805 -67675.6080 -597.9201 0.0000 0.0000 21900.0245 -27197.5640 309.5281 -49097.5885 -27020.7298 309.5080 4.6950 66.4833 310676.9222 -11.2119 -10.9977 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 -403.78 -45.5642 1.5385 -45.5642 188.87 -83.1874 1.5385 -83.1874 -52.5717 GPRESSURE: 39500 -372.465 -76.0964 86.537 -52.3278 183.207 -0.625915 203.982 79.0376 -54.9726 PRESSAVG: 39500 -18.545 26.526 17.0729 26.526 -74.9152 -14.1473 17.0729 -14.1473 -2.83856 GPRESSAVG: 39500 -18.8948 28.8374 16.5816 24.8301 -74.7694 -17.1719 15.661 -14.5177 -2.13788 TIMING: 39500 CPU: 347.237, 0.00890487/step Wall: 347.237, 0.00890488/step, 0.149651 hours remaining, 3869.351562 MB of memory in use. ENERGY: 39500 1892.9162 10309.7572 6885.3834 86.3042 -67511.0032 -730.8370 0.0000 0.0000 21912.1542 -27155.3251 309.6995 -49067.4793 -26996.2398 309.8104 -89.1603 -81.4103 312134.0943 -32.0996 -31.9340 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 -13.1677 -75.8601 18.3426 -75.8601 252.148 -60.6125 18.3426 -60.6125 -69.27 GPRESSURE: 40000 2.41011 -284.707 -67.7282 100.894 221.775 -47.4649 220.144 62.9667 77.8615 PRESSAVG: 40000 -142.913 11.1375 12.9803 11.1375 -133.807 -32.2854 12.9803 -32.2854 4.50109 GPRESSAVG: 40000 -143.773 10.3948 10.8908 10.304 -132.585 -32.871 12.4264 -30.4558 3.46237 TIMING: 40000 CPU: 351.647, 0.00881966/step Wall: 351.647, 0.00881966/step, 0.146994 hours remaining, 3869.351562 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 1888.5629 10402.3249 6893.3921 88.3139 -67660.7430 -441.6356 0.0000 0.0000 21934.3329 -26895.4520 310.0130 -48829.7849 -26684.0111 310.2322 56.5702 100.6821 312683.1294 -90.7396 -90.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 376.925 LDB: ============== END OF LOAD BALANCING =============== 376.925 LDB: =============== DONE WITH MIGRATION ================ 376.926 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 377.276 LDB: Largest compute 128 load 0.062273 is 20.7% of average load 0.300231 LDB: Average compute 0.010213 is 3.4% of average load 0.300231 LDB: TIME 377.279 LOAD: AVG 0.300231 MAX 0.329448 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 377.282 LOAD: AVG 0.300231 MAX 0.329448 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 377.285 LOAD: AVG 0.300231 MAX 0.316774 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 377.288 LDB: =============== DONE WITH MIGRATION ================ 377.29 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 -94.2309 264.267 572.069 264.267 44.8595 -46.0926 572.069 -46.0926 222.844 GPRESSURE: 40500 17.2343 262.945 519.897 -36.054 -61.7504 -106.041 496.342 -28.9126 291.299 PRESSAVG: 40500 -137.558 -53.592 -7.14657 -53.592 -180.091 -16.9812 -7.14657 -16.9812 4.53323 GPRESSAVG: 40500 -135.825 -55.6069 -8.39142 -52.8102 -180.2 -16.9158 -9.71544 -15.9967 6.32105 TIMING: 40500 CPU: 355.972, 0.00864994/step Wall: 355.972, 0.00864994/step, 0.142964 hours remaining, 3869.351562 MB of memory in use. ENERGY: 40500 1800.6680 10379.3636 6860.8417 89.3480 -67824.5051 -454.9643 0.0000 0.0000 21810.8827 -27338.3655 308.2682 -49149.2481 -27250.0010 310.9091 57.8241 82.2608 311756.4889 -104.3722 -103.2348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 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 -603.335 -55.3734 156.847 -55.3734 43.0997 78.964 156.847 78.964 -233.164 GPRESSURE: 41000 -577.073 -118.878 304.31 -5.82452 -141.053 22.9595 63.5959 83.4825 17.2941 PRESSAVG: 41000 -86.9895 22.5081 -1.93138 22.5081 -114.204 -23.6598 -1.93138 -23.6598 -12.5747 GPRESSAVG: 41000 -84.0488 22.3016 -2.09644 22.3592 -112.857 -24.9233 -0.208171 -25.6273 -12.7544 TIMING: 41000 CPU: 360.335, 0.00872685/step Wall: 360.335, 0.00872685/step, 0.143023 hours remaining, 3869.351562 MB of memory in use. ENERGY: 41000 1890.7671 10318.6641 6868.5927 81.9307 -67572.7583 -852.5320 0.0000 0.0000 21990.6453 -27274.6904 310.8089 -49265.3357 -27014.9254 307.4090 -264.4664 -233.6106 311646.7064 -71.2559 -69.8867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -28.4917 39.9241 32.731 39.9241 166.8 -322.75 32.731 -322.75 273.13 GPRESSURE: 41500 9.30386 62.3795 -72.2349 93.8347 331.869 -290.92 -3.71851 -217.155 153.711 PRESSAVG: 41500 -18.805 -42.7355 -29.5534 -42.7355 -93.018 -13.8019 -29.5534 -13.8019 -0.324613 GPRESSAVG: 41500 -18.7078 -43.2212 -31.6159 -41.9129 -92.4184 -15.7762 -28.8017 -14.8619 -0.793826 TIMING: 41500 CPU: 364.701, 0.00873281/step Wall: 364.701, 0.00873281/step, 0.141908 hours remaining, 3869.351562 MB of memory in use. ENERGY: 41500 1920.1153 10376.8288 6902.0115 83.8767 -67810.0089 -536.5271 0.0000 0.0000 21872.3496 -27191.3540 309.1370 -49063.7037 -27020.2925 309.3044 137.1463 164.9615 309926.8864 -37.3825 -37.3067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 390.869 LDB: ============== END OF LOAD BALANCING =============== 390.869 LDB: =============== DONE WITH MIGRATION ================ 390.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 391.217 LDB: Largest compute 128 load 0.057931 is 19.1% of average load 0.302817 LDB: Average compute 0.010281 is 3.4% of average load 0.302817 LDB: TIME 391.22 LOAD: AVG 0.302817 MAX 0.329498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 391.223 LOAD: AVG 0.302817 MAX 0.329498 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 391.226 LOAD: AVG 0.302817 MAX 0.319279 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 391.229 LDB: =============== DONE WITH MIGRATION ================ 391.231 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 REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 -47.0036 288.582 -170.011 288.582 -165.967 72.1556 -170.011 72.1556 -29.3316 GPRESSURE: 42000 -61.229 374.374 -280.582 196.136 -135.603 288.722 -234.743 4.02857 -29.9725 PRESSAVG: 42000 -46.3558 -13.4658 -5.98144 -13.4658 -101.36 63.7035 -5.98144 63.7035 -6.97943 GPRESSAVG: 42000 -46.4035 -13.2083 -6.0107 -12.1389 -98.761 64.3506 -7.36477 63.7247 -6.14514 TIMING: 42000 CPU: 369.078, 0.00875409/step Wall: 369.078, 0.00875408/step, 0.141038 hours remaining, 3869.351562 MB of memory in use. ENERGY: 42000 1846.1947 10292.1556 6883.6997 94.5894 -67655.3660 -664.0892 0.0000 0.0000 22038.8433 -27163.9725 311.4901 -49202.8158 -26974.2904 309.3390 -80.7676 -75.6016 311801.8316 -51.5652 -50.4365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES 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 -260.665 -345.655 -119.415 -345.655 84.7989 168.018 -119.415 168.018 162.256 GPRESSURE: 42500 -234.027 -160.838 -90.5326 -332.315 76.0911 154.813 -135.377 184.507 184.626 PRESSAVG: 42500 -4.03377 -45.6851 37.1972 -45.6851 -112.838 43.8367 37.1972 43.8367 4.66953 GPRESSAVG: 42500 -3.76939 -45.4365 41.2895 -44.7354 -113.571 41.8833 36.1146 44.349 3.94767 TIMING: 42500 CPU: 373.411, 0.00866598/step Wall: 373.411, 0.00866599/step, 0.138415 hours remaining, 3869.351562 MB of memory in use. ENERGY: 42500 1853.3420 10289.0635 6868.2418 81.4265 -67707.2093 -776.3597 0.0000 0.0000 22062.6333 -27328.8617 311.8264 -49391.4951 -27118.4348 309.7498 -4.5367 8.8969 310670.6058 -37.4008 -37.7977 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 -503.507 105.674 138.053 105.674 -386.696 -6.98927 138.053 -6.98927 -743.299 GPRESSURE: 43000 -446.812 126.328 129.269 343.863 -290.594 69.9934 97.6394 -36.6394 -829.642 PRESSAVG: 43000 5.12496 21.174 15.374 21.174 -3.03384 78.211 15.374 78.211 2.43747 GPRESSAVG: 43000 6.71043 23.1777 18.2538 20.9659 -4.63017 76.9796 17.7059 77.7681 1.03593 TIMING: 43000 CPU: 377.76, 0.00869769/step Wall: 377.76, 0.00869769/step, 0.137713 hours remaining, 3869.351562 MB of memory in use. ENERGY: 43000 1950.4439 10315.4136 6838.9294 80.8646 -67503.4970 -678.9481 0.0000 0.0000 21996.9035 -26999.8900 310.8974 -48996.7935 -26759.5862 310.4663 -544.5007 -522.3494 310844.3089 1.5095 1.0387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 404.732 LDB: ============== END OF LOAD BALANCING =============== 404.732 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 404.734 LDB: ============= START OF LOAD BALANCING ============== 405.076 LDB: Largest compute 128 load 0.058585 is 19.5% of average load 0.300760 LDB: Average compute 0.010226 is 3.4% of average load 0.300760 LDB: TIME 405.079 LOAD: AVG 0.30076 MAX 0.329414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 405.081 LOAD: AVG 0.30076 MAX 0.329414 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 405.084 LOAD: AVG 0.30076 MAX 0.316926 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 405.087 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 405.09 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 861.702 221.576 -80.3381 221.576 90.847 -409.675 -80.3381 -409.675 563.288 GPRESSURE: 43500 684.818 127.809 -137.92 361.308 266.349 -136.576 181.765 -177.836 659.429 PRESSAVG: 43500 -24.4757 -26.6761 59.0037 -26.6761 -106.559 -5.64687 59.0037 -5.64687 -7.07665 GPRESSAVG: 43500 -23.0722 -28.4274 58.9863 -26.2558 -108.306 -5.39476 56.5562 -6.20016 -6.02034 TIMING: 43500 CPU: 382.067, 0.00861333/step Wall: 382.067, 0.00861333/step, 0.135181 hours remaining, 3869.351562 MB of memory in use. ENERGY: 43500 1868.9285 10303.1327 6873.7690 78.6197 -67923.5451 -441.4288 0.0000 0.0000 22050.1637 -27190.3604 311.6501 -49240.5240 -26994.3551 310.2838 505.2791 536.8652 311290.1384 -46.0370 -45.7995 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 -185.389 318.235 -334.11 318.235 -194.426 125.234 -334.11 125.234 861.799 GPRESSURE: 44000 -252.661 71.8807 -430.734 357.646 1.69119 126.441 -258.446 109.785 747.884 PRESSAVG: 44000 -52.5965 16.2457 13.5792 16.2457 -21.4841 -10.0163 13.5792 -10.0163 12.5303 GPRESSAVG: 44000 -52.7785 17.0032 11.7305 14.3501 -21.0243 -10.6631 12.1735 -13.4458 10.8517 TIMING: 44000 CPU: 386.473, 0.00881134/step Wall: 386.473, 0.00881134/step, 0.137065 hours remaining, 3869.351562 MB of memory in use. ENERGY: 44000 1874.9399 10309.5690 6937.8771 78.7798 -67982.4596 -557.4168 0.0000 0.0000 21877.5660 -27461.1446 309.2107 -49338.7106 -27253.3684 308.8862 160.6614 165.6381 311125.8099 -20.5168 -20.9837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 305.223 29.9403 -59.2031 29.9403 311.443 -186.032 -59.2031 -186.032 1349.28 GPRESSURE: 44500 163.344 65.151 9.34321 -70.38 362.7 -48.1897 -177.944 -212.32 1490.05 PRESSAVG: 44500 -4.22172 30.5196 30.4126 30.5196 -115.855 33.1965 30.4126 33.1965 8.37696 GPRESSAVG: 44500 -3.36129 33.4756 29.7337 32.3554 -114.356 34.706 29.4445 35.2926 9.27018 TIMING: 44500 CPU: 390.863, 0.00878054/step Wall: 390.863, 0.00878054/step, 0.135367 hours remaining, 3869.351562 MB of memory in use. ENERGY: 44500 1866.2131 10381.1493 6864.6688 86.0119 -68073.6732 -486.1688 0.0000 0.0000 22065.1259 -27296.6730 311.8616 -49361.7989 -27138.2211 310.3446 655.3152 672.0317 310774.6749 -37.2333 -36.1491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 418.796 LDB: ============== END OF LOAD BALANCING =============== 418.796 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 418.798 LDB: ============= START OF LOAD BALANCING ============== 419.147 LDB: Largest compute 128 load 0.065935 is 21.9% of average load 0.300987 LDB: Average compute 0.010232 is 3.4% of average load 0.300987 LDB: TIME 419.15 LOAD: AVG 0.300987 MAX 0.337996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 419.152 LOAD: AVG 0.300987 MAX 0.337996 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 419.157 LOAD: AVG 0.300987 MAX 0.317343 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 419.159 LDB: =============== DONE WITH MIGRATION ================ 419.163 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 -488.576 93.7806 -25.5019 93.7806 -81.4981 258.175 -25.5019 258.175 453.268 GPRESSURE: 45000 -381.836 265.515 123.806 138.663 -88.2286 85.9605 -48.0535 310.805 451.668 PRESSAVG: 45000 -48.9488 18.0855 83.9044 18.0855 -130.786 -27.9384 83.9044 -27.9384 -8.74567 GPRESSAVG: 45000 -48.5525 17.8041 83.1848 16.1766 -131.331 -27.1198 84.4395 -28.1849 -8.06528 TIMING: 45000 CPU: 395.279, 0.00883224/step Wall: 395.279, 0.00883224/step, 0.134937 hours remaining, 3869.351562 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 1908.9532 10221.0092 6897.5538 75.8957 -67869.0981 -613.6466 0.0000 0.0000 21803.6417 -27575.6910 308.1659 -49379.3327 -27425.5152 309.2615 -38.9355 -6.1321 311196.9838 -62.8268 -62.6497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 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 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -183.148 284.512 -422.972 284.512 -193.547 -243.845 -422.972 -243.845 462.457 GPRESSURE: 45500 -77.7097 304.766 -364.617 398.631 -106.933 -150.876 -321.323 -167.772 310.326 PRESSAVG: 45500 -155.935 -24.2018 43.5552 -24.2018 -140.755 46.5381 43.5552 46.5381 -5.34659 GPRESSAVG: 45500 -156.75 -22.7434 46.1702 -27.1185 -141.188 47.0811 41.9933 46.2662 -6.67581 TIMING: 45500 CPU: 399.656, 0.00875459/step Wall: 399.656, 0.00875459/step, 0.132535 hours remaining, 3869.351562 MB of memory in use. ENERGY: 45500 1865.9764 10332.6111 6893.9867 99.7674 -67937.6049 -537.1861 0.0000 0.0000 22038.3187 -27244.1308 311.4827 -49282.4494 -26999.4169 308.4091 28.5874 41.8945 312173.3758 -100.6787 -101.5379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 63.3884 263.642 66.4256 263.642 339.365 92.7446 66.4256 92.7446 -263.395 GPRESSURE: 46000 4.30517 310.428 145.412 186.668 383.845 -126.846 168.395 341.86 -187.384 PRESSAVG: 46000 -75.9253 11.7093 20.506 11.7093 15.0397 39.1928 20.506 39.1928 -8.14124 GPRESSAVG: 46000 -75.5265 11.7979 21.6255 11.2565 14.8972 39.4847 20.5648 36.7569 -8.48306 TIMING: 46000 CPU: 404.033, 0.00875266/step Wall: 404.033, 0.00875266/step, 0.13129 hours remaining, 3869.351562 MB of memory in use. ENERGY: 46000 1821.8717 10392.6934 6864.9979 79.4832 -67826.6904 -530.5019 0.0000 0.0000 22045.3611 -27152.7849 311.5823 -49198.1460 -26850.0944 309.7712 46.4528 66.9222 311059.0725 -23.0089 -23.0374 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 -77.9577 -10.1765 166.533 -10.1765 -339.838 400.906 166.533 400.906 -202.491 GPRESSURE: 46500 -135.874 -14.2279 155.203 36.6043 -327.129 429.819 89.8242 61.1122 -94.9815 PRESSAVG: 46500 -149.889 4.93425 66.4678 4.93425 -50.4969 76.9114 66.4678 76.9114 23.1411 GPRESSAVG: 46500 -150.37 4.27956 66.1288 6.68237 -50.2474 75.9324 65.9596 77.5997 22.2207 TIMING: 46500 CPU: 408.339, 0.0086119/step Wall: 408.339, 0.0086119/step, 0.127982 hours remaining, 3869.351562 MB of memory in use. ENERGY: 46500 1867.8164 10370.0418 6909.5614 99.2873 -67647.3136 -684.4833 0.0000 0.0000 21998.8016 -27086.2884 310.9242 -49085.0901 -26877.9757 310.8079 -206.7622 -185.9948 311711.9330 -59.0815 -59.4656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 432.754 LDB: ============== END OF LOAD BALANCING =============== 432.754 LDB: =============== DONE WITH MIGRATION ================ 432.755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 433.1 LDB: Largest compute 128 load 0.061727 is 20.4% of average load 0.302687 LDB: Average compute 0.010262 is 3.4% of average load 0.302687 LDB: TIME 433.104 LOAD: AVG 0.302687 MAX 0.3311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 433.106 LOAD: AVG 0.302687 MAX 0.3311 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 433.111 LOAD: AVG 0.302687 MAX 0.319285 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 433.114 LDB: =============== DONE WITH MIGRATION ================ 433.116 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 6.9024 100.442 -11.9162 100.442 -878.849 -56.5941 -11.9162 -56.5941 -37.791 GPRESSURE: 47000 -66.8197 85.7563 -94.2748 59.7082 -725.368 95.4016 -70.2096 -111.603 -17.7525 PRESSAVG: 47000 -153.115 -27.4129 43.1995 -27.4129 -19.5508 29.2529 43.1995 29.2529 13.609 GPRESSAVG: 47000 -154.03 -28.8148 43.4489 -28.9316 -19.549 28.3258 42.8967 27.2605 12.4022 TIMING: 47000 CPU: 412.724, 0.00877143/step Wall: 412.724, 0.00877143/step, 0.129135 hours remaining, 3869.351562 MB of memory in use. ENERGY: 47000 1888.9044 10423.2000 6936.6870 81.8319 -67590.4026 -890.3339 0.0000 0.0000 21922.4442 -27227.6689 309.8450 -49150.1131 -27015.6029 311.1016 -303.2458 -269.9800 310751.2534 -53.0190 -53.7256 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 225.735 -77.1891 -24.6574 -77.1891 -274.948 -165.281 -24.6574 -165.281 193.346 GPRESSURE: 47500 227.328 101.262 -69.9602 -100.088 -240.21 33.8937 -15.6118 -260.656 203.814 PRESSAVG: 47500 -35.5584 -51.6925 5.36954 -51.6925 -24.7958 -10.1357 5.36954 -10.1357 6.33449 GPRESSAVG: 47500 -36.316 -50.3283 5.42858 -51.1579 -22.6066 -7.08869 4.84993 -9.12334 6.93875 TIMING: 47500 CPU: 417.117, 0.00878575/step Wall: 417.117, 0.00878576/step, 0.128126 hours remaining, 3869.351562 MB of memory in use. ENERGY: 47500 1870.8212 10341.0380 6881.7129 92.3800 -67873.1494 -644.3200 0.0000 0.0000 21811.5289 -27519.9884 308.2773 -49331.5173 -27245.4437 309.9352 48.0442 63.6441 309640.0134 -18.0066 -17.3279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 -350.684 -9.32855 -206.837 -9.32855 130.538 1.22387 -206.837 1.22387 748.34 GPRESSURE: 48000 -338.276 -29.3484 -176.052 50.6416 46.2469 -56.0438 -146.615 -50.555 932.015 PRESSAVG: 48000 -40.0834 26.2699 -38.0371 26.2699 -23.7112 -8.43742 -38.0371 -8.43742 -2.39064 GPRESSAVG: 48000 -38.5367 24.2242 -36.928 27.0368 -24.3692 -8.13703 -38.8969 -8.98738 -2.38679 TIMING: 48000 CPU: 421.497, 0.00875873/step Wall: 421.497, 0.00875873/step, 0.126515 hours remaining, 3869.351562 MB of memory in use. ENERGY: 48000 1845.0085 10310.0012 6882.7639 84.3740 -67763.0342 -569.0579 0.0000 0.0000 21968.0371 -27241.9073 310.4894 -49209.9445 -27013.9197 309.1154 176.0645 213.3285 310216.5987 -22.0617 -21.7642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 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 LDB: ============= START OF LOAD BALANCING ============== 446.8 LDB: ============== END OF LOAD BALANCING =============== 446.8 LDB: =============== DONE WITH MIGRATION ================ 446.801 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 447.154 LDB: Largest compute 128 load 0.057819 is 19.1% of average load 0.302038 LDB: Average compute 0.010254 is 3.4% of average load 0.302038 LDB: TIME 447.156 LOAD: AVG 0.302038 MAX 0.332874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 447.159 LOAD: AVG 0.302038 MAX 0.332874 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 447.164 LOAD: AVG 0.302038 MAX 0.318678 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 447.167 LDB: =============== DONE WITH MIGRATION ================ 447.169 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 320.213 170.236 -211.691 170.236 -266.111 231.593 -211.691 231.593 434.768 GPRESSURE: 48500 343.918 209.885 -206.269 34.3949 -245.212 155.758 -81.5793 218.158 552.171 PRESSAVG: 48500 -164.678 -45.567 -40.6307 -45.567 -71.5291 15.9311 -40.6307 15.9311 -4.46278 GPRESSAVG: 48500 -167.792 -43.5248 -42.1988 -44.5708 -70.5186 16.4623 -36.9621 16.5803 -4.42439 TIMING: 48500 CPU: 425.886, 0.00877981/step Wall: 425.886, 0.00877981/step, 0.1256 hours remaining, 3869.351562 MB of memory in use. ENERGY: 48500 1851.4140 10360.0488 6863.8176 83.6900 -67892.5178 -532.8898 0.0000 0.0000 21922.8803 -27343.5568 309.8511 -49266.4371 -27112.2475 309.5807 162.9566 216.9592 310628.3631 -80.2232 -80.9117 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 -468.966 -249.502 -98.5703 -249.502 610.041 222.29 -98.5703 222.29 -186.85 GPRESSURE: 49000 -252.795 -217.527 -123.948 -47.2 390.025 100.777 -200.618 352.184 -142.552 PRESSAVG: 49000 -114.687 -22.7756 -18.0877 -22.7756 -70.9752 37.6409 -18.0877 37.6409 -9.77782 GPRESSAVG: 49000 -113.105 -23.3762 -17.8667 -21.4525 -69.0383 36.4455 -20.2488 39.6421 -10.8778 TIMING: 49000 CPU: 430.257, 0.00874028/step Wall: 430.257, 0.00874028/step, 0.123821 hours remaining, 3869.351562 MB of memory in use. ENERGY: 49000 1872.3763 10382.3837 6931.2871 100.0706 -68144.2316 -420.6400 0.0000 0.0000 21848.5623 -27430.1917 308.8008 -49278.7540 -27283.1479 310.0494 -15.2581 -1.7739 309505.3378 -65.1468 -64.3402 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 204.335 67.3888 76.7332 67.3888 -29.5257 -187.175 76.7332 -187.175 247.318 GPRESSURE: 49500 289.406 91.8079 -39.6407 128.472 -42.6627 -55.0009 154.481 -175.311 216.856 PRESSAVG: 49500 -93.4584 8.01753 -4.1629 8.01753 -46.9714 -61.2808 -4.1629 -61.2808 14.8431 GPRESSAVG: 49500 -92.5319 6.68519 -5.07537 9.68094 -46.4439 -59.8595 -3.73684 -62.4727 14.2938 TIMING: 49500 CPU: 434.611, 0.00870971/step Wall: 434.611, 0.00870971/step, 0.122178 hours remaining, 3869.351562 MB of memory in use. ENERGY: 49500 1848.2207 10404.9873 6911.8866 69.2466 -67818.9005 -670.7566 0.0000 0.0000 21840.1962 -27415.1195 308.6825 -49255.3158 -27343.5625 310.3600 140.7094 154.5332 310226.0328 -41.8623 -41.5607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 460.759 LDB: ============== END OF LOAD BALANCING =============== 460.76 LDB: =============== DONE WITH MIGRATION ================ 460.761 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 461.11 LDB: Largest compute 128 load 0.061047 is 20.2% of average load 0.302676 LDB: Average compute 0.010249 is 3.4% of average load 0.302676 LDB: TIME 461.113 LOAD: AVG 0.302676 MAX 0.331107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 461.116 LOAD: AVG 0.302676 MAX 0.331107 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 461.121 LOAD: AVG 0.302676 MAX 0.319257 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 461.124 LDB: =============== DONE WITH MIGRATION ================ 461.126 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 -590.898 -151.723 150.234 -151.723 -502.472 131.679 150.234 131.679 -18.9291 GPRESSURE: 50000 -432.819 3.81615 194.533 46.3803 -499.122 27.8724 108.739 -83.2906 -85.5784 PRESSAVG: 50000 -112.642 -50.9978 16.4639 -50.9978 -58.8025 -57.6417 16.4639 -57.6417 -19.5662 GPRESSAVG: 50000 -113.803 -49.372 14.5782 -50.1234 -58.3065 -57.0923 18.6325 -57.7898 -17.8403 TIMING: 50000 CPU: 438.967, 0.00871195/step Wall: 438.967, 0.00871195/step, 0.120999 hours remaining, 3869.351562 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 1924.0094 10270.9376 6903.6217 85.6279 -67685.5273 -736.3723 0.0000 0.0000 21762.5771 -27475.1259 307.5855 -49237.7030 -27413.1011 309.0270 -370.7664 -339.1733 311089.4877 -63.6704 -63.3165 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 -649.692 42.062 -168.195 42.062 -217.09 -77.9018 -168.195 -77.9018 384.713 GPRESSURE: 50500 -683.497 71.3596 -122.938 194.272 -115.284 -15.2631 -322.277 2.89469 420.38 PRESSAVG: 50500 -143.155 -114.144 41.2495 -114.144 -117.998 6.09304 41.2495 6.09304 -4.09518 GPRESSAVG: 50500 -143.191 -112.947 40.9778 -113.98 -117.086 6.66943 40.6819 8.20626 -0.924105 TIMING: 50500 CPU: 443.335, 0.00873437/step Wall: 443.335, 0.00873437/step, 0.120098 hours remaining, 3869.351562 MB of memory in use. ENERGY: 50500 1893.7852 10324.3866 6909.0654 90.4394 -67832.9889 -649.4769 0.0000 0.0000 21970.2916 -27294.4976 310.5212 -49264.7892 -27022.3487 308.4334 -160.6896 -126.1337 311147.2413 -88.4162 -87.0670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 -38.3531 -332.214 -64.0683 -332.214 233.919 118.459 -64.0683 118.459 -176.75 GPRESSURE: 51000 7.13196 -183.168 96.5518 -182.174 230.482 132.682 -313.415 171.138 -151.145 PRESSAVG: 51000 -79.7012 -84.7263 -33.0052 -84.7263 -36.0103 45.1533 -33.0052 45.1533 -3.54727 GPRESSAVG: 51000 -81.5698 -85.9872 -32.468 -83.704 -34.2934 47.3856 -32.1225 45.6797 -3.70236 TIMING: 51000 CPU: 447.675, 0.0086801/step Wall: 447.675, 0.0086801/step, 0.118146 hours remaining, 3869.351562 MB of memory in use. ENERGY: 51000 1862.6613 10386.4842 6869.3330 77.9592 -67952.7172 -395.1078 0.0000 0.0000 21970.8594 -27180.5280 310.5293 -49151.3874 -26973.7321 310.2860 6.2719 28.8231 310870.0863 -39.7529 -39.8552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 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 LDB: ============= START OF LOAD BALANCING ============== 474.694 LDB: ============== END OF LOAD BALANCING =============== 474.694 LDB: =============== DONE WITH MIGRATION ================ 474.695 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 475.044 LDB: Largest compute 128 load 0.060672 is 19.9% of average load 0.304587 LDB: Average compute 0.010273 is 3.4% of average load 0.304587 LDB: TIME 475.047 LOAD: AVG 0.304587 MAX 0.325656 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 475.049 LOAD: AVG 0.304587 MAX 0.325656 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 475.051 LOAD: AVG 0.304587 MAX 0.321279 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 475.054 LDB: =============== DONE WITH MIGRATION ================ 475.056 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 -436.975 37.7946 -7.43139 37.7946 -199.334 30.7046 -7.43139 30.7046 128.434 GPRESSURE: 51500 -398.254 -67.737 -71.2075 136.86 -71.6665 105.738 -108.854 -164.673 26.0112 PRESSAVG: 51500 -128.624 -68.9129 90.1748 -68.9129 -129.151 52.2394 90.1748 52.2394 -3.07352 GPRESSAVG: 51500 -128.964 -70.8772 89.7782 -69.9024 -129.89 53.3326 90.0269 51.0098 -3.89064 TIMING: 51500 CPU: 452.128, 0.00890673/step Wall: 452.128, 0.00890673/step, 0.119993 hours remaining, 3869.351562 MB of memory in use. ENERGY: 51500 1900.2095 10239.3123 6886.1177 75.3284 -67720.4247 -722.9779 0.0000 0.0000 21836.0657 -27506.3691 308.6241 -49342.4348 -27423.0530 309.8267 -169.2917 -147.9697 310546.6185 -86.9494 -87.5815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 82.5327 301.798 41.6381 301.798 198.627 6.66841 41.6381 6.66841 -43.3785 GPRESSURE: 52000 195.554 439.703 48.0279 153.46 222.379 122.262 121.453 -102.998 -117.216 PRESSAVG: 52000 40.6016 -22.5314 97.024 -22.5314 -19.5647 57.4776 97.024 57.4776 4.6311 GPRESSAVG: 52000 41.5988 -23.8642 96.0406 -23.1426 -20.8906 56.5226 96.0763 56.9111 2.89605 TIMING: 52000 CPU: 456.465, 0.00867398/step Wall: 456.465, 0.00867398/step, 0.115653 hours remaining, 3869.351562 MB of memory in use. ENERGY: 52000 1836.1163 10391.5947 6882.1520 82.8272 -67893.4496 -468.6569 0.0000 0.0000 21994.3200 -27175.0964 310.8609 -49169.4164 -27026.8087 309.3507 79.2603 100.2389 310792.2646 8.5560 7.8681 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 164.992 -33.3515 152.244 -33.3515 -349.409 59.005 152.244 59.005 -995.899 GPRESSURE: 52500 249.379 62.1594 128.215 -11.3101 -358.619 95.2277 15.5579 184.616 -1019.07 PRESSAVG: 52500 67.7255 37.6823 0.280211 37.6823 5.50517 -0.330165 0.280211 -0.330165 3.15807 GPRESSAVG: 52500 69.8554 36.4793 1.10105 40.099 2.6676 0.985881 1.5258 0.287907 3.51469 TIMING: 52500 CPU: 460.78, 0.00863023/step Wall: 460.78, 0.00863023/step, 0.113871 hours remaining, 3869.351562 MB of memory in use. ENERGY: 52500 1935.6971 10297.9935 6933.9195 79.1267 -67437.0263 -717.6720 0.0000 0.0000 22180.9559 -26727.0055 313.4987 -48907.9614 -26431.8150 310.6631 -393.4388 -376.1041 310596.9003 25.4629 25.3459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 488.624 LDB: ============== END OF LOAD BALANCING =============== 488.624 LDB: =============== DONE WITH MIGRATION ================ 488.625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 488.969 LDB: Largest compute 128 load 0.058614 is 19.4% of average load 0.301441 LDB: Average compute 0.010263 is 3.4% of average load 0.301441 LDB: TIME 488.972 LOAD: AVG 0.301441 MAX 0.331449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 488.975 LOAD: AVG 0.301441 MAX 0.331449 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 488.976 LOAD: AVG 0.301441 MAX 0.317931 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 488.979 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 488.982 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -322.003 -31.8655 98.0304 -31.8655 41.2867 -32.4704 98.0304 -32.4704 146.517 GPRESSURE: 53000 -305.815 -293.039 129.045 -54.5556 43.3141 -116.208 38.0598 51.846 220.407 PRESSAVG: 53000 -109.97 -36.1984 -20.6255 -36.1984 -148.299 7.19241 -20.6255 7.19241 -11.0031 GPRESSAVG: 53000 -108.841 -35.4688 -22.8997 -36.8375 -148.159 8.09847 -20.3762 6.4854 -10.04 TIMING: 53000 CPU: 465.107, 0.00865399/step Wall: 465.107, 0.00865399/step, 0.112983 hours remaining, 3869.351562 MB of memory in use. ENERGY: 53000 1884.5559 10213.2691 6920.2984 93.0635 -67451.3662 -819.2904 0.0000 0.0000 21826.5107 -27332.9589 308.4891 -49159.4696 -27231.7661 312.1613 -44.7329 -14.0313 310581.7339 -89.7575 -89.0134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 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 -435.828 183.101 115.429 183.101 -287.804 -36.7629 115.429 -36.7629 -169.343 GPRESSURE: 53500 -388.598 159.319 44.6093 233.941 -272.154 -76.4894 91.0493 75.2886 -169.142 PRESSAVG: 53500 -211.84 -71.5006 -61.0299 -71.5006 -205.804 44.3319 -61.0299 44.3319 -0.296785 GPRESSAVG: 53500 -212.41 -74.3054 -62.1388 -69.8758 -203.974 47.4045 -60.7679 45.2657 -0.65428 TIMING: 53500 CPU: 469.493, 0.00877116/step Wall: 469.493, 0.00877116/step, 0.113294 hours remaining, 3869.351562 MB of memory in use. ENERGY: 53500 1797.9501 10111.8061 6807.5232 85.0798 -67520.6108 -817.5658 0.0000 0.0000 21802.1879 -27733.6294 308.1453 -49535.8174 -27589.9651 308.5276 -297.6581 -276.6311 311152.2738 -139.3136 -139.0129 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 -664.177 108.824 118.315 108.824 -320.239 -443.803 118.315 -443.803 155.235 GPRESSURE: 54000 -427.132 80.1104 -65.2629 9.43558 -416.939 -421.741 -77.2281 -272.515 129.818 PRESSAVG: 54000 -145.519 -61.5692 -81.8993 -61.5692 -140.854 19.8096 -81.8993 19.8096 -21.8355 GPRESSAVG: 54000 -143.383 -62.1428 -81.0907 -62.9335 -141.012 21.0463 -81.7171 19.5296 -22.4618 TIMING: 54000 CPU: 473.903, 0.008821/step Wall: 473.903, 0.008821/step, 0.112713 hours remaining, 3869.351562 MB of memory in use. ENERGY: 54000 1884.7359 10277.0020 6912.2645 71.5711 -67473.8222 -795.1037 0.0000 0.0000 22034.1812 -27089.1711 311.4242 -49123.3523 -26812.1281 308.2110 -276.3934 -238.0840 311211.0384 -102.7363 -102.2857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 -429.251 -84.199 -281.975 -84.199 -484.279 -15.4611 -281.975 -15.4611 -740.056 GPRESSURE: 54500 -419.321 96.0371 -488.451 -183.786 -493.053 9.24777 -249.709 -89.6062 -768.338 PRESSAVG: 54500 -120.443 -34.8569 33.3768 -34.8569 -34.893 71.606 33.3768 71.606 12.7819 GPRESSAVG: 54500 -121.333 -33.7499 35.32 -36.8834 -34.2784 71.1667 32.0305 73.3882 11.4006 TIMING: 54500 CPU: 478.293, 0.00877969/step Wall: 478.293, 0.00877969/step, 0.110965 hours remaining, 3869.351562 MB of memory in use. ENERGY: 54500 1852.5845 10440.7185 6921.4496 93.6525 -67245.4833 -852.8383 0.0000 0.0000 21887.9637 -26901.9527 309.3576 -48789.9164 -26736.8571 311.2667 -551.1955 -560.2372 310973.1309 -47.5182 -48.0704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 502.709 LDB: ============== END OF LOAD BALANCING =============== 502.71 LDB: =============== DONE WITH MIGRATION ================ 502.711 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 503.059 LDB: Largest compute 128 load 0.058732 is 19.4% of average load 0.302773 LDB: Average compute 0.010285 is 3.4% of average load 0.302773 LDB: TIME 503.062 LOAD: AVG 0.302773 MAX 0.326492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 503.064 LOAD: AVG 0.302773 MAX 0.326492 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 503.068 LOAD: AVG 0.302773 MAX 0.31946 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 503.071 LDB: =============== DONE WITH MIGRATION ================ 503.073 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 188.008 -161.002 298.832 -161.002 -302.816 -146.283 298.832 -146.283 -585.107 GPRESSURE: 55000 158.3 -361.596 313.694 -230.504 -276.51 -39.8206 209.843 -259.694 -519.867 PRESSAVG: 55000 -94.114 -15.7145 13.891 -15.7145 -143.274 69.5174 13.891 69.5174 2.8182 GPRESSAVG: 55000 -95.081 -15.7513 13.9117 -19.1925 -142.114 69.3182 14.6579 70.9733 2.45215 TIMING: 55000 CPU: 482.679, 0.00877159/step Wall: 482.679, 0.00877159/step, 0.109645 hours remaining, 3869.351562 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 1854.5706 10326.2751 6952.1642 96.1387 -67567.9089 -848.5221 0.0000 0.0000 22011.8508 -27175.4316 311.1086 -49187.2824 -26922.0676 309.9759 -233.3050 -212.6922 310073.7017 -78.1900 -78.2477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 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 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -259.123 28.5539 -34.645 28.5539 -629.567 245.033 -34.645 245.033 360.257 GPRESSURE: 55500 -238.662 -110.96 -79.3826 -148.076 -445.533 309.434 67.3547 237.277 229.825 PRESSAVG: 55500 15.1349 -34.6753 -12.8289 -34.6753 -97.9979 70.2642 -12.8289 70.2642 6.86855 GPRESSAVG: 55500 15.2147 -38.04 -12.4998 -32.8706 -98.7492 71.2071 -12.5617 70.1988 6.77374 TIMING: 55500 CPU: 487.05, 0.00874323/step Wall: 487.05, 0.00874323/step, 0.108076 hours remaining, 3869.351562 MB of memory in use. ENERGY: 55500 1830.2672 10302.5429 6938.2808 90.4927 -67744.5722 -762.4140 0.0000 0.0000 21821.6269 -27523.7756 308.4201 -49345.4025 -27484.4246 310.6265 -176.1444 -151.4567 310130.7418 -25.3315 -25.5869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 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 -271.783 34.7153 93.2808 34.7153 -497.759 123.698 93.2808 123.698 35.5008 GPRESSURE: 56000 -389.908 -120.265 -26.0208 -55.3026 -210.791 252.213 33.3527 111.558 3.04183 PRESSAVG: 56000 8.11446 -47.7341 -1.87536 -47.7341 -8.52256 -0.625396 -1.87536 -0.625396 18.2706 GPRESSAVG: 56000 9.01054 -48.8057 -1.59698 -47.7268 -9.45845 -1.3507 -3.66203 2.11573 16.5533 TIMING: 56000 CPU: 491.387, 0.00867298/step Wall: 491.387, 0.00867298/step, 0.106003 hours remaining, 3869.351562 MB of memory in use. ENERGY: 56000 1841.6215 10263.6909 6959.1465 89.3530 -67671.6027 -872.3190 0.0000 0.0000 21775.0325 -27615.0773 307.7615 -49390.1098 -27420.9724 307.3784 -244.6803 -199.2190 311230.1050 5.9542 5.3685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 516.67 LDB: ============== END OF LOAD BALANCING =============== 516.67 LDB: =============== DONE WITH MIGRATION ================ 516.671 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 517.022 LDB: Largest compute 128 load 0.061113 is 20.2% of average load 0.302739 LDB: Average compute 0.010261 is 3.4% of average load 0.302739 LDB: TIME 517.024 LOAD: AVG 0.302739 MAX 0.331313 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 517.027 LOAD: AVG 0.302739 MAX 0.331313 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 517.032 LOAD: AVG 0.302739 MAX 0.319353 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 517.035 LDB: =============== DONE WITH MIGRATION ================ 517.038 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 349.492 -1.11919 308.396 -1.11919 -208.978 247.428 308.396 247.428 327.685 GPRESSURE: 56500 440.234 -150.403 94.6529 96.176 -165.342 377.002 387.794 211.691 258.836 PRESSAVG: 56500 32.3631 -62.8983 15.9027 -62.8983 -82.4423 56.694 15.9027 56.694 -12.1991 GPRESSAVG: 56500 32.2792 -61.4214 16.4931 -61.4481 -82.4987 55.2898 15.5666 56.7263 -11.7222 TIMING: 56500 CPU: 495.774, 0.00877374/step Wall: 495.774, 0.00877374/step, 0.106016 hours remaining, 3869.351562 MB of memory in use. ENERGY: 56500 1861.1225 10360.0426 6922.4325 81.7131 -67954.8153 -612.0053 0.0000 0.0000 22035.7203 -27305.7895 311.4460 -49341.5099 -27097.9498 309.1447 156.0665 177.9096 310378.7229 -20.7594 -20.6472 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 342.48 57.0366 243.662 57.0366 -122.876 295.978 243.662 295.978 -542.575 GPRESSURE: 57000 314.83 47.3239 403.271 70.9242 -81.5894 351.876 157.423 140.486 -441.848 PRESSAVG: 57000 -37.5513 -40.1827 -19.025 -40.1827 -64.3276 94.1089 -19.025 94.1089 1.6399 GPRESSAVG: 57000 -35.375 -39.2044 -18.9633 -40.201 -64.9126 92.6509 -17.1104 96.7301 1.8778 TIMING: 57000 CPU: 500.156, 0.00876514/step Wall: 500.156, 0.00876514/step, 0.104695 hours remaining, 3869.351562 MB of memory in use. ENERGY: 57000 1867.2626 10394.3215 6948.0766 94.2924 -67713.4598 -717.8133 0.0000 0.0000 22081.5516 -27045.7686 312.0938 -49127.3201 -26702.5034 310.4015 -107.6571 -69.5357 310842.0851 -33.4130 -32.8032 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 -444.918 -199.212 -517.677 -199.212 -468.772 -168.624 -517.677 -168.624 -225.474 GPRESSURE: 57500 -440.241 -269.606 -439.777 -335.046 -536.441 -316.698 -394.643 -74.7922 -70.3787 PRESSAVG: 57500 -40.2389 29.4755 -70.7051 29.4755 -24.7842 60.9783 -70.7051 60.9783 -10.901 GPRESSAVG: 57500 -41.3537 26.762 -72.3231 27.0379 -26.2555 60.1721 -70.1474 61.7861 -10.0527 TIMING: 57500 CPU: 504.512, 0.00871172/step Wall: 504.512, 0.00871172/step, 0.102847 hours remaining, 3869.351562 MB of memory in use. ENERGY: 57500 1908.5882 10458.4176 6894.0294 83.9668 -67933.1570 -580.7177 0.0000 0.0000 21999.2105 -27169.6622 310.9300 -49168.8727 -26938.7458 310.7887 -379.7213 -349.0202 309047.0575 -25.3080 -25.8873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 530.66 LDB: ============== END OF LOAD BALANCING =============== 530.66 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 530.662 LDB: ============= START OF LOAD BALANCING ============== 531.009 LDB: Largest compute 128 load 0.058293 is 19.3% of average load 0.302302 LDB: Average compute 0.010330 is 3.4% of average load 0.302302 LDB: TIME 531.012 LOAD: AVG 0.302302 MAX 0.336135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 531.014 LOAD: AVG 0.302302 MAX 0.336135 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 531.018 LOAD: AVG 0.302302 MAX 0.318827 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 531.02 LDB: =============== DONE WITH MIGRATION ================ 531.023 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 400.293 -362.511 198.274 -362.511 -260.211 -87.8491 198.274 -87.8491 196.452 GPRESSURE: 58000 462.573 -391.262 174.285 -394.94 -185.674 -62.7693 -75.3806 -215.887 164.045 PRESSAVG: 58000 21.996 -4.52096 2.67438 -4.52096 46.896 56.6628 2.67438 56.6628 4.23427 GPRESSAVG: 58000 22.2303 -2.55852 2.671 -3.67262 47.8057 56.1451 2.63847 55.7976 3.55212 TIMING: 58000 CPU: 508.856, 0.008688/step Wall: 508.856, 0.008688/step, 0.10136 hours remaining, 3869.351562 MB of memory in use. ENERGY: 58000 1818.5639 10454.1652 6904.4302 86.7747 -68107.9606 -553.6876 0.0000 0.0000 21850.2304 -27547.4838 308.8243 -49397.7142 -27476.2334 310.6895 112.1783 146.9815 308677.2729 24.3754 24.5294 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 73.8031 -29.9505 99.133 -29.9505 418.324 145.162 99.133 145.162 813.995 GPRESSURE: 58500 124.719 -54.9178 98.1564 -44.9036 596.654 141.426 -197.068 323.65 697.137 PRESSAVG: 58500 49.1084 -14.1213 -36.3729 -14.1213 42.0916 54.6014 -36.3729 54.6014 -7.74367 GPRESSAVG: 58500 50.9477 -12.6193 -37.2521 -15.4405 42.242 54.6978 -36.3587 56.5134 -6.0186 TIMING: 58500 CPU: 513.169, 0.00862624/step Wall: 513.169, 0.00862624/step, 0.0994414 hours remaining, 3869.351562 MB of memory in use. ENERGY: 58500 1837.6294 10409.2946 6922.3226 87.2977 -67892.9198 -630.2632 0.0000 0.0000 22011.3194 -27255.3193 311.1011 -49266.6387 -27011.2652 309.1789 435.3741 472.8365 310259.2356 27.8188 29.0570 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 -151.591 250.077 -209.042 250.077 242.074 196.957 -209.042 196.957 386.668 GPRESSURE: 59000 -111.145 -175.689 -172.226 274.389 320.95 222.546 -35.5073 239.344 333.126 PRESSAVG: 59000 69.7934 5.93738 -48.7804 5.93738 13.7036 66.2279 -48.7804 66.2279 -9.05492 GPRESSAVG: 59000 69.3629 4.78596 -48.3682 5.43297 14.0243 67.2181 -48.221 68.0655 -12.0065 TIMING: 59000 CPU: 517.461, 0.00858315/step Wall: 517.461, 0.00858315/step, 0.0977526 hours remaining, 3869.351562 MB of memory in use. ENERGY: 59000 1801.0146 10306.4384 6941.5474 82.9871 -67972.6602 -677.4160 0.0000 0.0000 22032.2409 -27485.8479 311.3968 -49518.0888 -27302.2751 309.4863 159.0505 180.9770 309333.7976 24.8140 23.7936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 544.449 LDB: ============== END OF LOAD BALANCING =============== 544.449 LDB: =============== DONE WITH MIGRATION ================ 544.451 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 544.795 LDB: Largest compute 128 load 0.060340 is 19.9% of average load 0.302907 LDB: Average compute 0.010297 is 3.4% of average load 0.302907 LDB: TIME 544.798 LOAD: AVG 0.302907 MAX 0.338761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 544.8 LOAD: AVG 0.302907 MAX 0.338761 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 544.805 LOAD: AVG 0.302907 MAX 0.319346 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 544.808 LDB: =============== DONE WITH MIGRATION ================ 544.81 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 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -92.3343 106.638 -288.591 106.638 472.539 512.295 -288.591 512.295 315.85 GPRESSURE: 59500 30.7736 50.6472 -161.569 178.956 352.389 475.103 -420.737 388.351 343.196 PRESSAVG: 59500 -18.9087 -38.6299 -5.4646 -38.6299 -58.3153 20.871 -5.4646 20.871 8.70817 GPRESSAVG: 59500 -17.594 -38.8023 -5.95112 -39.4604 -58.7531 17.5693 -6.88398 20.7971 7.08277 TIMING: 59500 CPU: 521.785, 0.0086484/step Wall: 521.785, 0.0086484/step, 0.0972945 hours remaining, 3869.351562 MB of memory in use. ENERGY: 59500 1860.2186 10350.2762 6903.1401 81.0310 -67906.7442 -589.9149 0.0000 0.0000 21845.4514 -27456.5419 308.7568 -49301.9933 -27284.1096 308.8319 232.0181 242.1195 309982.2861 -22.8386 -23.0881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 -167.33 -256.61 -166.088 -256.61 -112.889 241.517 -166.088 241.517 313.472 GPRESSURE: 60000 -24.4399 -99.9858 -196.539 -245.008 -86.1252 74.4784 -150.349 305.94 190.621 PRESSAVG: 60000 -81.5772 28.7818 -56.7583 28.7818 -31.7696 68.3501 -56.7583 68.3501 -2.64305 GPRESSAVG: 60000 -82.1447 26.2896 -55.6115 30.8524 -31.6447 67.291 -57.8049 68.8641 -3.95197 TIMING: 60000 CPU: 526.119, 0.00866722/step Wall: 526.119, 0.00866722/step, 0.0963025 hours remaining, 3869.351562 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 1884.5914 10382.2749 6910.7187 96.7440 -67688.2453 -584.6336 0.0000 0.0000 21934.9082 -27063.6417 310.0211 -48998.5499 -26899.5924 309.6184 11.0841 26.6852 311338.4511 -38.6633 -39.2471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 409.653 -438.749 26.3831 -438.749 357.16 19.5236 26.3831 19.5236 127.57 GPRESSURE: 60500 404.837 -440.62 -124.158 -382.4 280.934 54.8119 83.245 105.46 279.602 PRESSAVG: 60500 -86.4656 11.753 49.4358 11.753 -85.452 45.8562 49.4358 45.8562 -13.9862 GPRESSAVG: 60500 -85.9646 9.08401 49.0746 12.1257 -84.5786 48.4711 47.9652 45.3098 -15.1231 TIMING: 60500 CPU: 530.428, 0.00861756/step Wall: 530.428, 0.00861756/step, 0.0945538 hours remaining, 3869.351562 MB of memory in use. ENERGY: 60500 1871.7317 10417.0445 6944.5531 95.4215 -67594.1273 -624.4658 0.0000 0.0000 21870.9734 -27018.8688 309.1175 -48889.8423 -26923.7678 312.1993 298.1274 321.7912 311355.4670 -61.9679 -61.8888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 558.291 LDB: ============== END OF LOAD BALANCING =============== 558.291 LDB: =============== DONE WITH MIGRATION ================ 558.292 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 558.642 LDB: Largest compute 128 load 0.065179 is 21.5% of average load 0.303221 LDB: Average compute 0.010286 is 3.4% of average load 0.303221 LDB: TIME 558.644 LOAD: AVG 0.303221 MAX 0.329818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3869.35 MB LDB: TIME 558.647 LOAD: AVG 0.303221 MAX 0.329818 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: TIME 558.652 LOAD: AVG 0.303221 MAX 0.319883 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3869.35 MB LDB: ============== END OF LOAD BALANCING =============== 558.655 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 558.657 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 -249.822 226.408 159.392 226.408 -27.2721 96.6839 159.392 96.6839 262.399 GPRESSURE: 61000 -69.3699 -7.52944 89.8298 262.203 -99.6422 -85.4175 -8.38511 46.3424 240.776 PRESSAVG: 61000 -65.2942 -18.1418 -13.5276 -18.1418 -100.181 47.1665 -13.5276 47.1665 -8.95143 GPRESSAVG: 61000 -65.8348 -18.95 -15.0747 -20.2839 -100.487 46.1582 -14.6391 46.424 -7.93358 TIMING: 61000 CPU: 534.804, 0.00875323/step Wall: 534.804, 0.00875323/step, 0.0948267 hours remaining, 3869.351562 MB of memory in use. ENERGY: 61000 1853.0150 10423.6932 6901.9004 82.9367 -67632.9652 -639.8524 0.0000 0.0000 21928.7404 -27082.5320 309.9340 -49011.2723 -26959.0037 312.0940 -4.8983 23.9214 310688.2358 -58.1421 -58.0850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 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 -50.4362 100.522 -193.44 100.522 -271.446 283.128 -193.44 283.128 209.591 GPRESSURE: 61500 -13.8956 -157.978 -184.182 221.345 -136.655 295.004 -210.183 246.368 94.9645 PRESSAVG: 61500 -24.4234 8.10943 -50.0373 8.10943 31.4224 -18.0274 -50.0373 -18.0274 -21.0701 GPRESSAVG: 61500 -26.1133 8.77235 -51.2187 8.02448 32.4941 -16.8949 -49.1593 -19.0228 -21.4704 TIMING: 61500 CPU: 539.159, 0.00870991/step Wall: 539.159, 0.0087099/step, 0.0931476 hours remaining, 3869.351562 MB of memory in use. ENERGY: 61500 1884.6428 10337.3247 6867.6986 84.8268 -67476.4608 -860.7244 0.0000 0.0000 21859.0802 -27303.6121 308.9494 -49162.6923 -27238.4687 311.4643 -37.4303 -18.5289 309882.1652 -4.6904 -5.0299 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 -484.146 192.908 297.403 192.908 -284.514 -383.791 297.403 -383.791 224.716 GPRESSURE: 62000 -457.853 333.286 61.5804 272.538 -305.991 -199.898 318.755 -549.539 345.243 PRESSAVG: 62000 -94.44 12.562 -35.0016 12.562 20.3674 -1.63287 -35.0016 -1.63287 0.799541 GPRESSAVG: 62000 -95.964 9.88219 -35.3894 11.5001 20.2739 -2.6712 -34.7534 -0.67593 2.23592 TIMING: 62000 CPU: 543.481, 0.0086446/step Wall: 543.481, 0.0086446/step, 0.0912486 hours remaining, 3869.351562 MB of memory in use. ENERGY: 62000 1907.7488 10405.6002 6939.0041 77.9423 -67638.8870 -816.1804 0.0000 0.0000 22000.9544 -27123.8176 310.9546 -49124.7720 -26873.2732 308.8708 -181.3144 -139.5335 309941.6517 -24.4244 -24.4847 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 -435.818 -37.7591 -157.536 -37.7591 -362.481 -16.4951 -157.536 -16.4951 168.021 GPRESSURE: 62500 -466.808 220.956 -199.777 -3.58316 -270.519 26.3251 -78.8232 2.62901 175.766 PRESSAVG: 62500 -120.09 11.1244 -11.4987 11.1244 -132.556 -25.933 -11.4987 -25.933 4.18568 GPRESSAVG: 62500 -120.223 10.3073 -11.9378 11.1013 -132.177 -28.136 -11.0629 -24.2676 5.10398 TIMING: 62500 CPU: 547.811, 0.00865999/step Wall: 547.811, 0.00865999/step, 0.0902082 hours remaining, 3875.351562 MB of memory in use. ENERGY: 62500 1852.7888 10361.1309 6975.2508 87.3778 -67547.3214 -753.4594 0.0000 0.0000 21795.1349 -27229.0976 308.0456 -49024.2325 -27032.7287 309.3287 -210.0925 -187.1868 309874.3843 -82.8202 -82.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 572.233 LDB: ============== END OF LOAD BALANCING =============== 572.233 LDB: =============== DONE WITH MIGRATION ================ 572.234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 572.582 LDB: Largest compute 128 load 0.065575 is 21.6% of average load 0.302974 LDB: Average compute 0.010306 is 3.4% of average load 0.302974 LDB: TIME 572.584 LOAD: AVG 0.302974 MAX 0.327323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.35 MB LDB: TIME 572.587 LOAD: AVG 0.302974 MAX 0.327323 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3875.35 MB LDB: TIME 572.591 LOAD: AVG 0.302974 MAX 0.319678 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3875.35 MB LDB: ============== END OF LOAD BALANCING =============== 572.594 LDB: =============== DONE WITH MIGRATION ================ 572.596 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 143.924 244.427 -79.0389 244.427 -396.295 167.777 -79.0389 167.777 -442.227 GPRESSURE: 63000 52.0454 132.986 10.9151 194.362 -237.311 125.552 76.3268 30.5944 -398.612 PRESSAVG: 63000 -90.3635 -42.8734 33.7532 -42.8734 -31.4792 48.4507 33.7532 48.4507 -11.304 GPRESSAVG: 63000 -91.0927 -44.446 33.1167 -40.9341 -30.4389 45.8757 31.7833 49.8436 -12.4084 TIMING: 63000 CPU: 552.143, 0.00866233/step Wall: 552.143, 0.00866233/step, 0.0890295 hours remaining, 3875.351562 MB of memory in use. ENERGY: 63000 1840.8099 10269.7643 6970.0020 78.8964 -67593.2578 -786.1247 0.0000 0.0000 22244.5806 -26975.3294 314.3980 -49219.9100 -26646.4732 310.1113 -231.5329 -194.6259 311264.3794 -44.3822 -44.6467 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 -229.627 107.348 -243.132 107.348 -94.6465 -80.0928 -243.132 -80.0928 -301.848 GPRESSURE: 63500 -206.689 126.282 -215.691 61.4089 -132.057 -90.3899 -138.34 130.674 -275.116 PRESSAVG: 63500 26.665 -4.84195 2.95093 -4.84195 -44.1899 -31.1976 2.95093 -31.1976 12.5145 GPRESSAVG: 63500 27.2365 -2.02599 2.34326 -3.92486 -44.9256 -29.1932 1.77582 -31.5199 13.858 TIMING: 63500 CPU: 556.475, 0.00866563/step Wall: 556.475, 0.00866562/step, 0.0878598 hours remaining, 3875.351562 MB of memory in use. ENERGY: 63500 1827.1825 10420.2199 6839.4805 85.1570 -67588.7510 -708.2345 0.0000 0.0000 22058.2863 -27066.6592 311.7649 -49124.9455 -26889.7677 311.4087 -208.7072 -204.6206 310816.2035 -1.6701 -1.2770 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 557.023 107.716 -12.7245 107.716 -201.811 -263.358 -12.7245 -263.358 396.487 GPRESSURE: 64000 642.631 145.255 -103.374 101.075 -227.138 -358.435 153.425 -385.79 389.058 PRESSAVG: 64000 -3.51486 -58.8173 -44.9099 -58.8173 -24.73 -54.2613 -44.9099 -54.2613 -4.58209 GPRESSAVG: 64000 -2.49015 -57.0697 -45.2636 -58.6036 -23.5411 -54.7011 -42.005 -53.4485 -3.68696 TIMING: 64000 CPU: 560.779, 0.00860621/step Wall: 560.779, 0.00860621/step, 0.0860621 hours remaining, 3875.351562 MB of memory in use. ENERGY: 64000 1893.7843 10415.3762 6915.8993 84.8979 -67676.5995 -667.1353 0.0000 0.0000 22089.6966 -26944.0805 312.2089 -49033.7770 -26740.0074 311.4638 250.5663 268.1837 310940.6281 -10.9423 -9.9061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 586.048 LDB: ============== END OF LOAD BALANCING =============== 586.049 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 586.05 LDB: ============= START OF LOAD BALANCING ============== 586.396 LDB: Largest compute 128 load 0.069048 is 22.8% of average load 0.302296 LDB: Average compute 0.010258 is 3.4% of average load 0.302296 LDB: TIME 586.4 LOAD: AVG 0.302296 MAX 0.335161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3875.35 MB LDB: TIME 586.402 LOAD: AVG 0.302296 MAX 0.335161 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3875.35 MB LDB: TIME 586.406 LOAD: AVG 0.302296 MAX 0.318917 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3875.35 MB LDB: ============== END OF LOAD BALANCING =============== 586.408 LDB: =============== DONE WITH MIGRATION ================ 586.411 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 101.742 34.4068 487.536 34.4068 14.0518 145.327 487.536 145.327 356.495 GPRESSURE: 64500 101.004 128.298 530.43 45.6753 -80.7852 130.424 464.214 73.624 500.665 PRESSAVG: 64500 60.2557 -27.5779 -15.7043 -27.5779 -59.2996 -0.720651 -15.7043 -0.720651 -7.56753 GPRESSAVG: 64500 59.2939 -27.7338 -16.4204 -26.9212 -58.4035 -1.29917 -16.0015 -0.986025 -7.0837 TIMING: 64500 CPU: 565.124, 0.00869012/step Wall: 565.124, 0.00869012/step, 0.0856942 hours remaining, 3875.351562 MB of memory in use. ENERGY: 64500 1831.1086 10328.2496 6936.1831 78.1405 -67960.0303 -508.7791 0.0000 0.0000 21933.1167 -27362.0109 309.9958 -49295.1276 -27200.7001 311.0426 157.4295 173.6278 309607.0950 -2.2038 -2.0644 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 151.963 113.281 14.8754 113.281 -207.587 148.671 14.8754 148.671 476.752 GPRESSURE: 65000 200.765 150.598 -39.6582 6.44796 -218.686 254.608 179.874 76.3882 504.919 PRESSAVG: 65000 24.6097 -52.994 -10.8484 -52.994 -91.2109 -35.5744 -10.8484 -35.5744 5.40433 GPRESSAVG: 65000 23.5453 -52.7771 -11.0201 -51.2182 -90.303 -35.1998 -8.9914 -34.2125 5.75345 TIMING: 65000 CPU: 569.473, 0.00869868/step Wall: 569.473, 0.00869868/step, 0.0845705 hours remaining, 3881.351562 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 1862.8634 10255.5031 6981.7242 79.0062 -67622.5709 -679.6661 0.0000 0.0000 21691.1532 -27431.9868 306.5760 -49123.1401 -27406.2880 310.2090 140.3762 162.3326 310156.8256 -20.3989 -20.3347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 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 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 85.0481 -76.5614 -124.082 -76.5614 384.07 89.0614 -124.082 89.0614 756.82 GPRESSURE: 65500 348.286 -207.772 -92.4903 -208.593 323.774 96.5188 169.337 88.4395 667.899 PRESSAVG: 65500 -18.1366 -18.1996 -12.7915 -18.1996 -3.70854 -15.3705 -12.7915 -15.3705 -5.70238 GPRESSAVG: 65500 -16.6585 -17.9763 -11.6014 -17.7418 -3.24731 -13.5412 -16.6166 -17.3515 -5.28688 TIMING: 65500 CPU: 573.865, 0.00878382/step Wall: 573.865, 0.00878382/step, 0.0841782 hours remaining, 3881.351562 MB of memory in use. ENERGY: 65500 1820.4152 10321.6396 6832.6479 82.5193 -67604.0099 -640.8742 0.0000 0.0000 22043.6998 -27143.9622 311.5588 -49187.6620 -26855.5405 309.0755 408.6460 446.6534 310235.9398 -9.1825 -8.3976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 600.042 LDB: ============== END OF LOAD BALANCING =============== 600.042 LDB: =============== DONE WITH MIGRATION ================ 600.043 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 600.391 LDB: Largest compute 128 load 0.060322 is 20.0% of average load 0.301633 LDB: Average compute 0.010324 is 3.4% of average load 0.301633 LDB: TIME 600.394 LOAD: AVG 0.301633 MAX 0.327831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.35 MB LDB: TIME 600.396 LOAD: AVG 0.301633 MAX 0.327831 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3881.35 MB LDB: TIME 600.4 LOAD: AVG 0.301633 MAX 0.318204 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3881.35 MB LDB: ============== END OF LOAD BALANCING =============== 600.402 LDB: =============== DONE WITH MIGRATION ================ 600.404 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 -29.4131 205.75 64.0396 205.75 -63.7565 -348.717 64.0396 -348.717 97.688 GPRESSURE: 66000 -5.44619 162.969 -34.2021 219.753 -10.523 -154.365 110.403 -199.41 89.4654 PRESSAVG: 66000 -29.9269 -28.159 2.22107 -28.159 50.5871 13.4571 2.22107 13.4571 12.4156 GPRESSAVG: 66000 -29.3224 -27.0164 2.95693 -26.5508 47.3975 11.5351 1.30364 12.7661 13.0713 TIMING: 66000 CPU: 578.262, 0.00879506/step Wall: 578.262, 0.00879506/step, 0.0830645 hours remaining, 3881.351562 MB of memory in use. ENERGY: 66000 1867.5042 10300.8258 6881.1835 86.8559 -67596.4577 -787.8822 0.0000 0.0000 21897.4873 -27350.4833 309.4923 -49247.9705 -27214.5786 309.6392 1.5061 24.4987 310671.9043 11.0253 10.3821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -644.463 -273.389 182.767 -273.389 335.286 -29.1559 182.767 -29.1559 -46.1486 GPRESSURE: 66500 -671.555 -191.461 244.526 -361.225 304.088 -194.065 112.021 18.1936 -2.53147 PRESSAVG: 66500 78.5976 -39.3966 -13.5921 -39.3966 10.7503 55.3228 -13.5921 55.3228 15.242 GPRESSAVG: 66500 77.4879 -38.4427 -13.5937 -42.2615 10.7133 53.997 -14.6054 53.6051 14.3158 TIMING: 66500 CPU: 582.619, 0.00871301/step Wall: 582.619, 0.00871301/step, 0.0810794 hours remaining, 3881.351562 MB of memory in use. ENERGY: 66500 1894.2933 10400.1203 6896.0426 75.7885 -67739.7032 -653.2437 0.0000 0.0000 21762.5017 -27364.2006 307.5844 -49126.7022 -27232.8926 310.0384 -118.4419 -123.3330 309972.0655 34.8633 34.1723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 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 93.011 -77.706 176.026 -77.706 -51.8019 36.0816 176.026 36.0816 -8.30579 GPRESSURE: 67000 51.5342 -153.328 187.542 -110.861 41.513 -14.191 109.739 68.0433 109.408 PRESSAVG: 67000 2.40439 -0.20599 32.6156 -0.20599 17.2841 -20.281 32.6156 -20.281 -23.8252 GPRESSAVG: 67000 3.25232 -0.662291 33.7019 1.54577 18.2648 -20.7057 32.8961 -22.8295 -24.1509 TIMING: 67000 CPU: 587.017, 0.00879675/step Wall: 587.017, 0.00879675/step, 0.0806368 hours remaining, 3881.351562 MB of memory in use. ENERGY: 67000 1840.8680 10446.4879 6956.8917 87.1003 -67729.3328 -691.2592 0.0000 0.0000 22128.9709 -26960.2732 312.7640 -49089.2441 -26694.4721 310.0769 10.9678 67.4849 309477.9901 -1.3789 -0.8780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 614.021 LDB: ============== END OF LOAD BALANCING =============== 614.021 LDB: =============== DONE WITH MIGRATION ================ 614.022 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 614.368 LDB: Largest compute 128 load 0.058135 is 19.3% of average load 0.301745 LDB: Average compute 0.010307 is 3.4% of average load 0.301745 LDB: TIME 614.371 LOAD: AVG 0.301745 MAX 0.333831 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.35 MB LDB: TIME 614.374 LOAD: AVG 0.301745 MAX 0.333831 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3881.35 MB LDB: TIME 614.378 LOAD: AVG 0.301745 MAX 0.318228 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3881.35 MB LDB: ============== END OF LOAD BALANCING =============== 614.38 LDB: =============== DONE WITH MIGRATION ================ 614.383 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 -184.437 -109.175 372.918 -109.175 -178.02 -287.271 372.918 -287.271 -1185.94 GPRESSURE: 67500 -211.44 -320.532 364.366 28.4084 -169.488 -156.226 180.8 -296.189 -1199.5 PRESSAVG: 67500 4.56495 66.0915 -10.1466 66.0915 -44.4211 -24.8648 -10.1466 -24.8648 -8.98308 GPRESSAVG: 67500 3.45807 66.1188 -10.3662 63.1746 -44.7095 -23.7562 -10.8049 -24.446 -8.46247 TIMING: 67500 CPU: 591.358, 0.00868244/step Wall: 591.358, 0.00868244/step, 0.0783831 hours remaining, 3881.351562 MB of memory in use. ENERGY: 67500 1879.0034 10453.8667 6914.6543 93.3641 -67579.5491 -796.3023 0.0000 0.0000 21973.1169 -27061.8459 310.5612 -49034.9628 -26995.4748 312.1827 -516.1316 -526.8085 311284.0004 -16.2797 -16.5713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 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 -122.738 -79.7729 105.702 -79.7729 487.315 274.637 105.702 274.637 -165.711 GPRESSURE: 68000 -25.8451 -1.0135 347.214 -120.952 414.538 301.426 41.436 -90.1802 -54.6911 PRESSAVG: 68000 72.2346 20.3113 -37.2011 20.3113 19.9124 -5.64266 -37.2011 -5.64266 9.40518 GPRESSAVG: 68000 73.9692 22.1064 -38.9997 19.7882 18.1621 -7.46807 -36.9781 -7.49782 10.0162 TIMING: 68000 CPU: 595.671, 0.00862467/step Wall: 595.671, 0.00862467/step, 0.0766637 hours remaining, 3881.351562 MB of memory in use. ENERGY: 68000 1868.6768 10459.7465 6923.4420 86.8899 -67731.3919 -578.8519 0.0000 0.0000 21814.9254 -27156.5631 308.3253 -48971.4886 -27028.1434 311.1673 66.2887 111.3339 311032.5741 33.8507 34.0492 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 472.953 -134.075 279.702 -134.075 24.7919 -645.924 279.702 -645.924 0.911933 GPRESSURE: 68500 508.829 -38.4108 159.797 -154.504 -120.898 -697.034 353.541 -685.43 181.087 PRESSAVG: 68500 102.703 17.1917 -16.5204 17.1917 48.2672 -105.199 -16.5204 -105.199 17.8568 GPRESSAVG: 68500 101.415 16.6266 -15.321 18.2223 48.6032 -106.736 -18.0357 -101.972 18.9112 TIMING: 68500 CPU: 599.985, 0.00862827/step Wall: 599.985, 0.00862827/step, 0.0754974 hours remaining, 3881.351562 MB of memory in use. ENERGY: 68500 1803.3293 10372.2252 6913.3018 75.9098 -68072.5373 -515.0199 0.0000 0.0000 21899.2418 -27523.5492 309.5170 -49422.7911 -27409.1098 310.1686 166.2190 189.6727 309818.2602 56.2756 56.3099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 627.849 LDB: ============== END OF LOAD BALANCING =============== 627.85 LDB: =============== DONE WITH MIGRATION ================ 627.851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 628.196 LDB: Largest compute 128 load 0.071262 is 23.5% of average load 0.302603 LDB: Average compute 0.010320 is 3.4% of average load 0.302603 LDB: TIME 628.199 LOAD: AVG 0.302603 MAX 0.330568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3881.35 MB LDB: TIME 628.202 LOAD: AVG 0.302603 MAX 0.330568 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3881.35 MB LDB: TIME 628.206 LOAD: AVG 0.302603 MAX 0.319099 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3881.35 MB LDB: ============== END OF LOAD BALANCING =============== 628.208 LDB: =============== DONE WITH MIGRATION ================ 628.211 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 654.745 -137.915 -0.695113 -137.915 370.075 7.54059 -0.695113 7.54059 -477.68 GPRESSURE: 69000 553.395 -231.011 101.283 -85.0576 456.647 48.9553 -42.2331 49.2877 -489.93 PRESSAVG: 69000 -20.8136 -5.63493 -54.8039 -5.63493 -63.8837 -27.474 -54.8039 -27.474 -16.1946 GPRESSAVG: 69000 -20.9573 -8.18526 -53.3485 -3.95589 -63.8723 -27.7643 -55.2712 -26.2547 -13.7461 TIMING: 69000 CPU: 604.324, 0.00867907/step Wall: 604.324, 0.00867907/step, 0.0747364 hours remaining, 3887.351562 MB of memory in use. ENERGY: 69000 1874.1654 10323.3763 6904.6251 78.7965 -68026.4133 -481.4643 0.0000 0.0000 21847.4325 -27479.4817 308.7848 -49326.9142 -27312.2930 309.5543 182.3801 173.3710 310607.1986 -33.6306 -32.8586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 63.0061 -370.923 -103.472 -370.923 -292.178 63.2438 -103.472 63.2438 -151.733 GPRESSURE: 69500 21.9926 -152.385 -132.601 -482.831 -82.4768 -68.6011 108.676 29.9979 -299.68 PRESSAVG: 69500 -43.3351 -89.3404 55.8706 -89.3404 -157.661 -8.95708 55.8706 -8.95708 20.5461 GPRESSAVG: 69500 -43.8454 -90.2114 57.9431 -89.8552 -156.098 -6.98178 55.0428 -10.0939 19.2008 TIMING: 69500 CPU: 608.638, 0.00862618/step Wall: 608.638, 0.00862618/step, 0.0730829 hours remaining, 3893.351562 MB of memory in use. ENERGY: 69500 1877.7973 10310.5559 6952.8708 86.0931 -67785.4069 -494.6356 0.0000 0.0000 21743.5136 -27309.2118 307.3160 -49052.7255 -27200.3149 308.7509 -126.9683 -120.0548 311867.6228 -60.1501 -60.2475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 -176.281 205.587 -11.9569 205.587 -87.3834 42.0633 -11.9569 42.0633 -201.156 GPRESSURE: 70000 -209.538 102.166 115.988 127.064 -27.8421 82.05 -61.0343 87.3674 -162.791 PRESSAVG: 70000 -134.651 -47.1139 -5.18953 -47.1139 -119.252 1.24999 -5.18953 1.24999 3.82105 GPRESSAVG: 70000 -132.534 -49.1416 -6.52636 -45.768 -119.716 1.61185 -5.04221 -0.785033 3.96544 TIMING: 70000 CPU: 612.951, 0.00862623/step Wall: 612.951, 0.00862623/step, 0.0718853 hours remaining, 3893.351562 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 1847.8426 10287.5809 6905.0872 87.8588 -67389.2939 -767.1219 0.0000 0.0000 21883.6427 -27144.4035 309.2966 -49028.0463 -26989.4939 308.8923 -154.9402 -133.3905 311653.2562 -83.3606 -82.7614 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 -399.77 -115.007 154.577 -115.007 -12.8761 240.473 154.577 240.473 86.083 GPRESSURE: 70500 -396.028 -181.212 -16.2694 100.507 88.9071 244.84 61.2122 286.067 30.8513 PRESSAVG: 70500 -133.23 -28.8755 -43.9131 -28.8755 -78.8707 3.74172 -43.9131 3.74172 14.2499 GPRESSAVG: 70500 -132.056 -29.3078 -45.6901 -28.6146 -78.5223 3.30366 -41.9348 3.73789 15.0447 TIMING: 70500 CPU: 617.364, 0.00882685/step Wall: 617.364, 0.00882685/step, 0.0723311 hours remaining, 3893.351562 MB of memory in use. ENERGY: 70500 1906.5440 10354.1647 6886.3312 75.6005 -67347.2134 -869.1646 0.0000 0.0000 21696.5190 -27297.2186 306.6518 -48993.7376 -27254.1610 311.1922 -108.8545 -92.0900 310168.1853 -65.9503 -65.1780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 641.78 LDB: ============== END OF LOAD BALANCING =============== 641.78 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 641.782 LDB: ============= START OF LOAD BALANCING ============== 642.129 LDB: Largest compute 128 load 0.063874 is 21.1% of average load 0.303269 LDB: Average compute 0.010309 is 3.4% of average load 0.303269 LDB: TIME 642.132 LOAD: AVG 0.303269 MAX 0.330709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3893.35 MB LDB: TIME 642.134 LOAD: AVG 0.303269 MAX 0.330709 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3893.35 MB LDB: TIME 642.137 LOAD: AVG 0.303269 MAX 0.319757 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3893.35 MB LDB: ============== END OF LOAD BALANCING =============== 642.14 LDB: =============== DONE WITH MIGRATION ================ 642.143 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71000 TO 310 KELVIN. PRESSURE: 71000 128.376 345.886 126.453 345.886 -288.001 71.2832 126.453 71.2832 -467.212 GPRESSURE: 71000 144.205 112.75 -24.4045 233.975 -326.024 -0.898754 105.588 155.336 -406.6 PRESSAVG: 71000 -80.207 -37.9057 -28.3892 -37.9057 -117.837 8.57475 -28.3892 8.57475 4.57679 GPRESSAVG: 71000 -80.5207 -37.2399 -26.9882 -38.6037 -116.965 8.83179 -27.6862 6.81648 3.48477 TIMING: 71000 CPU: 621.745, 0.00876246/step Wall: 621.745, 0.00876246/step, 0.0705865 hours remaining, 3893.351562 MB of memory in use. ENERGY: 71000 1854.8723 10309.6398 6905.8497 86.7386 -67531.4993 -694.9702 0.0000 0.0000 21947.3420 -27122.0271 310.1969 -49069.3691 -26807.8355 308.2767 -208.9460 -196.1396 310686.2121 -64.4892 -64.6670 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 -582.204 -159.738 -29.3381 -159.738 -3.30936 53.0162 -29.3381 53.0162 -683.828 GPRESSURE: 71500 -630.756 -165.777 9.26846 -163.034 -29.1313 -60.9982 74.15 227.917 -531.965 PRESSAVG: 71500 -74.3301 -11.2493 -60.4398 -11.2493 -101.281 -12.2858 -60.4398 -12.2858 6.61965 GPRESSAVG: 71500 -74.8304 -13.3454 -61.4779 -11.1138 -104.338 -10.906 -57.8548 -12.9455 5.64582 TIMING: 71500 CPU: 626.199, 0.00890746/step Wall: 626.199, 0.00890746/step, 0.0705174 hours remaining, 3893.351562 MB of memory in use. ENERGY: 71500 1923.5899 10388.2409 6971.6273 81.6246 -67678.6566 -633.6588 0.0000 0.0000 21967.4625 -26979.7702 310.4813 -48947.2327 -26823.5583 310.0571 -423.1138 -397.2843 311274.6031 -56.3306 -57.8409 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 -456.196 -51.0072 141.004 -51.0072 -80.2029 371.131 141.004 371.131 117.313 GPRESSURE: 72000 -429.496 7.52965 -26.5837 -219.542 -89.3104 252.585 184.689 322.41 140.113 PRESSAVG: 72000 -104.551 -10.4048 -64.246 -10.4048 -53.3664 -33.9168 -64.246 -33.9168 -6.65257 GPRESSAVG: 72000 -102.91 -11.5176 -63.2317 -9.67309 -52.3718 -33.5252 -65.8495 -34.2283 -6.91235 TIMING: 72000 CPU: 630.546, 0.00869472/step Wall: 630.546, 0.00869472/step, 0.0676256 hours remaining, 3893.351562 MB of memory in use. ENERGY: 72000 1906.8385 10437.6903 6951.0795 72.8829 -67371.3978 -858.3879 0.0000 0.0000 21663.7620 -27197.5326 306.1889 -48861.2946 -27137.3868 311.3668 -139.6951 -126.2309 310889.9015 -54.8567 -54.0648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 655.833 LDB: ============== END OF LOAD BALANCING =============== 655.833 LDB: =============== DONE WITH MIGRATION ================ 655.835 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 656.181 LDB: Largest compute 128 load 0.071163 is 23.5% of average load 0.303001 LDB: Average compute 0.010312 is 3.4% of average load 0.303001 LDB: TIME 656.184 LOAD: AVG 0.303001 MAX 0.32759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3893.35 MB LDB: TIME 656.187 LOAD: AVG 0.303001 MAX 0.32759 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3893.35 MB LDB: TIME 656.189 LOAD: AVG 0.303001 MAX 0.31969 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3893.35 MB LDB: ============== END OF LOAD BALANCING =============== 656.192 LDB: =============== DONE WITH MIGRATION ================ 656.194 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -210.153 112.033 59.4066 112.033 20.9495 -200.093 59.4066 -200.093 37.7495 GPRESSURE: 72500 -43.5393 42.8192 153.795 163.916 84.6903 -126.118 287.715 -252.339 -94.1701 PRESSAVG: 72500 21.4201 -1.79038 -5.83498 -1.79038 -36.1005 -46.0328 -5.83498 -46.0328 4.58688 GPRESSAVG: 72500 20.1175 -0.260946 -4.30049 -2.51042 -37.3506 -46.7177 -6.09642 -47.1631 3.94075 TIMING: 72500 CPU: 634.933, 0.00877298/step Wall: 634.933, 0.00877298/step, 0.0670158 hours remaining, 3893.351562 MB of memory in use. ENERGY: 72500 1897.4782 10379.5635 6896.4409 92.9811 -67525.9432 -626.5621 0.0000 0.0000 22014.8178 -26871.2239 311.1506 -48886.0417 -26617.4365 309.5939 -50.4848 -17.6730 309773.9106 -3.3645 -4.4308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 -602.462 -251.198 -162.885 -251.198 -639.995 -57.9888 -162.885 -57.9888 -0.389165 GPRESSURE: 73000 -577.41 -187.961 -34.4211 -63.9249 -670.924 12.0639 -118.689 -16.8103 36.9167 PRESSAVG: 73000 -61.8732 -83 13.3085 -83 -57.7658 -12.6837 13.3085 -12.6837 -6.61954 GPRESSAVG: 73000 -60.8453 -82.3615 16.0099 -80.7548 -58.0479 -13.3059 13.4578 -11.98 -6.22809 TIMING: 73000 CPU: 639.257, 0.00864802/step Wall: 639.257, 0.00864803/step, 0.0648602 hours remaining, 3893.351562 MB of memory in use. ENERGY: 73000 1912.7355 10320.3116 6915.2316 96.5699 -67682.8800 -764.9152 0.0000 0.0000 21752.3543 -27450.5924 307.4410 -49202.9466 -27237.0077 309.6160 -414.2821 -403.8060 310298.4230 -42.0862 -41.7071 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 -51.6608 -174.738 129.981 -174.738 341.73 170.027 129.981 170.027 -108.865 GPRESSURE: 73500 -126.551 -283.752 283.997 -104.028 308.858 63.2926 -13.5942 -51.9632 22.6373 PRESSAVG: 73500 -111.572 -16.0515 -1.45472 -16.0515 -53.1798 24.8041 -1.45472 24.8041 1.70096 GPRESSAVG: 73500 -111.307 -12.7866 0.34421 -16.8505 -52.0576 25.7526 0.0498008 23.3174 1.8138 TIMING: 73500 CPU: 643.585, 0.0086567/step Wall: 643.585, 0.0086567/step, 0.063723 hours remaining, 3893.351562 MB of memory in use. ENERGY: 73500 1893.2584 10314.8038 6974.6859 83.6441 -67698.5221 -602.4352 0.0000 0.0000 21871.3429 -27163.2223 309.1227 -49034.5652 -27023.9990 309.6298 60.4014 68.3150 310431.4151 -54.3502 -53.8501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 669.746 LDB: ============== END OF LOAD BALANCING =============== 669.746 LDB: =============== DONE WITH MIGRATION ================ 669.747 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 670.093 LDB: Largest compute 128 load 0.063348 is 21.0% of average load 0.302238 LDB: Average compute 0.010290 is 3.4% of average load 0.302238 LDB: TIME 670.096 LOAD: AVG 0.302238 MAX 0.327814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3893.35 MB LDB: TIME 670.098 LOAD: AVG 0.302238 MAX 0.327814 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3893.35 MB LDB: TIME 670.102 LOAD: AVG 0.302238 MAX 0.318869 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3893.35 MB LDB: ============== END OF LOAD BALANCING =============== 670.104 LDB: =============== DONE WITH MIGRATION ================ 670.106 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 -162.505 -265.91 -149.966 -265.91 -258.369 171.444 -149.966 171.444 239.07 GPRESSURE: 74000 -103.533 -100.787 -151.903 -141.391 -11.824 73.0755 -197.74 119.847 128.212 PRESSAVG: 74000 -43.2056 -18.0349 83.5955 -18.0349 -67.8616 5.60268 83.5955 5.60268 0.817189 GPRESSAVG: 74000 -41.2866 -17.9582 84.1952 -20.3646 -68.5093 5.76672 83.2607 4.10743 -0.225632 TIMING: 74000 CPU: 647.955, 0.00873935/step Wall: 647.955, 0.00873935/step, 0.0631175 hours remaining, 3899.351562 MB of memory in use. ENERGY: 74000 1849.9165 10330.7629 6972.2024 78.5980 -67702.1208 -663.5684 0.0000 0.0000 22202.5329 -26931.6764 313.8037 -49134.2094 -26688.5776 309.5332 -60.6012 4.2851 309970.8244 -36.7500 -36.6738 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 428.72 -220.972 180.741 -220.972 173.271 -245.168 180.741 -245.168 -462.255 GPRESSURE: 74500 268.445 -364.22 183.911 -157.126 306.478 -186.669 135.384 -259.758 -290.6 PRESSAVG: 74500 -32.6044 -48.8002 10.7116 -48.8002 -13.8617 -0.47316 10.7116 -0.47316 2.30328 GPRESSAVG: 74500 -31.9892 -50.3801 8.80412 -47.6403 -15.2708 -0.880042 12.7015 -0.124719 3.26401 TIMING: 74500 CPU: 652.269, 0.00862833/step Wall: 652.269, 0.00862833/step, 0.0611173 hours remaining, 3899.351562 MB of memory in use. ENERGY: 74500 1859.8294 10390.3332 6920.3418 83.9928 -67821.9643 -544.2004 0.0000 0.0000 22114.5801 -26997.0875 312.5606 -49111.6676 -26762.2803 311.1868 46.5784 94.7744 309443.5853 -14.7209 -14.6653 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 85.7789 285.346 -138.824 285.346 120.893 342.461 -138.824 342.461 169.67 GPRESSURE: 75000 83.2887 201.746 -147.904 245.492 54.9308 212.085 -195.76 132.645 220.572 PRESSAVG: 75000 -55.1648 -44.107 -44.5683 -44.107 -59.8469 19.6062 -44.5683 19.6062 2.8342 GPRESSAVG: 75000 -55.8142 -44.0973 -44.9178 -45.6524 -60.0303 21.8025 -43.3272 19.2183 3.26375 TIMING: 75000 CPU: 656.592, 0.00864664/step Wall: 656.592, 0.00864664/step, 0.0600461 hours remaining, 3899.351562 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 1875.5295 10315.3781 6918.2993 88.5391 -68035.6404 -542.7351 0.0000 0.0000 21970.7118 -27409.9177 310.5272 -49380.6295 -27295.0296 311.1647 125.4472 119.5972 309708.0744 -37.3925 -37.5269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 683.605 LDB: ============== END OF LOAD BALANCING =============== 683.606 LDB: =============== DONE WITH MIGRATION ================ 683.607 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 683.959 LDB: Largest compute 128 load 0.067393 is 22.3% of average load 0.301944 LDB: Average compute 0.010307 is 3.4% of average load 0.301944 LDB: TIME 683.962 LOAD: AVG 0.301944 MAX 0.332318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3899.35 MB LDB: TIME 683.964 LOAD: AVG 0.301944 MAX 0.332318 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: TIME 683.969 LOAD: AVG 0.301944 MAX 0.31845 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: ============== END OF LOAD BALANCING =============== 683.972 LDB: =============== DONE WITH MIGRATION ================ 683.974 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 208.436 29.5258 -307.318 29.5258 70.8036 -223.742 -307.318 -223.742 220.422 GPRESSURE: 75500 258.937 47.03 -318.72 89.7394 221.695 -75.2892 -344.308 -139.604 117.298 PRESSAVG: 75500 3.57824 -8.3758 6.9809 -8.3758 -15.4465 33.4983 6.9809 33.4983 0.448038 GPRESSAVG: 75500 4.71453 -8.45599 8.17465 -8.04358 -17.0626 33.3752 7.84263 34.7443 1.59763 TIMING: 75500 CPU: 660.947, 0.00870949/step Wall: 660.947, 0.0087095/step, 0.059273 hours remaining, 3899.351562 MB of memory in use. ENERGY: 75500 1877.1292 10328.7134 6922.0099 74.8794 -67580.2706 -743.1265 0.0000 0.0000 22030.1313 -27090.5340 311.3670 -49120.6652 -26904.8279 310.6494 166.5539 199.3098 309099.4292 -3.8068 -3.5835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 141.187 179.542 72.8062 179.542 264.755 -394.583 72.8062 -394.583 909.076 GPRESSURE: 76000 150.403 -16.497 176.858 12.373 328.084 -536.634 -65.7239 -319.926 834.024 PRESSAVG: 76000 -135.189 -47.1479 2.71111 -47.1479 -18.7816 -85.2869 2.71111 -85.2869 4.02348 GPRESSAVG: 76000 -134.795 -48.8873 2.9427 -48.7081 -17.634 -85.8383 0.715234 -84.3045 1.8774 TIMING: 76000 CPU: 665.251, 0.00860757/step Wall: 665.251, 0.00860757/step, 0.0573838 hours remaining, 3899.351562 MB of memory in use. ENERGY: 76000 1872.5622 10407.0834 6952.6433 89.8449 -67664.7799 -625.2206 0.0000 0.0000 22014.7055 -26953.1611 311.1490 -48967.8666 -26747.7094 311.8363 438.3394 437.5039 310410.7935 -49.9824 -50.1839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 118.982 3.91961 -203.141 3.91961 -92.733 71.7283 -203.141 71.7283 752.462 GPRESSURE: 76500 47.069 33.1096 -171.599 -161.058 -124.212 159.719 -153.806 -52.6405 868.003 PRESSAVG: 76500 -77.1684 -39.9299 -3.86957 -39.9299 -100.345 -72.1252 -3.86957 -72.1252 0.106031 GPRESSAVG: 76500 -77.1059 -39.0921 -3.43535 -40.0631 -100.052 -70.6875 -3.50606 -71.3912 0.387016 TIMING: 76500 CPU: 669.542, 0.00858216/step Wall: 669.542, 0.00858216/step, 0.0560224 hours remaining, 3899.351562 MB of memory in use. ENERGY: 76500 1856.6334 10415.7983 6961.3590 77.7726 -67676.8500 -626.0133 0.0000 0.0000 21951.4897 -27039.8103 310.2555 -48991.3000 -26841.0538 311.4596 259.5704 263.6197 311038.7262 -59.1359 -58.9235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 697.429 LDB: ============== END OF LOAD BALANCING =============== 697.429 LDB: =============== DONE WITH MIGRATION ================ 697.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 697.774 LDB: Largest compute 128 load 0.062036 is 20.6% of average load 0.301159 LDB: Average compute 0.010263 is 3.4% of average load 0.301159 LDB: TIME 697.776 LOAD: AVG 0.301159 MAX 0.323913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3899.35 MB LDB: TIME 697.779 LOAD: AVG 0.301159 MAX 0.323913 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: TIME 697.783 LOAD: AVG 0.301159 MAX 0.31775 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: ============== END OF LOAD BALANCING =============== 697.786 LDB: =============== DONE WITH MIGRATION ================ 697.787 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 -126.37 -72.4429 348.233 -72.4429 -263.653 -460.104 348.233 -460.104 114.147 GPRESSURE: 77000 -69.5486 -121.222 327.599 -101.395 -216.318 -226.193 70.9186 -550.524 119.368 PRESSAVG: 77000 -198.998 -13.366 72.6348 -13.366 -92.1206 37.4156 72.6348 37.4156 0.594298 GPRESSAVG: 77000 -198.489 -13.7627 71.7298 -13.0935 -91.6452 36.7188 73.2993 35.8544 1.65588 TIMING: 77000 CPU: 673.909, 0.00873381/step Wall: 673.909, 0.00873381/step, 0.0557994 hours remaining, 3899.351562 MB of memory in use. ENERGY: 77000 1933.1614 10237.6122 6958.7386 97.8981 -67567.3486 -634.0987 0.0000 0.0000 21950.6590 -27023.3781 310.2438 -48974.0371 -26923.7760 311.2019 -91.9584 -55.4996 311333.0554 -96.8414 -96.1593 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 49.4481 15.7918 123.514 15.7918 255.811 299.435 123.514 299.435 -709.722 GPRESSURE: 77500 -99.722 -0.770293 140.125 -194.675 361.771 372.111 102.411 201.362 -638.964 PRESSAVG: 77500 -154.08 -21.8005 37.4628 -21.8005 -30.2459 26.5799 37.4628 26.5799 -1.96999 GPRESSAVG: 77500 -154.761 -22.3171 39.6662 -23.2392 -30.9947 24.9245 36.0823 27.8782 -1.6978 TIMING: 77500 CPU: 678.165, 0.00851284/step Wall: 678.165, 0.00851284/step, 0.0532053 hours remaining, 3899.351562 MB of memory in use. ENERGY: 77500 1839.8380 10414.6679 6956.4383 79.7259 -67567.2245 -708.1044 0.0000 0.0000 21797.9868 -27186.6720 308.0859 -48984.6588 -27179.7635 311.3888 -134.8209 -125.6385 310756.7894 -62.0986 -62.4844 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 -355.259 125.489 -10.6951 125.489 -550.621 -157.799 -10.6951 -157.799 -1068.95 GPRESSURE: 78000 -384.708 205.128 -135.677 0.694098 -568.502 -175.813 112.56 35.8349 -948.068 PRESSAVG: 78000 -72.4762 33.4393 6.2046 33.4393 0.625132 64.5745 6.2046 64.5745 12.7354 GPRESSAVG: 78000 -72.9714 33.0561 5.83324 32.8546 0.187365 62.3752 7.48801 66.13 15.1455 TIMING: 78000 CPU: 682.441, 0.00855122/step Wall: 682.441, 0.00855122/step, 0.0522575 hours remaining, 3899.351562 MB of memory in use. ENERGY: 78000 1915.9275 10409.0886 6955.9167 81.0301 -67810.1556 -670.3054 0.0000 0.0000 22086.7945 -27031.7035 312.1679 -49118.4980 -26781.6564 309.9407 -658.2759 -633.7595 311003.2179 -19.7052 -19.2128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 296.209 -217.159 219.521 -217.159 -494.257 -121.508 219.521 -121.508 298.769 GPRESSURE: 78500 165.744 -213.024 458.136 -241.72 -219.289 81.4798 271.891 -38.0607 235.434 PRESSAVG: 78500 -98.48 27.684 -23.3935 27.684 -8.66761 -7.86186 -23.3935 -7.86186 -0.790049 GPRESSAVG: 78500 -99.1678 28.2105 -23.9024 29.2027 -9.61377 -7.96303 -20.6521 -7.23351 -1.12688 TIMING: 78500 CPU: 686.72, 0.00855862/step Wall: 686.72, 0.00855862/step, 0.051114 hours remaining, 3899.351562 MB of memory in use. ENERGY: 78500 1888.3896 10422.7521 6922.7615 73.2736 -67700.5110 -695.0146 0.0000 0.0000 21938.4843 -27149.8644 310.0717 -49088.3487 -26998.2853 310.6992 33.5737 60.6296 310935.1959 -35.9792 -36.6361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 711.137 LDB: ============== END OF LOAD BALANCING =============== 711.137 LDB: =============== DONE WITH MIGRATION ================ 711.138 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 711.483 LDB: Largest compute 128 load 0.063542 is 21.0% of average load 0.302259 LDB: Average compute 0.010294 is 3.4% of average load 0.302259 LDB: TIME 711.486 LOAD: AVG 0.302259 MAX 0.326751 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3899.35 MB LDB: TIME 711.488 LOAD: AVG 0.302259 MAX 0.326751 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: TIME 711.492 LOAD: AVG 0.302259 MAX 0.318713 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: ============== END OF LOAD BALANCING =============== 711.495 LDB: =============== DONE WITH MIGRATION ================ 711.497 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 740.871 362.835 192.592 362.835 554.841 -149.805 192.592 -149.805 468.84 GPRESSURE: 79000 778.636 367.415 247.034 187.556 607.382 -87.5601 106.738 -197.145 453.642 PRESSAVG: 79000 59.7109 49.2622 18.1779 49.2622 78.2069 8.52189 18.1779 8.52189 -6.52176 GPRESSAVG: 79000 59.1493 51.5495 19.2813 47.3529 76.873 7.39899 15.144 9.7227 -5.3302 TIMING: 79000 CPU: 691.043, 0.00864641/step Wall: 691.043, 0.00864641/step, 0.0504374 hours remaining, 3899.351562 MB of memory in use. ENERGY: 79000 1811.0234 10303.1476 6984.7522 79.6176 -67855.2315 -466.3600 0.0000 0.0000 22060.3349 -27082.7159 311.7939 -49143.0507 -26802.6548 310.3649 588.1841 613.2201 310648.0369 43.7987 43.5640 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 122.431 109.471 49.0339 109.471 -210.433 79.9707 49.0339 79.9707 12.759 GPRESSURE: 79500 64.2489 -222.625 75.3127 163.356 -189.586 -28.9821 -117.693 56.2222 65.6644 PRESSAVG: 79500 83.1974 22.7047 10.8455 22.7047 169.155 19.2973 10.8455 19.2973 11.8804 GPRESSAVG: 79500 82.5149 21.6153 11.3624 21.567 169.955 18.7794 9.98657 21.4193 13.8058 TIMING: 79500 CPU: 695.342, 0.00859609/step Wall: 695.342, 0.00859609/step, 0.04895 hours remaining, 3899.351562 MB of memory in use. ENERGY: 79500 1892.0311 10252.1892 6948.2262 86.0987 -67861.8557 -626.4942 0.0000 0.0000 21944.9200 -27364.8847 310.1626 -49309.8046 -27140.2086 309.9384 -25.0811 -19.8909 310562.0538 88.0774 88.7585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 -680.116 -51.1705 -65.3879 -51.1705 -174.648 -255.073 -65.3879 -255.073 -483.086 GPRESSURE: 80000 -645.234 -208.039 -150.623 -1.94172 -186.447 -351.979 -78.3325 22.7374 -293.263 PRESSAVG: 80000 -47.6481 12.6114 -12.7525 12.6114 -55.3516 13.5747 -12.7525 13.5747 12.4108 GPRESSAVG: 80000 -47.3598 13.3919 -12.3761 12.3649 -56.2757 13.985 -12.6733 12.9823 12.7517 TIMING: 80000 CPU: 699.649, 0.00861577/step Wall: 699.649, 0.00861577/step, 0.0478654 hours remaining, 3899.351562 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 1875.2797 10301.3152 6855.8600 92.3110 -67665.5280 -771.7399 0.0000 0.0000 22094.8756 -27217.6263 312.2821 -49312.5020 -26874.6636 308.9048 -445.9499 -374.9813 310401.8294 -30.1963 -30.2946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 724.927 LDB: ============== END OF LOAD BALANCING =============== 724.927 LDB: =============== DONE WITH MIGRATION ================ 724.928 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 725.271 LDB: Largest compute 128 load 0.061931 is 20.5% of average load 0.301802 LDB: Average compute 0.010299 is 3.4% of average load 0.301802 LDB: TIME 725.275 LOAD: AVG 0.301802 MAX 0.331969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3899.35 MB LDB: TIME 725.277 LOAD: AVG 0.301802 MAX 0.331969 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: TIME 725.28 LOAD: AVG 0.301802 MAX 0.318382 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: ============== END OF LOAD BALANCING =============== 725.283 LDB: =============== DONE WITH MIGRATION ================ 725.284 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 -29.3258 -25.8008 214.131 -25.8008 -773.964 -304.905 214.131 -304.905 -359.891 GPRESSURE: 80500 -218.6 -123.378 94.4877 169.615 -557.366 -354.119 62.1642 -285.496 -322.471 PRESSAVG: 80500 -107.051 -57.7058 -67.4738 -57.7058 -69.4222 11.7051 -67.4738 11.7051 0.3238 GPRESSAVG: 80500 -106.13 -58.7296 -68.4084 -56.8735 -71.7659 10.9306 -66.9224 11.6317 0.0917585 TIMING: 80500 CPU: 703.95, 0.00860047/step Wall: 703.95, 0.00860046/step, 0.0465858 hours remaining, 3899.351562 MB of memory in use. ENERGY: 80500 1836.1509 10402.0786 6899.8177 77.9167 -67338.1704 -988.7115 0.0000 0.0000 22056.6308 -27054.2872 311.7415 -49110.9180 -26782.0758 309.8002 -387.7270 -366.1456 310746.0032 -58.7163 -59.2679 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 146.639 -526.632 78.7156 -526.632 -474.991 -219.519 78.7156 -219.519 22.9237 GPRESSURE: 81000 103.491 -586.972 187.07 -222.084 -274.166 -102.992 117.146 -413.902 -104.049 PRESSAVG: 81000 -80.7976 -36.9645 48.4926 -36.9645 21.7284 -35.9701 48.4926 -35.9701 2.78773 GPRESSAVG: 81000 -82.4781 -38.6025 48.6616 -37.7413 21.8027 -36.6377 44.6918 -34.8547 2.79821 TIMING: 81000 CPU: 708.271, 0.00864209/step Wall: 708.271, 0.00864209/step, 0.045611 hours remaining, 3899.351562 MB of memory in use. ENERGY: 81000 1937.7799 10460.7879 6892.2264 83.1728 -67729.9969 -697.7308 0.0000 0.0000 21730.1259 -27323.6349 307.1268 -49053.7607 -27256.7216 310.4189 -101.8093 -91.5746 309316.3557 -18.7605 -19.2924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 295.423 242.317 13.6528 242.317 396.783 77.6935 13.6528 77.6935 -639.917 GPRESSURE: 81500 304.368 377.318 51.8147 197.218 360.168 239.466 96.0849 148.97 -448.487 PRESSAVG: 81500 -2.51438 37.8464 19.0468 37.8464 67.8467 -19.1862 19.0468 -19.1862 -7.646 GPRESSAVG: 81500 -0.636284 37.3548 18.1697 38.5609 66.5207 -18.7544 19.2906 -16.5185 -5.86966 TIMING: 81500 CPU: 712.605, 0.00866814/step Wall: 712.605, 0.00866814/step, 0.0445446 hours remaining, 3899.351562 MB of memory in use. ENERGY: 81500 1847.0528 10532.7503 6857.5360 83.3154 -67886.4850 -719.0217 0.0000 0.0000 21952.1451 -27332.7071 310.2648 -49284.8522 -27123.4054 310.4336 17.4298 72.0164 310273.1155 19.2288 20.0049 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 ============== 738.782 LDB: ============== END OF LOAD BALANCING =============== 738.782 LDB: =============== DONE WITH MIGRATION ================ 738.784 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 739.13 LDB: Largest compute 128 load 0.071815 is 23.8% of average load 0.302056 LDB: Average compute 0.010311 is 3.4% of average load 0.302056 LDB: TIME 739.133 LOAD: AVG 0.302056 MAX 0.328855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3899.35 MB LDB: TIME 739.135 LOAD: AVG 0.302056 MAX 0.328855 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: TIME 739.139 LOAD: AVG 0.302056 MAX 0.318604 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: ============== END OF LOAD BALANCING =============== 739.142 LDB: =============== DONE WITH MIGRATION ================ 739.144 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 -172.023 -312.275 132.645 -312.275 50.4175 38.3794 132.645 38.3794 -644.632 GPRESSURE: 82000 -2.75618 -158.082 148.603 -333.651 -93.7042 -42.4029 96.7263 83.2043 -637.185 PRESSAVG: 82000 44.0953 20.2521 -29.3258 20.2521 -109.118 3.83242 -29.3258 3.83242 -5.23698 GPRESSAVG: 82000 43.5582 20.0838 -30.4148 17.8528 -109.773 3.16308 -26.635 3.45213 -6.93739 TIMING: 82000 CPU: 716.995, 0.00877952/step Wall: 716.995, 0.00877952/step, 0.0438976 hours remaining, 3899.351562 MB of memory in use. ENERGY: 82000 1903.7305 10387.8818 6843.3218 77.5577 -67786.0431 -662.2296 0.0000 0.0000 21818.1355 -27417.6453 308.3707 -49235.7808 -27309.2708 309.7589 -255.4125 -244.5486 311124.7808 -23.4200 -24.3839 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 84.2657 -244.77 -190.753 -244.77 143.848 0.41583 -190.753 0.41583 724.079 GPRESSURE: 82500 131.487 -206.183 -285.864 -345.272 142.031 -86.7257 -121.198 37.9351 818.794 PRESSAVG: 82500 68.1807 2.70415 -51.3928 2.70415 19.0028 -16.3572 -51.3928 -16.3572 5.98384 GPRESSAVG: 82500 70.195 1.53197 -52.0394 4.26576 18.4502 -16.7551 -50.6473 -14.3096 4.35396 TIMING: 82500 CPU: 721.337, 0.00868537/step Wall: 721.337, 0.00868537/step, 0.0422206 hours remaining, 3899.351562 MB of memory in use. ENERGY: 82500 1807.3133 10298.9588 6890.9761 85.6772 -67876.6355 -713.1453 0.0000 0.0000 21945.2873 -27561.5681 310.1678 -49506.8554 -27357.7222 308.5346 317.3978 364.1041 309052.8075 31.0558 30.9997 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 47.4796 -15.7164 9.76421 -15.7164 840.255 -146.46 9.76421 -146.46 423.351 GPRESSURE: 83000 176.878 -99.7539 21.6383 36.687 807.664 4.2847 -49.8776 -153.314 375.885 PRESSAVG: 83000 41.0065 -1.41303 6.77524 -1.41303 37.1559 16.1197 6.77524 16.1197 13.8194 GPRESSAVG: 83000 39.1903 -4.42872 6.94259 -1.43605 36.9019 14.9508 5.0977 16.2226 15.7345 TIMING: 83000 CPU: 725.654, 0.00863267/step Wall: 725.654, 0.00863267/step, 0.0407654 hours remaining, 3899.351562 MB of memory in use. ENERGY: 83000 1843.1233 10425.5531 6884.4872 75.2462 -67962.7449 -692.5370 0.0000 0.0000 22005.6749 -27421.1972 311.0213 -49426.8721 -27086.6146 308.2331 437.0285 453.4759 309232.8736 30.6606 30.6089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 752.637 LDB: ============== END OF LOAD BALANCING =============== 752.637 LDB: =============== DONE WITH MIGRATION ================ 752.638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 752.989 LDB: Largest compute 128 load 0.058422 is 19.3% of average load 0.303090 LDB: Average compute 0.010305 is 3.4% of average load 0.303090 LDB: TIME 752.991 LOAD: AVG 0.30309 MAX 0.338591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3899.35 MB LDB: TIME 752.994 LOAD: AVG 0.30309 MAX 0.338591 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: TIME 752.998 LOAD: AVG 0.30309 MAX 0.319758 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3899.35 MB LDB: ============== END OF LOAD BALANCING =============== 753 LDB: =============== DONE WITH MIGRATION ================ 753.002 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 153.885 -583.945 199.16 -583.945 -293.071 35.0063 199.16 35.0063 287.424 GPRESSURE: 83500 172.488 -366.925 143.903 -411.704 -168.029 -28.7624 266.895 22.6864 244.088 PRESSAVG: 83500 9.61892 63.6922 19.2786 63.6922 42.4256 18.1406 19.2786 18.1406 -21.2069 GPRESSAVG: 83500 10.1738 63.5057 19.2306 65.4477 44.0778 18.4236 19.4015 19.9378 -20.0331 TIMING: 83500 CPU: 729.984, 0.00866013/step Wall: 729.984, 0.00866013/step, 0.0396922 hours remaining, 3905.351562 MB of memory in use. ENERGY: 83500 1872.3586 10309.8764 6909.3041 101.4968 -67660.4541 -661.9467 0.0000 0.0000 21942.3829 -27186.9819 310.1268 -49129.3648 -26888.1614 309.0245 49.4129 82.8490 310479.7153 10.2792 11.4062 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 165.496 413.297 59.9665 413.297 -367.96 602.521 59.9665 602.521 89.8749 GPRESSURE: 84000 401.647 280.408 189.148 524.407 -230.698 435.499 177.514 576.909 -182.648 PRESSAVG: 84000 -39.837 39.1005 -1.46814 39.1005 24.5948 51.9608 -1.46814 51.9608 27.2204 GPRESSAVG: 84000 -38.2279 36.9609 -1.3232 40.1256 24.7649 50.98 -1.65313 52.3599 27.7712 TIMING: 84000 CPU: 734.319, 0.00867124/step Wall: 734.319, 0.00867124/step, 0.0385388 hours remaining, 3905.351562 MB of memory in use. ENERGY: 84000 1838.5943 10335.4724 6928.7243 104.3853 -67609.1811 -644.4102 0.0000 0.0000 22052.7316 -26993.6835 311.6864 -49046.4150 -26761.9847 309.7170 -37.5298 -3.8998 309699.6518 3.9928 4.7694 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 -127.919 -258.175 -19.7312 -258.175 574.379 75.1445 -19.7312 75.1445 -224.535 GPRESSURE: 84500 27.5966 -247.639 -31.1322 -262.099 470.156 -257.921 -207.913 239.883 -237.927 PRESSAVG: 84500 74.4545 -31.5232 16.7603 -31.5232 70.7199 43.173 16.7603 43.173 4.11048 GPRESSAVG: 84500 71.3995 -31.4179 14.9493 -32.6867 69.8093 44.3978 16.8684 44.664 5.35965 TIMING: 84500 CPU: 738.687, 0.00873631/step Wall: 738.687, 0.00873631/step, 0.0376147 hours remaining, 3905.351562 MB of memory in use. ENERGY: 84500 1828.6120 10254.1308 7001.9355 85.4499 -67676.4565 -646.2638 0.0000 0.0000 21874.2811 -27278.3110 309.1643 -49152.5921 -27161.6528 309.8144 73.9747 86.6084 309111.6268 49.7616 48.8561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 766.612 LDB: ============== END OF LOAD BALANCING =============== 766.612 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 766.615 LDB: ============= START OF LOAD BALANCING ============== 766.966 LDB: Largest compute 128 load 0.066537 is 21.8% of average load 0.304785 LDB: Average compute 0.010331 is 3.4% of average load 0.304785 LDB: TIME 766.968 LOAD: AVG 0.304785 MAX 0.334401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3905.35 MB LDB: TIME 766.971 LOAD: AVG 0.304785 MAX 0.334401 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3905.35 MB LDB: TIME 766.977 LOAD: AVG 0.304785 MAX 0.321373 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3905.35 MB LDB: ============== END OF LOAD BALANCING =============== 766.98 LDB: =============== DONE WITH MIGRATION ================ 766.982 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 425.842 -12.6546 265.282 -12.6546 179.914 97.5228 265.282 97.5228 392.164 GPRESSURE: 85000 439.313 11.1006 197.98 -31.4909 105.166 292.524 303.58 90.9729 485.856 PRESSAVG: 85000 131.281 -72.2493 31.2529 -72.2493 139.549 -19.1948 31.2529 -19.1948 4.53681 GPRESSAVG: 85000 131.989 -73.5453 31.8216 -74.8612 138.664 -17.5697 32.3549 -21.4955 3.70719 TIMING: 85000 CPU: 743.103, 0.00883031/step Wall: 743.103, 0.00883031/step, 0.0367929 hours remaining, 3905.351562 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 1842.5072 10327.2780 6935.9549 93.0712 -67888.4979 -576.5347 0.0000 0.0000 21922.4690 -27343.7523 309.8453 -49266.2213 -27216.1261 308.5711 332.6401 343.4452 309071.0086 91.7890 91.4532 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 -212.432 -112.693 589.546 -112.693 31.2585 147.959 589.546 147.959 357.337 GPRESSURE: 85500 -189.88 -169.449 615.062 -136.846 34.9273 72.5314 460.178 137.657 469.757 PRESSAVG: 85500 92.3685 -70.1486 3.46102 -70.1486 141.155 66.2163 3.46102 66.2163 -5.36594 GPRESSAVG: 85500 91.3877 -70.085 2.77675 -71.6282 142.532 65.8868 1.94929 64.8936 -4.45158 TIMING: 85500 CPU: 747.456, 0.00870783/step Wall: 747.456, 0.00870783/step, 0.0350732 hours remaining, 3905.351562 MB of memory in use. ENERGY: 85500 1893.3918 10414.0619 6874.1318 83.8636 -67702.0205 -654.1667 0.0000 0.0000 22084.4655 -27006.2725 312.1349 -49090.7380 -26748.1891 310.8024 58.7214 104.9348 309088.6895 76.0524 76.4892 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 -75.6511 -147.364 -43.1388 -147.364 551.703 -40.6689 -43.1388 -40.6689 -69.0046 GPRESSURE: 86000 -70.334 -98.4255 -291.791 -236.501 528.804 16.6153 105.232 -117.442 -44.0019 PRESSAVG: 86000 52.2153 -0.205615 -26.5856 -0.205615 45.425 7.0607 -26.5856 7.0607 -0.976517 GPRESSAVG: 86000 50.6745 1.87242 -27.0958 -0.418899 43.664 5.5363 -28.077 9.93078 -0.906428 TIMING: 86000 CPU: 751.861, 0.00880818/step Wall: 751.861, 0.00880818/step, 0.034254 hours remaining, 3905.351562 MB of memory in use. ENERGY: 86000 1841.9008 10340.0094 6824.1569 80.0509 -67821.1170 -655.4587 0.0000 0.0000 22120.1625 -27270.2952 312.6395 -49390.4577 -26952.1500 310.6397 135.6824 138.1560 309425.4220 32.2213 31.1440 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 -157.927 -21.737 43.4065 -21.737 -5.92981 -202.951 43.4065 -202.951 225.752 GPRESSURE: 86500 -223.61 -299.603 -83.5852 -78.6531 199.066 -389.735 120.939 -126.082 143.129 PRESSAVG: 86500 43.0789 15.2323 -33.0605 15.2323 200.707 44.3686 -33.0605 44.3686 -2.86812 GPRESSAVG: 86500 40.7603 15.5396 -32.2842 12.6119 201.912 44.6646 -34.2585 45.6819 -1.62003 TIMING: 86500 CPU: 756.209, 0.00869621/step Wall: 756.209, 0.00869621/step, 0.0326108 hours remaining, 3905.351562 MB of memory in use. ENERGY: 86500 1896.1043 10363.0936 6898.2931 83.8595 -67839.6844 -682.5543 0.0000 0.0000 21960.8603 -27320.0279 310.3879 -49280.8882 -27107.2051 309.9426 20.6314 39.5285 309919.4153 80.3059 80.3508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 780.625 LDB: ============== END OF LOAD BALANCING =============== 780.625 LDB: =============== DONE WITH MIGRATION ================ 780.626 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 780.969 LDB: Largest compute 128 load 0.067849 is 22.5% of average load 0.301917 LDB: Average compute 0.010313 is 3.4% of average load 0.301917 LDB: TIME 780.972 LOAD: AVG 0.301917 MAX 0.329982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3905.35 MB LDB: TIME 780.975 LOAD: AVG 0.301917 MAX 0.329982 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3905.35 MB LDB: TIME 780.976 LOAD: AVG 0.301917 MAX 0.318396 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3905.35 MB LDB: ============== END OF LOAD BALANCING =============== 780.979 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 780.983 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 395.646 238.277 -253.469 238.277 264.561 49.5304 -253.469 49.5304 222.814 GPRESSURE: 87000 245.209 147.119 -252.427 62.2387 395.451 -43.902 -222.569 -139.142 272.788 PRESSAVG: 87000 103.166 25.4042 -22.2356 25.4042 94.646 25.6983 -22.2356 25.6983 6.74773 GPRESSAVG: 87000 101.681 25.5623 -21.9174 29.3595 94.6971 25.623 -23.3369 25.2477 6.48237 TIMING: 87000 CPU: 760.572, 0.00872632/step Wall: 760.572, 0.00872632/step, 0.0315117 hours remaining, 3905.351562 MB of memory in use. ENERGY: 87000 1891.5947 10429.4691 6894.2905 83.5054 -67672.2520 -684.3000 0.0000 0.0000 21882.2746 -27175.4178 309.2772 -49057.6924 -27086.0538 311.3071 294.3405 304.4829 309840.7130 68.1867 67.6200 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 -292.999 -186.886 -483.706 -186.886 -787.704 -223.923 -483.706 -223.923 -52.0407 GPRESSURE: 87500 -216.474 -49.757 -349.738 -418.02 -763.687 -261.662 -675.781 -206.481 -66.822 PRESSAVG: 87500 -24.391 -61.6699 -62.3971 -61.6699 82.337 -17.1946 -62.3971 -17.1946 5.40998 GPRESSAVG: 87500 -22.8387 -61.3994 -62.2879 -60.8281 80.7624 -16.343 -63.1481 -15.6545 3.10553 TIMING: 87500 CPU: 764.897, 0.00865029/step Wall: 764.897, 0.00865029/step, 0.0300357 hours remaining, 3905.351562 MB of memory in use. ENERGY: 87500 1847.3146 10366.8143 6842.4172 83.7905 -67714.1397 -786.4347 0.0000 0.0000 22102.0014 -27258.2365 312.3828 -49360.2379 -26984.5085 309.9120 -377.5812 -348.9942 309657.7309 21.1186 20.3431 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 -259.299 -55.7566 -283.068 -55.7566 -481.945 241.423 -283.068 241.423 -748.788 GPRESSURE: 88000 -249.595 -203.432 -183.395 -47.0237 -331.184 259.72 -140.736 229.676 -806.025 PRESSAVG: 88000 48.0387 -60.0296 -50.6234 -60.0296 -15.1239 -42.9502 -50.6234 -42.9502 15.2666 GPRESSAVG: 88000 47.0502 -61.0375 -50.3605 -59.8602 -14.5732 -42.479 -51.3547 -43.0345 14.8658 TIMING: 88000 CPU: 769.218, 0.00864127/step Wall: 769.218, 0.00864127/step, 0.0288042 hours remaining, 3905.351562 MB of memory in use. ENERGY: 88000 1914.3837 10374.2813 6919.2090 82.4353 -67745.8326 -638.4433 0.0000 0.0000 22010.2158 -27083.7509 311.0855 -49093.9667 -26865.3680 311.4443 -496.6775 -462.2680 310798.9408 16.0605 15.7809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 794.495 LDB: ============== END OF LOAD BALANCING =============== 794.495 LDB: =============== DONE WITH MIGRATION ================ 794.496 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 794.842 LDB: Largest compute 128 load 0.064730 is 21.5% of average load 0.300846 LDB: Average compute 0.010282 is 3.4% of average load 0.300846 LDB: TIME 794.845 LOAD: AVG 0.300846 MAX 0.331646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3905.35 MB LDB: TIME 794.847 LOAD: AVG 0.300846 MAX 0.331646 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3905.35 MB LDB: TIME 794.85 LOAD: AVG 0.300846 MAX 0.317361 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3905.35 MB LDB: ============== END OF LOAD BALANCING =============== 794.853 LDB: =============== DONE WITH MIGRATION ================ 794.855 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 -24.5804 210.163 -204.163 210.163 296.829 160.909 -204.163 160.909 46.1666 GPRESSURE: 88500 39.4103 259.149 -247.774 58.473 310.376 142.77 -225.26 44.8635 102.253 PRESSAVG: 88500 -123.808 -3.42915 33.2477 -3.42915 28.1234 -59.0233 33.2477 -59.0233 -10.5515 GPRESSAVG: 88500 -124.213 -4.35724 33.2378 -5.44799 27.5373 -59.0476 33.2624 -56.3609 -9.3639 TIMING: 88500 CPU: 773.6, 0.00876524/step Wall: 773.6, 0.00876524/step, 0.0280001 hours remaining, 3905.351562 MB of memory in use. ENERGY: 88500 1874.0066 10504.6131 6897.4772 85.5466 -67863.9835 -518.3024 0.0000 0.0000 21958.6298 -27062.0127 310.3564 -49020.6425 -26892.9135 310.9674 106.1384 150.6797 311222.9746 -35.4122 -35.3464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 -346.534 -76.0876 -262.732 -76.0876 -354.868 -16.0295 -262.732 -16.0295 422.883 GPRESSURE: 89000 -420.942 -40.2282 -200.394 -18.8619 -205.872 26.6592 -281.616 14.5551 403.772 PRESSAVG: 89000 -162.916 11.3031 11.7071 11.3031 -99.665 -45.5774 11.7071 -45.5774 -2.42358 GPRESSAVG: 89000 -162.031 12.1414 12.9131 11.0019 -97.7978 -45.7974 12.3485 -45.2091 -3.95333 TIMING: 89000 CPU: 777.949, 0.00869774/step Wall: 777.949, 0.00869774/step, 0.0265764 hours remaining, 3911.351562 MB of memory in use. ENERGY: 89000 1866.2041 10406.6106 6873.5798 80.5979 -67988.9588 -582.7628 0.0000 0.0000 21900.8618 -27443.8675 309.5399 -49344.7293 -27300.6295 309.9125 -92.8401 -74.3473 310384.4066 -88.3349 -87.9274 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 -384.446 84.9427 -76.3356 84.9427 110.119 247.821 -76.3356 247.821 -21.3445 GPRESSURE: 89500 -372.001 6.05532 -15.5802 -180.985 138.847 224.617 -28.0183 87.3676 34.5721 PRESSAVG: 89500 -216.318 -53.9653 -31.3967 -53.9653 44.0825 -28.9428 -31.3967 -28.9428 13.4318 GPRESSAVG: 89500 -216.362 -54.2789 -31.8403 -54.6612 45.3847 -28.011 -29.3403 -29.2185 16.2894 TIMING: 89500 CPU: 782.394, 0.00888978/step Wall: 782.394, 0.00888978/step, 0.0259285 hours remaining, 3911.351562 MB of memory in use. ENERGY: 89500 1823.4384 10346.4162 6891.0395 85.8253 -67603.0455 -727.1665 0.0000 0.0000 21875.5692 -27307.9233 309.1825 -49183.4925 -27101.2403 309.3394 -98.5572 -66.1942 311227.2189 -52.9345 -51.5627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 808.544 LDB: ============== END OF LOAD BALANCING =============== 808.544 LDB: =============== DONE WITH MIGRATION ================ 808.545 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 808.891 LDB: Largest compute 128 load 0.057634 is 19.1% of average load 0.302204 LDB: Average compute 0.010245 is 3.4% of average load 0.302204 LDB: TIME 808.895 LOAD: AVG 0.302204 MAX 0.326172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3911.35 MB LDB: TIME 808.897 LOAD: AVG 0.302204 MAX 0.326172 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: TIME 808.901 LOAD: AVG 0.302204 MAX 0.31885 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: ============== END OF LOAD BALANCING =============== 808.903 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 808.907 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 -459.343 -316.093 -24.0095 -316.093 -173.735 264.063 -24.0095 264.063 -344.496 GPRESSURE: 90000 -368.35 -162.873 45.719 -447.214 -144.341 234 -128.653 138.74 -389.692 PRESSAVG: 90000 -81.2923 -27.0879 2.7318 -27.0879 -34.9396 -10.1636 2.7318 -10.1636 -11.5609 GPRESSAVG: 90000 -78.1225 -28.7993 2.5648 -26.3603 -35.3949 -9.02113 1.97579 -9.67947 -11.3178 TIMING: 90000 CPU: 786.752, 0.00871511/step Wall: 786.752, 0.00871511/step, 0.0242087 hours remaining, 3911.351562 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 1872.5012 10395.3023 6871.6048 95.1676 -67715.9520 -697.4113 0.0000 0.0000 21911.0012 -27267.7861 309.6833 -49178.7874 -27016.1200 309.0211 -325.8582 -300.7942 310456.7000 -42.5976 -41.6117 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 -718.188 -157.706 19.0711 -157.706 -368.115 -25.1645 19.0711 -25.1645 -1012.59 GPRESSURE: 90500 -778.647 -276.488 -49.8128 -245.699 -304.591 -136.389 -1.34933 -42.9712 -958.227 PRESSAVG: 90500 -145.62 -28.1433 -41.451 -28.1433 -33.5941 40.9531 -41.451 40.9531 -0.748122 GPRESSAVG: 90500 -145.528 -27.5454 -42.6267 -26.8515 -32.402 40.8778 -41.6748 42.4554 -0.830177 TIMING: 90500 CPU: 791.102, 0.00870169/step Wall: 791.102, 0.00870169/step, 0.0229628 hours remaining, 3911.351562 MB of memory in use. ENERGY: 90500 1894.0353 10355.2714 6890.4816 77.2447 -67628.7684 -798.5271 0.0000 0.0000 21942.4008 -27267.8616 310.1270 -49210.2624 -27097.1271 309.1427 -699.6317 -680.4883 310971.5435 -59.9875 -59.5868 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 152.809 -43.0123 -41.0628 -43.0123 -197.177 181.663 -41.0628 181.663 -209.126 GPRESSURE: 91000 265.971 -206.768 -28.3941 -106.329 -168.926 179.504 -72.279 54.4243 -268.595 PRESSAVG: 91000 -66.6391 52.408 -18.835 52.408 38.2326 -40.9747 -18.835 -40.9747 3.59242 GPRESSAVG: 91000 -66.5941 51.9097 -21.8603 50.3988 39.0566 -41.4296 -19.1331 -39.6883 3.62883 TIMING: 91000 CPU: 795.488, 0.00877087/step Wall: 795.488, 0.00877087/step, 0.0219272 hours remaining, 3911.351562 MB of memory in use. ENERGY: 91000 1868.8508 10453.7688 6903.0948 81.4335 -67649.4828 -727.9553 0.0000 0.0000 21692.1434 -27378.1469 306.5900 -49070.2903 -27403.4328 311.1269 -84.4980 -57.1830 309589.6556 -8.2714 -7.9696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 822.494 LDB: ============== END OF LOAD BALANCING =============== 822.494 LDB: =============== DONE WITH MIGRATION ================ 822.495 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 822.841 LDB: Largest compute 128 load 0.057228 is 18.9% of average load 0.302460 LDB: Average compute 0.010304 is 3.4% of average load 0.302460 LDB: TIME 822.843 LOAD: AVG 0.30246 MAX 0.33578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3911.35 MB LDB: TIME 822.846 LOAD: AVG 0.30246 MAX 0.33578 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: TIME 822.85 LOAD: AVG 0.30246 MAX 0.319104 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: ============== END OF LOAD BALANCING =============== 822.852 LDB: =============== DONE WITH MIGRATION ================ 822.855 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 191.938 -269.534 187.031 -269.534 189.396 404.48 187.031 404.48 -437.662 GPRESSURE: 91500 123.943 -351.616 427.575 -156.209 226.41 175.044 -60.4739 350.858 -373.34 PRESSAVG: 91500 -36.3142 34.6674 12.2672 34.6674 46.9196 19.467 12.2672 19.467 -1.13166 GPRESSAVG: 91500 -36.5232 35.2886 12.6624 33.7676 45.6596 18.9674 10.3181 19.5287 -1.05867 TIMING: 91500 CPU: 799.972, 0.00896802/step Wall: 799.972, 0.00896802/step, 0.0211745 hours remaining, 3911.351562 MB of memory in use. ENERGY: 91500 1937.7741 10328.1294 6912.8429 80.6885 -67834.4462 -540.1153 0.0000 0.0000 21921.7412 -27193.3855 309.8350 -49115.1268 -27142.2620 310.6600 -18.7760 -7.6623 310604.9774 3.1579 2.6926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 217.941 -84.3889 127.146 -84.3889 504.102 214.428 127.146 214.428 528.252 GPRESSURE: 92000 371.014 -56.0316 -0.37723 -132.592 451.112 219.469 5.71101 177.09 504.816 PRESSAVG: 92000 22.4222 35.7411 53.4279 35.7411 88.6144 -52.2947 53.4279 -52.2947 17.8233 GPRESSAVG: 92000 19.9972 34.8556 53.4663 35.0248 89.1621 -52.1042 56.0527 -50.7868 17.0052 TIMING: 92000 CPU: 804.271, 0.0085978/step Wall: 804.271, 0.0085978/step, 0.0191062 hours remaining, 3911.351562 MB of memory in use. ENERGY: 92000 1889.6704 10351.6637 6919.7560 86.2196 -67591.1456 -676.6440 0.0000 0.0000 21963.4588 -27057.0211 310.4247 -49020.4800 -26926.5593 311.1529 416.7652 442.3138 309273.2191 42.9533 42.0548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 516.409 472.973 -90.2399 472.973 -3.76754 339.665 -90.2399 339.665 1014.63 GPRESSURE: 92500 526.912 433.346 -86.5213 298.541 19.9721 203.65 -293.269 483.56 1021.84 PRESSAVG: 92500 22.0911 4.39496 35.3846 4.39496 71.8904 -19.2005 35.3846 -19.2005 -8.8958 GPRESSAVG: 92500 21.9136 4.38091 37.2006 5.09106 73.5029 -17.9856 34.3321 -20.5951 -8.79796 TIMING: 92500 CPU: 808.579, 0.00861586/step Wall: 808.579, 0.00861586/step, 0.0179497 hours remaining, 3911.351562 MB of memory in use. ENERGY: 92500 1838.6678 10295.9788 6877.8097 88.2624 -67863.2461 -432.7097 0.0000 0.0000 21802.9116 -27392.3255 308.1555 -49195.2371 -27341.8644 311.7333 509.0904 522.9065 310078.4565 28.3619 28.8729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 836.409 LDB: ============== END OF LOAD BALANCING =============== 836.409 LDB: =============== DONE WITH MIGRATION ================ 836.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 836.754 LDB: Largest compute 128 load 0.065367 is 21.6% of average load 0.302830 LDB: Average compute 0.010317 is 3.4% of average load 0.302830 LDB: TIME 836.756 LOAD: AVG 0.30283 MAX 0.324484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3911.35 MB LDB: TIME 836.759 LOAD: AVG 0.30283 MAX 0.324484 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: TIME 836.762 LOAD: AVG 0.30283 MAX 0.319366 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: ============== END OF LOAD BALANCING =============== 836.765 LDB: =============== DONE WITH MIGRATION ================ 836.767 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 -194.248 329.937 105.99 329.937 89.3575 27.1558 105.99 27.1558 -333.306 GPRESSURE: 93000 -27.7388 260.011 149.455 299.815 -48.6751 -52.7458 12.8842 -270.155 -380.262 PRESSAVG: 93000 -24.7398 -5.69139 4.73297 -5.69139 99.9576 46.7175 4.73297 46.7175 4.65557 GPRESSAVG: 93000 -25.3311 -4.68985 5.62922 -7.50562 100.093 46.0007 4.13748 45.2134 4.85031 TIMING: 93000 CPU: 813.213, 0.00926839/step Wall: 813.213, 0.00926839/step, 0.0180219 hours remaining, 3911.351562 MB of memory in use. ENERGY: 93000 1915.2598 10370.6811 6900.2109 85.6944 -67839.8601 -630.9762 0.0000 0.0000 21980.6682 -27218.3220 310.6679 -49198.9902 -27067.3490 309.3756 -146.0655 -152.2253 310007.7121 26.6245 26.5375 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 272.938 -53.6696 413.735 -53.6696 -44.9827 3.16176 413.735 3.16176 771.191 GPRESSURE: 93500 234.549 70.7235 365.536 54.6685 97.3521 -125.942 292.229 -140.921 749.653 PRESSAVG: 93500 -84.1083 -62.1124 17.2975 -62.1124 14.9807 -18.7791 17.2975 -18.7791 9.31784 GPRESSAVG: 93500 -84.0373 -62.7895 17.4175 -61.7804 15.3369 -18.009 20.5192 -18.8994 8.19507 TIMING: 93500 CPU: 817.51, 0.00859333/step Wall: 817.51, 0.00859333/step, 0.0155157 hours remaining, 3911.351562 MB of memory in use. ENERGY: 93500 1872.9781 10376.0543 6915.0248 83.3984 -67952.9872 -510.7378 0.0000 0.0000 22036.1476 -27180.1217 311.4520 -49216.2694 -26893.0946 310.7073 333.0486 360.5179 310177.1195 -19.9366 -20.1684 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 574.008 -119.676 164.898 -119.676 -191.491 417.344 164.898 417.344 622.988 GPRESSURE: 94000 603.935 3.8999 314.561 -40.6901 -127.71 490.164 215.401 358.376 513.806 PRESSAVG: 94000 -38.6175 63.335 45.5141 63.335 -25.0726 -35.0412 45.5141 -35.0412 -11.7495 GPRESSAVG: 94000 -38.8317 61.3212 45.6367 65.6385 -26.3272 -34.2141 46.9468 -33.9306 -10.9941 TIMING: 94000 CPU: 822.565, 0.0101114/step Wall: 822.565, 0.0101114/step, 0.0168523 hours remaining, 3911.351562 MB of memory in use. ENERGY: 94000 1878.1524 10343.8006 6912.6125 84.9795 -67924.3349 -463.3613 0.0000 0.0000 21614.0128 -27554.1384 305.4857 -49168.1512 -27563.0279 310.2637 335.1684 330.0104 309774.5049 -25.1465 -25.3843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -31.4549 225.707 33.3078 225.707 -453.787 286.079 33.3078 286.079 -1175.71 GPRESSURE: 94500 -60.9042 241.275 144.252 94.0299 -384.639 304.479 -275.909 291.425 -1199.98 PRESSAVG: 94500 28.1249 18.6922 0.971753 18.6922 10.9201 -58.5246 0.971753 -58.5246 11.2358 GPRESSAVG: 94500 28.085 17.7012 -0.0211375 20.6417 11.8557 -58.1069 -1.05652 -59.0732 8.96767 TIMING: 94500 CPU: 826.867, 0.00860337/step Wall: 826.867, 0.00860337/step, 0.013144 hours remaining, 3911.351562 MB of memory in use. ENERGY: 94500 1954.4477 10386.6037 6928.2037 88.8614 -67675.7882 -658.5250 0.0000 0.0000 21985.2956 -26990.9011 310.7333 -48976.1968 -26752.0494 309.8022 -553.6516 -548.5086 310726.1462 16.7602 16.3028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 851.282 LDB: ============== END OF LOAD BALANCING =============== 851.282 LDB: =============== DONE WITH MIGRATION ================ 851.283 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 851.625 LDB: Largest compute 128 load 0.060185 is 20.0% of average load 0.300552 LDB: Average compute 0.010302 is 3.4% of average load 0.300552 LDB: TIME 851.627 LOAD: AVG 0.300552 MAX 0.329363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3911.35 MB LDB: TIME 851.63 LOAD: AVG 0.300552 MAX 0.329363 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: TIME 851.632 LOAD: AVG 0.300552 MAX 0.31699 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: ============== END OF LOAD BALANCING =============== 851.635 LDB: =============== DONE WITH MIGRATION ================ 851.638 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 -104.178 54.0517 -3.20774 54.0517 720.935 260.825 -3.20774 260.825 289.659 GPRESSURE: 95000 -51.8023 -69.7323 211.381 17.0459 650.068 265.879 -58.2581 230.891 355.396 PRESSAVG: 95000 -3.44174 42.9011 -9.15329 42.9011 119.308 -24.3808 -9.15329 -24.3808 -1.44061 GPRESSAVG: 95000 -4.32522 42.8199 -8.96554 42.6441 120.393 -24.9094 -10.7697 -25.8591 -2.08541 TIMING: 95000 CPU: 831.197, 0.0086603/step Wall: 831.197, 0.0086603/step, 0.0120282 hours remaining, 3911.351562 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 1900.0891 10219.7011 6865.0094 88.6117 -67868.2246 -529.2009 0.0000 0.0000 21899.6004 -27424.4139 309.5221 -49324.0143 -27299.5978 310.7451 302.1384 317.8875 310169.5551 38.1419 37.9942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 249.898 -204.252 -95.1597 -204.252 218.827 -52.392 -95.1597 -52.392 67.8369 GPRESSURE: 95500 318.245 34.7389 -58.6313 -193.871 217.398 138.093 -217.418 -307.338 50.6396 PRESSAVG: 95500 -9.47275 67.1281 66.7438 67.1281 -15.4488 24.6923 66.7438 24.6923 7.52478 GPRESSAVG: 95500 -9.94124 66.6057 64.9811 65.9182 -15.082 25.2207 66.6054 25.4956 6.39839 TIMING: 95500 CPU: 835.524, 0.00865378/step Wall: 835.524, 0.00865378/step, 0.0108172 hours remaining, 3911.351562 MB of memory in use. ENERGY: 95500 1891.1490 10400.2744 6917.2115 84.1808 -67405.1334 -864.6882 0.0000 0.0000 21836.0906 -27140.9152 308.6245 -48977.0058 -27047.6769 311.3268 178.8540 195.4274 310478.8219 -5.7989 -6.2083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -319.509 44.1052 171.195 44.1052 132.447 -104.489 171.195 -104.489 -606.906 GPRESSURE: 96000 -310.086 97.9129 128.703 211 180.181 -142.898 -132 -156.352 -589.066 PRESSAVG: 96000 23.0063 28.962 2.17391 28.962 45.7784 9.94 2.17391 9.94 3.13167 GPRESSAVG: 96000 23.8206 26.8096 1.6091 31.3118 45.272 7.0906 0.298637 9.77482 5.10097 TIMING: 96000 CPU: 839.832, 0.00861675/step Wall: 839.832, 0.00861675/step, 0.00957417 hours remaining, 3911.351562 MB of memory in use. ENERGY: 96000 1887.7778 10448.7004 6807.9546 69.2139 -67416.1622 -867.5610 0.0000 0.0000 21751.6325 -27318.4441 307.4308 -49070.0765 -27227.7529 310.9789 -264.6560 -239.6568 310540.2394 23.9721 24.7312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 865.105 LDB: ============== END OF LOAD BALANCING =============== 865.106 LDB: =============== DONE WITH MIGRATION ================ 865.107 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 865.448 LDB: Largest compute 128 load 0.064575 is 21.4% of average load 0.301177 LDB: Average compute 0.010304 is 3.4% of average load 0.301177 LDB: TIME 865.451 LOAD: AVG 0.301177 MAX 0.328906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3911.35 MB LDB: TIME 865.453 LOAD: AVG 0.301177 MAX 0.328906 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: TIME 865.456 LOAD: AVG 0.301177 MAX 0.317685 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: ============== END OF LOAD BALANCING =============== 865.459 LDB: =============== DONE WITH MIGRATION ================ 865.461 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 -250.081 262.763 -334.788 262.763 -357.923 30.9585 -334.788 30.9585 78.6159 GPRESSURE: 96500 -212.159 154.243 -287.456 111.16 -260.559 -123.783 -362.394 -34.874 28.6219 PRESSAVG: 96500 60.2539 19.7969 -111.023 19.7969 53.9995 61.2627 -111.023 61.2627 -6.68767 GPRESSAVG: 96500 58.0998 20.2457 -112.914 22.3163 54.4392 58.7135 -109.446 61.7599 -4.09871 TIMING: 96500 CPU: 844.172, 0.0086797/step Wall: 844.172, 0.0086797/step, 0.0084386 hours remaining, 3911.351562 MB of memory in use. ENERGY: 96500 1941.6530 10321.6207 6847.8253 87.7078 -67664.9184 -759.6727 0.0000 0.0000 22009.3511 -27216.4332 311.0733 -49225.7843 -27046.7382 309.1781 -176.4626 -148.0319 311036.2492 35.8552 36.1468 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 -450.607 -37.5221 -322.989 -37.5221 -67.7446 201.002 -322.989 201.002 -538.89 GPRESSURE: 97000 -540.247 -0.964253 -327.357 0.617338 -18.3624 96.1852 -285.087 338.086 -510.429 PRESSAVG: 97000 -26.8662 -64.6567 -9.45206 -64.6567 -40.5688 7.29528 -9.45206 7.29528 -8.73476 GPRESSAVG: 97000 -25.706 -65.2212 -9.52397 -64.1106 -39.3607 7.45531 -11.2092 8.87506 -7.76562 TIMING: 97000 CPU: 848.477, 0.00860891/step Wall: 848.477, 0.00860891/step, 0.00717409 hours remaining, 3911.351562 MB of memory in use. ENERGY: 97000 1883.8698 10387.3436 6808.5112 74.5279 -67357.5627 -809.9981 0.0000 0.0000 21988.5586 -27024.7496 310.7794 -49013.3083 -26874.9893 310.2684 -352.4138 -356.3464 311232.8810 -25.3899 -24.2774 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 214.099 -77.7809 357.398 -77.7809 193.856 -35.0366 357.398 -35.0366 112.682 GPRESSURE: 97500 251.219 -63.6158 346.135 -13.164 139.781 -170.554 397.583 29.1347 125.848 PRESSAVG: 97500 11.5052 -98.9434 -43.4803 -98.9434 40.7651 18.087 -43.4803 18.087 11.0644 GPRESSAVG: 97500 10.826 -99.0708 -43.5601 -98.9781 38.8475 16.9139 -44.7128 15.2245 12.3606 TIMING: 97500 CPU: 852.782, 0.00860993/step Wall: 852.782, 0.00860992/step, 0.00597911 hours remaining, 3911.351562 MB of memory in use. ENERGY: 97500 1878.0363 10272.0794 6813.2225 82.8253 -67810.2707 -683.3320 0.0000 0.0000 21867.5619 -27579.8774 309.0693 -49447.4392 -27464.3159 310.2962 173.5455 172.2826 310412.2700 21.1115 20.6780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 878.927 LDB: ============== END OF LOAD BALANCING =============== 878.927 LDB: =============== DONE WITH MIGRATION ================ 878.928 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 879.27 LDB: Largest compute 128 load 0.059420 is 19.7% of average load 0.301019 LDB: Average compute 0.010302 is 3.4% of average load 0.301019 LDB: TIME 879.273 LOAD: AVG 0.301019 MAX 0.330632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3911.35 MB LDB: TIME 879.275 LOAD: AVG 0.301019 MAX 0.330632 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: TIME 879.278 LOAD: AVG 0.301019 MAX 0.31725 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: ============== END OF LOAD BALANCING =============== 879.28 LDB: =============== DONE WITH MIGRATION ================ 879.283 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 -466.286 -13.2974 -115.826 -13.2974 -165.558 -137.783 -115.826 -137.783 -340.461 GPRESSURE: 98000 -371.298 -172.677 -105.143 50.424 -174.905 -91.5107 -337.78 -78.507 -386.169 PRESSAVG: 98000 -46.6709 -77.0425 -13.2857 -77.0425 74.2137 35.0949 -13.2857 35.0949 18.8767 GPRESSAVG: 98000 -46.0721 -77.5223 -14.0368 -77.5595 71.8332 33.2843 -12.9559 35.8787 18.6167 TIMING: 98000 CPU: 857.113, 0.00866244/step Wall: 857.113, 0.00866244/step, 0.00481247 hours remaining, 3911.351562 MB of memory in use. ENERGY: 98000 1872.5209 10350.8181 6855.0509 87.7986 -67645.6496 -718.5012 0.0000 0.0000 22001.2983 -27196.6641 310.9595 -49197.9624 -26967.7476 309.3984 -324.1015 -310.7910 309701.4462 15.4732 14.7926 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 266.978 -415.567 435.155 -415.567 76.9441 143.709 435.155 143.709 301.292 GPRESSURE: 98500 125.28 -531.522 470.609 -335.85 227.147 154.561 343.804 92.9479 255.972 PRESSAVG: 98500 -33.4413 4.3779 22.3596 4.3779 87.7524 59.967 22.3596 59.967 1.26372 GPRESSAVG: 98500 -34.3585 3.63155 21.7119 5.13343 87.3882 60.6702 21.8636 58.2122 1.60129 TIMING: 98500 CPU: 861.416, 0.00860651/step Wall: 861.416, 0.00860651/step, 0.00358604 hours remaining, 3911.351562 MB of memory in use. ENERGY: 98500 1831.5599 10345.5527 6912.8256 82.6178 -67729.4757 -651.8417 0.0000 0.0000 21962.6835 -27246.0778 310.4137 -49208.7613 -27199.5063 310.5843 215.0714 202.7997 310953.5055 18.5249 18.2103 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 516.323 177.047 186.407 177.047 -293.172 -140.553 186.407 -140.553 -831.941 GPRESSURE: 99000 343.476 191.74 284.864 167.292 -204.274 -94.8041 140.78 -37.1056 -687.567 PRESSAVG: 99000 12.4627 62.467 -35.3788 62.467 20.6802 -9.42389 -35.3788 -9.42389 -1.23778 GPRESSAVG: 99000 12.344 61.4385 -34.5302 61.2969 20.476 -8.80546 -35.0233 -8.78235 0.266116 TIMING: 99000 CPU: 865.721, 0.00860941/step Wall: 865.721, 0.00860941/step, 0.0023915 hours remaining, 3911.351562 MB of memory in use. ENERGY: 99000 1828.9787 10357.4866 6882.3218 83.3791 -67467.2356 -933.0702 0.0000 0.0000 21851.1111 -27397.0286 308.8368 -49248.1397 -27224.6073 309.5204 -202.9298 -182.7881 310613.8307 10.6351 11.0287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 892.71 LDB: ============== END OF LOAD BALANCING =============== 892.71 LDB: =============== DONE WITH MIGRATION ================ 892.711 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 893.058 LDB: Largest compute 128 load 0.063269 is 20.9% of average load 0.302288 LDB: Average compute 0.010282 is 3.4% of average load 0.302288 LDB: TIME 893.06 LOAD: AVG 0.302288 MAX 0.342715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3911.35 MB LDB: TIME 893.063 LOAD: AVG 0.302288 MAX 0.342715 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: TIME 893.067 LOAD: AVG 0.302288 MAX 0.318585 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3911.35 MB LDB: ============== END OF LOAD BALANCING =============== 893.069 LDB: =============== DONE WITH MIGRATION ================ 893.072 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 -92.2046 42.4395 -142.657 42.4395 138.142 -21.8452 -142.657 -21.8452 110.681 GPRESSURE: 99500 -273.804 -14.9851 -204.433 -264.469 383.115 43.4438 -171.959 -139.249 84.5892 PRESSAVG: 99500 -83.8688 41.3915 -37.6258 41.3915 49.9738 24.3289 -37.6258 24.3289 -1.7538 GPRESSAVG: 99500 -83.0686 40.6249 -39.1471 38.662 51.5618 24.7791 -36.9246 23.8581 -2.7959 TIMING: 99500 CPU: 870.036, 0.00863057/step Wall: 870.036, 0.00863057/step, 0.00119869 hours remaining, 3911.351562 MB of memory in use. ENERGY: 99500 1834.7049 10376.8931 6831.6950 83.1604 -67923.6630 -622.0799 0.0000 0.0000 21938.2859 -27481.0035 310.0689 -49419.2894 -27303.9482 308.6440 52.2060 64.6333 311013.5732 -11.8830 -11.4342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 573.17 130.192 183.958 130.192 -89.5345 326.398 183.958 326.398 -325.918 GPRESSURE: 100000 444.164 243.124 75.5104 218.717 -4.46821 310.103 86.7952 355.889 -278.44 PRESSAVG: 100000 -63.2879 24.3645 13.3409 24.3645 33.4314 11.4968 13.3409 11.4968 -11.9881 GPRESSAVG: 100000 -64.1692 24.8299 11.1686 25.821 31.2112 12.1869 16.0373 12.3675 -12.2488 TIMING: 100000 CPU: 874.332, 0.00859202/step Wall: 874.332, 0.00859202/step, 0 hours remaining, 3911.351562 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 1789.8680 10443.5853 6818.1896 85.1794 -67732.1869 -715.4417 0.0000 0.0000 21875.8975 -27434.9087 309.1871 -49310.8063 -27291.5558 309.6460 52.5727 53.7517 311427.7219 -13.9482 -15.0690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 898.856995 CPUTime: 898.856995 Memory: 3911.351562 MB End of program Application 5632737 resources: utime ~114622s, stime ~492s, Rss ~46200, inblocks ~113483, outblocks ~950040