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 nid00601 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.079819 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil2.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_proD_2 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 74.9385 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil2.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil2.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil2 Info: RESTART FILENAME equil2 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0.000497855 -8.45483e-05 -0.000112532 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 1400587890 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil1.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.04212 Info: TIME FOR READING PDB FILE: 0.108739 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71208 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 1.00559 g/cm^3 Info: ATOM DENSITY = 0.103597 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.34533 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000406981 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.228298 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000461102 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000934839 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 0.105188 0.0303895 0.0577745 Info: LARGEST PATCH (37) HAS 431 ATOMS Info: Startup phase 4 took 0.0245252 s, 3327.08 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 0.00695682 s, 3327.08 MB of memory in use Info: Startup phase 6 took 0.00608706 s, 3327.08 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.01127 s, 3327.08 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 0.010124 s, 3327.08 MB of memory in use Info: Startup phase 9 took 0.000262976 s, 3327.08 MB of memory in use Info: Startup phase 10 took 0.000782967 s, 3327.08 MB of memory in use Info: Finished startup at 1.63544 s, 3327.08 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 75.9102 -250.127 55.3172 -250.127 -266.54 229.411 55.3172 229.411 97.5892 GPRESSURE: 0 192.42 -264.835 78.7635 13.5805 -289.675 179.146 -205.37 474.524 57.5574 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1805.4222 10418.5777 6891.1789 85.2231 -67903.3905 -524.2266 0.0000 0.0000 21982.6078 -27244.6074 310.6997 -49227.2153 -27070.1961 310.6997 -31.0134 -13.2325 311784.7248 -31.0134 -13.2325 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.7541 LDB: ============== END OF LOAD BALANCING =============== 1.75443 LDB: =============== DONE WITH MIGRATION ================ 1.75609 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.16259 LDB: Largest compute 630 load 0.090739 is 38.5% of average load 0.235791 LDB: Average compute 0.009671 is 4.1% of average load 0.235791 LDB: Partitioning computes with target load 0.023579 LDB: Partitioning compute 91 with load 0.056010 by 3 LDB: Partitioning compute 322 with load 0.087517 by 4 LDB: Partitioning compute 326 with load 0.027075 by 2 LDB: Partitioning compute 336 with load 0.033810 by 2 LDB: Partitioning compute 112 with load 0.049210 by 3 LDB: Partitioning compute 784 with load 0.068201 by 3 LDB: Partitioning compute 798 with load 0.025862 by 2 LDB: Partitioning compute 96 with load 0.051610 by 3 LDB: Partitioning compute 432 with load 0.079368 by 4 LDB: Partitioning compute 436 with load 0.024663 by 2 LDB: Partitioning compute 446 with load 0.035146 by 2 LDB: Partitioning compute 116 with load 0.048908 by 3 LDB: Partitioning compute 872 with load 0.075499 by 4 LDB: Partitioning compute 876 with load 0.024749 by 2 LDB: Partitioning compute 886 with load 0.028420 by 2 LDB: Partitioning compute 148 with load 0.055515 by 3 LDB: Partitioning compute 1576 with load 0.072071 by 4 LDB: Partitioning compute 1590 with load 0.024311 by 2 LDB: Partitioning compute 107 with load 0.054075 by 3 LDB: Partitioning compute 674 with load 0.082266 by 4 LDB: Partitioning compute 688 with load 0.027561 by 2 LDB: Partitioning compute 102 with load 0.056592 by 3 LDB: Partitioning compute 564 with load 0.086378 by 4 LDB: Partitioning compute 578 with load 0.036335 by 2 LDB: Partitioning compute 154 with load 0.056656 by 3 LDB: Partitioning compute 1708 with load 0.075986 by 4 LDB: Partitioning compute 1712 with load 0.026765 by 2 LDB: Partitioning compute 1722 with load 0.028472 by 2 LDB: Partitioning compute 145 with load 0.054042 by 3 LDB: Partitioning compute 1510 with load 0.084297 by 4 LDB: Partitioning compute 1514 with load 0.024062 by 2 LDB: Partitioning compute 1524 with load 0.032795 by 2 LDB: Partitioning compute 165 with load 0.048681 by 3 LDB: Partitioning compute 1950 with load 0.079415 by 4 LDB: Partitioning compute 1964 with load 0.025079 by 2 LDB: Partitioning compute 113 with load 0.053578 by 3 LDB: Partitioning compute 806 with load 0.084813 by 4 LDB: Partitioning compute 820 with load 0.023646 by 2 LDB: Partitioning compute 128 with load 0.048144 by 3 LDB: Partitioning compute 1136 with load 0.061892 by 3 LDB: Partitioning compute 1150 with load 0.026306 by 2 LDB: Partitioning compute 110 with load 0.048059 by 3 LDB: Partitioning compute 740 with load 0.068693 by 3 LDB: Partitioning compute 105 with load 0.059994 by 3 LDB: Partitioning compute 630 with load 0.090739 by 4 LDB: Partitioning compute 644 with load 0.029432 by 2 LDB: Partitioning compute 159 with load 0.056877 by 3 LDB: Partitioning compute 1818 with load 0.085634 by 4 LDB: Partitioning compute 1822 with load 0.024569 by 2 LDB: Partitioning compute 1832 with load 0.026627 by 2 LDB: Partitioning compute 131 with load 0.041806 by 2 LDB: Partitioning compute 1202 with load 0.068175 by 3 LDB: Partitioning compute 1216 with load 0.028332 by 2 LDB: Partitioning compute 134 with load 0.055142 by 3 LDB: Partitioning compute 1268 with load 0.073666 by 4 LDB: Partitioning compute 1272 with load 0.024259 by 2 LDB: Partitioning compute 1282 with load 0.032741 by 2 LDB: Partitioning compute 152 with load 0.058311 by 3 LDB: Partitioning compute 1664 with load 0.081296 by 4 LDB: Partitioning compute 1668 with load 0.028968 by 2 LDB: Partitioning compute 1678 with load 0.028071 by 2 LDB: Partitioning compute 136 with load 0.049150 by 3 LDB: Partitioning compute 1312 with load 0.075123 by 4 LDB: Partitioning compute 1326 with load 0.028094 by 2 LDB: Partitioning compute 87 with load 0.052825 by 3 LDB: Partitioning compute 234 with load 0.072251 by 4 LDB: Partitioning compute 248 with load 0.032028 by 2 LDB: Partitioning compute 157 with load 0.045750 by 2 LDB: Partitioning compute 1774 with load 0.070140 by 3 LDB: Partitioning compute 1788 with load 0.024941 by 2 LDB: Partitioning compute 99 with load 0.047852 by 3 LDB: Partitioning compute 498 with load 0.070199 by 3 LDB: Partitioning compute 512 with load 0.029102 by 2 LDB: Partitioning compute 101 with load 0.050728 by 3 LDB: Partitioning compute 542 with load 0.083603 by 4 LDB: Partitioning compute 556 with load 0.028898 by 2 LDB: Partitioning compute 149 with load 0.050623 by 3 LDB: Partitioning compute 1598 with load 0.078890 by 4 LDB: Partitioning compute 1612 with load 0.025907 by 2 LDB: Partitioning compute 122 with load 0.048159 by 3 LDB: Partitioning compute 1004 with load 0.086585 by 4 LDB: Partitioning compute 1008 with load 0.024502 by 2 LDB: Partitioning compute 1018 with load 0.026795 by 2 LDB: Partitioning compute 166 with load 0.053204 by 3 LDB: Partitioning compute 1972 with load 0.069396 by 3 LDB: Partitioning compute 1986 with load 0.023957 by 2 LDB: Partitioning compute 143 with load 0.053791 by 3 LDB: Partitioning compute 1466 with load 0.072950 by 4 LDB: Partitioning compute 1480 with load 0.027913 by 2 LDB: Partitioning compute 85 with load 0.050101 by 3 LDB: Partitioning compute 190 with load 0.081115 by 4 LDB: Partitioning compute 194 with load 0.023669 by 2 LDB: Partitioning compute 204 with load 0.032853 by 2 LDB: Partitioning compute 164 with load 0.047654 by 3 LDB: Partitioning compute 1928 with load 0.071189 by 4 LDB: Partitioning compute 1942 with load 0.026483 by 2 LDB: Partitioning compute 117 with load 0.048808 by 3 LDB: Partitioning compute 894 with load 0.070449 by 3 LDB: Partitioning compute 88 with load 0.051239 by 3 LDB: Partitioning compute 256 with load 0.084884 by 4 LDB: Partitioning compute 260 with load 0.024029 by 2 LDB: Partitioning compute 270 with load 0.028829 by 2 LDB: Partitioning compute 115 with load 0.051468 by 3 LDB: Partitioning compute 850 with load 0.070624 by 3 LDB: Partitioning compute 864 with load 0.027812 by 2 LDB: Partitioning compute 109 with load 0.041687 by 2 LDB: Partitioning compute 718 with load 0.064849 by 3 LDB: Partitioning compute 125 with load 0.038447 by 2 LDB: Partitioning compute 1070 with load 0.067774 by 3 LDB: Partitioning compute 130 with load 0.046635 by 2 LDB: Partitioning compute 1180 with load 0.065276 by 3 LDB: Partitioning compute 1194 with load 0.028119 by 2 LDB: Partitioning compute 98 with load 0.055463 by 3 LDB: Partitioning compute 476 with load 0.075434 by 4 LDB: Partitioning compute 490 with load 0.028321 by 2 LDB: Partitioning compute 151 with load 0.046197 by 2 LDB: Partitioning compute 1642 with load 0.069868 by 3 LDB: Partitioning compute 103 with load 0.052867 by 3 LDB: Partitioning compute 586 with load 0.072051 by 4 LDB: Partitioning compute 590 with load 0.023777 by 2 LDB: Partitioning compute 600 with load 0.029408 by 2 LDB: Partitioning compute 95 with load 0.051877 by 3 LDB: Partitioning compute 410 with load 0.080735 by 4 LDB: Partitioning compute 414 with load 0.024615 by 2 LDB: Partitioning compute 424 with load 0.033340 by 2 LDB: Partitioning compute 139 with load 0.048430 by 3 LDB: Partitioning compute 1378 with load 0.074773 by 4 LDB: Partitioning compute 1392 with load 0.033816 by 2 LDB: Partitioning compute 137 with load 0.058453 by 3 LDB: Partitioning compute 1334 with load 0.078354 by 4 LDB: Partitioning compute 1338 with load 0.023688 by 2 LDB: Partitioning compute 1348 with load 0.029468 by 2 LDB: Partitioning compute 93 with load 0.051435 by 3 LDB: Partitioning compute 366 with load 0.082737 by 4 LDB: Partitioning compute 380 with load 0.032779 by 2 LDB: Partitioning compute 158 with load 0.055444 by 3 LDB: Partitioning compute 1796 with load 0.086122 by 4 LDB: Partitioning compute 1810 with load 0.027460 by 2 LDB: Partitioning compute 84 with load 0.058483 by 3 LDB: Partitioning compute 168 with load 0.086359 by 4 LDB: Partitioning compute 182 with load 0.032501 by 2 LDB: Partitioning compute 123 with load 0.058903 by 3 LDB: Partitioning compute 1026 with load 0.075028 by 4 LDB: Partitioning compute 1040 with load 0.024071 by 2 LDB: Partitioning compute 114 with load 0.048391 by 3 LDB: Partitioning compute 828 with load 0.072995 by 4 LDB: Partitioning compute 144 with load 0.050393 by 3 LDB: Partitioning compute 1488 with load 0.081386 by 4 LDB: Partitioning compute 1502 with load 0.029173 by 2 LDB: Partitioning compute 138 with load 0.050585 by 3 LDB: Partitioning compute 1356 with load 0.076793 by 4 LDB: Partitioning compute 1360 with load 0.025935 by 2 LDB: Partitioning compute 1370 with load 0.034783 by 2 LDB: Partitioning compute 89 with load 0.053013 by 3 LDB: Partitioning compute 278 with load 0.072503 by 4 LDB: Partitioning compute 292 with load 0.029514 by 2 LDB: Partitioning compute 111 with load 0.051708 by 3 LDB: Partitioning compute 762 with load 0.075472 by 4 LDB: Partitioning compute 126 with load 0.051571 by 3 LDB: Partitioning compute 1092 with load 0.065713 by 3 LDB: Partitioning compute 1106 with load 0.031992 by 2 LDB: Partitioning compute 162 with load 0.045233 by 2 LDB: Partitioning compute 1884 with load 0.062341 by 3 LDB: Partitioning compute 147 with load 0.057371 by 3 LDB: Partitioning compute 1554 with load 0.084659 by 4 LDB: Partitioning compute 1558 with load 0.026448 by 2 LDB: Partitioning compute 1568 with load 0.026614 by 2 LDB: Partitioning compute 155 with load 0.043641 by 2 LDB: Partitioning compute 1730 with load 0.069507 by 3 LDB: Partitioning compute 92 with load 0.058617 by 3 LDB: Partitioning compute 344 with load 0.083725 by 4 LDB: Partitioning compute 348 with load 0.024000 by 2 LDB: Partitioning compute 358 with load 0.034088 by 2 LDB: Partitioning compute 150 with load 0.050664 by 3 LDB: Partitioning compute 1620 with load 0.070782 by 4 LDB: Partitioning compute 90 with load 0.050962 by 3 LDB: Partitioning compute 300 with load 0.073779 by 4 LDB: Partitioning compute 314 with load 0.029418 by 2 LDB: Partitioning compute 140 with load 0.062696 by 3 LDB: Partitioning compute 1400 with load 0.078079 by 4 LDB: Partitioning compute 1414 with load 0.030061 by 2 LDB: Partitioning compute 124 with load 0.051499 by 3 LDB: Partitioning compute 1048 with load 0.069794 by 3 LDB: Partitioning compute 1062 with load 0.030246 by 2 LDB: Partitioning compute 141 with load 0.052323 by 3 LDB: Partitioning compute 1422 with load 0.088408 by 4 LDB: Partitioning compute 1436 with load 0.032462 by 2 LDB: Partitioning compute 133 with load 0.056370 by 3 LDB: Partitioning compute 1246 with load 0.085236 by 4 LDB: Partitioning compute 1250 with load 0.024549 by 2 LDB: Partitioning compute 1260 with load 0.030030 by 2 LDB: Partitioning compute 142 with load 0.055282 by 3 LDB: Partitioning compute 1444 with load 0.079876 by 4 LDB: Partitioning compute 1458 with load 0.029503 by 2 LDB: Partitioning compute 119 with load 0.054327 by 3 LDB: Partitioning compute 938 with load 0.069933 by 3 LDB: Partitioning compute 942 with load 0.024383 by 2 LDB: Partitioning compute 952 with load 0.030674 by 2 LDB: Partitioning compute 127 with load 0.041236 by 2 LDB: Partitioning compute 1114 with load 0.063279 by 3 LDB: Partitioning compute 1128 with load 0.028500 by 2 LDB: Partitioning compute 106 with load 0.054733 by 3 LDB: Partitioning compute 652 with load 0.074792 by 4 LDB: Partitioning compute 118 with load 0.053432 by 3 LDB: Partitioning compute 916 with load 0.072397 by 4 LDB: Partitioning compute 161 with load 0.055119 by 3 LDB: Partitioning compute 1862 with load 0.078751 by 4 LDB: Partitioning compute 1866 with load 0.023672 by 2 LDB: Partitioning compute 1876 with load 0.028394 by 2 LDB: Partitioning compute 167 with load 0.046975 by 2 LDB: Partitioning compute 1994 with load 0.070830 by 4 LDB: Partitioning compute 2008 with load 0.025446 by 2 LDB: Partitioning compute 108 with load 0.053183 by 3 LDB: Partitioning compute 696 with load 0.075012 by 4 LDB: Partitioning compute 700 with load 0.023937 by 2 LDB: Partitioning compute 710 with load 0.023714 by 2 LDB: Partitioning compute 146 with load 0.049034 by 3 LDB: Partitioning compute 1532 with load 0.075229 by 4 LDB: Partitioning compute 1546 with load 0.025803 by 2 LDB: Partitioning compute 104 with load 0.051831 by 3 LDB: Partitioning compute 608 with load 0.085927 by 4 LDB: Partitioning compute 612 with load 0.024117 by 2 LDB: Partitioning compute 622 with load 0.029306 by 2 LDB: Partitioning compute 97 with load 0.048594 by 3 LDB: Partitioning compute 454 with load 0.073567 by 4 LDB: Partitioning compute 458 with load 0.023836 by 2 LDB: Partitioning compute 468 with load 0.028611 by 2 LDB: Partitioning compute 153 with load 0.047683 by 3 LDB: Partitioning compute 1686 with load 0.076936 by 4 LDB: Partitioning compute 1690 with load 0.024573 by 2 LDB: Partitioning compute 1700 with load 0.026926 by 2 LDB: Partitioning compute 132 with load 0.055444 by 3 LDB: Partitioning compute 1224 with load 0.082249 by 4 LDB: Partitioning compute 1228 with load 0.028558 by 2 LDB: Partitioning compute 1238 with load 0.030164 by 2 LDB: Partitioning compute 160 with load 0.059713 by 3 LDB: Partitioning compute 1840 with load 0.088708 by 4 LDB: Partitioning compute 1844 with load 0.025915 by 2 LDB: Partitioning compute 1854 with load 0.026958 by 2 LDB: Partitioning compute 163 with load 0.046274 by 2 LDB: Partitioning compute 1906 with load 0.065222 by 3 LDB: Partitioning compute 86 with load 0.054708 by 3 LDB: Partitioning compute 212 with load 0.081025 by 4 LDB: Partitioning compute 226 with load 0.030833 by 2 LDB: Partitioning compute 129 with load 0.045452 by 2 LDB: Partitioning compute 1158 with load 0.074575 by 4 LDB: Partitioning compute 1172 with load 0.030502 by 2 LDB: Partitioning compute 121 with load 0.063519 by 3 LDB: Partitioning compute 982 with load 0.084166 by 4 LDB: Partitioning compute 986 with load 0.030717 by 2 LDB: Partitioning compute 996 with load 0.032604 by 2 LDB: Partitioning compute 100 with load 0.051005 by 3 LDB: Partitioning compute 520 with load 0.077318 by 4 LDB: Partitioning compute 534 with load 0.034443 by 2 LDB: Partitioning compute 120 with load 0.049526 by 3 LDB: Partitioning compute 960 with load 0.087650 by 4 LDB: Partitioning compute 974 with load 0.025892 by 2 LDB: Partitioning compute 156 with load 0.053221 by 3 LDB: Partitioning compute 1752 with load 0.071735 by 4 LDB: Partitioning compute 94 with load 0.055150 by 3 LDB: Partitioning compute 388 with load 0.070349 by 3 LDB: Partitioning compute 402 with load 0.028411 by 2 LDB: Partitioning compute 135 with load 0.047758 by 3 LDB: Partitioning compute 1290 with load 0.068858 by 3 LDB: Partitioning compute 1304 with load 0.029357 by 2 LDB: Increased migratable compute count from 2352 to 2835 LDB: Largest unpartitionable compute is 0.015286 LDB: ============== END OF LOAD BALANCING =============== 2.16722 LDB: =============== DONE WITH MIGRATION ================ 2.17356 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0127349 s/step 0.0736976 days/ns 3327.08 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.27661 LDB: ============== END OF LOAD BALANCING =============== 2.27676 LDB: =============== DONE WITH MIGRATION ================ 2.27775 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.68433 LDB: Largest compute 3056 load 0.025260 is 10.8% of average load 0.234681 LDB: Average compute 0.007980 is 3.4% of average load 0.234681 LDB: TIME 2.68657 LOAD: AVG 0.234681 MAX 0.406096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.08 MB LDB: TIME 2.6959 LOAD: AVG 0.234681 MAX 0.281386 PROXIES: TOTAL 1021 MAXPE 18 MAXPATCH 16 TorusLB MEM: 3327.08 MB LDB: ============== END OF LOAD BALANCING =============== 2.70339 LDB: =============== DONE WITH MIGRATION ================ 2.70824 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0126653 s/step 0.0732945 days/ns 3351.08 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.08699 LDB: Largest compute 3056 load 0.035238 is 11.8% of average load 0.298126 LDB: Average compute 0.010345 is 3.5% of average load 0.298126 LDB: TIME 3.08919 LOAD: AVG 0.298126 MAX 0.369361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3375.08 MB LDB: TIME 3.0904 LOAD: AVG 0.298126 MAX 0.369361 PROXIES: TOTAL 1021 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3375.08 MB LDB: TIME 3.13178 LOAD: AVG 0.298126 MAX 0.314505 PROXIES: TOTAL 1143 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3375.08 MB LDB: ============== END OF LOAD BALANCING =============== 3.13555 LDB: =============== DONE WITH MIGRATION ================ 3.13813 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0094629 s/step 0.0547622 days/ns 3381.08 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.50904 LDB: Largest compute 3121 load 0.035212 is 11.6% of average load 0.302437 LDB: Average compute 0.010412 is 3.4% of average load 0.302437 LDB: TIME 3.51205 LOAD: AVG 0.302437 MAX 0.348912 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3387.08 MB LDB: TIME 3.51343 LOAD: AVG 0.302437 MAX 0.348912 PROXIES: TOTAL 1143 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3387.08 MB LDB: TIME 3.52598 LOAD: AVG 0.302437 MAX 0.318953 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3387.08 MB LDB: ============== END OF LOAD BALANCING =============== 3.52903 LDB: =============== DONE WITH MIGRATION ================ 3.53187 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0091627 s/step 0.0530249 days/ns 3387.08 MB memory Info: Benchmark time: 128 CPUs 0.00868847 s/step 0.0502805 days/ns 3387.08 MB memory Info: Benchmark time: 128 CPUs 0.00857975 s/step 0.0496514 days/ns 3387.08 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.004 seconds, 3561.828 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3561.828 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -12.4252 -176.792 106.231 -176.792 -274.98 180.485 106.231 180.485 785.266 GPRESSURE: 500 -212.353 -181.465 22.7076 114.323 -90.3061 146.9 90.1732 137.139 859.483 PRESSAVG: 500 -53.648 15.1773 1.11277 15.1773 -68.1664 -16.6255 1.11277 -16.6255 2.71918 GPRESSAVG: 500 -55.8588 16.0205 1.0195 14.6156 -69.1074 -14.7356 1.64412 -19.0244 2.98416 TIMING: 500 CPU: 4.83658, 0.00957567/step Wall: 4.83658, 0.00957567/step, 0.264661 hours remaining, 3561.828125 MB of memory in use. ENERGY: 500 1909.4929 10325.2366 6915.7187 83.6727 -67766.1863 -516.6445 0.0000 0.0000 21821.7078 -27227.0021 308.4255 -49048.7099 -27125.0513 310.3276 165.9536 185.6082 311195.2768 -39.6984 -40.6607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.004 seconds, 3616.094 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, 3616.094 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -294.64 -362.819 282.961 -362.819 -416.393 -132.504 282.961 -132.504 286.765 GPRESSURE: 1000 -157.717 -271.177 116.31 -366.537 -395.312 -216.665 220.115 -6.85896 194.159 PRESSAVG: 1000 -4.65605 -37.2853 9.55867 -37.2853 -98.7539 26.1287 9.55867 26.1287 5.95795 GPRESSAVG: 1000 -4.41195 -37.591 8.60191 -37.7821 -98.3777 25.492 12.1462 28.2794 5.79344 TIMING: 1000 CPU: 9.09786, 0.00852256/step Wall: 9.09786, 0.00852256/step, 0.23437 hours remaining, 3616.093750 MB of memory in use. ENERGY: 1000 1811.3755 10348.2183 6896.7021 87.3776 -67670.2630 -653.2748 0.0000 0.0000 22167.4922 -27012.3722 313.3128 -49179.8644 -26735.3882 310.0597 -141.4229 -119.6232 311914.1325 -32.4840 -32.3321 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 0.027 seconds, 3664.094 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, 3664.094 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -307.86 422.52 -27.4836 422.52 -405.877 177.885 -27.4836 177.885 592.101 GPRESSURE: 1500 -230.545 354.765 19.9921 325.157 -464.313 206.758 -107.641 207.729 653.673 PRESSAVG: 1500 -53.4344 -37.0417 -38.3908 -37.0417 -102.5 -21.814 -38.3908 -21.814 9.63404 GPRESSAVG: 1500 -52.8115 -35.7905 -36.4892 -39.7641 -102 -20.0801 -39.5209 -21.9678 8.95114 TIMING: 1500 CPU: 13.3949, 0.00859417/step Wall: 13.3949, 0.00859417/step, 0.235146 hours remaining, 3664.093750 MB of memory in use. ENERGY: 1500 1841.4378 10471.0589 6879.9515 84.4656 -67958.3445 -578.9095 0.0000 0.0000 22030.0767 -27230.2634 311.3706 -49260.3401 -27092.7786 311.4213 -40.5451 -13.7283 311799.0892 -48.7669 -48.6202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.8819 LDB: ============== END OF LOAD BALANCING =============== 16.8821 LDB: =============== DONE WITH MIGRATION ================ 16.8839 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.2218 LDB: Largest compute 155 load 0.037821 is 12.8% of average load 0.296297 LDB: Average compute 0.010149 is 3.4% of average load 0.296297 LDB: TIME 17.2248 LOAD: AVG 0.296297 MAX 0.324634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3664.09 MB LDB: TIME 17.2262 LOAD: AVG 0.296297 MAX 0.324634 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3664.09 MB LDB: TIME 17.231 LOAD: AVG 0.296297 MAX 0.312426 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3664.09 MB LDB: ============== END OF LOAD BALANCING =============== 17.2329 LDB: =============== DONE WITH MIGRATION ================ 17.2357 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, 3688.094 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, 3688.094 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -770.847 -341.201 -120.721 -341.201 308.305 196.875 -120.721 196.875 424.087 GPRESSURE: 2000 -608.472 -356.411 -107.626 -413.123 188.192 188.803 -221.582 190.469 367.701 PRESSAVG: 2000 -112.716 -15.8457 -13.8592 -15.8457 -156.271 59.1326 -13.8592 59.1326 -12.8837 GPRESSAVG: 2000 -113.927 -18.28 -11.8353 -14.1016 -155.676 60.1202 -16.7006 59.5972 -12.3886 TIMING: 2000 CPU: 17.6743, 0.00855869/step Wall: 17.6743, 0.00855869/step, 0.232987 hours remaining, 3688.093750 MB of memory in use. ENERGY: 2000 1835.8170 10439.0359 6885.3761 81.3959 -67704.9093 -721.9440 0.0000 0.0000 21911.9029 -27273.3256 309.7003 -49185.2285 -27208.4366 310.7516 -12.8184 -17.5266 311673.4309 -93.9569 -93.9971 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 0.003 seconds, 3700.094 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.006 seconds, 3700.094 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -364.204 -94.5544 421.123 -94.5544 -568.06 -77.0302 421.123 -77.0302 -1134.34 GPRESSURE: 2500 -337.781 -89.0164 501.292 -188.572 -547.556 101.713 284.659 -16.4354 -1036.52 PRESSAVG: 2500 -73.7104 -49.37 13.1844 -49.37 -164.608 37.81 13.1844 37.81 1.56456 GPRESSAVG: 2500 -73.3692 -50.1174 10.9614 -50.7596 -167.522 36.4527 14.9726 34.2821 2.44118 TIMING: 2500 CPU: 21.9464, 0.00854414/step Wall: 21.9464, 0.00854414/step, 0.231404 hours remaining, 3700.093750 MB of memory in use. ENERGY: 2500 1905.2779 10337.1824 6869.8860 83.1216 -67963.0829 -602.1625 0.0000 0.0000 22027.0319 -27342.7456 311.3276 -49369.7775 -27155.3904 309.9200 -688.8670 -640.6197 313032.2271 -78.9178 -79.4832 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 0.011 seconds, 3712.094 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 -387.934 297.422 -231.22 297.422 93.8873 137.079 -231.22 137.079 611.806 GPRESSURE: 3000 -284.225 355.717 -125.331 228.593 102.567 146.992 -55.7585 135.47 600.197 PRESSAVG: 3000 -118.658 -55.8322 19.7032 -55.8322 -254.167 -16.727 19.7032 -16.727 -0.955184 GPRESSAVG: 3000 -117.327 -54.7765 20.1417 -55.3854 -254.583 -17.2318 18.6834 -17.2964 -2.64617 TIMING: 3000 CPU: 26.2538, 0.00861483/step Wall: 26.2538, 0.00861483/step, 0.232122 hours remaining, 3712.093750 MB of memory in use. ENERGY: 3000 1852.9882 10370.8364 6883.8608 78.7828 -67982.0382 -461.6105 0.0000 0.0000 21903.1323 -27354.0483 309.5764 -49257.1807 -27125.2836 309.3970 105.9197 139.5129 312318.8741 -124.5935 -124.8518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.6276 LDB: ============== END OF LOAD BALANCING =============== 30.6278 LDB: =============== DONE WITH MIGRATION ================ 30.6287 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.9786 LDB: Largest compute 1766 load 0.038108 is 12.8% of average load 0.297294 LDB: Average compute 0.010166 is 3.4% of average load 0.297294 LDB: TIME 30.981 LOAD: AVG 0.297294 MAX 0.332856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.09 MB LDB: TIME 30.9835 LOAD: AVG 0.297294 MAX 0.332856 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3712.09 MB LDB: TIME 30.9883 LOAD: AVG 0.297294 MAX 0.313442 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3712.09 MB LDB: ============== END OF LOAD BALANCING =============== 30.9904 LDB: =============== DONE WITH MIGRATION ================ 30.9926 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.004 seconds, 3718.227 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 126.7 -293.093 -370.019 -293.093 211.694 -490.935 -370.019 -490.935 -543.491 GPRESSURE: 3500 36.3702 -286.911 -407.753 -143.57 236.628 -392.254 -216.112 -179.793 -465.26 PRESSAVG: 3500 -13.4863 -64.515 -37.1811 -64.515 -56.9634 36.0085 -37.1811 36.0085 -1.27312 GPRESSAVG: 3500 -13.7361 -62.2329 -36.2436 -62.1302 -56.345 36.4936 -38.9236 35.803 -0.0473995 TIMING: 3500 CPU: 30.5751, 0.00864268/step Wall: 30.5751, 0.00864268/step, 0.231672 hours remaining, 3718.226562 MB of memory in use. ENERGY: 3500 1806.4035 10301.6263 6852.2179 90.1837 -67786.3867 -518.1992 0.0000 0.0000 22050.2096 -27203.9449 311.6552 -49254.1545 -26937.9026 309.7619 -68.3659 -64.0875 311950.8059 -23.9076 -23.3762 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, 3724.227 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 149.228 435.951 -172.377 435.951 148.919 -0.111026 -172.377 -0.111026 -161.931 GPRESSURE: 4000 260.784 363.992 -23.443 297.829 24.0402 -123.84 -84.6799 -96.7588 -126.143 PRESSAVG: 4000 -126.177 -47.3133 -63.9614 -47.3133 -52.7491 42.0269 -63.9614 42.0269 3.236 GPRESSAVG: 4000 -125.68 -45.7541 -64.2397 -47.0744 -51.5695 42.8355 -64.4654 41.9796 3.78571 TIMING: 4000 CPU: 34.8245, 0.00849872/step Wall: 34.8245, 0.00849872/step, 0.226632 hours remaining, 3724.226562 MB of memory in use. ENERGY: 4000 1916.9180 10382.3656 6868.8063 82.4926 -68000.7071 -405.7384 0.0000 0.0000 21842.0272 -27313.8359 308.7127 -49155.8631 -27245.6215 310.3522 45.4052 52.8936 313272.9290 -58.5634 -57.8213 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, 3742.227 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 167.445 363 380.145 363 -223.56 -260.799 380.145 -260.799 325.645 GPRESSURE: 4500 127.709 114.441 228.732 215.481 -84.0547 -179.163 199.978 -163.235 322.206 PRESSAVG: 4500 -33.8515 -1.7125 -17.8499 -1.7125 -60.7016 88.0266 -17.8499 88.0266 0.151985 GPRESSAVG: 4500 -37.6852 0.743057 -19.6837 0.484771 -56.8598 87.8543 -16.4022 88.5356 2.06126 TIMING: 4500 CPU: 39.0646, 0.00848016/step Wall: 39.0646, 0.00848016/step, 0.22496 hours remaining, 3742.226562 MB of memory in use. ENERGY: 4500 1843.9290 10300.4985 6874.0741 77.4906 -67829.5348 -514.8092 0.0000 0.0000 22081.2085 -27167.1432 312.0933 -49248.3517 -26970.2120 310.3993 89.8432 121.9536 312283.6105 -31.4670 -30.8279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.2394 LDB: ============== END OF LOAD BALANCING =============== 44.2395 LDB: =============== DONE WITH MIGRATION ================ 44.2405 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.5826 LDB: Largest compute 3011 load 0.037114 is 12.4% of average load 0.298871 LDB: Average compute 0.010184 is 3.4% of average load 0.298871 LDB: TIME 44.5856 LOAD: AVG 0.298871 MAX 0.328193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.23 MB LDB: TIME 44.5878 LOAD: AVG 0.298871 MAX 0.328193 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3742.23 MB LDB: TIME 44.5936 LOAD: AVG 0.298871 MAX 0.315337 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.23 MB LDB: ============== END OF LOAD BALANCING =============== 44.5958 LDB: =============== DONE WITH MIGRATION ================ 44.5975 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 0.003 seconds, 3748.227 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 5.75078 -396.504 -782.319 -396.504 -671.214 288.505 -782.319 288.505 560.109 GPRESSURE: 5000 -148.84 -397.982 -620.127 -380.536 -573.863 82.2085 -771.255 405.849 624.957 PRESSAVG: 5000 18.7977 -9.78504 -16.3796 -9.78504 -155.659 16.2197 -16.3796 16.2197 -2.21957 GPRESSAVG: 5000 17.6661 -9.65909 -14.4459 -9.19739 -154.894 15.5585 -16.9124 16.5131 -3.87515 TIMING: 5000 CPU: 43.3576, 0.00858604/step Wall: 43.3576, 0.00858604/step, 0.226576 hours remaining, 3748.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 1812.9919 10396.5602 6906.1113 76.5572 -67838.9758 -737.1279 0.0000 0.0000 21963.8699 -27420.0133 310.4348 -49383.8832 -27197.5306 310.3846 -35.1182 -32.5820 311350.1759 -46.3603 -47.0344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -487.38 420.226 -140.604 420.226 -164.718 14.3527 -140.604 14.3527 48.3492 GPRESSURE: 5500 -586.795 522.913 -313.615 366.252 -34.8291 24.6736 -162.787 49.574 6.13135 PRESSAVG: 5500 -88.5212 -29.3993 -27.9488 -29.3993 -213.832 27.719 -27.9488 27.719 5.54202 GPRESSAVG: 5500 -91.188 -30.6745 -27.6672 -30.7456 -213.398 28.5629 -27.1201 27.6836 5.5388 TIMING: 5500 CPU: 47.6082, 0.00850131/step Wall: 47.6082, 0.00850131/step, 0.223159 hours remaining, 3748.226562 MB of memory in use. ENERGY: 5500 1936.4704 10499.6920 6880.4278 74.9792 -67740.0839 -764.0563 0.0000 0.0000 21934.0806 -27178.4901 310.0138 -49112.5707 -27056.2718 310.4963 -201.2495 -205.1644 311236.2554 -98.9370 -99.6825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 515.988 -125.876 -114.049 -125.876 580.457 -36.4727 -114.049 -36.4727 1178.15 GPRESSURE: 6000 457.395 -96.4901 -165.273 -109.927 515.358 169.979 -159.095 -210.94 1292.25 PRESSAVG: 6000 45.1155 -68.1423 -21.7847 -68.1423 -43.4089 17.6297 -21.7847 17.6297 13.0478 GPRESSAVG: 6000 44.676 -67.5988 -22.6182 -65.4226 -42.0722 17.3085 -21.0382 21.1975 13.0428 TIMING: 6000 CPU: 51.8686, 0.00852073/step Wall: 51.8686, 0.00852073/step, 0.222486 hours remaining, 3748.226562 MB of memory in use. ENERGY: 6000 1868.2126 10295.5737 6922.5426 84.4564 -68059.1968 -519.8242 0.0000 0.0000 21610.0627 -27798.1730 305.4342 -49408.2357 -27785.1141 310.1354 758.1993 755.0001 309695.4780 4.9181 5.2155 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 138.067 -52.5214 46.9865 -52.5214 -391.088 126.259 46.9865 126.259 -477.721 GPRESSURE: 6500 -54.5478 -146.154 68.8069 -238.194 -267.544 138.028 56.6138 322.502 -368.472 PRESSAVG: 6500 22.8363 -101.137 -12.5098 -101.137 -81.7283 0.0543585 -12.5098 0.0543585 -3.22774 GPRESSAVG: 6500 24.3856 -100.043 -10.8173 -104.162 -81.2459 -1.80985 -11.3298 -0.192765 -5.93018 TIMING: 6500 CPU: 56.1563, 0.00857551/step Wall: 56.1563, 0.00857551/step, 0.222725 hours remaining, 3748.226562 MB of memory in use. ENERGY: 6500 1914.8576 10396.2275 6854.1076 75.6445 -67637.5172 -904.4884 0.0000 0.0000 22002.0979 -27299.0704 310.9752 -49301.1682 -27091.1279 309.6866 -243.5806 -230.1878 310518.3713 -20.7066 -20.9302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 57.9416 LDB: ============== END OF LOAD BALANCING =============== 57.9417 LDB: =============== DONE WITH MIGRATION ================ 57.9435 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.2856 LDB: Largest compute 3011 load 0.037427 is 12.5% of average load 0.299423 LDB: Average compute 0.010247 is 3.4% of average load 0.299423 LDB: TIME 58.2887 LOAD: AVG 0.299423 MAX 0.331903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.23 MB LDB: TIME 58.2903 LOAD: AVG 0.299423 MAX 0.331903 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3748.23 MB LDB: TIME 58.2948 LOAD: AVG 0.299423 MAX 0.315625 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3748.23 MB LDB: ============== END OF LOAD BALANCING =============== 58.2969 LDB: =============== DONE WITH MIGRATION ================ 58.2995 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 92.0756 91.4312 202.849 91.4312 -31.4402 -33.6635 202.849 -33.6635 -345.913 GPRESSURE: 7000 -70.1297 112.018 298.245 276.568 -81.2581 22.8165 -26.0913 -8.44487 -59.7916 PRESSAVG: 7000 35.8099 -27.9977 -23.008 -27.9977 -127.033 40.777 -23.008 40.777 8.46763 GPRESSAVG: 7000 34.3266 -27.2853 -23.7048 -26.6146 -126.792 41.1507 -23.2801 40.0752 10.0133 TIMING: 7000 CPU: 60.4617, 0.00861075/step Wall: 60.4617, 0.00861074/step, 0.222444 hours remaining, 3748.226562 MB of memory in use. ENERGY: 7000 1895.5966 10237.3580 6929.1020 100.6517 -67532.6875 -722.0081 0.0000 0.0000 21821.3773 -27270.6101 308.4209 -49091.9874 -27133.8503 310.3707 -95.0927 -70.3932 311278.8797 -27.5852 -27.4839 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 -256.096 72.6253 -268.974 72.6253 404.975 30.3449 -268.974 30.3449 921.481 GPRESSURE: 7500 -120.596 -64.1073 -190.239 79.5391 423.84 90.4062 -308.632 38.1965 822.612 PRESSAVG: 7500 -52.5354 37.8392 20.2303 37.8392 -155.588 41.449 20.2303 41.449 16.9097 GPRESSAVG: 7500 -51.7768 37.1867 19.2801 38.4694 -155.028 43.2596 20.1544 39.7197 17.1068 TIMING: 7500 CPU: 64.7347, 0.00854593/step Wall: 64.7347, 0.00854594/step, 0.219583 hours remaining, 3754.226562 MB of memory in use. ENERGY: 7500 1848.4132 10344.0500 6889.5640 80.2555 -67736.2811 -628.0611 0.0000 0.0000 21962.8183 -27239.2412 310.4200 -49202.0596 -26996.7710 309.3162 356.7867 375.2855 311746.2232 -63.7379 -63.2326 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 -154.645 330.935 7.81554 330.935 -80.0184 31.1604 7.81554 31.1604 348.822 GPRESSURE: 8000 -302.426 216.794 27.7007 464.689 5.79242 -67.3528 135.539 11.1194 396.163 PRESSAVG: 8000 -74.1715 8.05198 -11.3461 8.05198 34.1052 4.11781 -11.3461 4.11781 -19.9786 GPRESSAVG: 8000 -76.0698 7.82035 -7.93018 7.7424 33.6164 5.38209 -13.0944 6.49269 -16.8917 TIMING: 8000 CPU: 68.9997, 0.00852994/step Wall: 68.9997, 0.00852994/step, 0.217987 hours remaining, 3754.226562 MB of memory in use. ENERGY: 8000 1855.6229 10493.4458 6895.6705 91.5538 -67907.5468 -430.7403 0.0000 0.0000 21909.9068 -27092.0874 309.6721 -49001.9942 -26943.4001 310.4885 38.0528 33.1765 312251.6047 -20.0150 -19.7817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.6447 LDB: ============== END OF LOAD BALANCING =============== 71.6449 LDB: =============== DONE WITH MIGRATION ================ 71.6459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71.9924 LDB: Largest compute 3011 load 0.039286 is 13.2% of average load 0.298373 LDB: Average compute 0.010180 is 3.4% of average load 0.298373 LDB: TIME 71.9956 LOAD: AVG 0.298373 MAX 0.330902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.23 MB LDB: TIME 71.9972 LOAD: AVG 0.298373 MAX 0.330902 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3754.23 MB LDB: TIME 72.001 LOAD: AVG 0.298373 MAX 0.314775 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3754.23 MB LDB: ============== END OF LOAD BALANCING =============== 72.0035 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72.0061 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 -498.422 -149.309 -214.69 -149.309 -691.203 327.824 -214.69 327.824 -73.4137 GPRESSURE: 8500 -498.312 -116.912 -266.832 -397.702 -660.325 335.439 -124.69 252.344 -38.5107 PRESSAVG: 8500 -151.142 15.4031 12.4929 15.4031 -56.9693 81.5634 12.4929 81.5634 -12.1612 GPRESSAVG: 8500 -150.48 13.3094 13.7988 13.916 -57.7002 82.0025 11.8855 79.9495 -12.2323 TIMING: 8500 CPU: 73.2674, 0.00853545/step Wall: 73.2674, 0.00853545/step, 0.216943 hours remaining, 3760.226562 MB of memory in use. ENERGY: 8500 1866.9668 10444.5139 6856.1469 76.9511 -67521.6089 -738.3971 0.0000 0.0000 22113.1743 -26902.2530 312.5451 -49015.4273 -26746.1173 311.7433 -421.0128 -399.0491 313022.4291 -73.4243 -73.4707 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 -279.782 151.13 -31.015 151.13 -640.895 127.824 -31.015 127.824 -697.872 GPRESSURE: 9000 -421.793 6.0029 -191.087 69.0177 -604.748 173.476 -133.139 67.9358 -540.263 PRESSAVG: 9000 -91.9013 6.92027 -30.5093 6.92027 -76.3142 74.6927 -30.5093 74.6927 3.35129 GPRESSAVG: 9000 -92.1019 7.06502 -29.9714 7.63036 -76.4053 74.538 -28.8055 74.3595 4.70729 TIMING: 9000 CPU: 77.5239, 0.00851299/step Wall: 77.5239, 0.00851299/step, 0.21519 hours remaining, 3760.226562 MB of memory in use. ENERGY: 9000 1892.5820 10422.3822 6888.4162 80.7926 -67526.7685 -629.9913 0.0000 0.0000 21877.9098 -26994.6770 309.2199 -48872.5868 -26896.9805 311.8852 -539.5162 -522.2681 312383.2468 -54.9547 -54.6000 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 -46.8291 -140.229 -30.4193 -140.229 -48.2478 85.7735 -30.4193 85.7735 -193.944 GPRESSURE: 9500 100.596 90.6595 -70.4808 -362.614 -263.886 260.293 177.767 -62.9384 -104.769 PRESSAVG: 9500 -51.4594 -22.6474 -7.92927 -22.6474 -107.894 62.0819 -7.92927 62.0819 -1.46375 GPRESSAVG: 9500 -51.4289 -23.7584 -8.54743 -23.9594 -105.628 62.2097 -5.56008 63.0872 -1.69587 TIMING: 9500 CPU: 81.79, 0.00853227/step Wall: 81.79, 0.00853227/step, 0.214492 hours remaining, 3766.226562 MB of memory in use. ENERGY: 9500 1870.1196 10300.7407 6899.5306 88.1198 -67862.4449 -661.5086 0.0000 0.0000 22041.7821 -27323.6606 311.5360 -49365.4427 -27110.0559 310.4966 -96.3402 -89.3532 311380.3123 -53.6058 -52.9174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 85.2692 LDB: ============== END OF LOAD BALANCING =============== 85.2694 LDB: =============== DONE WITH MIGRATION ================ 85.2704 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.6143 LDB: Largest compute 1642 load 0.039315 is 13.1% of average load 0.299383 LDB: Average compute 0.010226 is 3.4% of average load 0.299383 LDB: TIME 85.6174 LOAD: AVG 0.299383 MAX 0.324949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.23 MB LDB: TIME 85.6196 LOAD: AVG 0.299383 MAX 0.324949 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3766.23 MB LDB: TIME 85.6226 LOAD: AVG 0.299383 MAX 0.31587 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3766.23 MB LDB: ============== END OF LOAD BALANCING =============== 85.6252 LDB: =============== DONE WITH MIGRATION ================ 85.628 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 -293.33 -290.689 49.1731 -290.689 -74.5462 94.9483 49.1731 94.9483 71.1677 GPRESSURE: 10000 -306.672 -22.6387 -48.3831 -250.675 -69.7326 195.727 68.2999 -21.8539 33.1375 PRESSAVG: 10000 -49.859 34.3953 -40.7729 34.3953 -31.5895 25.6358 -40.7729 25.6358 -2.68519 GPRESSAVG: 10000 -50.2012 34.6801 -41.2959 33.7142 -31.6268 27.7428 -43.3421 25.9242 -2.56353 TIMING: 10000 CPU: 86.0741, 0.00856825/step Wall: 86.0741, 0.00856825/step, 0.214206 hours remaining, 3766.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 1827.2412 10333.1943 6885.9457 96.4640 -67859.2675 -634.1476 0.0000 0.0000 21783.0962 -27567.4739 307.8798 -49350.5700 -27436.7321 309.0224 -98.9028 -114.4225 311265.1061 -28.0445 -28.1305 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 336.683 -105.639 -460.689 -105.639 -399.37 -275.079 -460.689 -275.079 -13.3315 GPRESSURE: 10500 112.017 104.352 -369.842 -166.416 -247.335 -263.327 -517.784 -251.529 185.623 PRESSAVG: 10500 -20.5336 0.805209 23.1822 0.805209 -28.1323 55.8706 23.1822 55.8706 -2.63197 GPRESSAVG: 10500 -20.0676 0.740295 22.5439 -1.65442 -29.7022 55.4888 23.185 53.4799 -1.46529 TIMING: 10500 CPU: 90.3228, 0.00849728/step Wall: 90.3228, 0.00849728/step, 0.211252 hours remaining, 3778.226562 MB of memory in use. ENERGY: 10500 1859.3465 10449.9102 6884.2199 74.9211 -67785.5740 -669.4920 0.0000 0.0000 21937.1612 -27249.5071 310.0573 -49186.6683 -27041.7953 309.4917 -25.3393 16.7684 311328.8429 -17.0993 -17.0784 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 -236.615 144.383 -34.1762 144.383 -546.991 -109.599 -34.1762 -109.599 -948.503 GPRESSURE: 11000 -284.126 -24.5427 -195.077 135.276 -279.026 -20.9393 -40.4943 -263.032 -1087.55 PRESSAVG: 11000 -57.6531 -40.9631 -20.9393 -40.9631 -117.536 38.2508 -20.9393 38.2508 -2.30054 GPRESSAVG: 11000 -57.3819 -42.4524 -20.8407 -40.938 -116.773 40.2283 -19.0924 38.6891 -2.78983 TIMING: 11000 CPU: 94.6022, 0.00855881/step Wall: 94.6022, 0.00855881/step, 0.211593 hours remaining, 3790.226562 MB of memory in use. ENERGY: 11000 1862.6139 10456.6826 6857.6642 81.4874 -67427.3220 -859.5483 0.0000 0.0000 21991.9497 -27036.4726 310.8317 -49028.4222 -26846.4307 310.8703 -577.3699 -550.2337 312305.0753 -59.1633 -58.9817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 98.959 LDB: ============== END OF LOAD BALANCING =============== 98.9592 LDB: =============== DONE WITH MIGRATION ================ 98.9602 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.3023 LDB: Largest compute 130 load 0.040345 is 13.5% of average load 0.298918 LDB: Average compute 0.010224 is 3.4% of average load 0.298918 LDB: TIME 99.3055 LOAD: AVG 0.298918 MAX 0.325994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.23 MB LDB: TIME 99.308 LOAD: AVG 0.298918 MAX 0.325994 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3790.23 MB LDB: TIME 99.3121 LOAD: AVG 0.298918 MAX 0.315256 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3790.23 MB LDB: ============== END OF LOAD BALANCING =============== 99.3142 LDB: =============== DONE WITH MIGRATION ================ 99.3165 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 -241.042 44.9994 211.407 44.9994 -361.919 148.082 211.407 148.082 1270.38 GPRESSURE: 11500 -294.283 -45.553 69.748 -6.31137 -336.394 144.435 187.183 159.325 1328.49 PRESSAVG: 11500 7.0512 -97.2415 47.5957 -97.2415 39.4481 -4.22962 47.5957 -4.22962 7.70551 GPRESSAVG: 11500 7.81233 -96.8936 47.2108 -96.1191 39.2729 -4.56118 48.1989 -2.01991 9.89868 TIMING: 11500 CPU: 98.9117, 0.00861899/step Wall: 98.9117, 0.008619/step, 0.211884 hours remaining, 3796.226562 MB of memory in use. ENERGY: 11500 1929.0870 10349.1978 6871.3720 71.9987 -67459.9184 -598.5157 0.0000 0.0000 21923.8253 -26912.9533 309.8689 -48836.7786 -26766.1685 312.2948 222.4734 232.6029 312186.2478 18.0683 18.9946 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 -79.9173 -295.777 -217.8 -295.777 67.1282 110.307 -217.8 110.307 169.236 GPRESSURE: 12000 -226.756 -312.171 -168.038 -317.264 324.291 66.343 35.9521 27.3601 52.3466 PRESSAVG: 12000 20.657 -23.8777 -42.4751 -23.8777 -19.48 11.7711 -42.4751 11.7711 22.1122 GPRESSAVG: 12000 18.5255 -24.1073 -41.318 -24.2657 -17.6468 13.2407 -41.4214 9.96232 23.1832 TIMING: 12000 CPU: 103.181, 0.00853803/step Wall: 103.181, 0.00853803/step, 0.208707 hours remaining, 3796.226562 MB of memory in use. ENERGY: 12000 1842.8860 10457.6562 6844.3324 82.5784 -67870.8688 -524.0643 0.0000 0.0000 21894.4233 -27273.0568 309.4533 -49167.4801 -27118.3138 312.0733 52.1489 49.9604 311928.5517 7.7631 8.0206 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 -52.9634 204.536 -245.542 204.536 -402.821 176.406 -245.542 176.406 -477.819 GPRESSURE: 12500 -220.411 164.225 -254.273 110.719 -362.52 244.288 17.4369 -6.80556 -338.442 PRESSAVG: 12500 -69.7357 -28.9916 -21.2296 -28.9916 -170.219 -3.47637 -21.2296 -3.47637 7.8279 GPRESSAVG: 12500 -69.6866 -29.5342 -21.7363 -26.3705 -171.59 -3.07772 -18.7207 -3.47042 6.62251 TIMING: 12500 CPU: 107.424, 0.00848715/step Wall: 107.424, 0.00848715/step, 0.206285 hours remaining, 3796.226562 MB of memory in use. ENERGY: 12500 1825.4956 10369.0153 6889.6849 76.3931 -67425.8524 -954.3484 0.0000 0.0000 21757.4002 -27462.2117 307.5166 -49219.6119 -27387.9676 311.3334 -311.2010 -307.1243 312075.1567 -77.3758 -78.2179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 112.597 LDB: ============== END OF LOAD BALANCING =============== 112.597 LDB: =============== DONE WITH MIGRATION ================ 112.598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.942 LDB: Largest compute 2945 load 0.040033 is 13.4% of average load 0.299388 LDB: Average compute 0.010230 is 3.4% of average load 0.299388 LDB: TIME 112.945 LOAD: AVG 0.299388 MAX 0.325202 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.23 MB LDB: TIME 112.946 LOAD: AVG 0.299388 MAX 0.325202 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3796.23 MB LDB: TIME 112.952 LOAD: AVG 0.299388 MAX 0.315881 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3796.23 MB LDB: ============== END OF LOAD BALANCING =============== 112.954 LDB: =============== DONE WITH MIGRATION ================ 112.957 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 198.253 234.902 -192.103 234.902 455.855 8.57968 -192.103 8.57968 68.2203 GPRESSURE: 13000 219.173 348.565 -230.716 433.486 471.825 -62.8982 -303.442 -23.4227 80.777 PRESSAVG: 13000 -26.5717 64.3368 -73.1344 64.3368 -17.8907 23.178 -73.1344 23.178 2.39443 GPRESSAVG: 13000 -25.149 64.678 -74.1328 62.8098 -17.8875 23.9805 -75.911 23.6345 1.73798 TIMING: 13000 CPU: 111.7, 0.00855179/step Wall: 111.7, 0.00855179/step, 0.206668 hours remaining, 3796.226562 MB of memory in use. ENERGY: 13000 1875.4445 10281.8379 6899.6384 81.6148 -67804.6742 -563.8155 0.0000 0.0000 21746.9146 -27483.0396 307.3684 -49229.9541 -27289.6414 309.1605 240.7760 257.2582 311181.3938 -14.0226 -13.7662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 606.689 510.477 124.015 510.477 -84.7052 -228.518 124.015 -228.518 838.359 GPRESSURE: 13500 477.021 506.849 177.197 467.173 11.5769 -222.259 153.254 -176.307 856.993 PRESSAVG: 13500 107.509 59.8287 -65.5275 59.8287 102.653 5.55733 -65.5275 5.55733 -7.53295 GPRESSAVG: 13500 106.433 59.9281 -63.537 61.5226 103.239 5.04437 -67.6979 7.98551 -7.39129 TIMING: 13500 CPU: 115.962, 0.00852361/step Wall: 115.962, 0.00852361/step, 0.204804 hours remaining, 3802.226562 MB of memory in use. ENERGY: 13500 1843.2676 10350.0071 6848.8783 94.0011 -67895.1338 -505.2161 0.0000 0.0000 21929.5712 -27334.6244 309.9501 -49264.1957 -27137.0488 308.6685 453.4478 448.5303 312032.5600 67.5432 67.4268 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 231.011 230.185 -100.839 230.185 14.642 205.14 -100.839 205.14 9.8944 GPRESSURE: 14000 247.963 123.806 -7.61118 211.057 -103.373 186.206 151.59 234.173 106.051 PRESSAVG: 14000 62.1577 24.7592 21.2483 24.7592 12.5114 12.2336 21.2483 12.2336 18.1603 GPRESSAVG: 14000 63.7199 25.5481 21.9061 26.7098 13.5027 9.10702 22.0944 12.7035 17.4444 TIMING: 14000 CPU: 120.242, 0.00856051/step Wall: 120.242, 0.00856051/step, 0.204501 hours remaining, 3802.226562 MB of memory in use. ENERGY: 14000 1825.8304 10308.9966 6891.3970 80.3873 -68006.7235 -497.3153 0.0000 0.0000 21596.0235 -27801.4041 305.2357 -49397.4276 -27804.2976 310.5164 85.1824 83.5470 310722.5357 30.9431 31.5557 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 2.54139 101.436 -231.357 101.436 -35.7847 -233.613 -231.357 -233.613 568.099 GPRESSURE: 14500 7.91684 0.835631 -244.364 67.8231 41.6193 -373.758 -161.729 -229.373 604.683 PRESSAVG: 14500 95.7916 46.0573 -40.2747 46.0573 -93.5632 -26.6313 -40.2747 -26.6313 -9.35972 GPRESSAVG: 14500 94.509 43.8578 -42.2105 46.3986 -93.5377 -28.3947 -37.5273 -26.9089 -9.15578 TIMING: 14500 CPU: 124.533, 0.00858071/step Wall: 124.533, 0.00858071/step, 0.203792 hours remaining, 3802.226562 MB of memory in use. ENERGY: 14500 1814.3341 10204.6995 6887.1854 71.5960 -68206.1222 -476.6350 0.0000 0.0000 22046.5836 -27658.3586 311.6039 -49704.9421 -27462.3108 308.0510 178.2852 218.0731 309729.3610 -2.3771 -2.7282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 126.316 LDB: ============== END OF LOAD BALANCING =============== 126.316 LDB: =============== DONE WITH MIGRATION ================ 126.317 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.658 LDB: Largest compute 151 load 0.039044 is 13.0% of average load 0.299423 LDB: Average compute 0.010267 is 3.4% of average load 0.299423 LDB: TIME 126.661 LOAD: AVG 0.299423 MAX 0.331614 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.23 MB LDB: TIME 126.662 LOAD: AVG 0.299423 MAX 0.331614 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3802.23 MB LDB: TIME 126.665 LOAD: AVG 0.299423 MAX 0.315848 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3802.23 MB LDB: ============== END OF LOAD BALANCING =============== 126.668 LDB: =============== DONE WITH MIGRATION ================ 126.669 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 35.8986 115.474 293.523 115.474 560.758 223.345 293.523 223.345 130.176 GPRESSURE: 15000 133.196 120.891 431.242 85.056 493.854 90.8708 425.895 25.2647 170.858 PRESSAVG: 15000 -39.1056 26.6899 -40.9504 26.6899 -18.7441 2.86251 -40.9504 2.86251 6.8199 GPRESSAVG: 15000 -40.284 27.373 -41.5537 26.0121 -18.6896 2.92524 -41.4513 1.93658 6.62208 TIMING: 15000 CPU: 128.818, 0.00857036/step Wall: 128.818, 0.00857036/step, 0.202356 hours remaining, 3802.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1856.5109 10272.3010 6919.8652 75.2151 -67980.6704 -523.9426 0.0000 0.0000 21933.1217 -27447.5992 310.0002 -49380.7209 -27271.1638 308.4785 242.2777 265.9695 310804.4975 -17.0099 -17.4505 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 -52.6363 -447.228 -80.5151 -447.228 -37.9772 -43.7405 -80.5151 -43.7405 261.808 GPRESSURE: 15500 106.135 -244.683 -68.6093 -231.145 -111.541 23.6624 92.2071 -8.14868 288.376 PRESSAVG: 15500 31.8705 -46.4086 52.3604 -46.4086 8.4725 -7.04926 52.3604 -7.04926 5.50723 GPRESSAVG: 15500 32.0848 -45.6595 50.624 -44.8022 9.16019 -7.1459 51.1981 -5.52412 4.28415 TIMING: 15500 CPU: 133.078, 0.00852108/step Wall: 133.078, 0.00852108/step, 0.200009 hours remaining, 3808.226562 MB of memory in use. ENERGY: 15500 1847.8907 10481.8688 6877.3172 91.3597 -67881.6882 -522.8532 0.0000 0.0000 22043.1233 -27062.9819 311.5550 -49106.1051 -26825.7124 310.1245 57.0648 94.3232 311410.1279 15.2834 15.1764 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 -119.585 -149.691 -227.449 -149.691 252.004 232.095 -227.449 232.095 418.166 GPRESSURE: 16000 -177.759 -244.913 -90.3058 121.795 321.985 64.7033 -221.453 111.807 454.705 PRESSAVG: 16000 60.8343 -81.6167 -26.6799 -81.6167 42.8126 53.575 -26.6799 53.575 5.30206 GPRESSAVG: 16000 60.8926 -81.1734 -27.0058 -81.2442 41.489 53.6748 -27.0903 53.2658 5.67392 TIMING: 16000 CPU: 137.33, 0.00850364/step Wall: 137.33, 0.00850364/step, 0.198418 hours remaining, 3808.226562 MB of memory in use. ENERGY: 16000 1774.6918 10453.2363 6897.9332 77.4002 -67714.7073 -643.9265 0.0000 0.0000 21730.1945 -27425.1778 307.1321 -49155.3723 -27316.8651 311.2478 183.5285 199.6438 311665.5965 36.3163 36.0185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 139.964 LDB: ============== END OF LOAD BALANCING =============== 139.964 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 139.966 LDB: ============= START OF LOAD BALANCING ============== 140.308 LDB: Largest compute 784 load 0.037806 is 12.7% of average load 0.297929 LDB: Average compute 0.010231 is 3.4% of average load 0.297929 LDB: TIME 140.312 LOAD: AVG 0.297929 MAX 0.328377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.23 MB LDB: TIME 140.313 LOAD: AVG 0.297929 MAX 0.328377 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3808.23 MB LDB: TIME 140.318 LOAD: AVG 0.297929 MAX 0.314289 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3808.23 MB LDB: ============== END OF LOAD BALANCING =============== 140.321 LDB: =============== DONE WITH MIGRATION ================ 140.323 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 159.255 -486.491 -23.1601 -486.491 214.722 -214.31 -23.1601 -214.31 86.009 GPRESSURE: 16500 242.847 -241.887 -174.469 -557.353 108.58 -72.1635 -106.937 -243.936 76.4899 PRESSAVG: 16500 47.1755 19.0698 -29.2215 19.0698 28.6689 -13.0999 -29.2215 -13.0999 3.63629 GPRESSAVG: 16500 46.9466 22.2455 -28.5045 18.8384 29.6364 -13.0344 -30.2301 -13.2776 3.80583 TIMING: 16500 CPU: 141.59, 0.00851881/step Wall: 141.59, 0.00851881/step, 0.197589 hours remaining, 3820.226562 MB of memory in use. ENERGY: 16500 1854.1714 10371.8189 6862.3386 88.7919 -67940.3944 -661.4191 0.0000 0.0000 21825.9273 -27598.7655 308.4852 -49424.6927 -27473.0321 310.0895 153.3287 142.6389 311627.8282 26.4936 26.7963 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 -247.263 -74.3424 -128.676 -74.3424 87.8073 -90.0866 -128.676 -90.0866 23.1455 GPRESSURE: 17000 -208.86 -153.487 -278.423 -10.3545 71.5215 -97.0971 101.697 41.5823 95.1224 PRESSAVG: 17000 -37.9284 -36.2199 -25.7249 -36.2199 -81.0974 27.6991 -25.7249 27.6991 -4.86161 GPRESSAVG: 17000 -37.286 -36.443 -26.4234 -35.3391 -81.5549 26.6728 -25.5754 28.5334 -7.10279 TIMING: 17000 CPU: 145.85, 0.00852149/step Wall: 145.85, 0.00852149/step, 0.196468 hours remaining, 3820.226562 MB of memory in use. ENERGY: 17000 1863.3117 10317.4896 6909.7419 86.9647 -67667.2943 -720.6406 0.0000 0.0000 21902.8731 -27307.5538 309.5727 -49210.4270 -27111.7256 308.5968 -45.4367 -14.0720 310248.7044 -41.2958 -41.9812 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 -254.515 -61.115 112.677 -61.115 548.934 -255.992 112.677 -255.992 835.074 GPRESSURE: 17500 -143.308 -55.0119 148.406 187.655 306.777 -369.318 326.627 -85.0161 968.915 PRESSAVG: 17500 -99.9003 -21.0972 -3.28411 -21.0972 -76.543 20.5297 -3.28411 20.5297 6.28538 GPRESSAVG: 17500 -103.778 -20.398 -2.69313 -19.4822 -75.7079 19.4194 -2.64454 18.812 8.3339 TIMING: 17500 CPU: 150.116, 0.00853222/step Wall: 150.116, 0.00853222/step, 0.19553 hours remaining, 3820.226562 MB of memory in use. ENERGY: 17500 1836.7466 10267.0713 6899.2839 84.7256 -68085.7685 -385.0426 0.0000 0.0000 21831.2743 -27551.7094 308.5608 -49382.9837 -27480.7980 310.3510 376.4978 377.4613 311793.9326 -56.7193 -57.0505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 153.604 LDB: ============== END OF LOAD BALANCING =============== 153.604 LDB: =============== DONE WITH MIGRATION ================ 153.605 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 153.945 LDB: Largest compute 3011 load 0.041584 is 14.0% of average load 0.296799 LDB: Average compute 0.010204 is 3.4% of average load 0.296799 LDB: TIME 153.948 LOAD: AVG 0.296799 MAX 0.329571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.23 MB LDB: TIME 153.95 LOAD: AVG 0.296799 MAX 0.329571 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3820.23 MB LDB: TIME 153.953 LOAD: AVG 0.296799 MAX 0.312727 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3820.23 MB LDB: ============== END OF LOAD BALANCING =============== 153.956 LDB: =============== DONE WITH MIGRATION ================ 153.957 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 79.9815 10.5789 -498.473 10.5789 -42.5155 222.287 -498.473 222.287 -473.622 GPRESSURE: 18000 -29.3798 -28.7449 -561.974 -131.493 19.7765 82.321 -383.162 213.008 -366.875 PRESSAVG: 18000 6.00891 22.7318 -40.9909 22.7318 66.9711 -3.58585 -40.9909 -3.58585 3.25022 GPRESSAVG: 18000 4.28748 22.0209 -39.0114 22.4792 67.542 -2.41546 -41.7341 -5.47747 3.80758 TIMING: 18000 CPU: 154.388, 0.00854235/step Wall: 154.388, 0.00854235/step, 0.194576 hours remaining, 3820.226562 MB of memory in use. ENERGY: 18000 1833.9220 10370.3519 6892.2634 80.3558 -68038.2419 -489.5481 0.0000 0.0000 21993.2601 -27357.6369 310.8502 -49350.8969 -27128.5440 310.4290 -145.3853 -125.4928 312612.4286 25.4101 25.2123 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 72.6284 57.0354 34.6723 57.0354 496.768 51.3539 34.6723 51.3539 -513.76 GPRESSURE: 18500 74.5458 145.83 -119.899 -109.393 432.292 96.2474 47.5757 254.369 -375.931 PRESSAVG: 18500 -102.348 35.593 -44.4455 35.593 -3.58838 23.2724 -44.4455 23.2724 -3.78266 GPRESSAVG: 18500 -101.641 35.9829 -44.8337 33.3828 -4.00098 23.1876 -46.677 25.5304 -3.09262 TIMING: 18500 CPU: 158.627, 0.0084797/step Wall: 158.627, 0.0084797/step, 0.191971 hours remaining, 3820.226562 MB of memory in use. ENERGY: 18500 1907.5948 10476.5753 6894.7619 88.4395 -67676.8239 -679.1519 0.0000 0.0000 21698.0719 -27290.5324 306.6781 -48988.6043 -27277.8129 310.9401 18.5456 43.6357 312354.6900 -36.5731 -36.2450 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 -175.593 37.8961 -88.2041 37.8961 -21.3365 -139.951 -88.2041 -139.951 -88.0071 GPRESSURE: 19000 -182.581 -80.0483 -161.661 13.7935 128.284 -86.5453 6.24448 -224.162 -116.032 PRESSAVG: 19000 -28.7479 6.55783 -3.63581 6.55783 32.4527 -37.4103 -3.63581 -37.4103 -21.9374 GPRESSAVG: 19000 -28.1604 5.14903 -3.26299 7.26875 31.8094 -39.4601 -1.83037 -36.4813 -21.7123 TIMING: 19000 CPU: 162.911, 0.00856669/step Wall: 162.911, 0.00856669/step, 0.192751 hours remaining, 3820.226562 MB of memory in use. ENERGY: 19000 1890.0310 10345.5845 6899.6658 79.9184 -67973.3661 -612.4862 0.0000 0.0000 22079.1852 -27291.4674 312.0647 -49370.6526 -27033.2655 309.4544 -94.9789 -56.7765 310553.2943 -6.0775 -6.0211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 167.271 LDB: ============== END OF LOAD BALANCING =============== 167.271 LDB: =============== DONE WITH MIGRATION ================ 167.272 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 167.612 LDB: Largest compute 131 load 0.040999 is 13.7% of average load 0.298460 LDB: Average compute 0.010235 is 3.4% of average load 0.298460 LDB: TIME 167.615 LOAD: AVG 0.29846 MAX 0.330663 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.23 MB LDB: TIME 167.617 LOAD: AVG 0.29846 MAX 0.330663 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3820.23 MB LDB: TIME 167.621 LOAD: AVG 0.29846 MAX 0.314896 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3820.23 MB LDB: ============== END OF LOAD BALANCING =============== 167.623 LDB: =============== DONE WITH MIGRATION ================ 167.625 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 -83.0107 -316.46 -442.573 -316.46 102.786 358.471 -442.573 358.471 240.219 GPRESSURE: 19500 -24.9938 -419.744 -377.17 -210.951 -23.4524 221.158 -347.975 327.433 408.819 PRESSAVG: 19500 -50.2687 -58.9602 -25.1479 -58.9602 -10.6379 4.92589 -25.1479 4.92589 -0.474527 GPRESSAVG: 19500 -51.0978 -58.3721 -25.3276 -62.0253 -11.5951 3.09417 -23.3527 6.52777 0.360538 TIMING: 19500 CPU: 167.201, 0.00858095/step Wall: 167.201, 0.00858095/step, 0.191879 hours remaining, 3820.226562 MB of memory in use. ENERGY: 19500 1886.4955 10398.6287 6877.7678 76.3646 -68094.2237 -636.1171 0.0000 0.0000 21770.3696 -27720.7144 307.6999 -49491.0841 -27514.3855 308.7466 86.6648 120.1242 311307.8157 -20.4604 -20.7774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 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 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 -574.076 -154.509 -96.9617 -154.509 -255.29 10.4092 -96.9617 10.4092 124.016 GPRESSURE: 20000 -651.284 -221.203 -14.0963 -34.8001 -175.595 -159.088 -187.186 47.4674 146.895 PRESSAVG: 20000 -50.3382 34.4716 -3.20209 34.4716 -17.945 -14.7123 -3.20209 -14.7123 11.4553 GPRESSAVG: 20000 -49.8861 35.5394 -4.16439 32.9812 -17.7623 -15.8996 -2.14882 -13.6228 11.5948 TIMING: 20000 CPU: 171.46, 0.00851709/step Wall: 171.46, 0.00851709/step, 0.189269 hours remaining, 3820.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 1906.2244 10392.4938 6894.0024 80.1187 -68051.1169 -602.9153 0.0000 0.0000 22021.8252 -27359.3676 311.2540 -49381.1929 -27104.5703 309.4183 -235.1168 -226.6612 311190.4128 -18.9426 -18.6845 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 -409.555 254.003 -141.062 254.003 -64.1672 -64.2032 -141.062 -64.2032 -265.024 GPRESSURE: 20500 -279.41 -3.31537 12.2624 91.907 -12.3435 -149.054 -97.1898 -76.6986 -380.292 PRESSAVG: 20500 -90.9597 -26.9663 21.9596 -26.9663 128.005 25.1512 21.9596 25.1512 -4.38184 GPRESSAVG: 20500 -90.8734 -26.3773 21.9197 -27.8444 127.687 26.0416 22.7055 23.5323 -3.32405 TIMING: 20500 CPU: 175.709, 0.00849794/step Wall: 175.709, 0.00849794/step, 0.187663 hours remaining, 3826.226562 MB of memory in use. ENERGY: 20500 1896.7226 10267.1319 6874.0498 85.5856 -67856.5932 -662.3744 0.0000 0.0000 22003.2345 -27392.2433 310.9912 -49395.4778 -27178.9389 309.8489 -246.2488 -224.0152 310746.4866 10.8879 11.1632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 180.91 LDB: ============== END OF LOAD BALANCING =============== 180.91 LDB: =============== DONE WITH MIGRATION ================ 180.912 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 181.25 LDB: Largest compute 131 load 0.041388 is 13.8% of average load 0.298959 LDB: Average compute 0.010234 is 3.4% of average load 0.298959 LDB: TIME 181.253 LOAD: AVG 0.298959 MAX 0.322044 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.23 MB LDB: TIME 181.255 LOAD: AVG 0.298959 MAX 0.322044 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3826.23 MB LDB: TIME 181.261 LOAD: AVG 0.298959 MAX 0.315384 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3826.23 MB LDB: ============== END OF LOAD BALANCING =============== 181.263 LDB: =============== DONE WITH MIGRATION ================ 181.265 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 -93.0578 -357.653 -111.313 -357.653 -402.205 -229.887 -111.313 -229.887 -698.221 GPRESSURE: 21000 -141.863 -452.23 149.33 -162.48 -294.24 -208.022 -47.1709 -207.908 -730.181 PRESSAVG: 21000 -66.8761 -3.51608 -45.4446 -3.51608 -5.05327 -52.825 -45.4446 -52.825 -12.2983 GPRESSAVG: 21000 -68.3859 -2.71865 -44.3928 -3.0876 -5.25781 -53.1125 -43.1581 -50.2969 -12.5945 TIMING: 21000 CPU: 180.003, 0.00858758/step Wall: 180.003, 0.00858758/step, 0.18845 hours remaining, 3826.226562 MB of memory in use. ENERGY: 21000 1840.3585 10238.8751 6940.3435 89.5999 -67675.7759 -734.1142 0.0000 0.0000 21667.7182 -27632.9949 306.2491 -49300.7131 -27613.0667 309.4249 -397.8276 -388.7615 310919.6848 -28.0759 -28.7461 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 141.543 67.248 211.681 67.248 117.017 186.58 211.681 186.58 -296.957 GPRESSURE: 21500 147.824 -142.318 220.95 12.8193 62.8513 -4.3638 154.391 291.695 -217.887 PRESSAVG: 21500 -41.8353 -18.9963 -18.5497 -18.9963 35.6895 -25.7739 -18.5497 -25.7739 -2.6618 GPRESSAVG: 21500 -42.6414 -20.875 -19.9939 -21.6691 34.7368 -25.9708 -16.4698 -25.858 -2.52646 TIMING: 21500 CPU: 184.246, 0.00848745/step Wall: 184.246, 0.00848745/step, 0.185074 hours remaining, 3826.226562 MB of memory in use. ENERGY: 21500 1827.9840 10294.3011 6921.8457 87.0582 -67916.0187 -485.5754 0.0000 0.0000 22099.5038 -27170.9013 312.3519 -49270.4051 -26908.5587 308.6491 -12.7990 -2.4039 311497.1017 -2.9359 -3.4770 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 -652.963 89.1944 81.9883 89.1944 -91.1022 96.3831 81.9883 96.3831 -161.835 GPRESSURE: 22000 -555.772 92.2301 -24.5062 47.4827 -179.951 77.4816 288.282 4.70058 -107.395 PRESSAVG: 22000 32.4006 -19.9836 -30.9993 -19.9836 36.1421 -8.32371 -30.9993 -8.32371 -5.21154 GPRESSAVG: 22000 32.2588 -20.5897 -30.7819 -21.1154 34.606 -7.71183 -35.0406 -8.82609 -3.99937 TIMING: 22000 CPU: 188.509, 0.00852487/step Wall: 188.509, 0.00852487/step, 0.184705 hours remaining, 3826.226562 MB of memory in use. ENERGY: 22000 1882.4720 10348.0591 6920.0439 86.7250 -67679.6207 -822.0987 0.0000 0.0000 21983.8484 -27280.5710 310.7172 -49264.4194 -27089.0074 309.9643 -301.9669 -281.0393 311564.0351 21.1104 20.9551 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 -641.053 -10.0296 -168.99 -10.0296 -538.826 -205.214 -168.99 -205.214 -1099.63 GPRESSURE: 22500 -635.428 10.3464 -324.757 -78.0419 -462.667 -323.435 -155.487 25.7274 -1168.15 PRESSAVG: 22500 14.174 -46.3876 23.8616 -46.3876 49.7661 8.17018 23.8616 8.17018 0.57374 GPRESSAVG: 22500 13.3096 -46.3232 22.8657 -45.8434 49.094 7.63073 23.9468 7.89445 0.712841 TIMING: 22500 CPU: 192.783, 0.00854781/step Wall: 192.783, 0.0085478/step, 0.184015 hours remaining, 3826.226562 MB of memory in use. ENERGY: 22500 1879.5195 10338.3502 6793.0500 79.5409 -67752.2596 -762.8529 0.0000 0.0000 21794.4491 -27630.2029 308.0403 -49424.6520 -27525.6180 309.3351 -759.8372 -755.4141 311202.6406 21.5046 21.0388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 194.566 LDB: ============== END OF LOAD BALANCING =============== 194.566 LDB: =============== DONE WITH MIGRATION ================ 194.568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.909 LDB: Largest compute 130 load 0.038214 is 12.8% of average load 0.297989 LDB: Average compute 0.010251 is 3.4% of average load 0.297989 LDB: TIME 194.912 LOAD: AVG 0.297989 MAX 0.327254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.23 MB LDB: TIME 194.914 LOAD: AVG 0.297989 MAX 0.327254 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3826.23 MB LDB: TIME 194.917 LOAD: AVG 0.297989 MAX 0.314028 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3826.23 MB LDB: ============== END OF LOAD BALANCING =============== 194.92 LDB: =============== DONE WITH MIGRATION ================ 194.922 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 23000 TO 310 KELVIN. PRESSURE: 23000 -441.403 -182.664 36.4467 -182.664 194.997 293.58 36.4467 293.58 -299.419 GPRESSURE: 23000 -419.866 -325.14 137.796 -153.398 297.686 385.43 72.3335 26.9783 -328.705 PRESSAVG: 23000 -88.9803 -9.12565 34.3323 -9.12565 76.1486 27.2883 34.3323 27.2883 -25.0999 GPRESSAVG: 23000 -89.4938 -9.95 34.4277 -8.20529 74.88 28.5785 35.9643 26.7739 -23.8915 TIMING: 23000 CPU: 197.053, 0.00854014/step Wall: 197.053, 0.00854014/step, 0.182664 hours remaining, 3832.226562 MB of memory in use. ENERGY: 23000 1937.2070 10250.7404 6906.7674 76.0387 -67945.8835 -544.5932 0.0000 0.0000 22131.4255 -27188.2978 312.8031 -49319.7233 -26847.2007 308.5205 -181.9418 -150.2949 312031.8818 -12.6439 -12.8351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 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 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 -223.27 -147.739 -449.574 -147.739 -174.345 558.144 -449.574 558.144 -531.3 GPRESSURE: 23500 -93.2284 -91.2691 -372.615 -68.083 -260.644 375.231 -413.01 674.803 -519.915 PRESSAVG: 23500 -46.6572 -65.6087 -11.8561 -65.6087 70.8446 39.9774 -11.8561 39.9774 -14.1626 GPRESSAVG: 23500 -46.6571 -64.6616 -13.3072 -64.9392 74.0915 42.1185 -10.5186 39.6557 -12.7674 TIMING: 23500 CPU: 201.333, 0.00855999/step Wall: 201.333, 0.00855999/step, 0.1819 hours remaining, 3832.226562 MB of memory in use. ENERGY: 23500 1875.8471 10358.0727 6887.0813 92.6098 -67587.5326 -632.1707 0.0000 0.0000 21959.9475 -27046.1449 310.3794 -49006.0924 -26798.5795 310.6670 -309.6382 -291.2622 312205.9323 3.3416 4.8890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 194.023 -175.351 -435.753 -175.351 -137.465 -261.963 -435.753 -261.963 579.872 GPRESSURE: 24000 273.777 -312.992 -485.297 -203.419 -74.1428 -317.479 -356.466 -368.735 500.354 PRESSAVG: 24000 -33.7612 -18.1623 -33.8806 -18.1623 -24.3476 -24.02 -33.8806 -24.02 -3.8007 GPRESSAVG: 24000 -33.1533 -20.8213 -34.0789 -16.4611 -24.9912 -22.9473 -32.4468 -23.8786 -3.95256 TIMING: 24000 CPU: 205.599, 0.00853293/step Wall: 205.599, 0.00853293/step, 0.18014 hours remaining, 3838.226562 MB of memory in use. ENERGY: 24000 1909.0453 10397.3741 6959.3390 85.3493 -68035.9941 -392.5204 0.0000 0.0000 22031.7802 -27045.6265 311.3947 -49077.4067 -26805.2318 311.2699 212.1435 233.3296 311972.3612 -20.6365 -20.6990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 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 LDB: ============= START OF LOAD BALANCING ============== 208.236 LDB: ============== END OF LOAD BALANCING =============== 208.236 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 208.238 LDB: ============= START OF LOAD BALANCING ============== 208.58 LDB: Largest compute 2994 load 0.038781 is 13.0% of average load 0.299103 LDB: Average compute 0.010215 is 3.4% of average load 0.299103 LDB: TIME 208.582 LOAD: AVG 0.299103 MAX 0.331865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.23 MB LDB: TIME 208.585 LOAD: AVG 0.299103 MAX 0.331865 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.23 MB LDB: TIME 208.589 LOAD: AVG 0.299103 MAX 0.315531 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.23 MB LDB: ============== END OF LOAD BALANCING =============== 208.592 LDB: =============== DONE WITH MIGRATION ================ 208.593 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 608.643 -241.03 -162.573 -241.03 324.826 410.666 -162.573 410.666 272.76 GPRESSURE: 24500 656.59 -61.5447 -186.848 -162.329 263.233 411.258 -256.852 498.081 382.322 PRESSAVG: 24500 -71.6432 -44.8043 40.6891 -44.8043 4.29898 46.008 40.6891 46.008 -9.39937 GPRESSAVG: 24500 -72.053 -44.6233 39.0422 -44.4531 4.39119 44.5556 39.5841 46.9931 -9.12402 TIMING: 24500 CPU: 209.902, 0.00860643/step Wall: 209.902, 0.00860643/step, 0.180496 hours remaining, 3838.226562 MB of memory in use. ENERGY: 24500 1846.9474 10392.3277 6938.5377 78.9876 -67842.0246 -586.8811 0.0000 0.0000 21979.6230 -27192.4823 310.6575 -49172.1053 -27021.0018 311.7327 402.0763 434.0483 312158.7953 -25.5812 -25.5953 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 248.599 227.293 -28.0035 227.293 -149.071 587.821 -28.0035 587.821 660.981 GPRESSURE: 25000 246.73 5.33976 194.649 146.012 -1.41046 642.115 -87.5846 556.513 617.693 PRESSAVG: 25000 -101.528 1.49367 21.2747 1.49367 -50.7412 85.8054 21.2747 85.8054 -6.24978 GPRESSAVG: 25000 -101.772 1.80485 21.3932 -0.281366 -50.4294 83.2228 21.804 87.6193 -5.98834 TIMING: 25000 CPU: 214.211, 0.0086173/step Wall: 214.211, 0.0086173/step, 0.179527 hours remaining, 3838.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 1832.4048 10214.5818 6866.0479 95.6150 -67768.2693 -551.5806 0.0000 0.0000 21850.2525 -27460.9479 308.8290 -49311.2004 -27282.7614 310.1637 253.5030 287.6709 311803.1647 -52.8398 -52.7300 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 313.587 -199.499 -192.108 -199.499 -192.93 51.5708 -192.108 51.5708 142.504 GPRESSURE: 25500 394.356 -219.839 -116.754 -167.109 -293.538 4.69229 -321.939 139.604 226.744 PRESSAVG: 25500 -53.2014 -45.7339 90.8479 -45.7339 -155.885 92.8161 90.8479 92.8161 5.97655 GPRESSAVG: 25500 -53.5748 -44.5543 93.2059 -45.0343 -156.052 92.9358 91.9564 95.4749 5.37463 TIMING: 25500 CPU: 218.48, 0.00853701/step Wall: 218.48, 0.00853701/step, 0.176669 hours remaining, 3838.226562 MB of memory in use. ENERGY: 25500 1904.4831 10472.3683 6896.6893 78.6570 -67761.6231 -575.9307 0.0000 0.0000 22040.3876 -26944.9686 311.5163 -48985.3562 -26647.4871 309.9557 87.7202 109.1874 311305.3333 -67.7034 -68.0839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 221.961 LDB: ============== END OF LOAD BALANCING =============== 221.961 LDB: =============== DONE WITH MIGRATION ================ 221.962 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 222.301 LDB: Largest compute 2945 load 0.038699 is 12.9% of average load 0.300592 LDB: Average compute 0.010282 is 3.4% of average load 0.300592 LDB: TIME 222.305 LOAD: AVG 0.300592 MAX 0.324782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.23 MB LDB: TIME 222.306 LOAD: AVG 0.300592 MAX 0.324782 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.23 MB LDB: TIME 222.31 LOAD: AVG 0.300592 MAX 0.316894 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.23 MB LDB: ============== END OF LOAD BALANCING =============== 222.313 LDB: =============== DONE WITH MIGRATION ================ 222.315 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 368.716 -150.97 58.6724 -150.97 -180.965 47.241 58.6724 47.241 114.725 GPRESSURE: 26000 532.193 -313.678 97.4715 -195.584 -206.247 6.85623 147.086 76.401 -2.40802 PRESSAVG: 26000 15.0873 -91.2332 4.70292 -91.2332 -73.2818 -0.814219 4.70292 -0.814219 -6.4424 GPRESSAVG: 26000 15.795 -93.3052 5.70413 -91.036 -70.4714 -3.03436 5.34829 -1.96917 -9.77954 TIMING: 26000 CPU: 222.759, 0.00855885/step Wall: 222.759, 0.00855885/step, 0.175932 hours remaining, 3838.226562 MB of memory in use. ENERGY: 26000 1884.0828 10390.1975 6939.3498 84.1380 -67900.5592 -530.3802 0.0000 0.0000 21905.5170 -27227.6543 309.6101 -49133.1713 -27127.6802 312.3080 100.8254 107.8461 310600.9879 -21.5457 -21.4853 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 -28.7595 77.7055 -222.458 77.7055 -82.2403 105.873 -222.458 105.873 -64.8062 GPRESSURE: 26500 98.4954 47.2727 -250.169 -41.3867 -145.774 65.7455 -394.991 131.362 -103.279 PRESSAVG: 26500 61.718 -82.3603 8.22292 -82.3603 -67.9775 45.2818 8.22292 45.2818 5.60257 GPRESSAVG: 26500 62.6034 -82.2778 7.45023 -82.9363 -67.7193 45.7145 10.5412 47.1925 4.68931 TIMING: 26500 CPU: 227.04, 0.0085615/step Wall: 227.04, 0.0085615/step, 0.174797 hours remaining, 3838.226562 MB of memory in use. ENERGY: 26500 1841.9374 10322.0568 6879.0131 88.6902 -68174.6574 -370.9433 0.0000 0.0000 21796.3964 -27617.5068 308.0678 -49413.9033 -27643.9477 310.3289 -58.6020 -50.1859 310948.4895 -0.2190 -0.1422 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 -166.614 -200.945 257.193 -200.945 -452.266 95.2254 257.193 95.2254 -888.463 GPRESSURE: 27000 -61.5544 -35.8142 231.135 -184.236 -289.366 201.374 193.984 112.411 -1034.38 PRESSAVG: 27000 -39.3351 -72.292 -10.6458 -72.292 78.9548 6.85224 -10.6458 6.85224 4.00921 GPRESSAVG: 27000 -39.6398 -72.3134 -11.3543 -72.0938 80.6738 8.45581 -10.9554 7.80545 3.86788 TIMING: 27000 CPU: 231.315, 0.00855056/step Wall: 231.315, 0.00855056/step, 0.173386 hours remaining, 3838.226562 MB of memory in use. ENERGY: 27000 1905.2728 10275.9020 6858.0441 87.6692 -67814.7717 -700.3302 0.0000 0.0000 22089.5372 -27298.6766 312.2110 -49388.2138 -27037.3270 308.6845 -502.4474 -461.7656 311585.5372 14.5430 14.9673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 235.673 LDB: ============== END OF LOAD BALANCING =============== 235.673 LDB: =============== DONE WITH MIGRATION ================ 235.674 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 236.018 LDB: Largest compute 850 load 0.039063 is 13.1% of average load 0.299159 LDB: Average compute 0.010222 is 3.4% of average load 0.299159 LDB: TIME 236.021 LOAD: AVG 0.299159 MAX 0.326326 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.23 MB LDB: TIME 236.022 LOAD: AVG 0.299159 MAX 0.326326 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.23 MB LDB: TIME 236.026 LOAD: AVG 0.299159 MAX 0.315542 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.23 MB LDB: ============== END OF LOAD BALANCING =============== 236.029 LDB: =============== DONE WITH MIGRATION ================ 236.032 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 218.559 -174.66 120.51 -174.66 -207.791 -70.0489 120.51 -70.0489 245.489 GPRESSURE: 27500 85.9319 -320.524 101.626 -38.7564 -138.022 -163.638 214.419 -174.685 371.69 PRESSAVG: 27500 -99.6086 -61.0792 -9.93031 -61.0792 -57.0234 -21.324 -9.93031 -21.324 -6.56144 GPRESSAVG: 27500 -97.2757 -60.8194 -9.35376 -62.1797 -55.7914 -23.1994 -8.76329 -22.2089 -5.12428 TIMING: 27500 CPU: 235.62, 0.00861106/step Wall: 235.62, 0.00861106/step, 0.173417 hours remaining, 3838.226562 MB of memory in use. ENERGY: 27500 1927.5053 10229.1702 6962.5082 71.7462 -67827.4652 -515.5216 0.0000 0.0000 21796.5369 -27355.5201 308.0698 -49152.0570 -27142.7491 309.9557 85.4190 106.5334 311030.1286 -54.3978 -52.7305 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 376.163 -288.303 517.443 -288.303 -233.732 243.682 517.443 243.682 -117.626 GPRESSURE: 28000 361.926 -69.0262 323.001 -145.751 -323.944 111.283 533.214 216.608 27.5648 PRESSAVG: 28000 15.0606 -41.6071 -12.6244 -41.6071 -71.6632 -28.3654 -12.6244 -28.3654 -14.871 GPRESSAVG: 28000 15.5213 -41.9405 -12.2986 -42.7395 -73.0652 -28.4661 -14.2728 -27.9167 -15.6915 TIMING: 28000 CPU: 239.867, 0.00849386/step Wall: 239.867, 0.00849386/step, 0.169877 hours remaining, 3838.226562 MB of memory in use. ENERGY: 28000 1878.2300 10282.8699 6930.6185 95.4584 -67757.4019 -656.2598 0.0000 0.0000 21864.3231 -27362.1618 309.0279 -49226.4849 -27273.4880 309.9119 8.2684 21.8490 310247.9348 -23.8245 -24.4118 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 326.638 -59.8872 228.426 -59.8872 188.117 197.7 228.426 197.7 285.924 GPRESSURE: 28500 230.598 -140.302 406.271 -106.739 322.26 105.36 248.409 195.274 387.371 PRESSAVG: 28500 55.4555 -16.6448 39.3369 -16.6448 99.7107 19.6362 39.3369 19.6362 -21.0487 GPRESSAVG: 28500 55.3754 -15.5991 38.8009 -18.3278 99.7364 20.2007 40.5596 19.2844 -21.9077 TIMING: 28500 CPU: 244.154, 0.00857302/step Wall: 244.154, 0.00857302/step, 0.17027 hours remaining, 3844.226562 MB of memory in use. ENERGY: 28500 1824.0733 10271.9494 6923.0896 83.9515 -67924.5430 -522.2496 0.0000 0.0000 21957.2210 -27386.5079 310.3409 -49343.7289 -27180.1670 308.7847 266.8928 313.4097 311455.0611 44.7059 44.4014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 249.327 LDB: ============== END OF LOAD BALANCING =============== 249.327 LDB: =============== DONE WITH MIGRATION ================ 249.328 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 249.67 LDB: Largest compute 3293 load 0.038018 is 12.7% of average load 0.300009 LDB: Average compute 0.010265 is 3.4% of average load 0.300009 LDB: TIME 249.673 LOAD: AVG 0.300009 MAX 0.33427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.23 MB LDB: TIME 249.676 LOAD: AVG 0.300009 MAX 0.33427 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.23 MB LDB: TIME 249.68 LOAD: AVG 0.300009 MAX 0.316378 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.23 MB LDB: ============== END OF LOAD BALANCING =============== 249.683 LDB: =============== DONE WITH MIGRATION ================ 249.685 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 87.5647 -59.439 137.114 -59.439 -149.085 59.0864 137.114 59.0864 -76.7131 GPRESSURE: 29000 285.929 -60.4849 118.974 -17.6796 -234.525 2.94653 87.8356 168.442 -216.362 PRESSAVG: 29000 19.0856 -12.2644 48.167 -12.2644 33.8826 19.6883 48.167 19.6883 9.41525 GPRESSAVG: 29000 19.611 -13.5406 47.1092 -12.3833 32.4706 20.9692 46.8591 17.6799 8.73346 TIMING: 29000 CPU: 248.426, 0.00854328/step Wall: 248.426, 0.00854328/step, 0.168492 hours remaining, 3844.226562 MB of memory in use. ENERGY: 29000 1889.0525 10294.8706 6952.9906 88.7064 -67958.9764 -577.3384 0.0000 0.0000 21911.9550 -27398.7397 309.7011 -49310.6947 -27266.5748 309.7421 -46.0778 -54.9863 310637.4260 20.7945 20.2717 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 207.195 -239.948 -117.429 -239.948 49.4292 -320.637 -117.429 -320.637 446.85 GPRESSURE: 29500 244.565 -154.978 -48.3887 -145.973 -47.729 -326.716 -84.0375 -307.515 562.85 PRESSAVG: 29500 -29.8786 -60.7771 31.3472 -60.7771 -37.5466 -7.34756 31.3472 -7.34756 -1.96372 GPRESSAVG: 29500 -32.449 -59.618 32.01 -59.3926 -35.9046 -8.78955 30.6388 -6.30964 -1.53017 TIMING: 29500 CPU: 252.666, 0.00848068/step Wall: 252.666, 0.00848068/step, 0.16608 hours remaining, 3844.226562 MB of memory in use. ENERGY: 29500 1843.9154 10384.7221 6900.6223 79.4185 -67829.1373 -485.6655 0.0000 0.0000 21926.2833 -27179.8413 309.9036 -49106.1246 -26929.0316 309.7873 234.4912 253.2287 310707.5789 -23.1296 -23.2946 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 -429.434 -509.324 -65.7249 -509.324 -386.006 347.768 -65.7249 347.768 -104.222 GPRESSURE: 30000 -511.87 -475.54 -122.646 -393.206 -263.85 231.876 -11.123 518.962 -72.4322 PRESSAVG: 30000 -29.2716 13.6947 -7.78644 13.6947 -57.2545 43.7262 -7.78644 43.7262 -4.04962 GPRESSAVG: 30000 -27.6191 13.1489 -7.47143 12.5866 -57.33 44.1328 -7.54245 44.2528 -6.09546 TIMING: 30000 CPU: 256.932, 0.00853311/step Wall: 256.932, 0.00853311/step, 0.165922 hours remaining, 3844.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 1876.1410 10372.9478 6847.2773 84.3650 -67690.5292 -619.6413 0.0000 0.0000 22075.1859 -27054.2535 312.0082 -49129.4394 -26905.9366 310.5147 -306.5541 -282.7174 312328.7169 -30.1919 -30.3482 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 -189.048 -276.613 -55.5717 -276.613 -29.134 -152.55 -55.5717 -152.55 135.344 GPRESSURE: 30500 7.21244 -113.017 -32.0626 -388.026 -68.3529 -99.8044 37.3478 -261.252 88.0238 PRESSAVG: 30500 -14.7754 10.0455 -7.17811 10.0455 -73.354 28.1772 -7.17811 28.1772 -13.835 GPRESSAVG: 30500 -13.0565 9.40475 -7.66115 10.6145 -74.2088 27.7706 -5.50282 27.9699 -14.3553 TIMING: 30500 CPU: 261.169, 0.00847238/step Wall: 261.169, 0.00847238/step, 0.163564 hours remaining, 3844.226562 MB of memory in use. ENERGY: 30500 1881.9886 10444.3824 6900.5581 82.0320 -67396.0484 -794.1728 0.0000 0.0000 21952.8313 -26928.4287 310.2788 -48881.2600 -26816.1395 312.1679 -27.6126 8.9611 312527.8442 -33.9881 -33.8735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 262.951 LDB: ============== END OF LOAD BALANCING =============== 262.951 LDB: =============== DONE WITH MIGRATION ================ 262.952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 263.288 LDB: Largest compute 3011 load 0.037876 is 12.7% of average load 0.298313 LDB: Average compute 0.010221 is 3.4% of average load 0.298313 LDB: TIME 263.29 LOAD: AVG 0.298313 MAX 0.327747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.23 MB LDB: TIME 263.293 LOAD: AVG 0.298313 MAX 0.327747 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.23 MB LDB: TIME 263.295 LOAD: AVG 0.298313 MAX 0.314677 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.23 MB LDB: ============== END OF LOAD BALANCING =============== 263.297 LDB: =============== DONE WITH MIGRATION ================ 263.3 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 -234.28 -474.329 -463.858 -474.329 -362.49 -26.5908 -463.858 -26.5908 230.799 GPRESSURE: 31000 -237.161 -490.038 -242.405 -385.345 -357.15 51.4496 -471.314 160.317 301.533 PRESSAVG: 31000 -34.3212 -68.1591 -27.6827 -68.1591 -50.9385 7.4293 -27.6827 7.4293 12.5101 GPRESSAVG: 31000 -34.6559 -67.4206 -28.4832 -68.9496 -49.2435 8.57419 -25.1876 7.23168 15.0329 TIMING: 31000 CPU: 265.412, 0.00848662/step Wall: 265.412, 0.00848662/step, 0.16266 hours remaining, 3844.226562 MB of memory in use. ENERGY: 31000 1885.6786 10483.7495 6875.7965 84.1795 -67630.3323 -658.5997 0.0000 0.0000 22001.9932 -26957.5348 310.9737 -48959.5280 -26842.1629 311.4128 -121.9904 -97.5928 311260.6679 -24.2499 -22.9555 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 -655.532 -72.1171 99.9375 -72.1171 250.596 -99.8687 99.9375 -99.8687 -179.592 GPRESSURE: 31500 -490.077 -73.8004 73.6427 -25.6976 159.406 -141.25 277.799 -133.445 -105.681 PRESSAVG: 31500 -45.8948 -43.1023 12.0073 -43.1023 62.1207 -10.7546 12.0073 -10.7546 -2.68629 GPRESSAVG: 31500 -47.606 -40.3699 9.46521 -42.4161 63.2167 -9.78086 12.8829 -12.4648 -0.905133 TIMING: 31500 CPU: 269.665, 0.00850546/step Wall: 269.665, 0.00850546/step, 0.16184 hours remaining, 3844.226562 MB of memory in use. ENERGY: 31500 1891.3224 10342.1939 6869.4770 71.1617 -67966.0543 -547.2555 0.0000 0.0000 21674.6020 -27664.5529 306.3464 -49339.1548 -27709.3020 311.4503 -194.8423 -145.4507 310778.8521 4.5132 4.9019 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 290.603 4.15445 27.7675 4.15445 286.274 -82.5449 27.7675 -82.5449 354.984 GPRESSURE: 32000 163.677 -59.9779 47.4714 -142.529 296.364 -148.153 244.767 -54.2648 459.341 PRESSAVG: 32000 -13.0343 -26.6961 29.6171 -26.6961 -97.9228 64.3516 29.6171 64.3516 -4.90152 GPRESSAVG: 32000 -12.3698 -28.7519 29.4091 -26.0188 -96.1582 64.3842 29.5133 66.3408 -6.37104 TIMING: 32000 CPU: 273.906, 0.00848196/step Wall: 273.906, 0.00848196/step, 0.160215 hours remaining, 3844.226562 MB of memory in use. ENERGY: 32000 1835.3930 10390.3736 6893.9498 77.0560 -67804.2834 -644.9895 0.0000 0.0000 21806.3598 -27446.1408 308.2086 -49252.5006 -27320.6937 308.6036 310.6203 306.4606 310737.0340 -38.6195 -38.2997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 276.541 LDB: ============== END OF LOAD BALANCING =============== 276.541 LDB: =============== DONE WITH MIGRATION ================ 276.542 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 276.879 LDB: Largest compute 842 load 0.039829 is 13.4% of average load 0.298201 LDB: Average compute 0.010252 is 3.4% of average load 0.298201 LDB: TIME 276.881 LOAD: AVG 0.298201 MAX 0.324594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.23 MB LDB: TIME 276.884 LOAD: AVG 0.298201 MAX 0.324594 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.23 MB LDB: TIME 276.888 LOAD: AVG 0.298201 MAX 0.314602 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.23 MB LDB: ============== END OF LOAD BALANCING =============== 276.89 LDB: =============== DONE WITH MIGRATION ================ 276.892 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 185.271 -81.4184 -62.2841 -81.4184 257.416 3.95158 -62.2841 3.95158 259.853 GPRESSURE: 32500 239.703 -146.296 -205.281 -13.6648 320.432 191.192 174.052 133.221 194.297 PRESSAVG: 32500 -19.6182 -48.8327 -0.576009 -48.8327 -74.3343 38.7916 -0.576009 38.7916 4.5399 GPRESSAVG: 32500 -18.557 -49.7606 -0.0662103 -47.9374 -72.8436 38.7893 -1.49833 38.9921 4.03587 TIMING: 32500 CPU: 278.159, 0.00850754/step Wall: 278.159, 0.00850754/step, 0.159516 hours remaining, 3844.226562 MB of memory in use. ENERGY: 32500 1907.0075 10390.0807 6892.1898 81.5030 -67927.1485 -635.7072 0.0000 0.0000 21960.8380 -27331.2367 310.3920 -49292.0747 -27177.0440 309.5133 234.1798 251.4775 310734.9132 -29.8042 -29.1216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 496.967 215.837 -135.807 215.837 459.362 -336.536 -135.807 -336.536 52.547 GPRESSURE: 33000 462.446 218.441 -208.685 -5.72254 476.252 -146.09 -382.545 -90.4598 76.4323 PRESSAVG: 33000 -3.48178 -129.872 7.07234 -129.872 61.1441 -6.0062 7.07234 -6.0062 -9.785 GPRESSAVG: 33000 -4.04909 -128.987 6.08725 -130.619 59.1312 -6.41312 6.6683 -4.063 -9.35233 TIMING: 33000 CPU: 282.4, 0.00848026/step Wall: 282.4, 0.00848026/step, 0.157827 hours remaining, 3844.359375 MB of memory in use. ENERGY: 33000 1899.9954 10390.6106 6913.0571 86.1904 -68058.3373 -282.8543 0.0000 0.0000 21906.1393 -27145.1989 309.6189 -49051.3382 -26950.2431 311.0454 336.2922 338.3768 311769.0146 15.9591 15.2433 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 -931.657 35.8755 12.6117 35.8755 -493.502 186.407 12.6117 186.407 293.546 GPRESSURE: 33500 -703.745 66.4449 234.903 154.837 -483.329 310.18 10.4775 270.537 147.988 PRESSAVG: 33500 7.1786 -40.5404 -5.62539 -40.5404 -56.8824 -61.4184 -5.62539 -61.4184 -8.67321 GPRESSAVG: 33500 5.1237 -40.3588 -4.81577 -41.0832 -57.5493 -61.6971 -3.96357 -61.9655 -9.30205 TIMING: 33500 CPU: 286.634, 0.0084687/step Wall: 286.634, 0.0084687/step, 0.156436 hours remaining, 3844.359375 MB of memory in use. ENERGY: 33500 1858.3457 10323.2964 6840.8899 89.1832 -67852.3888 -479.1432 0.0000 0.0000 21869.6019 -27350.2148 309.1025 -49219.8167 -27208.6604 310.0288 -377.2043 -346.3619 312864.8906 -19.4590 -20.5759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 290.092 LDB: ============== END OF LOAD BALANCING =============== 290.092 LDB: =============== DONE WITH MIGRATION ================ 290.093 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 290.427 LDB: Largest compute 842 load 0.038446 is 13.0% of average load 0.296799 LDB: Average compute 0.010211 is 3.4% of average load 0.296799 LDB: TIME 290.43 LOAD: AVG 0.296799 MAX 0.321011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.36 MB LDB: TIME 290.432 LOAD: AVG 0.296799 MAX 0.321011 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.36 MB LDB: TIME 290.435 LOAD: AVG 0.296799 MAX 0.313116 PROXIES: TOTAL 1111 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.36 MB LDB: ============== END OF LOAD BALANCING =============== 290.438 LDB: =============== DONE WITH MIGRATION ================ 290.44 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 -647.65 77.7756 -49.7462 77.7756 -18.9476 300.471 -49.7462 300.471 -433.313 GPRESSURE: 34000 -463.227 -4.82924 -97.4322 166.112 -224.741 225.453 -196.808 134.234 -351.464 PRESSAVG: 34000 -43.7166 -14.2578 -17.9396 -14.2578 -40.5889 46.125 -17.9396 46.125 4.07833 GPRESSAVG: 34000 -44.5285 -14.3853 -19.6027 -16.5755 -41.2297 47.7324 -17.4741 43.9202 4.58819 TIMING: 34000 CPU: 290.86, 0.00845271/step Wall: 290.86, 0.00845271/step, 0.154966 hours remaining, 3844.359375 MB of memory in use. ENERGY: 34000 1903.0296 10421.4004 6852.9643 80.3694 -67925.5316 -522.1872 0.0000 0.0000 21918.1136 -27271.8417 309.7881 -49189.9553 -27051.2721 309.2137 -366.6369 -346.4773 312162.9800 -26.7424 -27.0567 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 326.436 96.4478 144.858 96.4478 -134.734 -150.556 144.858 -150.556 -297.064 GPRESSURE: 34500 314.547 -6.67721 186.038 203.209 -71.5906 -59.9266 112.207 -59.8303 -371.887 PRESSAVG: 34500 -89.6631 -60.5488 54.8792 -60.5488 -24.0395 12.0466 54.8792 12.0466 -18.614 GPRESSAVG: 34500 -88.7394 -62.8574 55.1404 -58.4038 -26.2645 12.0376 53.9936 11.4483 -19.3688 TIMING: 34500 CPU: 295.088, 0.00845491/step Wall: 295.088, 0.00845491/step, 0.153832 hours remaining, 3844.359375 MB of memory in use. ENERGY: 34500 1828.0296 10453.9142 6892.5552 72.7071 -67702.0974 -612.8343 0.0000 0.0000 21944.3660 -27123.3596 310.1592 -49067.7256 -26943.5560 310.9228 -35.1205 -42.9766 313432.0732 -44.1055 -44.7909 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 542.126 -148.999 31.0024 -148.999 27.9738 -99.9927 31.0024 -99.9927 323.184 GPRESSURE: 35000 581.692 30.9148 -46.3902 -139.312 42.8085 -52.3765 24.9024 -84.5699 334.118 PRESSAVG: 35000 -44.7083 5.62305 26.4288 5.62305 44.941 76.9538 26.4288 76.9538 -3.81441 GPRESSAVG: 35000 -45.0254 4.57042 26.7582 6.07755 47.5128 77.0171 25.1167 78.797 -5.7351 TIMING: 35000 CPU: 299.324, 0.00847176/step Wall: 299.324, 0.00847176/step, 0.152962 hours remaining, 3844.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35000 1844.6029 10457.8775 6925.6842 95.7169 -67865.2141 -496.9653 0.0000 0.0000 21926.6119 -27111.6861 309.9082 -49038.2980 -26926.6303 310.3433 297.7612 319.5396 311710.8598 -1.1939 -1.0826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 303.639 LDB: ============== END OF LOAD BALANCING =============== 303.639 LDB: =============== DONE WITH MIGRATION ================ 303.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 303.982 LDB: Largest compute 3004 load 0.041174 is 13.8% of average load 0.298395 LDB: Average compute 0.010260 is 3.4% of average load 0.298395 LDB: TIME 303.985 LOAD: AVG 0.298395 MAX 0.329851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.36 MB LDB: TIME 303.987 LOAD: AVG 0.298395 MAX 0.329851 PROXIES: TOTAL 1111 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.36 MB LDB: TIME 303.991 LOAD: AVG 0.298395 MAX 0.314759 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.36 MB LDB: ============== END OF LOAD BALANCING =============== 303.993 LDB: =============== DONE WITH MIGRATION ================ 303.996 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 -123.063 211.418 -158.302 211.418 -835.601 -34.3009 -158.302 -34.3009 -887.507 GPRESSURE: 35500 -201.071 59.1954 13.2783 463.522 -683.765 -90.0823 -0.885265 -46.0634 -891.447 PRESSAVG: 35500 51.988 -43.6684 -4.60538 -43.6684 114.29 30.1577 -4.60538 30.1577 -0.361334 GPRESSAVG: 35500 50.9716 -43.8253 -5.48891 -44.4192 112.912 29.0356 -6.3529 29.219 -1.16283 TIMING: 35500 CPU: 303.582, 0.00851673/step Wall: 303.582, 0.00851673/step, 0.152591 hours remaining, 3844.359375 MB of memory in use. ENERGY: 35500 1901.1643 10330.8153 6884.0939 83.4432 -67910.8995 -685.7045 0.0000 0.0000 21857.9630 -27539.1242 308.9380 -49397.0873 -27386.0476 310.0398 -615.3900 -592.0939 310959.2205 55.3055 54.2404 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 -2.7699 119.261 -100.16 119.261 141.687 -35.7808 -100.16 -35.7808 415.834 GPRESSURE: 36000 73.6406 127.917 -46.7233 -83.6618 189.14 -57.786 -95.6283 33.4582 447.162 PRESSAVG: 36000 92.9573 -58.2061 25.4788 -58.2061 141.551 -0.240173 25.4788 -0.240173 3.71011 GPRESSAVG: 36000 92.6503 -56.6725 24.7177 -58.2704 140.746 1.17692 24.6421 -0.381954 4.71031 TIMING: 36000 CPU: 307.811, 0.00845743/step Wall: 307.811, 0.00845743/step, 0.150354 hours remaining, 3844.359375 MB of memory in use. ENERGY: 36000 1820.7812 10316.8647 6889.5829 98.5169 -68097.0940 -509.0655 0.0000 0.0000 21781.2585 -27699.1554 307.8538 -49480.4139 -27552.5438 308.8067 184.9171 236.6475 310931.4195 79.4060 79.3690 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 1124.98 470.381 -175.243 470.381 199.417 8.68639 -175.243 8.68639 506.86 GPRESSURE: 36500 1007.99 281.104 -109.949 483.219 426.789 22.5422 -237.556 5.02427 528.507 PRESSAVG: 36500 1.05866 -12.2512 -6.94916 -12.2512 -12.8652 60.9065 -6.94916 60.9065 -3.02262 GPRESSAVG: 36500 0.989845 -10.3084 -7.1588 -12.7316 -13.5053 61.0634 -8.30402 58.6304 -2.35769 TIMING: 36500 CPU: 312.088, 0.00855497/step Wall: 312.088, 0.00855497/step, 0.1509 hours remaining, 3844.359375 MB of memory in use. ENERGY: 36500 1808.8078 10464.3926 6910.7921 78.5125 -68339.0714 -309.5605 0.0000 0.0000 22205.8412 -27180.2857 313.8548 -49386.1269 -26873.1323 308.5536 610.4203 654.4290 310088.0356 -4.9431 -4.9577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 317.282 LDB: ============== END OF LOAD BALANCING =============== 317.283 LDB: =============== DONE WITH MIGRATION ================ 317.284 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 317.625 LDB: Largest compute 1744 load 0.036992 is 12.4% of average load 0.299061 LDB: Average compute 0.010251 is 3.4% of average load 0.299061 LDB: TIME 317.628 LOAD: AVG 0.299061 MAX 0.324644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.36 MB LDB: TIME 317.63 LOAD: AVG 0.299061 MAX 0.324644 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.36 MB LDB: TIME 317.634 LOAD: AVG 0.299061 MAX 0.315466 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3844.36 MB LDB: ============== END OF LOAD BALANCING =============== 317.637 LDB: =============== DONE WITH MIGRATION ================ 317.638 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 -76.7929 -15.1978 -452.986 -15.1978 7.35801 159.42 -452.986 159.42 -591.2 GPRESSURE: 37000 -91.058 -34.1377 -556.133 -99.7282 86.4086 60.6573 -478.713 72.5773 -657.46 PRESSAVG: 37000 3.3625 1.26974 -23.6307 1.26974 99.7892 56.6093 -23.6307 56.6093 -6.24315 GPRESSAVG: 37000 3.13524 -0.249919 -25.1359 1.89351 99.7288 55.2542 -24.0208 57.8207 -5.47245 TIMING: 37000 CPU: 316.387, 0.00859697/step Wall: 316.387, 0.00859697/step, 0.150447 hours remaining, 3844.359375 MB of memory in use. ENERGY: 37000 1873.6326 10464.2218 6956.5392 88.9356 -67687.1718 -731.5905 0.0000 0.0000 21891.4419 -27143.9912 309.4112 -49035.4331 -27005.9621 311.5625 -220.2117 -220.7030 311055.0211 32.3028 32.4638 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 72.6633 252.175 41.08 252.175 -472.743 647.765 41.08 647.765 -96.9401 GPRESSURE: 37500 108.507 197.872 -20.2989 213.485 -310.373 690.306 64.5292 713.139 -206.626 PRESSAVG: 37500 -45.1591 -49.6572 2.81059 -49.6572 -18.3473 31.3621 2.81059 31.3621 13.5746 GPRESSAVG: 37500 -45.3241 -48.5875 1.76743 -48.4933 -18.8754 32.1135 2.16691 28.6867 13.4258 TIMING: 37500 CPU: 320.639, 0.00850534/step Wall: 320.639, 0.00850534/step, 0.147662 hours remaining, 3850.359375 MB of memory in use. ENERGY: 37500 1830.5111 10293.2091 6911.6968 81.6594 -67707.6364 -676.3392 0.0000 0.0000 22020.9639 -27245.9353 311.2418 -49266.8992 -27072.1488 310.6747 -165.6733 -136.1641 310651.4242 -16.6439 -16.9246 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 -599.962 -126.08 -97.5596 -126.08 -448.533 173.253 -97.5596 173.253 -432.551 GPRESSURE: 38000 -573.376 89.7996 84.1248 -59.8384 -286.692 131.19 -81.5452 90.5631 -517.323 PRESSAVG: 38000 -71.0779 -62.6864 5.00697 -62.6864 33.2335 -26.6934 5.00697 -26.6934 12.3052 GPRESSAVG: 38000 -72.4523 -64.0686 5.50252 -59.7551 34.9351 -28.9323 4.48071 -27.2803 11.1403 TIMING: 38000 CPU: 324.91, 0.00854044/step Wall: 324.91, 0.00854043/step, 0.147085 hours remaining, 3850.359375 MB of memory in use. ENERGY: 38000 1810.7100 10436.2317 6844.7828 81.6844 -67569.5286 -812.1156 0.0000 0.0000 21975.2043 -27233.0310 310.5950 -49208.2352 -27018.1112 309.9297 -493.6820 -459.1302 312810.6029 -8.5131 -8.7923 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 5.67712 -141.367 -0.916827 -141.367 -20.5625 -98.0163 -0.916827 -98.0163 382.868 GPRESSURE: 38500 -57.1467 -11.3028 -56.6673 -108.676 8.43515 9.26495 -122.874 -9.84591 458.209 PRESSAVG: 38500 33.3165 48.3848 -41.2591 48.3848 37.9561 19.2753 -41.2591 19.2753 -8.98173 GPRESSAVG: 38500 32.8283 46.813 -41.3357 49.7614 37.2243 19.1442 -40.8583 19.1992 -7.91889 TIMING: 38500 CPU: 329.2, 0.00858175/step Wall: 329.2, 0.00858175/step, 0.146605 hours remaining, 3850.359375 MB of memory in use. ENERGY: 38500 1929.9413 10387.4937 6949.8237 73.4054 -67917.2602 -608.9189 0.0000 0.0000 21812.9462 -27372.5690 308.3017 -49185.5151 -27198.7983 309.6608 122.6608 136.4993 311348.1470 20.7636 20.7112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 330.984 LDB: ============== END OF LOAD BALANCING =============== 330.984 LDB: =============== DONE WITH MIGRATION ================ 330.985 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 331.326 LDB: Largest compute 3003 load 0.039429 is 13.2% of average load 0.298866 LDB: Average compute 0.010252 is 3.4% of average load 0.298866 LDB: TIME 331.329 LOAD: AVG 0.298866 MAX 0.324502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.36 MB LDB: TIME 331.331 LOAD: AVG 0.298866 MAX 0.324502 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3850.36 MB LDB: TIME 331.334 LOAD: AVG 0.298866 MAX 0.315264 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3850.36 MB LDB: ============== END OF LOAD BALANCING =============== 331.337 LDB: =============== DONE WITH MIGRATION ================ 331.34 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 261.361 -102.449 -91.9479 -102.449 333.281 -220.15 -91.9479 -220.15 455.536 GPRESSURE: 39000 355.861 -53.4854 -65.7817 -60.1565 344.739 -257.099 67.1806 -465.4 401.903 PRESSAVG: 39000 -70.3353 -33.6089 -46.2041 -33.6089 28.7217 -18.5071 -46.2041 -18.5071 14.7039 GPRESSAVG: 39000 -71.4976 -31.6304 -46.7074 -34.2774 30.0743 -18.4652 -46.5055 -19.3586 15.6262 TIMING: 39000 CPU: 333.454, 0.008507/step Wall: 333.454, 0.008507/step, 0.144146 hours remaining, 3850.359375 MB of memory in use. ENERGY: 39000 1954.0868 10317.6483 6939.8350 74.0801 -67851.5867 -561.0035 0.0000 0.0000 21849.0411 -27277.8989 308.8119 -49126.9400 -27050.2001 309.6839 350.0594 367.5011 310145.6637 -8.9699 -8.5990 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 504.226 -238.943 185.341 -238.943 -449.238 -10.3627 185.341 -10.3627 -297.709 GPRESSURE: 39500 583.905 -195.625 118.675 -432.183 -404.271 70.5268 185.255 -196.52 -314.297 PRESSAVG: 39500 -45.7239 -82.2983 -37.493 -82.2983 221.263 57.8316 -37.493 57.8316 3.67654 GPRESSAVG: 39500 -47.831 -84.1121 -37.7242 -81.0539 221.126 59.4186 -33.2828 57.526 5.12467 TIMING: 39500 CPU: 337.708, 0.00850917/step Wall: 337.708, 0.00850917/step, 0.143001 hours remaining, 3856.359375 MB of memory in use. ENERGY: 39500 1855.1454 10366.8266 6913.0133 88.9922 -67924.3054 -646.5780 0.0000 0.0000 21769.1980 -27577.7079 307.6834 -49346.9059 -27517.2446 311.1520 -80.9070 -44.8878 311446.8656 59.7387 59.4733 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 -658.73 -555.446 355.767 -555.446 -90.667 -188.725 355.767 -188.725 -452.475 GPRESSURE: 40000 -629.71 -452.179 225.078 -499.599 13.7348 -177.504 449.658 -208.786 -472.79 PRESSAVG: 40000 -118.452 -42.3312 -15.6235 -42.3312 44.3553 -1.57319 -15.6235 -1.57319 -9.63546 GPRESSAVG: 40000 -116.458 -41.8406 -17.1045 -43.7052 43.2992 1.0322 -17.4043 -2.70815 -10.9439 TIMING: 40000 CPU: 341.964, 0.00851123/step Wall: 341.964, 0.00851123/step, 0.141854 hours remaining, 3856.359375 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 1874.1660 10320.8655 6970.5322 83.9497 -67607.0545 -880.0601 0.0000 0.0000 21950.1540 -27287.4473 310.2410 -49237.6012 -27099.8852 308.9688 -400.6239 -362.9218 310839.1791 -27.9109 -28.0341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 344.599 LDB: ============== END OF LOAD BALANCING =============== 344.599 LDB: =============== DONE WITH MIGRATION ================ 344.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 344.938 LDB: Largest compute 732 load 0.041507 is 13.9% of average load 0.298336 LDB: Average compute 0.010271 is 3.4% of average load 0.298336 LDB: TIME 344.941 LOAD: AVG 0.298336 MAX 0.326373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.36 MB LDB: TIME 344.944 LOAD: AVG 0.298336 MAX 0.326373 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3856.36 MB LDB: TIME 344.948 LOAD: AVG 0.298336 MAX 0.31451 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3856.36 MB LDB: ============== END OF LOAD BALANCING =============== 344.95 LDB: =============== DONE WITH MIGRATION ================ 344.952 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 71.1792 -187.782 -312.473 -187.782 221.854 77.8349 -312.473 77.8349 182.575 GPRESSURE: 40500 116.796 -393.149 -295.966 -56.731 107.66 -62.6631 -198.182 138.453 313.123 PRESSAVG: 40500 -78.1694 33.058 -37.1386 33.058 -51.8678 -3.16478 -37.1386 -3.16478 -8.06348 GPRESSAVG: 40500 -77.4241 32.0198 -36.4655 33.2213 -50.6168 -4.35376 -37.7091 -2.57814 -6.81434 TIMING: 40500 CPU: 346.233, 0.0085369/step Wall: 346.233, 0.0085369/step, 0.141096 hours remaining, 3868.359375 MB of memory in use. ENERGY: 40500 1843.5169 10340.9769 6976.9635 89.3077 -67926.1077 -467.5075 0.0000 0.0000 21861.3118 -27281.5384 308.9853 -49142.8502 -27140.2260 310.3440 158.5361 179.1930 310586.8831 -46.0335 -44.9517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 -306.791 -46.3518 319.833 -46.3518 -332.506 -32.4985 319.833 -32.4985 -491.447 GPRESSURE: 41000 -146.283 33.5642 475.163 276.695 -327.968 -119.086 131.368 -0.78871 -533.181 PRESSAVG: 41000 -111.344 15.0126 -27.0575 15.0126 -69.3101 -51.393 -27.0575 -51.393 19.0427 GPRESSAVG: 41000 -109.855 16.0682 -26.6585 17.7148 -70.6917 -52.5446 -25.3873 -48.4842 17.0915 TIMING: 41000 CPU: 350.514, 0.00856269/step Wall: 350.514, 0.00856268/step, 0.140333 hours remaining, 3868.359375 MB of memory in use. ENERGY: 41000 1870.3427 10298.9923 6958.8782 84.0711 -67682.7411 -778.1186 0.0000 0.0000 21972.7982 -27275.7771 310.5610 -49248.5753 -27127.9329 310.4351 -376.9148 -335.8108 311315.1604 -53.8706 -54.4851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -84.6255 -145.747 -124.903 -145.747 33.1449 -84.3681 -124.903 -84.3681 -150.6 GPRESSURE: 41500 12.6302 -273.408 -175.856 -108.901 205.046 -218.42 18.9682 -7.09507 -237.733 PRESSAVG: 41500 -47.9466 2.11717 12.1909 2.11717 -49.8726 17.335 12.1909 17.335 -9.85971 GPRESSAVG: 41500 -48.9865 5.07422 13.6634 0.697834 -49.9081 20.0042 11.021 17.4526 -9.43715 TIMING: 41500 CPU: 354.791, 0.00855487/step Wall: 354.791, 0.00855487/step, 0.139017 hours remaining, 3868.359375 MB of memory in use. ENERGY: 41500 1837.8997 10186.2231 6936.7524 87.7248 -67767.5417 -580.9745 0.0000 0.0000 21920.7204 -27379.1959 309.8250 -49299.9163 -27286.7356 309.8208 -67.3600 -6.6856 310991.1938 -35.8930 -36.1106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 358.256 LDB: ============== END OF LOAD BALANCING =============== 358.256 LDB: =============== DONE WITH MIGRATION ================ 358.257 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 358.595 LDB: Largest compute 894 load 0.038965 is 13.1% of average load 0.297938 LDB: Average compute 0.010242 is 3.4% of average load 0.297938 LDB: TIME 358.598 LOAD: AVG 0.297938 MAX 0.322694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.36 MB LDB: TIME 358.6 LOAD: AVG 0.297938 MAX 0.322694 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: TIME 358.605 LOAD: AVG 0.297938 MAX 0.314311 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: ============== END OF LOAD BALANCING =============== 358.608 LDB: =============== DONE WITH MIGRATION ================ 358.61 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 141.779 110.898 168.611 110.898 93.083 15.6164 168.611 15.6164 -643.052 GPRESSURE: 42000 99.4756 19.5167 152.207 101.882 148.891 87.3906 377.565 331.239 -583.311 PRESSAVG: 42000 -4.00192 20.5685 -2.49173 20.5685 104.468 59.0609 -2.49173 59.0609 3.74513 GPRESSAVG: 42000 -7.22666 18.6108 -4.48883 21.6355 105.108 57.6055 -1.12302 57.6072 3.05641 TIMING: 42000 CPU: 359.031, 0.00847833/step Wall: 359.031, 0.00847833/step, 0.136595 hours remaining, 3868.359375 MB of memory in use. ENERGY: 42000 1888.5851 10278.8750 6892.4163 86.3696 -67741.8880 -756.2059 0.0000 0.0000 21912.2445 -27439.6035 309.7052 -49351.8480 -27395.8536 310.1711 -136.0633 -111.6482 310212.8922 34.7370 33.6459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 624.961 -97.3183 74.9089 -97.3183 82.3871 -547.036 74.9089 -547.036 -275.608 GPRESSURE: 42500 601.503 -119.308 52.2288 -208.964 198.563 -615.443 -100.333 -536.613 -302.902 PRESSAVG: 42500 3.06277 -12.7476 6.78239 -12.7476 -24.6374 -3.41215 6.78239 -3.41215 -17.447 GPRESSAVG: 42500 5.26773 -14.5485 6.52374 -12.9992 -26.2802 -6.13655 7.57174 -4.94919 -18.1586 TIMING: 42500 CPU: 363.26, 0.00845951/step Wall: 363.26, 0.00845951/step, 0.135117 hours remaining, 3868.359375 MB of memory in use. ENERGY: 42500 1807.6131 10358.4935 6909.5388 86.7147 -67749.5056 -688.3267 0.0000 0.0000 22009.9829 -27265.4892 311.0866 -49275.4721 -27117.3048 310.4655 143.9131 165.7214 310194.1873 -13.0072 -13.0570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 258.787 -43.425 34.5196 -43.425 3.17939 -399.144 34.5196 -399.144 113.544 GPRESSURE: 43000 233.176 -162.943 7.07218 -147.29 45.3018 -338.163 108.32 -61.4932 71.5462 PRESSAVG: 43000 3.67297 -20.0563 37.8112 -20.0563 -27.0833 -46.4924 37.8112 -46.4924 -3.14139 GPRESSAVG: 43000 2.53324 -18.7127 38.6778 -21.7686 -27.3844 -45.1249 39.7027 -46.0702 -1.29885 TIMING: 43000 CPU: 367.485, 0.00844926/step Wall: 367.485, 0.00844926/step, 0.13378 hours remaining, 3868.359375 MB of memory in use. ENERGY: 43000 1891.6029 10255.9103 6926.4634 89.0115 -67715.8518 -646.1119 0.0000 0.0000 21902.8015 -27296.1741 309.5717 -49198.9756 -27198.7682 310.1745 125.1703 116.6748 310605.9248 -8.8506 -8.7167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 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 LDB: ============= START OF LOAD BALANCING ============== 371.783 LDB: ============== END OF LOAD BALANCING =============== 371.783 LDB: =============== DONE WITH MIGRATION ================ 371.784 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 372.122 LDB: Largest compute 155 load 0.040373 is 13.5% of average load 0.299898 LDB: Average compute 0.010292 is 3.4% of average load 0.299898 LDB: TIME 372.126 LOAD: AVG 0.299898 MAX 0.326084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.36 MB LDB: TIME 372.128 LOAD: AVG 0.299898 MAX 0.326084 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: TIME 372.132 LOAD: AVG 0.299898 MAX 0.316358 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: ============== END OF LOAD BALANCING =============== 372.134 LDB: =============== DONE WITH MIGRATION ================ 372.136 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -131.858 -357.738 -94.2098 -357.738 -28.2637 -106.404 -94.2098 -106.404 -348.612 GPRESSURE: 43500 -199.309 -334.892 -38.7225 -249.458 108.055 -158.743 10.1924 292.77 -261.019 PRESSAVG: 43500 -17.8008 -15.4798 70.7032 -15.4798 -4.86153 -14.3982 70.7032 -14.3982 11.4145 GPRESSAVG: 43500 -17.9383 -12.7067 71.1119 -13.6151 -4.46386 -14.0287 69.5767 -15.0127 12.1817 TIMING: 43500 CPU: 371.728, 0.00848644/step Wall: 371.728, 0.00848644/step, 0.13319 hours remaining, 3868.359375 MB of memory in use. ENERGY: 43500 1911.9501 10393.2923 6950.2971 91.5987 -67672.9319 -754.3799 0.0000 0.0000 22168.3052 -26911.8685 313.3243 -49080.1737 -26619.2716 310.0168 -169.5780 -117.4244 310110.0521 -3.7493 -3.4068 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 -60.5692 98.9003 -288.612 98.9003 26.9031 170.268 -288.612 170.268 -134.442 GPRESSURE: 44000 169.293 338.313 -240.89 248.818 -50.3593 231.913 -329.161 77.0268 -228.122 PRESSAVG: 44000 -48.0828 2.06544 14.4486 2.06544 74.3333 3.1859 14.4486 3.1859 15.9 GPRESSAVG: 44000 -47.0022 2.23621 13.9579 3.83818 75.7603 4.29258 12.887 4.95981 14.3645 TIMING: 44000 CPU: 375.96, 0.008464/step Wall: 375.96, 0.008464/step, 0.131662 hours remaining, 3868.359375 MB of memory in use. ENERGY: 44000 1919.9634 10408.1247 6873.6977 89.1232 -67722.5447 -671.3991 0.0000 0.0000 21835.0281 -27268.0067 308.6138 -49103.0348 -27078.8682 310.9443 -56.0362 -36.3961 310252.8683 14.0502 14.3742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 -139.135 129.408 -479.868 129.408 -135.881 -9.84245 -479.868 -9.84245 -223.57 GPRESSURE: 44500 -139.814 273.689 -339.073 270.482 19.1175 -174.928 -593.607 -195.475 -303.267 PRESSAVG: 44500 -142.811 15.069 -39.7624 15.069 -6.8927 39.9896 -39.7624 39.9896 10.0613 GPRESSAVG: 44500 -141.876 15.3939 -41.2413 14.0287 -5.43061 39.4029 -41.0373 40.9181 8.96698 TIMING: 44500 CPU: 380.222, 0.00852455/step Wall: 380.222, 0.00852455/step, 0.13142 hours remaining, 3868.359375 MB of memory in use. ENERGY: 44500 1872.1022 10407.5847 6888.3164 83.1122 -67350.3142 -951.3131 0.0000 0.0000 21774.7358 -27275.7760 307.7616 -49050.5118 -27226.6380 311.0163 -166.1956 -141.3209 309532.3192 -46.5475 -46.1132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 385.408 LDB: ============== END OF LOAD BALANCING =============== 385.408 LDB: =============== DONE WITH MIGRATION ================ 385.409 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 385.749 LDB: Largest compute 151 load 0.039089 is 13.1% of average load 0.298184 LDB: Average compute 0.010268 is 3.4% of average load 0.298184 LDB: TIME 385.752 LOAD: AVG 0.298184 MAX 0.324061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.36 MB LDB: TIME 385.754 LOAD: AVG 0.298184 MAX 0.324061 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: TIME 385.758 LOAD: AVG 0.298184 MAX 0.31452 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: ============== END OF LOAD BALANCING =============== 385.761 LDB: =============== DONE WITH MIGRATION ================ 385.764 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 -32.5892 99.1045 47.8294 99.1045 -201.233 183.631 47.8294 183.631 -404.204 GPRESSURE: 45000 -120.755 -35.2175 97.7564 312.06 -190.454 164.505 2.93269 242.615 -219.081 PRESSAVG: 45000 -110.844 -32.4029 -58.7798 -32.4029 -79.9073 -5.00149 -58.7798 -5.00149 -14.0686 GPRESSAVG: 45000 -109.652 -32.8124 -60.2727 -30.8598 -81.0365 -6.15442 -59.4717 -3.52824 -14.5268 TIMING: 45000 CPU: 384.513, 0.00858061/step Wall: 384.513, 0.00858062/step, 0.131093 hours remaining, 3868.359375 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 1890.6822 10321.7617 6891.8923 86.9191 -67637.9649 -748.8215 0.0000 0.0000 22101.8058 -27093.7253 312.3844 -49195.5311 -26860.2331 309.7533 -212.6755 -176.7634 310175.1824 -68.2733 -68.4050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -427.049 -46.2968 -314.379 -46.2968 -347.724 -214.772 -314.379 -214.772 -451.796 GPRESSURE: 45500 -435.433 61.1945 -266.516 38.6501 -343.904 -171.616 -22.9904 -93.2934 -419.964 PRESSAVG: 45500 -86.2965 47.8865 -38.3689 47.8865 -58.8207 -6.21169 -38.3689 -6.21169 -3.89107 GPRESSAVG: 45500 -86.3613 47.9748 -39.9589 50.234 -57.5513 -3.77412 -38.6548 -6.44927 -3.37161 TIMING: 45500 CPU: 388.78, 0.00853412/step Wall: 388.78, 0.00853412/step, 0.129197 hours remaining, 3868.359375 MB of memory in use. ENERGY: 45500 1911.3523 10414.4864 6920.9793 89.3508 -67469.7538 -877.7469 0.0000 0.0000 21907.6706 -27103.6612 309.6405 -49011.3318 -26935.7060 311.2661 -408.8559 -399.7672 311375.9459 -49.6694 -49.0947 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 234.216 77.9026 -478.884 77.9026 -526.174 13.4029 -478.884 13.4029 124.264 GPRESSURE: 46000 334.693 16.4932 -502.626 154.999 -418.06 60.7027 -358.774 116.508 86.4603 PRESSAVG: 46000 -69.2616 45.2057 -13.7835 45.2057 -19.9132 50.3394 -13.7835 50.3394 -3.0214 GPRESSAVG: 46000 -68.8654 43.6866 -13.8159 45.3185 -20.2778 53.2749 -14.5554 50.285 -4.17795 TIMING: 46000 CPU: 393.114, 0.00866895/step Wall: 393.114, 0.00866895/step, 0.130034 hours remaining, 3868.359375 MB of memory in use. ENERGY: 46000 1886.9612 10344.5250 6885.7363 91.7841 -67821.7236 -600.0579 0.0000 0.0000 22031.3501 -27181.4248 311.3886 -49212.7748 -26923.2922 310.2279 -55.8980 1.0314 311342.0436 -30.7321 -31.1071 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 -96.2999 -147.027 -16.4368 -147.027 172.849 508.144 -16.4368 508.144 170.929 GPRESSURE: 46500 58.9129 -87.9304 42.4719 -67.4368 232.846 577.256 161.1 273.741 48.7557 PRESSAVG: 46500 37.3988 -26.1174 5.17477 -26.1174 74.2674 17.2173 5.17477 17.2173 0.712695 GPRESSAVG: 46500 37.8127 -26.4374 4.37901 -26.1816 76.0074 16.5863 5.15283 15.9489 -0.381305 TIMING: 46500 CPU: 397.413, 0.00859683/step Wall: 397.413, 0.00859683/step, 0.127758 hours remaining, 3868.359375 MB of memory in use. ENERGY: 46500 1842.6508 10223.0226 6927.0079 88.1588 -67717.8939 -536.3245 0.0000 0.0000 22071.0981 -27102.2803 311.9504 -49173.3783 -26787.6483 309.5155 82.4929 113.5049 311290.6765 37.4596 37.8129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 399.197 LDB: ============== END OF LOAD BALANCING =============== 399.197 LDB: =============== DONE WITH MIGRATION ================ 399.198 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 399.537 LDB: Largest compute 2944 load 0.041791 is 14.0% of average load 0.298491 LDB: Average compute 0.010259 is 3.4% of average load 0.298491 LDB: TIME 399.54 LOAD: AVG 0.298491 MAX 0.322851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.36 MB LDB: TIME 399.542 LOAD: AVG 0.298491 MAX 0.322851 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: TIME 399.545 LOAD: AVG 0.298491 MAX 0.314904 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: ============== END OF LOAD BALANCING =============== 399.548 LDB: =============== DONE WITH MIGRATION ================ 399.549 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 123.731 -3.87158 351.938 -3.87158 -440.02 -324.506 351.938 -324.506 76.2318 GPRESSURE: 47000 -3.98034 35.6992 438.307 32.3209 -368.746 -220.483 110.028 -231.706 123.603 PRESSAVG: 47000 -35.3419 68.0523 -35.7759 68.0523 -1.24374 -41.8495 -35.7759 -41.8495 -4.38098 GPRESSAVG: 47000 -34.4567 67.9103 -35.7777 66.8511 -2.98387 -40.9833 -34.2457 -41.2608 -4.98263 TIMING: 47000 CPU: 401.688, 0.00855003/step Wall: 401.688, 0.00855003/step, 0.125876 hours remaining, 3868.359375 MB of memory in use. ENERGY: 47000 1896.0995 10256.1565 6962.7361 81.9957 -67686.8896 -738.7563 0.0000 0.0000 22033.2487 -27195.4093 311.4154 -49228.6580 -27073.1962 310.1110 -80.0188 -83.0409 311856.3155 -13.6555 -14.1411 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 121.124 -28.373 -405.779 -28.373 -690.741 -20.0649 -405.779 -20.0649 -437.263 GPRESSURE: 47500 184.48 159.298 -400.206 73.7666 -502.955 24.6292 -428.026 -240.857 -518.895 PRESSAVG: 47500 -121.427 95.2798 -22.1634 95.2798 -126.069 -8.65476 -22.1634 -8.65476 -15.1376 GPRESSAVG: 47500 -122.525 94.6736 -21.4741 96.6731 -126.63 -8.84753 -20.7103 -8.93323 -13.9111 TIMING: 47500 CPU: 405.945, 0.0085142/step Wall: 405.945, 0.0085142/step, 0.124165 hours remaining, 3868.359375 MB of memory in use. ENERGY: 47500 1881.7301 10261.6949 6929.5883 82.3813 -67647.6749 -688.9259 0.0000 0.0000 22139.8476 -27041.3585 312.9221 -49181.2061 -26879.9525 310.6312 -335.6264 -279.1236 312712.2087 -87.5446 -87.6888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 168.523 191.566 -92.3968 191.566 -110.509 -250.737 -92.3968 -250.737 270.452 GPRESSURE: 48000 146.028 241.424 -198.704 45.2415 -65.4809 -277.968 36.1773 -225.25 293.169 PRESSAVG: 48000 -49.3958 48.4197 -84.2876 48.4197 -204.275 52.8223 -84.2876 52.8223 1.82301 GPRESSAVG: 48000 -48.1559 48.5295 -84.0523 46.8348 -204.53 53.6617 -85.8359 53.8535 2.91376 TIMING: 48000 CPU: 410.207, 0.0085236/step Wall: 410.207, 0.0085236/step, 0.123119 hours remaining, 3868.359375 MB of memory in use. ENERGY: 48000 1910.1774 10370.8157 6894.2381 70.9395 -67509.4173 -824.2281 0.0000 0.0000 22137.4365 -26950.0383 312.8880 -49087.4748 -26756.7535 311.0557 109.4888 124.5718 310713.6258 -83.9494 -83.2574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 412.835 LDB: ============== END OF LOAD BALANCING =============== 412.835 LDB: =============== DONE WITH MIGRATION ================ 412.836 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 413.176 LDB: Largest compute 732 load 0.039984 is 13.4% of average load 0.298895 LDB: Average compute 0.010269 is 3.4% of average load 0.298895 LDB: TIME 413.179 LOAD: AVG 0.298895 MAX 0.324536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.36 MB LDB: TIME 413.181 LOAD: AVG 0.298895 MAX 0.324536 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: TIME 413.184 LOAD: AVG 0.298895 MAX 0.31491 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: ============== END OF LOAD BALANCING =============== 413.186 LDB: =============== DONE WITH MIGRATION ================ 413.189 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 309.787 -100.317 83.8942 -100.317 -460.197 125.085 83.8942 125.085 -249.486 GPRESSURE: 48500 350.246 -5.6659 -3.21509 -48.6658 -454.99 313.228 46.209 26.1856 -272.238 PRESSAVG: 48500 -77.4358 8.58777 -55.2154 8.58777 -125.029 10.3222 -55.2154 10.3222 1.16366 GPRESSAVG: 48500 -79.8884 9.54357 -52.8566 10.1564 -124.626 9.51908 -55.5659 11.1924 1.54626 TIMING: 48500 CPU: 414.47, 0.00852646/step Wall: 414.47, 0.00852646/step, 0.121976 hours remaining, 3868.359375 MB of memory in use. ENERGY: 48500 1843.9486 10417.6251 6912.0097 83.2936 -67646.7248 -756.7986 0.0000 0.0000 22065.5788 -27081.0676 311.8724 -49146.6464 -26916.1616 311.8548 -133.2986 -125.6606 311422.6949 -67.1004 -67.6561 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 408.658 -8.66409 81.0552 -8.66409 -139.097 138.656 81.0552 138.656 677.577 GPRESSURE: 49000 441.51 84.2047 59.2793 43.7466 111.398 143.52 158.47 28.8011 488.982 PRESSAVG: 49000 -116.137 2.99803 -9.20275 2.99803 -69.1934 -30.0826 -9.20275 -30.0826 5.52357 GPRESSAVG: 49000 -115.711 1.59777 -9.47296 2.00915 -68.1821 -30.1474 -9.40519 -30.2397 4.74656 TIMING: 49000 CPU: 418.742, 0.00854408/step Wall: 418.742, 0.00854408/step, 0.121041 hours remaining, 3868.359375 MB of memory in use. ENERGY: 49000 1834.2953 10251.2934 6918.6425 77.3917 -68299.7181 -256.0230 0.0000 0.0000 21943.1246 -27530.9936 310.1416 -49474.1182 -27398.8753 310.4574 315.7129 347.2969 310831.5747 -59.9356 -59.7154 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 -29.3086 332.21 304.948 332.21 -182.23 394.275 304.948 394.275 318.939 GPRESSURE: 49500 -36.5867 208.449 293.36 234.092 -190.676 286.931 99.2244 421.457 419.812 PRESSAVG: 49500 -52.7022 77.6784 48.0392 77.6784 44.3842 1.23337 48.0392 1.23337 8.0928 GPRESSAVG: 49500 -54.9957 76.2498 48.8913 75.9415 44.3262 2.86902 46.6576 1.92204 7.48511 TIMING: 49500 CPU: 423.012, 0.00854012/step Wall: 423.012, 0.00854011/step, 0.119799 hours remaining, 3868.359375 MB of memory in use. ENERGY: 49500 1858.2097 10304.5906 6905.6951 84.5283 -67954.4952 -672.1438 0.0000 0.0000 22048.7622 -27424.8532 311.6347 -49473.6154 -27252.9519 309.7760 35.8003 64.1831 310588.3078 -0.0751 -1.0615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 426.496 LDB: ============== END OF LOAD BALANCING =============== 426.496 LDB: =============== DONE WITH MIGRATION ================ 426.497 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 426.841 LDB: Largest compute 155 load 0.041095 is 13.8% of average load 0.298872 LDB: Average compute 0.010253 is 3.4% of average load 0.298872 LDB: TIME 426.844 LOAD: AVG 0.298872 MAX 0.33011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.36 MB LDB: TIME 426.846 LOAD: AVG 0.298872 MAX 0.33011 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: TIME 426.851 LOAD: AVG 0.298872 MAX 0.315142 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: ============== END OF LOAD BALANCING =============== 426.853 LDB: =============== DONE WITH MIGRATION ================ 426.856 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 -304.642 110.028 -56.7595 110.028 -62.4809 -179.926 -56.7595 -179.926 -469.601 GPRESSURE: 50000 -357.19 -45.9573 6.59326 150.96 55.5075 -178.86 -145.115 -114.002 -416.879 PRESSAVG: 50000 79.2366 92.1728 55.2285 92.1728 -18.2593 -4.51357 55.2285 -4.51357 2.76577 GPRESSAVG: 50000 78.6518 91.3661 56.7657 91.6387 -17.8627 -2.8466 53.5001 -4.7374 5.66835 TIMING: 50000 CPU: 427.279, 0.00853359/step Wall: 427.279, 0.00853359/step, 0.118522 hours remaining, 3868.359375 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 1941.1594 10401.6545 6878.7576 85.4162 -67931.9859 -490.8319 0.0000 0.0000 22009.2189 -27106.6113 311.0758 -49115.8302 -26779.2290 309.6707 -278.9081 -239.5203 312071.3501 21.2477 22.1525 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 -589.911 281.945 -55.4733 281.945 21.2637 -131.92 -55.4733 -131.92 -801.283 GPRESSURE: 50500 -721.08 319.301 97.7323 182.441 -24.4048 -6.28057 -142.97 -44.6178 -626.939 PRESSAVG: 50500 44.0252 12.8334 -2.6732 12.8334 -6.56669 25.8515 -2.6732 25.8515 8.38447 GPRESSAVG: 50500 44.4497 12.322 -2.10677 11.2268 -7.53478 26.0478 -1.08029 25.9337 9.77937 TIMING: 50500 CPU: 431.508, 0.00845857/step Wall: 431.508, 0.00845857/step, 0.116305 hours remaining, 3868.359375 MB of memory in use. ENERGY: 50500 1878.5780 10385.0137 6869.0512 91.8781 -67882.1061 -685.0910 0.0000 0.0000 21734.7107 -27607.9654 307.1959 -49342.6761 -27640.0405 310.8396 -456.6434 -457.4746 311020.7230 15.2810 15.5648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 -41.7944 156.512 151.498 156.512 14.2304 -179.805 151.498 -179.805 -442.281 GPRESSURE: 51000 -296.465 185.419 160.524 131.361 218.897 -370.768 216.513 -105.749 -355.15 PRESSAVG: 51000 -21.6906 5.36092 -18.3467 5.36092 -103.673 34.8788 -18.3467 34.8788 3.22592 GPRESSAVG: 51000 -20.8566 4.33135 -18.1422 6.35613 -103.172 34.8377 -18.0533 35.1957 4.99478 TIMING: 51000 CPU: 435.751, 0.0084865/step Wall: 435.751, 0.0084865/step, 0.115511 hours remaining, 3868.359375 MB of memory in use. ENERGY: 51000 1834.9216 10337.5894 6836.7603 74.4119 -67852.6355 -629.4676 0.0000 0.0000 21664.3311 -27734.0890 306.2012 -49398.4201 -27618.8568 307.6230 -156.6149 -144.2395 311788.7951 -40.7125 -39.6779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 440.086 LDB: ============== END OF LOAD BALANCING =============== 440.086 LDB: =============== DONE WITH MIGRATION ================ 440.088 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 440.427 LDB: Largest compute 3145 load 0.039775 is 13.3% of average load 0.298342 LDB: Average compute 0.010253 is 3.4% of average load 0.298342 LDB: TIME 440.43 LOAD: AVG 0.298342 MAX 0.326258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.36 MB LDB: TIME 440.432 LOAD: AVG 0.298342 MAX 0.326258 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: TIME 440.436 LOAD: AVG 0.298342 MAX 0.314788 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3868.36 MB LDB: ============== END OF LOAD BALANCING =============== 440.438 LDB: =============== DONE WITH MIGRATION ================ 440.44 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 -234.582 18.7153 -123.011 18.7153 -27.9832 556.572 -123.011 556.572 -589.27 GPRESSURE: 51500 -323.022 -71.9591 -133.777 56.6275 18.5767 641.062 89.4376 663.87 -507.279 PRESSAVG: 51500 -87.414 26.0939 22.916 26.0939 -188.336 -13.9753 22.916 -13.9753 17.0781 GPRESSAVG: 51500 -86.0432 23.5958 22.9552 29.0217 -187.267 -10.3038 21.6205 -12.1265 15.8638 TIMING: 51500 CPU: 440.027, 0.00855232/step Wall: 440.027, 0.00855232/step, 0.115219 hours remaining, 3868.359375 MB of memory in use. ENERGY: 51500 1933.4903 10302.7297 6859.7853 78.4099 -67735.2262 -751.7269 0.0000 0.0000 21886.6141 -27425.9238 309.3429 -49312.5379 -27308.8499 308.9961 -283.9450 -270.5748 310263.7785 -86.2239 -85.8154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 -277.399 174.258 -62.1128 174.258 110.051 -127.421 -62.1128 -127.421 547.809 GPRESSURE: 52000 -309.523 75.2147 -223.261 0.251375 268.93 -180.955 -5.71692 -85.1372 443.931 PRESSAVG: 52000 -73.3842 33.4463 -25.455 33.4463 -46.999 -32.36 -25.455 -32.36 -18.13 GPRESSAVG: 52000 -74.5831 32.4059 -23.7087 34.7131 -47.3301 -32.6551 -24.5325 -32.4581 -16.7365 TIMING: 52000 CPU: 444.299, 0.00854248/step Wall: 444.299, 0.00854248/step, 0.1139 hours remaining, 3868.359375 MB of memory in use. ENERGY: 52000 1836.6269 10443.3196 6878.7136 90.6171 -68108.1369 -467.3550 0.0000 0.0000 21880.7607 -27445.4540 309.2602 -49326.2147 -27354.6774 309.5538 126.8203 134.4459 310844.9263 -46.1711 -46.2166 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 -219.844 -312.487 73.1725 -312.487 309.545 360.094 73.1725 360.094 144.873 GPRESSURE: 52500 -156.318 -248.887 -6.30971 -186.228 248.064 373.379 128.77 331.883 160.12 PRESSAVG: 52500 -103.552 -53.0305 -16.0869 -53.0305 5.23041 -55.4064 -16.0869 -55.4064 22.4716 GPRESSAVG: 52500 -103.325 -50.5736 -18.1442 -55.04 4.13888 -54.3919 -17.7416 -56.6999 21.4794 TIMING: 52500 CPU: 448.54, 0.00848328/step Wall: 448.54, 0.00848328/step, 0.111932 hours remaining, 3874.359375 MB of memory in use. ENERGY: 52500 1888.1988 10414.1803 6921.9713 87.4040 -67907.8773 -520.0645 0.0000 0.0000 22003.7132 -27112.4742 310.9980 -49116.1874 -26931.5651 310.2853 78.1915 83.9555 310391.5658 -25.2834 -25.9021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 453.735 LDB: ============== END OF LOAD BALANCING =============== 453.735 LDB: =============== DONE WITH MIGRATION ================ 453.736 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 454.076 LDB: Largest compute 3136 load 0.037602 is 12.6% of average load 0.297618 LDB: Average compute 0.010227 is 3.4% of average load 0.297618 LDB: TIME 454.078 LOAD: AVG 0.297618 MAX 0.320776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.36 MB LDB: TIME 454.081 LOAD: AVG 0.297618 MAX 0.320776 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3874.36 MB LDB: TIME 454.085 LOAD: AVG 0.297618 MAX 0.313995 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: ============== END OF LOAD BALANCING =============== 454.088 LDB: =============== DONE WITH MIGRATION ================ 454.09 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 366.975 -409.51 -414.914 -409.51 528.658 329.447 -414.914 329.447 40.6369 GPRESSURE: 53000 383.735 -215.772 -305.994 -295.227 714.771 350.623 -405.576 239.464 -46.7658 PRESSAVG: 53000 -9.76783 16.0314 -48.2702 16.0314 -58.958 -47.7147 -48.2702 -47.7147 -11.9788 GPRESSAVG: 53000 -8.06113 17.0768 -48.8189 15.4321 -56.4435 -45.1411 -47.3529 -48.2568 -11.2924 TIMING: 53000 CPU: 452.83, 0.00857877/step Wall: 452.83, 0.00857877/step, 0.112001 hours remaining, 3874.359375 MB of memory in use. ENERGY: 53000 1860.4107 10338.3194 6978.0107 84.3210 -68023.2822 -409.2348 0.0000 0.0000 21938.9872 -27232.4680 310.0832 -49171.4552 -26978.7637 310.3086 312.0898 350.5802 311139.1910 -26.9016 -25.2657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 287.897 -26.4935 268.754 -26.4935 200.835 29.566 268.754 29.566 471.761 GPRESSURE: 53500 253.522 -57.9332 430.505 -75.0932 329.298 92.9198 316.356 43.8533 510.903 PRESSAVG: 53500 -70.4072 44.3665 -81.1533 44.3665 -64.3189 -55.3857 -81.1533 -55.3857 7.19146 GPRESSAVG: 53500 -70.3861 44.421 -81.3918 45.7497 -65.4064 -55.2615 -80.7988 -54.606 9.24879 TIMING: 53500 CPU: 457.103, 0.00854766/step Wall: 457.103, 0.00854766/step, 0.110407 hours remaining, 3874.359375 MB of memory in use. ENERGY: 53500 1883.3628 10184.3601 6930.6827 80.7624 -67703.8144 -642.6171 0.0000 0.0000 22098.6166 -27168.6470 312.3393 -49267.2636 -26911.9790 310.3849 320.1642 364.5741 310917.3975 -42.5116 -42.1812 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 236.715 -240.668 42.024 -240.668 390.592 -318.844 42.024 -318.844 145.188 GPRESSURE: 54000 155.49 -212.42 185.54 -230.542 449.679 -462.607 117.79 -240.611 225.942 PRESSAVG: 54000 -27.1309 62.8208 7.46843 62.8208 4.53106 -33.8091 7.46843 -33.8091 11.7191 GPRESSAVG: 54000 -28.1932 62.7297 5.33217 62.8365 4.89945 -33.8558 9.93011 -31.5007 12.4221 TIMING: 54000 CPU: 461.36, 0.00851281/step Wall: 461.36, 0.00851281/step, 0.108775 hours remaining, 3874.359375 MB of memory in use. ENERGY: 54000 1855.3011 10283.6950 6854.1238 82.6695 -67794.5284 -641.1737 0.0000 0.0000 22011.2276 -27348.6851 311.1042 -49359.9127 -27134.3028 310.0636 257.4987 277.0369 310673.9366 -3.6269 -3.6239 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 -222.995 156.288 -383.771 156.288 -713.263 -132.471 -383.771 -132.471 -450.344 GPRESSURE: 54500 -198.499 218.151 -338.157 163.614 -624.985 -89.0851 -306.279 -35.9225 -422.984 PRESSAVG: 54500 -141.628 37.5187 35.9357 37.5187 58.7771 -1.90221 35.9357 -1.90221 -18.4599 GPRESSAVG: 54500 -144.616 38.6898 33.1553 38.6065 58.8389 -1.90761 36.5633 -1.98011 -17.3385 TIMING: 54500 CPU: 465.596, 0.00847293/step Wall: 465.596, 0.00847293/step, 0.107088 hours remaining, 3874.359375 MB of memory in use. ENERGY: 54500 1892.4055 10419.6086 6824.7498 85.8762 -67848.2778 -658.5813 0.0000 0.0000 21894.7706 -27389.4485 309.4582 -49284.2190 -27206.2767 308.9208 -462.2004 -415.4893 310694.0238 -33.7703 -34.3719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 467.378 LDB: ============== END OF LOAD BALANCING =============== 467.378 LDB: =============== DONE WITH MIGRATION ================ 467.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 467.717 LDB: Largest compute 130 load 0.038903 is 13.1% of average load 0.297903 LDB: Average compute 0.010267 is 3.4% of average load 0.297903 LDB: TIME 467.72 LOAD: AVG 0.297903 MAX 0.331615 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.36 MB LDB: TIME 467.722 LOAD: AVG 0.297903 MAX 0.331615 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: TIME 467.727 LOAD: AVG 0.297903 MAX 0.314331 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: ============== END OF LOAD BALANCING =============== 467.729 LDB: =============== DONE WITH MIGRATION ================ 467.732 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 -18.7471 -230.805 71.8169 -230.805 -650.098 482.635 71.8169 482.635 -240.053 GPRESSURE: 55000 56.0608 -179.7 171.166 -148.068 -580.189 351.77 278.737 451.975 -361.783 PRESSAVG: 55000 72.8738 87.4338 7.2888 87.4338 136.123 -18.1541 7.2888 -18.1541 13.5737 GPRESSAVG: 55000 72.9362 86.7309 6.43352 88.2464 135.015 -18.2572 7.55717 -17.9305 12.689 TIMING: 55000 CPU: 469.869, 0.00854433/step Wall: 469.868, 0.00854432/step, 0.106804 hours remaining, 3874.359375 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 1883.5678 10337.6749 6936.7252 84.3081 -67884.5673 -576.1425 0.0000 0.0000 21798.7064 -27419.7273 308.1004 -49218.4337 -27352.0970 310.7198 -302.9659 -295.3040 310297.6066 74.1903 73.5467 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 -343.441 15.7053 132.275 15.7053 300.831 102.299 132.275 102.299 376.587 GPRESSURE: 55500 -234.875 106.524 206.69 105.545 249.253 85.521 220.607 -43.9478 422.191 PRESSAVG: 55500 135.569 59.4094 24.3551 59.4094 39.2048 11.105 24.3551 11.105 -17.4895 GPRESSAVG: 55500 136.906 59.5045 26.0188 58.5051 40.4155 11.9858 23.7077 11.0482 -16.4943 TIMING: 55500 CPU: 474.167, 0.0085966/step Wall: 474.167, 0.0085966/step, 0.106264 hours remaining, 3874.359375 MB of memory in use. ENERGY: 55500 1846.1529 10388.4817 6930.3776 70.7908 -67900.2700 -511.6708 0.0000 0.0000 21800.7636 -27375.3741 308.1295 -49176.1378 -27204.6461 310.5944 111.3257 145.5228 310646.9508 52.4282 53.6091 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 -587.507 289.225 -148.273 289.225 -107.945 -71.3446 -148.273 -71.3446 212.698 GPRESSURE: 56000 -518.693 401.307 -219.85 364.617 -109.044 95.5167 -109.499 175.136 184.213 PRESSAVG: 56000 -104.73 34.0002 -21.9556 34.0002 -72.493 7.08442 -21.9556 7.08442 -4.68529 GPRESSAVG: 56000 -102.919 34.5885 -20.9263 36.5808 -72.6284 6.9988 -22.2917 4.27598 -4.9629 TIMING: 56000 CPU: 479.303, 0.0102733/step Wall: 479.303, 0.0102733/step, 0.125562 hours remaining, 3874.359375 MB of memory in use. ENERGY: 56000 1856.6868 10329.7555 6899.1435 78.1240 -67655.4633 -876.3654 0.0000 0.0000 21853.9655 -27514.1533 308.8815 -49368.1188 -27379.7176 309.3603 -160.9182 -147.8416 310993.3684 -60.6361 -60.1701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 481.937 LDB: ============== END OF LOAD BALANCING =============== 481.937 LDB: =============== DONE WITH MIGRATION ================ 481.938 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 482.276 LDB: Largest compute 151 load 0.038334 is 12.8% of average load 0.298400 LDB: Average compute 0.010275 is 3.4% of average load 0.298400 LDB: TIME 482.279 LOAD: AVG 0.2984 MAX 0.327646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.36 MB LDB: TIME 482.281 LOAD: AVG 0.2984 MAX 0.327646 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: TIME 482.285 LOAD: AVG 0.2984 MAX 0.31485 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: ============== END OF LOAD BALANCING =============== 482.287 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 482.29 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 -5.73275 29.1033 -93.3187 29.1033 153.534 -739.332 -93.3187 -739.332 121.966 GPRESSURE: 56500 -48.2377 -163.441 -35.6569 216.47 154.085 -583.046 -53.2828 -556.458 178.556 PRESSAVG: 56500 15.0153 52.9572 -31.9729 52.9572 -66.6647 -46.6635 -31.9729 -46.6635 10.4959 GPRESSAVG: 56500 15.5402 54.5402 -32.6579 52.7915 -65.3024 -45.1989 -31.4555 -46.4598 12.2935 TIMING: 56500 CPU: 483.579, 0.00855151/step Wall: 483.579, 0.00855151/step, 0.103331 hours remaining, 3874.359375 MB of memory in use. ENERGY: 56500 1868.4705 10411.9899 6853.6424 76.8985 -67721.5854 -586.3513 0.0000 0.0000 21849.4950 -27247.4404 308.8183 -49096.9354 -27121.6747 309.4550 89.9224 94.8010 311544.7096 -13.7178 -12.4895 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 72.0113 62.8034 -187.971 62.8034 -529.797 71.9415 -187.971 71.9415 162.498 GPRESSURE: 57000 98.1979 -5.59178 -293.443 22.5626 -509.962 32.3005 -115.577 78.5123 172.08 PRESSAVG: 57000 121.255 33.7404 34.9445 33.7404 -117.081 -13.0878 34.9445 -13.0878 -2.93985 GPRESSAVG: 57000 121.009 32.1411 33.1429 35.2302 -116.159 -11.9385 35.8062 -12.2857 -2.15325 TIMING: 57000 CPU: 487.878, 0.00859843/step Wall: 487.878, 0.00859843/step, 0.102703 hours remaining, 3874.359375 MB of memory in use. ENERGY: 57000 1863.7584 10283.9128 6916.7957 84.2162 -67785.1559 -677.2351 0.0000 0.0000 22038.7518 -27274.9561 311.4932 -49313.7079 -27053.0420 309.7191 -98.4292 -79.8946 310571.1001 0.4113 0.8990 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 82.2711 -140.75 70.534 -140.75 -205.485 -222.906 70.534 -222.906 450.532 GPRESSURE: 57500 29.3145 15.5063 80.3173 -248.833 -65.1433 -100.485 17.4924 -201.417 468.285 PRESSAVG: 57500 -71.9078 40.4862 -19.6531 40.4862 -78.4824 -26.0581 -19.6531 -26.0581 6.89454 GPRESSAVG: 57500 -70.6466 40.6349 -18.5229 42.7248 -80.1024 -26.4819 -19.9863 -25.8226 7.1755 TIMING: 57500 CPU: 492.156, 0.0085559/step Wall: 492.156, 0.00855589/step, 0.101007 hours remaining, 3874.359375 MB of memory in use. ENERGY: 57500 1836.8979 10279.2083 6898.0630 75.8378 -67565.9099 -666.9170 0.0000 0.0000 21966.7574 -27176.0624 310.4757 -49142.8198 -27048.1112 310.9773 109.1059 144.1520 311236.7654 -47.8319 -47.8578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 495.649 LDB: ============== END OF LOAD BALANCING =============== 495.649 LDB: =============== DONE WITH MIGRATION ================ 495.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 495.989 LDB: Largest compute 784 load 0.039660 is 13.3% of average load 0.298039 LDB: Average compute 0.010260 is 3.4% of average load 0.298039 LDB: TIME 495.992 LOAD: AVG 0.298039 MAX 0.32742 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.36 MB LDB: TIME 495.994 LOAD: AVG 0.298039 MAX 0.32742 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: TIME 495.998 LOAD: AVG 0.298039 MAX 0.314467 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: ============== END OF LOAD BALANCING =============== 496.001 LDB: =============== DONE WITH MIGRATION ================ 496.004 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 -111.575 -387.883 -117.838 -387.883 284.083 -252.489 -117.838 -252.489 295.983 GPRESSURE: 58000 -95.4642 -610.047 -110.97 -418.591 386.288 -293.04 -98.6039 -158.566 193.194 PRESSAVG: 58000 -42.8978 -23.2311 -47.6888 -23.2311 -42.4093 -27.415 -47.6888 -27.415 19.9013 GPRESSAVG: 58000 -42.0973 -22.4755 -47.5803 -24.0668 -41.369 -26.5537 -46.9092 -29.9442 19.5522 TIMING: 58000 CPU: 496.424, 0.00853567/step Wall: 496.424, 0.00853568/step, 0.0995829 hours remaining, 3874.359375 MB of memory in use. ENERGY: 58000 1853.2217 10456.8296 6914.0603 88.2807 -67676.8534 -634.6215 0.0000 0.0000 21913.9656 -27085.1169 309.7295 -48999.0825 -26912.3078 309.5443 156.1637 161.3394 311348.2757 -21.8019 -21.3047 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 484.397 -146.061 -717.455 -146.061 -86.9265 159.099 -717.455 159.099 128.655 GPRESSURE: 58500 573.089 -110.686 -596.813 -46.7802 -92.6942 169.857 -331.731 121.848 144.546 PRESSAVG: 58500 -52.4414 -11.4471 -14.3705 -11.4471 -27.5011 8.72397 -14.3705 8.72397 -1.8091 GPRESSAVG: 58500 -51.8034 -10.6514 -14.8564 -11.4959 -27.5419 10.7849 -13.3808 8.72465 -1.27324 TIMING: 58500 CPU: 500.704, 0.00856039/step Wall: 500.704, 0.00856039/step, 0.0986822 hours remaining, 3874.359375 MB of memory in use. ENERGY: 58500 1803.4096 10333.2980 6895.8236 88.4246 -67620.1492 -711.7307 0.0000 0.0000 21723.9627 -27486.9614 307.0440 -49210.9241 -27392.3944 309.5493 175.3749 208.3138 311443.9910 -27.2505 -26.8729 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 195.967 -227.845 69.3385 -227.845 654.199 -86.36 69.3385 -86.36 -331.728 GPRESSURE: 59000 109.71 -209.857 172.51 -136.686 625.217 -10.5804 235.394 4.35129 -170.498 PRESSAVG: 59000 -85.1398 -11.1607 -13.1236 -11.1607 -47.9349 14.5442 -13.1236 14.5442 -11.5265 GPRESSAVG: 59000 -84.544 -12.0783 -13.457 -11.8039 -46.4308 13.0395 -11.9807 13.3948 -11.5306 TIMING: 59000 CPU: 504.953, 0.00849658/step Wall: 504.953, 0.00849658/step, 0.0967666 hours remaining, 3874.359375 MB of memory in use. ENERGY: 59000 1889.6226 10327.5953 6912.8744 80.0070 -67636.7293 -657.1889 0.0000 0.0000 21843.0177 -27240.8011 308.7267 -49083.8189 -27147.6541 309.9541 172.8127 188.1430 312040.8912 -48.2004 -47.5018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 509.291 LDB: ============== END OF LOAD BALANCING =============== 509.291 LDB: =============== DONE WITH MIGRATION ================ 509.292 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 509.638 LDB: Largest compute 666 load 0.039682 is 13.3% of average load 0.299037 LDB: Average compute 0.010252 is 3.4% of average load 0.299037 LDB: TIME 509.641 LOAD: AVG 0.299037 MAX 0.341669 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.36 MB LDB: TIME 509.644 LOAD: AVG 0.299037 MAX 0.341669 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: TIME 509.647 LOAD: AVG 0.299037 MAX 0.315432 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: ============== END OF LOAD BALANCING =============== 509.65 LDB: =============== DONE WITH MIGRATION ================ 509.653 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 443.944 -247.13 205.434 -247.13 351.936 -340.419 205.434 -340.419 131.635 GPRESSURE: 59500 532.886 -106.886 80.8268 -262.803 203.481 -348.073 232.881 -150.998 211.355 PRESSAVG: 59500 16.606 -36.4049 11.91 -36.4049 -156.707 -33.738 11.91 -33.738 1.77667 GPRESSAVG: 59500 18.598 -36.8207 13.0537 -37.4351 -158.08 -35.1462 11.8667 -33.9586 1.78914 TIMING: 59500 CPU: 509.237, 0.00856961/step Wall: 509.237, 0.00856961/step, 0.0964081 hours remaining, 3874.359375 MB of memory in use. ENERGY: 59500 1825.4472 10393.6087 6832.8329 90.9546 -67928.1344 -608.9190 0.0000 0.0000 21948.1155 -27446.0945 310.2122 -49394.2101 -27241.6165 309.4946 309.1717 315.9072 310716.8840 -46.1082 -45.8975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 -98.9329 -345.729 374.513 -345.729 -187.402 -126.282 374.513 -126.282 -280.915 GPRESSURE: 60000 -136.033 -176.201 397.689 -343.977 -68.7413 -55.1606 383.403 -136.106 -329.802 PRESSAVG: 60000 -58.4945 27.2198 5.37852 27.2198 -33.4466 37.9366 5.37852 37.9366 -3.93999 GPRESSAVG: 60000 -59.9158 27.8423 4.70136 25.7877 -32.4805 38.2251 5.63509 38.1316 -3.51819 TIMING: 60000 CPU: 513.494, 0.00851238/step Wall: 513.494, 0.00851237/step, 0.0945819 hours remaining, 3874.359375 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 1861.4079 10287.0706 6896.8153 84.5263 -68054.9542 -581.5461 0.0000 0.0000 22094.4111 -27412.2691 312.2799 -49506.6802 -27102.2080 309.0481 -189.0833 -178.1919 311338.2449 -31.9604 -31.9715 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 63.9687 175.107 -348.225 175.107 87.6639 -233.851 -348.225 -233.851 316.13 GPRESSURE: 60500 6.54998 163.73 -205.978 195.447 217.638 -168.421 -394.386 -251.104 289.88 PRESSAVG: 60500 -53.1042 26.4877 2.09557 26.4877 4.83567 -24.5535 2.09557 -24.5535 -8.31658 GPRESSAVG: 60500 -53.8274 27.9017 2.30276 25.2901 6.44005 -23.202 2.1431 -27.9956 -9.36402 TIMING: 60500 CPU: 517.724, 0.0084602/step Wall: 517.724, 0.0084602/step, 0.0928272 hours remaining, 3874.359375 MB of memory in use. ENERGY: 60500 1828.8606 10377.4596 6872.9157 88.6987 -67678.8909 -638.0098 0.0000 0.0000 21918.0989 -27230.8673 309.7879 -49148.9662 -27159.7659 310.9388 155.9209 171.3561 311198.8562 -18.8617 -18.9171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 522.886 LDB: ============== END OF LOAD BALANCING =============== 522.886 LDB: =============== DONE WITH MIGRATION ================ 522.888 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 523.227 LDB: Largest compute 850 load 0.040467 is 13.5% of average load 0.298893 LDB: Average compute 0.010227 is 3.4% of average load 0.298893 LDB: TIME 523.23 LOAD: AVG 0.298893 MAX 0.325806 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.36 MB LDB: TIME 523.232 LOAD: AVG 0.298893 MAX 0.325806 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: TIME 523.237 LOAD: AVG 0.298893 MAX 0.31515 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: ============== END OF LOAD BALANCING =============== 523.24 LDB: =============== DONE WITH MIGRATION ================ 523.242 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 15.2208 84.3567 170.513 84.3567 11.2099 88.313 170.513 88.313 -235.579 GPRESSURE: 61000 185.671 155.617 168.088 67.7713 53.5069 87.6519 24.6125 199.583 -296.909 PRESSAVG: 61000 -115.616 -15.1572 10.0976 -15.1572 -109.161 -54.1691 10.0976 -54.1691 -16.3492 GPRESSAVG: 61000 -116.678 -15.3016 12.1832 -15.1142 -108.784 -54.9069 8.57851 -52.7913 -17.6493 TIMING: 61000 CPU: 521.986, 0.00852371/step Wall: 521.986, 0.00852372/step, 0.0923403 hours remaining, 3874.359375 MB of memory in use. ENERGY: 61000 1828.7011 10314.2323 6901.2615 78.5022 -67838.8757 -621.1309 0.0000 0.0000 22159.9113 -27177.3982 313.2057 -49337.3095 -26964.0431 309.4194 -69.7161 -19.2439 312338.2351 -80.3757 -81.0370 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 -388.928 -148.973 -274.006 -148.973 -68.8262 -378.019 -274.006 -378.019 309.184 GPRESSURE: 61500 -273.356 -250.233 -133.415 -115.632 -155.497 -434.033 -31.4903 -257.399 382.373 PRESSAVG: 61500 -5.0394 -3.98479 -21.7865 -3.98479 -18.8327 46.55 -21.7865 46.55 6.12943 GPRESSAVG: 61500 -5.94829 -4.23515 -23.139 -4.36917 -19.2954 45.6893 -21.5233 48.8855 7.9918 TIMING: 61500 CPU: 526.23, 0.00848806/step Wall: 526.23, 0.00848806/step, 0.0907751 hours remaining, 3874.359375 MB of memory in use. ENERGY: 61500 1896.2482 10269.0621 6866.6540 83.3379 -67887.4032 -576.7837 0.0000 0.0000 21833.0429 -27515.8419 308.5857 -49348.8848 -27370.5408 309.8667 -49.5231 -15.4935 311922.2260 -5.9142 -5.7506 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 70.2438 -88.4531 104 -88.4531 -15.443 -198.295 104 -198.295 -202.419 GPRESSURE: 62000 57.174 -87.0721 -59.7352 -118.278 57.0348 -114.074 68.3758 -308.394 -186.213 PRESSAVG: 62000 -119.721 43.7107 -13.8731 43.7107 -76.953 -41.5705 -13.8731 -41.5705 6.65166 GPRESSAVG: 62000 -119.646 42.6137 -14.066 43.1468 -76.219 -40.9346 -12.7851 -43.6462 5.85188 TIMING: 62000 CPU: 530.499, 0.00853936/step Wall: 530.499, 0.00853936/step, 0.0901377 hours remaining, 3874.359375 MB of memory in use. ENERGY: 62000 1859.5758 10394.7638 6918.3864 82.1892 -67693.6564 -713.5464 0.0000 0.0000 21838.3846 -27313.9030 308.6612 -49152.2876 -27215.5572 309.6549 -49.2059 -24.0013 312074.3259 -63.3408 -63.3377 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 -84.7028 -207.588 139.72 -207.588 912.843 -186.924 139.72 -186.924 350.665 GPRESSURE: 62500 -33.9476 -264.566 118.843 -64.1945 832.065 -99.1545 458.411 -177.518 485.329 PRESSAVG: 62500 27.1631 64.3299 1.01745 64.3299 -111.02 -91.0225 1.01745 -91.0225 -4.34842 GPRESSAVG: 62500 25.6735 65.6194 0.622275 62.8374 -112.716 -91.2718 3.26129 -91.1125 -4.2062 TIMING: 62500 CPU: 534.776, 0.00855435/step Wall: 534.776, 0.00855435/step, 0.0891078 hours remaining, 3874.359375 MB of memory in use. ENERGY: 62500 1841.2668 10246.4688 6895.2772 87.5643 -68191.0805 -415.2512 0.0000 0.0000 21746.8548 -27788.8999 307.3676 -49535.7547 -27717.2244 308.4962 392.9352 427.8154 311464.8112 -29.4017 -30.4162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 536.562 LDB: ============== END OF LOAD BALANCING =============== 536.562 LDB: =============== DONE WITH MIGRATION ================ 536.564 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 536.912 LDB: Largest compute 1898 load 0.041257 is 13.8% of average load 0.298294 LDB: Average compute 0.010241 is 3.4% of average load 0.298294 LDB: TIME 536.916 LOAD: AVG 0.298294 MAX 0.333156 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.36 MB LDB: TIME 536.918 LOAD: AVG 0.298294 MAX 0.333156 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: TIME 536.923 LOAD: AVG 0.298294 MAX 0.314705 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3874.36 MB LDB: ============== END OF LOAD BALANCING =============== 536.925 LDB: =============== DONE WITH MIGRATION ================ 536.928 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 189.607 266.24 255.781 266.24 -71.452 -401.321 255.781 -401.321 -547.507 GPRESSURE: 63000 143.552 430.582 165.055 149.12 -102.446 -555.27 298.843 -80.5011 -457.421 PRESSAVG: 63000 -78.7938 -16.8098 30.9908 -16.8098 -154.969 -66.2269 30.9908 -66.2269 -5.71609 GPRESSAVG: 63000 -78.8429 -16.2662 29.449 -18.0546 -154.701 -66.8911 31.7011 -65.0103 -4.50127 TIMING: 63000 CPU: 539.064, 0.0085745/step Wall: 539.064, 0.0085745/step, 0.0881268 hours remaining, 3880.359375 MB of memory in use. ENERGY: 63000 1819.8644 10308.7064 6878.3556 92.5209 -67811.2447 -682.8888 0.0000 0.0000 21832.3039 -27562.3824 308.5753 -49394.6863 -27408.8951 307.2924 -143.1173 -138.7716 313135.1786 -79.8262 -79.3484 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 548.785 -443.414 -499.865 -443.414 287.129 97.6887 -499.865 97.6887 552.087 GPRESSURE: 63500 501.724 -564.942 -425.209 -291.406 356.127 270.215 -275.12 64.1754 566.079 PRESSAVG: 63500 -100.805 -20.3544 -52.9519 -20.3544 -145.515 2.89009 -52.9519 2.89009 5.40417 GPRESSAVG: 63500 -100.569 -21.3911 -50.8269 -18.826 -145.408 5.14058 -53.8902 1.30502 4.88982 TIMING: 63500 CPU: 543.313, 0.00849754/step Wall: 543.313, 0.00849754/step, 0.0861556 hours remaining, 3880.359375 MB of memory in use. ENERGY: 63500 1864.8120 10185.5466 6892.3517 84.2227 -67768.2527 -472.7861 0.0000 0.0000 21830.1555 -27383.9505 308.5449 -49214.1059 -27240.1256 308.4536 462.6670 474.6437 311300.0391 -80.3051 -80.3624 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 457.06 -52.6529 86.0738 -52.6529 -157.735 -280.124 86.0738 -280.124 585.729 GPRESSURE: 64000 330.125 204.918 155.413 60.6841 -46.3425 -200.2 -36.6566 -218.477 636.025 PRESSAVG: 64000 -91.0844 -31.7952 -35.7972 -31.7952 -104.305 26.6466 -35.7972 26.6466 -2.08861 GPRESSAVG: 64000 -90.9333 -33.7675 -35.5409 -30.8369 -103.96 26.0948 -38.0811 27.7014 -2.17964 TIMING: 64000 CPU: 547.574, 0.00852343/step Wall: 547.574, 0.00852343/step, 0.0852343 hours remaining, 3880.359375 MB of memory in use. ENERGY: 64000 1858.0724 10351.5763 6884.2676 89.6403 -67741.9474 -593.3874 0.0000 0.0000 21899.8089 -27251.9693 309.5294 -49151.7781 -27063.2164 309.9972 295.0178 306.6026 311887.3134 -65.8261 -65.6908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 550.211 LDB: ============== END OF LOAD BALANCING =============== 550.211 LDB: =============== DONE WITH MIGRATION ================ 550.212 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 550.554 LDB: Largest compute 666 load 0.040717 is 13.7% of average load 0.297770 LDB: Average compute 0.010225 is 3.4% of average load 0.297770 LDB: TIME 550.558 LOAD: AVG 0.29777 MAX 0.327699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3880.36 MB LDB: TIME 550.56 LOAD: AVG 0.29777 MAX 0.327699 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3880.36 MB LDB: TIME 550.566 LOAD: AVG 0.29777 MAX 0.314141 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3880.36 MB LDB: ============== END OF LOAD BALANCING =============== 550.569 LDB: =============== DONE WITH MIGRATION ================ 550.572 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 -12.0355 -31.8601 120.431 -31.8601 -168.512 -196.418 120.431 -196.418 446.314 GPRESSURE: 64500 59.6923 101.082 177.861 -38.4991 -154.844 -14.8769 179.965 -104.644 472.565 PRESSAVG: 64500 -139.776 6.56754 4.05615 6.56754 -126.196 -51.5309 4.05615 -51.5309 17.2448 GPRESSAVG: 64500 -139.976 8.13199 3.22347 4.9594 -125.402 -51.8398 3.61625 -50.295 15.5788 TIMING: 64500 CPU: 551.837, 0.00852459/step Wall: 551.837, 0.00852459/step, 0.0840619 hours remaining, 3886.359375 MB of memory in use. ENERGY: 64500 1878.1175 10282.7227 6889.6244 79.5453 -68028.4373 -452.5906 0.0000 0.0000 21857.3916 -27493.6264 308.9299 -49351.0179 -27437.0181 309.4297 88.5887 125.8043 310850.7305 -82.9092 -83.2663 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 -488.359 -72.0227 -105.84 -72.0227 -459.68 -380.332 -105.84 -380.332 -655.306 GPRESSURE: 65000 -485.447 20.0781 -131.642 -68.7468 -453.68 -260.353 -36.6451 -374.97 -539.73 PRESSAVG: 65000 -72.7291 -9.70429 23.8568 -9.70429 -33.0676 40.1756 23.8568 40.1756 10.426 GPRESSAVG: 65000 -72.6077 -6.50287 24.2544 -12.3364 -31.3195 40.6203 21.184 41.4319 9.46835 TIMING: 65000 CPU: 556.074, 0.00847424/step Wall: 556.074, 0.00847424/step, 0.0823885 hours remaining, 3886.359375 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 1864.0327 10324.8171 6941.2296 72.5440 -67539.1700 -669.6293 0.0000 0.0000 21991.3220 -27014.8536 310.8228 -49006.1757 -26785.2185 310.2656 -534.4483 -492.9523 311873.2690 -31.7902 -31.4863 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 -153.718 216.882 90.8669 216.882 -705.592 465.972 90.8669 465.972 -632.65 GPRESSURE: 65500 -350.435 407.151 -66.322 137.862 -484.903 477.127 80.3964 288.001 -568.956 PRESSAVG: 65500 -120.081 -9.70589 79.2152 -9.70589 -87.2566 -0.442334 79.2152 -0.442334 -6.81911 GPRESSAVG: 65500 -121.2 -9.46292 76.9615 -11.8339 -88.8908 -0.0677242 78.3566 0.943558 -4.14262 TIMING: 65500 CPU: 560.33, 0.00851322/step Wall: 560.33, 0.00851322/step, 0.081585 hours remaining, 3886.359375 MB of memory in use. ENERGY: 65500 1887.6352 10371.7061 6865.8140 85.8666 -67802.0145 -611.1980 0.0000 0.0000 21959.2793 -27242.9112 310.3700 -49202.1906 -27114.2655 310.4946 -497.3202 -468.0980 313711.9819 -71.3854 -71.4112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 563.803 LDB: ============== END OF LOAD BALANCING =============== 563.803 LDB: =============== DONE WITH MIGRATION ================ 563.804 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 564.143 LDB: Largest compute 3293 load 0.041752 is 14.1% of average load 0.296306 LDB: Average compute 0.010214 is 3.4% of average load 0.296306 LDB: TIME 564.146 LOAD: AVG 0.296306 MAX 0.330228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 564.148 LOAD: AVG 0.296306 MAX 0.330228 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 564.155 LOAD: AVG 0.296306 MAX 0.312631 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 564.157 LDB: =============== DONE WITH MIGRATION ================ 564.159 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 164.117 264.472 19.1498 264.472 -190.799 -116.12 19.1498 -116.12 52.2908 GPRESSURE: 66000 107.742 189.326 -34.956 245.946 -109.02 -235.028 -29.3007 -10.7911 165.364 PRESSAVG: 66000 -228.842 59.9802 69.936 59.9802 -121.599 -18.4083 69.936 -18.4083 6.89973 GPRESSAVG: 66000 -228.531 58.8554 67.8969 61.3592 -121.461 -18.3435 68.1923 -18.6242 5.64274 TIMING: 66000 CPU: 564.61, 0.00855862/step Wall: 564.61, 0.00855862/step, 0.0808314 hours remaining, 3886.359375 MB of memory in use. ENERGY: 66000 1844.2974 10268.4927 6847.6179 84.2929 -67966.9533 -498.8855 0.0000 0.0000 21964.3746 -27456.7633 310.4420 -49421.1379 -27261.7907 309.0585 8.5362 54.6953 311610.4576 -114.5137 -114.7831 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 -68.0072 220.731 227.461 220.731 -304.143 31.5319 227.461 31.5319 -99.7702 GPRESSURE: 66500 -22.2638 135.702 104.177 185.165 -414.147 -9.09384 308.3 143.271 27.3376 PRESSAVG: 66500 -97.0624 24.7701 -3.91596 24.7701 -64.8181 6.13459 -3.91596 6.13459 -15.8165 GPRESSAVG: 66500 -96.1155 25.1275 -1.3071 24.0321 -64.4087 7.22359 -1.8814 7.76786 -15.9458 TIMING: 66500 CPU: 568.847, 0.00847571/step Wall: 568.847, 0.0084757/step, 0.0788711 hours remaining, 3886.359375 MB of memory in use. ENERGY: 66500 1858.1312 10379.4710 6932.6962 90.6079 -67791.5511 -633.0363 0.0000 0.0000 22055.4904 -27108.1908 311.7298 -49163.6811 -26791.6173 309.2968 -157.3068 -136.3579 312361.7968 -59.2323 -58.8233 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 -306.42 -110.132 158.185 -110.132 -362.944 438.155 158.185 438.155 -320.057 GPRESSURE: 67000 -273.708 -29.0891 132.93 -270.18 -341.958 389.356 52.0185 388.3 -254.272 PRESSAVG: 67000 -113.772 36.3452 24.343 36.3452 -34.13 -13.868 24.343 -13.868 13.7279 GPRESSAVG: 67000 -115.037 35.753 23.7116 36.8483 -32.5362 -9.96178 25.3729 -15.0776 11.6328 TIMING: 67000 CPU: 573.107, 0.00851917/step Wall: 573.107, 0.00851917/step, 0.0780924 hours remaining, 3886.359375 MB of memory in use. ENERGY: 67000 1874.6486 10384.8375 6920.5852 90.2903 -67394.6819 -861.0147 0.0000 0.0000 21825.0817 -27160.2534 308.4732 -48985.3351 -27027.8353 311.1747 -329.8068 -289.9793 310912.1543 -44.7246 -45.3134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 577.441 LDB: ============== END OF LOAD BALANCING =============== 577.441 LDB: =============== DONE WITH MIGRATION ================ 577.442 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 577.779 LDB: Largest compute 850 load 0.039090 is 13.1% of average load 0.298730 LDB: Average compute 0.010248 is 3.4% of average load 0.298730 LDB: TIME 577.781 LOAD: AVG 0.29873 MAX 0.325835 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 577.784 LOAD: AVG 0.29873 MAX 0.325835 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 577.786 LOAD: AVG 0.29873 MAX 0.315102 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 577.789 LDB: =============== DONE WITH MIGRATION ================ 577.791 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 -425.801 53.962 -50.391 53.962 -274.356 -144.157 -50.391 -144.157 198.706 GPRESSURE: 67500 -425.118 -30.4326 -177.532 105.909 -256.056 -86.4555 -41.9912 -69.1983 285.507 PRESSAVG: 67500 13.5217 -22.9539 -21.2544 -22.9539 50.6418 47.214 -21.2544 47.214 11.0427 GPRESSAVG: 67500 12.8232 -24.5129 -23.4702 -21.9933 50.5166 46.1844 -20.6964 48.5638 11.4011 TIMING: 67500 CPU: 577.378, 0.00854124/step Wall: 577.378, 0.00854124/step, 0.0771084 hours remaining, 3886.359375 MB of memory in use. ENERGY: 67500 1858.6629 10459.5151 6871.9435 81.7024 -67548.2070 -712.0177 0.0000 0.0000 22028.5726 -26959.8282 311.3493 -48988.4008 -26747.9479 310.7351 -167.1502 -131.8889 311634.8638 25.0687 24.9136 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 -314.058 -20.2294 110.862 -20.2294 -491.243 264.338 110.862 264.338 -876.602 GPRESSURE: 68000 -355.471 73.5331 78.6449 61.6843 -423.561 244.243 163.391 -28.2527 -928.29 PRESSAVG: 68000 -35.2423 23.5604 -58.0194 23.5604 -50.755 -12.7824 -58.0194 -12.7824 -11.5981 GPRESSAVG: 68000 -37.0526 22.5608 -55.6477 21.8749 -50.158 -13.8346 -57.0682 -12.9481 -10.5809 TIMING: 68000 CPU: 581.65, 0.00854404/step Wall: 581.65, 0.00854404/step, 0.0759471 hours remaining, 3886.359375 MB of memory in use. ENERGY: 68000 1857.1503 10336.9021 6889.6743 80.1667 -67518.7388 -861.8792 0.0000 0.0000 21996.5329 -27220.1916 310.8965 -49216.7245 -27120.1139 311.8345 -560.6341 -569.1073 311280.1957 -32.5318 -32.5972 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 -342.208 -253.208 -4.51262 -253.208 -7.47004 -163.487 -4.51262 -163.487 -54.0406 GPRESSURE: 68500 -415.801 -317.718 -76.1856 -137.831 199.622 -173.091 -126.596 -123.468 -129.64 PRESSAVG: 68500 -82.2487 60.5827 -30.1627 60.5827 -48.7937 -14.2753 -30.1627 -14.2753 -7.35405 GPRESSAVG: 68500 -81.2 64.3649 -32.3655 59.5375 -49.6584 -14.8892 -31.4237 -13.5849 -8.36958 TIMING: 68500 CPU: 585.942, 0.00858568/step Wall: 585.942, 0.00858568/step, 0.0751247 hours remaining, 3886.359375 MB of memory in use. ENERGY: 68500 1847.8636 10415.7504 6878.8250 96.9246 -67617.1375 -674.1131 0.0000 0.0000 22004.9242 -27046.9628 311.0151 -49051.8870 -26826.8372 310.4258 -134.5728 -115.2733 311661.6654 -46.1322 -46.4093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 591.152 LDB: ============== END OF LOAD BALANCING =============== 591.152 LDB: =============== DONE WITH MIGRATION ================ 591.153 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 591.493 LDB: Largest compute 157 load 0.038400 is 12.9% of average load 0.297971 LDB: Average compute 0.010243 is 3.4% of average load 0.297971 LDB: TIME 591.496 LOAD: AVG 0.297971 MAX 0.326371 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 591.498 LOAD: AVG 0.297971 MAX 0.326371 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 591.502 LOAD: AVG 0.297971 MAX 0.314394 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 591.505 LDB: =============== DONE WITH MIGRATION ================ 591.507 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 -449.57 481.98 344.665 481.98 -261.399 602.823 344.665 602.823 -165.214 GPRESSURE: 69000 -503.91 412.849 270.546 269.114 -284.716 556.904 152.427 447.604 -120.123 PRESSAVG: 69000 -130.582 39.9325 -13.5766 39.9325 -93.6644 31.3518 -13.5766 31.3518 12.8227 GPRESSAVG: 69000 -129.15 40.6906 -11.7898 39.2081 -94.7298 32.473 -14.1565 31.557 13.0729 TIMING: 69000 CPU: 590.247, 0.00860863/step Wall: 590.247, 0.00860863/step, 0.0741299 hours remaining, 3886.359375 MB of memory in use. ENERGY: 69000 1910.2876 10374.6095 6947.6874 90.6765 -67468.8295 -865.9239 0.0000 0.0000 21627.2449 -27384.2474 305.6770 -49011.4924 -27377.4678 311.2348 -292.0610 -302.9163 312259.5328 -70.4744 -70.2690 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 -191.882 -194.39 82.4118 -194.39 -321.805 168.285 82.4118 168.285 293.418 GPRESSURE: 69500 -26.5712 -340.176 25.8163 -221.447 -296.11 214.533 144.308 50.9863 229.549 PRESSAVG: 69500 -100.17 44.8541 -28.5844 44.8541 -168.056 -45.5285 -28.5844 -45.5285 -9.55195 GPRESSAVG: 69500 -100.923 43.4656 -27.4274 44.9428 -166.696 -44.4429 -28.0456 -47.3976 -11.2341 TIMING: 69500 CPU: 594.513, 0.00853188/step Wall: 594.513, 0.00853188/step, 0.072284 hours remaining, 3886.359375 MB of memory in use. ENERGY: 69500 1844.8668 10304.9568 6848.2676 78.6523 -67421.3491 -692.5691 0.0000 0.0000 22038.1189 -26999.0557 311.4843 -49037.1746 -26761.8354 308.7991 -73.4227 -31.0443 311808.5879 -92.5925 -92.9511 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 1002.06 91.766 -92.5081 91.766 -18.7178 -315.03 -92.5081 -315.03 297.148 GPRESSURE: 70000 826.385 -17.0765 -58.4614 34.0735 154.651 -203.824 -138.175 -308.8 342.955 PRESSAVG: 70000 -52.2482 46.2717 -50.0229 46.2717 -76.7318 1.02815 -50.0229 1.02815 6.81691 GPRESSAVG: 70000 -51.8415 46.6637 -48.1281 44.9822 -77.3353 3.86559 -49.6682 0.367567 6.94114 TIMING: 70000 CPU: 598.797, 0.00856773/step Wall: 598.797, 0.00856773/step, 0.0713977 hours remaining, 3886.359375 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 1885.0800 10469.8710 6836.3674 86.1844 -67733.5675 -583.8759 0.0000 0.0000 22129.7948 -26910.1458 312.7800 -49039.9406 -26688.6823 310.7479 426.8291 441.3301 312346.8076 -40.7210 -40.7452 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 -337.311 367.115 162.261 367.115 351.31 -139.273 162.261 -139.273 506.289 GPRESSURE: 70500 -140.969 198.499 216.789 543.474 356.517 -102.015 -12.5437 -116.981 374.107 PRESSAVG: 70500 11.3524 37.3149 -0.578677 37.3149 42.4493 -22.4918 -0.578677 -22.4918 -0.808037 GPRESSAVG: 70500 14.1108 37.1053 -1.01891 37.6094 42.138 -19.6562 -1.01939 -20.7416 0.201578 TIMING: 70500 CPU: 603.066, 0.00853927/step Wall: 603.066, 0.00853927/step, 0.0699746 hours remaining, 3886.359375 MB of memory in use. ENERGY: 70500 1910.6605 10277.9205 6883.9934 88.5948 -68208.4093 -372.0997 0.0000 0.0000 22146.3585 -27272.9814 313.0141 -49419.3398 -26987.6357 310.4374 173.4294 196.5517 311479.4282 17.6646 18.8168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 604.85 LDB: ============== END OF LOAD BALANCING =============== 604.85 LDB: =============== DONE WITH MIGRATION ================ 604.851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 605.191 LDB: Largest compute 3137 load 0.038616 is 13.0% of average load 0.297761 LDB: Average compute 0.010234 is 3.4% of average load 0.297761 LDB: TIME 605.193 LOAD: AVG 0.297761 MAX 0.324175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 605.196 LOAD: AVG 0.297761 MAX 0.324175 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 605.2 LOAD: AVG 0.297761 MAX 0.314166 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 605.203 LDB: =============== DONE WITH MIGRATION ================ 605.205 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 -15.61 23.4885 5.53614 23.4885 12.8204 267.864 5.53614 267.864 382.591 GPRESSURE: 71000 55.6818 -10.8645 117.515 -81.4784 111.924 283.345 21.3514 287.718 330.585 PRESSAVG: 71000 -181.419 20.8587 -11.9594 20.8587 -44.7539 -59.989 -11.9594 -59.989 6.25783 GPRESSAVG: 71000 -180.456 20.9938 -9.34914 21.3889 -45.7608 -61.0898 -12.9221 -58.612 6.69085 TIMING: 71000 CPU: 607.328, 0.0085237/step Wall: 607.328, 0.0085237/step, 0.0686632 hours remaining, 3886.359375 MB of memory in use. ENERGY: 71000 1888.6056 10386.2950 6902.8236 69.4911 -67956.5736 -524.9298 0.0000 0.0000 21926.5210 -27307.7672 309.9070 -49234.2882 -27082.8001 309.7674 126.6005 166.0637 311072.1748 -73.3050 -73.1753 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 -339.777 3.39712 -218.872 3.39712 -333.04 -11.8613 -218.872 -11.8613 -60.0437 GPRESSURE: 71500 -245.124 60.3701 -66.9068 -141.027 -231.525 -41.9977 -108.346 -24.4384 -220.244 PRESSAVG: 71500 -117.191 -84.6411 -17.8307 -84.6411 -132.132 -12.512 -17.8307 -12.512 2.1221 GPRESSAVG: 71500 -118.132 -85.0594 -17.773 -83.9155 -132.788 -12.3552 -17.5144 -12.3239 3.06867 TIMING: 71500 CPU: 611.58, 0.00850376/step Wall: 611.58, 0.00850375/step, 0.0673214 hours remaining, 3886.359375 MB of memory in use. ENERGY: 71500 1921.1378 10450.1047 6894.1349 78.3713 -67951.2918 -655.9082 0.0000 0.0000 21917.2618 -27346.1895 309.7761 -49263.4513 -27197.0239 309.5931 -244.2867 -232.2975 311471.4526 -82.4005 -82.6172 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 -346.773 66.876 -448.12 66.876 -236.782 126.163 -448.12 126.163 93.0011 GPRESSURE: 72000 -341.238 -190.906 -334.772 10.3896 -191.274 249.943 -382.952 118.102 117.238 PRESSAVG: 72000 9.55749 -58.5685 11.4703 -58.5685 -16.403 22.5609 11.4703 22.5609 5.76521 GPRESSAVG: 72000 10.5565 -60.2253 10.9052 -59.7794 -15.8486 21.3514 11.0865 21.2944 5.61555 TIMING: 72000 CPU: 615.838, 0.00851528/step Wall: 615.838, 0.00851528/step, 0.0662299 hours remaining, 3886.359375 MB of memory in use. ENERGY: 72000 1870.0973 10270.0822 6854.5961 89.1073 -68038.2050 -449.8720 0.0000 0.0000 22283.3459 -27120.8482 314.9503 -49404.1941 -26757.0563 309.8364 -163.5180 -138.4247 312241.4576 -0.3601 0.1078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 618.478 LDB: ============== END OF LOAD BALANCING =============== 618.478 LDB: =============== DONE WITH MIGRATION ================ 618.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 618.824 LDB: Largest compute 3011 load 0.040434 is 13.6% of average load 0.298220 LDB: Average compute 0.010222 is 3.4% of average load 0.298220 LDB: TIME 618.826 LOAD: AVG 0.29822 MAX 0.328412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 618.829 LOAD: AVG 0.29822 MAX 0.328412 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 618.832 LOAD: AVG 0.29822 MAX 0.314276 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 618.834 LDB: =============== DONE WITH MIGRATION ================ 618.836 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 -129.324 -339.734 217.855 -339.734 -480.173 -210.387 217.855 -210.387 106.262 GPRESSURE: 72500 -137.892 -253.088 187.684 -239.779 -349.27 -15.1156 202.046 -179.416 19.9679 PRESSAVG: 72500 -118.942 -72.9245 49.0217 -72.9245 -15.3709 1.69039 49.0217 1.69039 11.1925 GPRESSAVG: 72500 -118.962 -75.115 48.4376 -72.4343 -14.524 0.963299 49.4319 2.98643 10.24 TIMING: 72500 CPU: 620.096, 0.0085168/step Wall: 620.096, 0.0085168/step, 0.0650589 hours remaining, 3886.359375 MB of memory in use. ENERGY: 72500 1913.0341 10483.6389 6937.1790 78.1836 -67758.1303 -643.0803 0.0000 0.0000 21905.3777 -27083.7973 309.6081 -48989.1750 -26934.3796 310.8897 -167.7448 -155.7311 312327.7477 -41.0403 -41.0820 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 -550.838 -124.818 -76.9332 -124.818 -98.1358 55.5999 -76.9332 55.5999 243.666 GPRESSURE: 73000 -507.379 -244.298 20.7656 -61.4029 -36.7611 -153.594 -17.774 216.436 156.906 PRESSAVG: 73000 -27.6145 -17.0269 29.9279 -17.0269 58.1281 -16.6346 29.9279 -16.6346 3.46829 GPRESSAVG: 73000 -24.1756 -18.9628 30.2679 -15.4292 59.6196 -17.5545 32.1266 -15.1022 4.20214 TIMING: 73000 CPU: 624.33, 0.00846759/step Wall: 624.33, 0.00846759/step, 0.0635069 hours remaining, 3886.359375 MB of memory in use. ENERGY: 73000 1890.9192 10255.6033 6907.1671 85.6107 -67572.4030 -663.9485 0.0000 0.0000 21917.3716 -27179.6795 309.7776 -49097.0511 -27052.7606 311.4753 -135.1028 -129.0779 311277.6697 11.3273 13.2154 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 311.783 -8.07023 272.005 -8.07023 -162.103 147.313 272.005 147.313 -376.059 GPRESSURE: 73500 209.119 -75.4877 92.8301 194.336 -8.20684 144.898 142.67 122.943 -328.556 PRESSAVG: 73500 -11.384 23.6422 39.5447 23.6422 81.2659 11.6445 39.5447 11.6445 2.60256 GPRESSAVG: 73500 -10.915 25.2198 39.7285 23.2447 81.8868 10.8227 39.4806 11.9594 2.32939 TIMING: 73500 CPU: 628.612, 0.0085642/step Wall: 628.612, 0.0085642/step, 0.063042 hours remaining, 3886.359375 MB of memory in use. ENERGY: 73500 1867.8918 10338.7476 6897.6556 72.7529 -67916.7321 -480.6828 0.0000 0.0000 21698.0170 -27522.3501 306.6773 -49220.3671 -27475.3329 310.5354 -75.4598 -42.5480 310811.4830 24.1615 24.4337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 632.08 LDB: ============== END OF LOAD BALANCING =============== 632.08 LDB: =============== DONE WITH MIGRATION ================ 632.081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 632.422 LDB: Largest compute 131 load 0.039066 is 13.0% of average load 0.300591 LDB: Average compute 0.010267 is 3.4% of average load 0.300591 LDB: TIME 632.426 LOAD: AVG 0.300591 MAX 0.328753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 632.428 LOAD: AVG 0.300591 MAX 0.328753 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 632.432 LOAD: AVG 0.300591 MAX 0.316601 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 632.435 LDB: =============== DONE WITH MIGRATION ================ 632.437 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 74000 TO 310 KELVIN. PRESSURE: 74000 -232.724 149.793 123.71 149.793 -237.456 -61.5038 123.71 -61.5038 -308.593 GPRESSURE: 74000 -167.011 197.573 361.179 108.954 -91.2281 -29.0457 47.4214 -13.076 -504.358 PRESSAVG: 74000 -50.433 -22.6833 -44.7169 -22.6833 -9.14386 -51.5996 -44.7169 -51.5996 -9.54899 GPRESSAVG: 74000 -48.9898 -24.5303 -44.4351 -21.6343 -8.01209 -51.6872 -43.6314 -50.8021 -10.5236 TIMING: 74000 CPU: 632.862, 0.00850042/step Wall: 632.862, 0.00850042/step, 0.061392 hours remaining, 3886.359375 MB of memory in use. ENERGY: 74000 1886.5962 10293.6204 6956.6010 83.2322 -67714.4542 -649.8049 0.0000 0.0000 21870.3394 -27273.8700 309.1129 -49144.2093 -27142.2984 309.5883 -259.5912 -254.1991 311708.4626 -23.0419 -22.5085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES 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 6.49306 -86.8237 -336.971 -86.8237 -316.763 87.6043 -336.971 87.6043 -176.054 GPRESSURE: 74500 -193.773 -54.4933 -353.248 -18.496 -136.465 145.519 -175.089 189.296 -99.0057 PRESSAVG: 74500 -97.6451 -46.0297 -11.6826 -46.0297 23.4416 -37.6968 -11.6826 -37.6968 9.31799 GPRESSAVG: 74500 -98.3651 -45.0758 -12.5402 -47.8921 23.7116 -40.0577 -10.3742 -38.9579 9.0645 TIMING: 74500 CPU: 637.146, 0.00856823/step Wall: 637.146, 0.00856823/step, 0.0606916 hours remaining, 3886.359375 MB of memory in use. ENERGY: 74500 1860.3136 10378.0623 6908.2741 92.3062 -67824.0333 -691.3364 0.0000 0.0000 21970.7669 -27305.6467 310.5323 -49276.4136 -27026.9647 310.0454 -162.1078 -143.0811 311157.3511 -21.6285 -21.8630 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 179.011 -225.279 251.671 -225.279 61.4825 194.032 251.671 194.032 -437.776 GPRESSURE: 75000 121.816 -60.428 206.577 -280.568 82.4613 446.58 354.29 50.9119 -235.851 PRESSAVG: 75000 8.12152 -27.1197 -5.97548 -27.1197 29.4243 -17.3842 -5.97548 -17.3842 15.4227 GPRESSAVG: 75000 8.70443 -27.3991 -6.76608 -26.6059 29.8144 -17.8597 -5.51503 -18.4488 14.6856 TIMING: 75000 CPU: 641.44, 0.00858663/step Wall: 641.44, 0.00858663/step, 0.0596294 hours remaining, 3886.359375 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 1888.0685 10154.2669 6897.1977 77.8331 -68178.8383 -354.5344 0.0000 0.0000 21955.9349 -27560.0716 310.3227 -49516.0065 -27320.7481 308.4727 -65.7609 -10.5247 311428.0765 17.6562 17.7348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 645.754 LDB: ============== END OF LOAD BALANCING =============== 645.754 LDB: =============== DONE WITH MIGRATION ================ 645.756 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 646.095 LDB: Largest compute 2994 load 0.039390 is 13.2% of average load 0.298527 LDB: Average compute 0.010243 is 3.4% of average load 0.298527 LDB: TIME 646.097 LOAD: AVG 0.298527 MAX 0.328107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 646.1 LOAD: AVG 0.298527 MAX 0.328107 PROXIES: TOTAL 1106 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 646.104 LOAD: AVG 0.298527 MAX 0.31473 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 646.106 LDB: =============== DONE WITH MIGRATION ================ 646.108 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 -106.887 -212.343 24.3817 -212.343 -189.126 137.25 24.3817 137.25 -479.776 GPRESSURE: 75500 -75.1114 -256.197 -6.24845 -78.0669 -193.712 183.674 347.09 169.021 -439.103 PRESSAVG: 75500 -3.13842 -69.3188 -26.0523 -69.3188 54.94 11.2438 -26.0523 11.2438 -3.15606 GPRESSAVG: 75500 -1.87458 -68.9798 -26.651 -69.3681 54.018 13.0714 -23.2305 12.7666 -5.04597 TIMING: 75500 CPU: 645.685, 0.00849012/step Wall: 645.685, 0.00849012/step, 0.05778 hours remaining, 3886.359375 MB of memory in use. ENERGY: 75500 1899.6328 10280.4992 6845.8303 83.0798 -67589.9195 -682.4018 0.0000 0.0000 22159.6771 -27003.6020 313.2024 -49163.2791 -26769.4413 309.7481 -258.5961 -235.9752 311721.0161 16.2152 15.6991 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 124.786 127.136 -139.639 127.136 -272.355 -272.791 -139.639 -272.791 -693.194 GPRESSURE: 76000 103.348 289.744 -35.2872 233.098 -165.614 -225.52 -73.9199 -114.075 -777.673 PRESSAVG: 76000 4.10237 -63.8166 -11.8418 -63.8166 -19.2596 2.93407 -11.8418 2.93407 -5.93338 GPRESSAVG: 76000 5.30043 -63.0016 -10.7633 -64.7029 -17.9291 2.94855 -11.8688 2.29119 -6.90132 TIMING: 76000 CPU: 649.944, 0.00851822/step Wall: 649.944, 0.00851822/step, 0.0567882 hours remaining, 3886.359375 MB of memory in use. ENERGY: 76000 1849.0523 10330.5111 6905.5378 78.8495 -68032.2571 -556.7187 0.0000 0.0000 22091.8958 -27333.1293 312.2443 -49425.0251 -27214.6721 311.3032 -280.2545 -279.9799 311343.3892 -7.0302 -6.5100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 103.391 141.991 -152.889 141.991 -560.878 83.7022 -152.889 83.7022 -139.608 GPRESSURE: 76500 51.6524 205.468 -63.7574 10.9139 -409.286 47.3755 -145.309 121.719 -156.682 PRESSAVG: 76500 17.7474 -25.1442 21.6198 -25.1442 21.8952 -9.16646 21.6198 -9.16646 -8.04357 GPRESSAVG: 76500 15.7568 -26.6452 22.5853 -24.2979 23.0292 -10.5646 21.481 -8.2794 -8.26869 TIMING: 76500 CPU: 654.224, 0.00856028/step Wall: 654.224, 0.00856028/step, 0.0558796 hours remaining, 3886.359375 MB of memory in use. ENERGY: 76500 1867.3361 10467.0122 6882.9705 80.0214 -67778.4828 -689.6969 0.0000 0.0000 21842.7217 -27328.1178 308.7225 -49170.8394 -27208.1791 310.5969 -199.0318 -171.4386 311145.3703 10.5330 10.1724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 659.41 LDB: ============== END OF LOAD BALANCING =============== 659.41 LDB: =============== DONE WITH MIGRATION ================ 659.412 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 659.752 LDB: Largest compute 157 load 0.043094 is 14.5% of average load 0.297498 LDB: Average compute 0.010215 is 3.4% of average load 0.297498 LDB: TIME 659.754 LOAD: AVG 0.297498 MAX 0.326216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 659.757 LOAD: AVG 0.297498 MAX 0.326216 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 659.762 LOAD: AVG 0.297498 MAX 0.31372 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 659.764 LDB: =============== DONE WITH MIGRATION ================ 659.766 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 -615.867 -89.917 -238.363 -89.917 64.865 418.599 -238.363 418.599 -526.005 GPRESSURE: 77000 -594.512 -122.116 -179.003 -52.9434 76.7692 432.939 -226.235 463.315 -463.648 PRESSAVG: 77000 -78.8612 0.00761709 32.7275 0.00761712 -23.1486 -0.755838 32.7275 -0.755838 0.839133 GPRESSAVG: 77000 -78.6381 -0.103803 32.0337 0.144421 -23.0255 -1.64972 33.9242 -0.372807 1.6728 TIMING: 77000 CPU: 658.5, 0.00855192/step Wall: 658.5, 0.00855192/step, 0.0546373 hours remaining, 3886.359375 MB of memory in use. ENERGY: 77000 1907.5302 10343.9512 6821.9018 91.3574 -67604.6971 -766.3889 0.0000 0.0000 21940.2318 -27266.1136 310.1007 -49206.3454 -27093.8272 310.2183 -359.0024 -327.1301 312698.7542 -33.7235 -33.3303 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 -474.145 -168.124 -605.732 -168.124 -104.319 -136.381 -605.732 -136.381 -20.9096 GPRESSURE: 77500 -305.738 -219.057 -697.327 -95.6261 -171.49 -169.392 -372.229 -107.476 27.7125 PRESSAVG: 77500 -194.86 3.77753 4.05562 3.77753 -122.686 25.2932 4.05562 25.2932 3.44075 GPRESSAVG: 77500 -195.523 2.51212 3.79812 4.84496 -122.455 25.3257 2.30823 23.3005 4.91154 TIMING: 77500 CPU: 662.748, 0.00849684/step Wall: 662.748, 0.00849684/step, 0.0531052 hours remaining, 3886.359375 MB of memory in use. ENERGY: 77500 1860.4746 10390.0454 6899.0656 80.2632 -68013.4172 -584.9309 0.0000 0.0000 21990.2464 -27378.2528 310.8076 -49368.4992 -27184.1436 309.3384 -199.7910 -149.8385 310787.1583 -104.7016 -104.3554 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 REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 -170.325 -22.6045 41.1183 -22.6045 -335.119 59.2681 41.1183 59.2681 321.534 GPRESSURE: 78000 -190.397 5.86366 -237.806 -76.3646 -278.944 78.3783 46.1932 66.0505 340.951 PRESSAVG: 78000 -70.928 41.0424 -13.8993 41.0424 -26.4091 -46.6514 -13.8993 -46.6514 -0.566028 GPRESSAVG: 78000 -71.8454 42.265 -14.5414 39.2316 -25.729 -47.1931 -12.5487 -44.3287 0.151363 TIMING: 78000 CPU: 667.004, 0.00851188/step Wall: 667.004, 0.00851188/step, 0.052017 hours remaining, 3886.359375 MB of memory in use. ENERGY: 78000 1819.5739 10385.1596 6858.3856 80.7438 -67837.8721 -709.5568 0.0000 0.0000 21989.8944 -27413.6716 310.8027 -49403.5661 -27176.7613 308.7242 -61.3037 -42.7965 310287.0226 -32.6344 -32.4743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES 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 -35.3685 -321.837 -243.171 -321.837 36.7908 24.2769 -243.171 24.2769 -71.6191 GPRESSURE: 78500 134.636 -195.287 -158.295 -332.006 -11.9852 79.5996 -275.685 35.0124 -79.8011 PRESSAVG: 78500 -59.2267 -45.8833 -43.4369 -45.8833 -79.4311 -84.1615 -43.4369 -84.1615 8.19197 GPRESSAVG: 78500 -60.5784 -43.3222 -43.2017 -46.4764 -78.663 -83.7202 -43.8585 -85.4138 8.74563 TIMING: 78500 CPU: 671.275, 0.00854125/step Wall: 671.275, 0.00854126/step, 0.0510103 hours remaining, 3886.359375 MB of memory in use. ENERGY: 78500 1874.5975 10439.0726 6876.0303 77.8224 -67940.8442 -577.8554 0.0000 0.0000 21994.6965 -27256.4804 310.8705 -49251.1769 -27011.8876 309.5143 -23.3989 14.2833 311416.3572 -43.4886 -43.4986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 673.058 LDB: ============== END OF LOAD BALANCING =============== 673.058 LDB: =============== DONE WITH MIGRATION ================ 673.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 673.4 LDB: Largest compute 157 load 0.038460 is 12.9% of average load 0.298357 LDB: Average compute 0.010255 is 3.4% of average load 0.298357 LDB: TIME 673.402 LOAD: AVG 0.298357 MAX 0.325845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 673.405 LOAD: AVG 0.298357 MAX 0.325845 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 673.409 LOAD: AVG 0.298357 MAX 0.314707 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 673.411 LDB: =============== DONE WITH MIGRATION ================ 673.413 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 -421.521 2.31484 186.533 2.31484 -425.846 -223.538 186.533 -223.538 -107.875 GPRESSURE: 79000 -359.16 -14.2027 209.522 95.9537 -382.641 -145.074 51.6409 -105.252 -87.6792 PRESSAVG: 79000 20.3166 -41.8859 -16.6785 -41.8859 -104.535 -33.9152 -16.6785 -33.9152 6.00782 GPRESSAVG: 79000 20.2895 -39.9984 -17.0764 -42.32 -104.269 -35.5799 -16.0038 -32.9164 5.35242 TIMING: 79000 CPU: 675.563, 0.00857736/step Wall: 675.563, 0.00857736/step, 0.0500346 hours remaining, 3886.359375 MB of memory in use. ENERGY: 79000 1859.3291 10420.9352 6940.1636 72.5706 -67732.6020 -728.2795 0.0000 0.0000 22042.7165 -27125.1666 311.5493 -49167.8831 -26830.4499 310.1546 -318.4141 -276.4933 311901.8455 -26.0702 -26.2089 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 -670.816 104.553 106.534 104.553 -134.437 -54.4217 106.534 -54.4217 -371.565 GPRESSURE: 79500 -513.01 209.816 203.289 58.567 -85.3754 49.273 -62.5785 -97.3874 -528.507 PRESSAVG: 79500 -81.2653 47.7022 -49.4767 47.7022 31.1375 -44.0773 -49.4767 -44.0773 -7.40974 GPRESSAVG: 79500 -83.5394 49.0354 -48.8723 46.1047 30.791 -46.5333 -53.0531 -45.3485 -5.54781 TIMING: 79500 CPU: 679.839, 0.00855202/step Wall: 679.839, 0.00855201/step, 0.048699 hours remaining, 3886.359375 MB of memory in use. ENERGY: 79500 1939.1399 10325.2798 6928.8469 83.2061 -67914.4949 -553.7022 0.0000 0.0000 22062.7508 -27128.9736 311.8324 -49191.7245 -26884.4564 311.1060 -392.2728 -375.6307 312637.4681 -19.1792 -19.4321 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 -375.892 -7.77378 -32.4808 -7.77378 -123.945 -46.4288 -32.4808 -46.4288 2.15252 GPRESSURE: 80000 -230.767 111.025 -81.532 99.183 -85.8145 -8.80754 22.602 -135.823 -55.9248 PRESSAVG: 80000 32.1228 50.2177 -3.43981 50.2177 -18.4696 -89.5166 -3.43981 -89.5166 -14.0729 GPRESSAVG: 80000 32.6006 50.2394 -3.72589 50.8577 -18.044 -88.6932 -3.08607 -89.8204 -14.2213 TIMING: 80000 CPU: 684.092, 0.00850539/step Wall: 684.092, 0.00850539/step, 0.0472522 hours remaining, 3886.359375 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 1881.5116 10267.7468 6903.1995 83.8984 -67815.3233 -575.3028 0.0000 0.0000 21939.5554 -27314.7144 310.0912 -49254.2698 -27143.4242 310.5126 -165.8948 -124.1688 311382.6134 -0.1399 0.1118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 686.732 LDB: ============== END OF LOAD BALANCING =============== 686.732 LDB: =============== DONE WITH MIGRATION ================ 686.733 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 687.076 LDB: Largest compute 157 load 0.040233 is 13.5% of average load 0.299129 LDB: Average compute 0.010253 is 3.4% of average load 0.299129 LDB: TIME 687.078 LOAD: AVG 0.299129 MAX 0.323644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 687.081 LOAD: AVG 0.299129 MAX 0.323644 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 687.085 LOAD: AVG 0.299129 MAX 0.315572 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 687.088 LDB: =============== DONE WITH MIGRATION ================ 687.089 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 -221.089 -20.7071 -197.559 -20.7071 -163.396 229.248 -197.559 229.248 -836.418 GPRESSURE: 80500 -106.563 -153.339 -154.227 -45.8316 -333.214 331.272 -22.9825 63.6392 -714.401 PRESSAVG: 80500 18.8497 11.2943 46.0784 11.2943 46.1377 -54.6407 46.0784 -54.6407 4.11766 GPRESSAVG: 80500 18.2992 10.296 46.4846 11.0199 44.3353 -53.7758 48.8094 -55.781 5.20511 TIMING: 80500 CPU: 688.371, 0.00855739/step Wall: 688.371, 0.00855739/step, 0.0463525 hours remaining, 3886.359375 MB of memory in use. ENERGY: 80500 1861.5698 10321.9545 6873.7118 105.4503 -67979.5176 -437.1429 0.0000 0.0000 21769.5965 -27484.3776 307.6890 -49253.9741 -27323.9679 309.5531 -406.9677 -384.7259 310967.6108 23.0350 22.6132 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 -358.642 -137.495 163.039 -137.495 -610.022 -196.747 163.039 -196.747 -1157.66 GPRESSURE: 81000 -387.33 -14.7102 148.48 5.62502 -414.429 -111.887 164.891 -135.478 -1229.14 PRESSAVG: 81000 -7.20178 57.927 47.0327 57.927 28.5812 -55.9523 47.0327 -55.9523 -3.72297 GPRESSAVG: 81000 -6.5282 58.8997 48.0204 56.7359 28.375 -55.429 47.8372 -53.5182 -3.7244 TIMING: 81000 CPU: 692.627, 0.00851125/step Wall: 692.627, 0.00851125/step, 0.0449205 hours remaining, 3886.359375 MB of memory in use. ENERGY: 81000 1865.1660 10215.9277 6875.4885 83.5481 -67873.7167 -551.4458 0.0000 0.0000 21741.6930 -27643.3392 307.2946 -49385.0322 -27596.3951 309.7242 -708.7734 -676.9661 311468.5301 5.8855 6.0408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 -95.7229 96.0683 544.214 96.0683 -835.523 237.881 544.214 237.881 -133.842 GPRESSURE: 81500 -225.637 124.416 543.391 175.519 -706.999 322.253 407.552 43.5402 52.0447 PRESSAVG: 81500 -52.2038 -5.51532 17.1829 -5.51532 -10.7492 -55.6937 17.1829 -55.6937 1.60093 GPRESSAVG: 81500 -52.1293 -4.70073 18.7044 -5.47242 -10.7785 -56.8945 16.3546 -55.1178 2.9949 TIMING: 81500 CPU: 696.95, 0.00864657/step Wall: 696.95, 0.00864657/step, 0.0444338 hours remaining, 3886.359375 MB of memory in use. ENERGY: 81500 1910.4012 10351.6094 6853.6137 86.7275 -67999.8049 -445.2256 0.0000 0.0000 22234.4732 -27008.2054 314.2595 -49242.6786 -26631.4371 309.8300 -355.0292 -293.5305 311547.8978 -20.4507 -19.9710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 700.45 LDB: ============== END OF LOAD BALANCING =============== 700.451 LDB: =============== DONE WITH MIGRATION ================ 700.452 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 700.8 LDB: Largest compute 155 load 0.039173 is 13.2% of average load 0.297109 LDB: Average compute 0.010222 is 3.4% of average load 0.297109 LDB: TIME 700.802 LOAD: AVG 0.297109 MAX 0.334798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 700.805 LOAD: AVG 0.297109 MAX 0.334798 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 700.811 LOAD: AVG 0.297109 MAX 0.313241 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 700.813 LDB: =============== DONE WITH MIGRATION ================ 700.816 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 -450.922 572.718 -20.4087 572.718 -50.7609 -49.6025 -20.4087 -49.6025 -264.139 GPRESSURE: 82000 -532.694 354.883 -137.096 429.659 49.8357 -42.0293 -104.617 61.6567 -244.238 PRESSAVG: 82000 -52.2259 97.5172 9.61846 97.5172 38.3821 -76.5855 9.61846 -76.5855 -2.07937 GPRESSAVG: 82000 -51.1283 96.2317 9.79681 98.0566 39.8085 -75.6947 10.2591 -77.3791 -2.07052 TIMING: 82000 CPU: 701.23, 0.00856139/step Wall: 701.23, 0.00856139/step, 0.0428069 hours remaining, 3886.359375 MB of memory in use. ENERGY: 82000 1867.3659 10373.7795 6833.8439 85.9498 -67820.8420 -621.3042 0.0000 0.0000 22106.1833 -27175.0237 312.4463 -49281.2070 -26962.7405 311.6084 -255.2740 -242.3657 310709.3132 -5.3077 -4.4634 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 269.059 -11.2294 331.516 -11.2294 290.518 237.123 331.516 237.123 140.857 GPRESSURE: 82500 174.41 14.0408 301.129 -43.2127 458.835 99.457 289.44 130.945 156.535 PRESSAVG: 82500 -53.3492 88.2859 6.25954 88.2859 -42.2811 -48.8486 6.25954 -48.8486 -2.31855 GPRESSAVG: 82500 -53.5171 88.3515 7.33527 88.609 -40.2862 -50.4956 9.16402 -50.0347 -3.12853 TIMING: 82500 CPU: 705.449, 0.00843614/step Wall: 705.449, 0.00843614/step, 0.041009 hours remaining, 3886.359375 MB of memory in use. ENERGY: 82500 1848.8001 10384.4109 6874.0166 92.0864 -68005.6784 -480.7683 0.0000 0.0000 22058.1493 -27228.9835 311.7674 -49287.1328 -26930.8988 310.4011 233.4776 263.2600 310960.0225 -32.6496 -32.3106 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 290.941 -501.752 199.864 -501.752 243.942 -171.331 199.864 -171.331 -147.978 GPRESSURE: 83000 491.028 -487.563 172.431 -370.843 98.2223 45.6987 93.7928 -314.067 -155.35 PRESSAVG: 83000 36.7705 -5.162 17.7603 -5.162 6.61425 -92.8066 17.7603 -92.8066 0.332984 GPRESSAVG: 83000 37.3059 -4.4459 17.1814 -4.60204 5.68201 -92.8912 18.1064 -95.944 0.271231 TIMING: 83000 CPU: 709.684, 0.00847146/step Wall: 709.684, 0.00847146/step, 0.0400041 hours remaining, 3886.359375 MB of memory in use. ENERGY: 83000 1871.1079 10390.7302 6912.7039 75.4322 -67866.7224 -493.2642 0.0000 0.0000 21767.5843 -27342.4281 307.6606 -49110.0124 -27260.9428 310.6320 128.9685 144.6336 311511.8461 14.5726 14.4197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 714.012 LDB: ============== END OF LOAD BALANCING =============== 714.012 LDB: =============== DONE WITH MIGRATION ================ 714.013 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 714.355 LDB: Largest compute 3190 load 0.040195 is 13.5% of average load 0.297779 LDB: Average compute 0.010232 is 3.4% of average load 0.297779 LDB: TIME 714.358 LOAD: AVG 0.297779 MAX 0.32763 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 714.36 LOAD: AVG 0.297779 MAX 0.32763 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 714.366 LOAD: AVG 0.297779 MAX 0.313998 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 714.369 LDB: =============== DONE WITH MIGRATION ================ 714.372 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 -350.121 -286.992 129.914 -286.992 -52.4836 181.782 129.914 181.782 921.305 GPRESSURE: 83500 -265.262 -216.355 31.8275 -238.476 26.3369 -41.7015 368.94 397.422 774.063 PRESSAVG: 83500 -78.6603 56.739 -23.4236 56.739 -124.946 -2.49053 -23.4236 -2.49053 -6.13868 GPRESSAVG: 83500 -78.4019 56.2117 -22.944 56.5185 -128.255 -3.72611 -23.8212 -1.15064 -5.35342 TIMING: 83500 CPU: 713.94, 0.00851122/step Wall: 713.94, 0.00851122/step, 0.0390098 hours remaining, 3886.359375 MB of memory in use. ENERGY: 83500 1870.1472 10336.0448 6934.5551 92.4541 -68115.9520 -465.5472 0.0000 0.0000 21989.5372 -27358.7609 310.7976 -49348.2981 -27203.6840 310.2361 172.9002 178.3793 311600.1347 -69.9149 -70.6702 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 -340.486 94.92 -148.745 94.92 226.05 196.992 -148.745 196.992 438.251 GPRESSURE: 84000 -172.063 62.119 -96.8317 409.601 168.451 275.914 -280.994 247.294 427.06 PRESSAVG: 84000 -165.555 63.2478 72.5907 63.2478 -43.4039 -15.3208 72.5907 -15.3208 1.31592 GPRESSAVG: 84000 -164.883 64.1761 73.3671 64.2176 -42.9212 -15.2768 73.9895 -17.273 -0.122521 TIMING: 84000 CPU: 718.178, 0.00847638/step Wall: 718.178, 0.00847638/step, 0.0376728 hours remaining, 3886.359375 MB of memory in use. ENERGY: 84000 1886.9870 10420.3180 6888.7846 80.1375 -68027.1011 -397.5162 0.0000 0.0000 21865.4360 -27282.9542 309.0436 -49148.3902 -27119.5634 309.4935 107.9382 141.1495 311446.4287 -69.2142 -69.3088 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 -338.128 96.173 58.0414 96.173 71.7967 -378.098 58.0414 -378.098 -567 GPRESSURE: 84500 -348.08 71.2684 -43.3918 95.4252 48.0122 -356.537 -33.841 -371.785 -498.908 PRESSAVG: 84500 -22.3171 22.2915 41.8774 22.2915 133.607 8.34161 41.8774 8.34161 1.84105 GPRESSAVG: 84500 -22.2559 21.9144 41.7939 21.6886 132.414 9.76589 38.5689 8.56397 2.83605 TIMING: 84500 CPU: 722.404, 0.00845268/step Wall: 722.404, 0.00845268/step, 0.0363935 hours remaining, 3886.359375 MB of memory in use. ENERGY: 84500 1949.4749 10304.6327 6896.5638 85.3532 -67863.3786 -581.1872 0.0000 0.0000 22022.5486 -27185.9925 311.2642 -49208.5412 -26988.6467 310.6291 -277.7771 -266.3253 311795.3899 37.7102 37.6649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 727.561 LDB: ============== END OF LOAD BALANCING =============== 727.561 LDB: =============== DONE WITH MIGRATION ================ 727.562 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 727.901 LDB: Largest compute 157 load 0.037973 is 12.8% of average load 0.297193 LDB: Average compute 0.010214 is 3.4% of average load 0.297193 LDB: TIME 727.905 LOAD: AVG 0.297193 MAX 0.332445 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 727.906 LOAD: AVG 0.297193 MAX 0.332445 PROXIES: TOTAL 1102 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 727.911 LOAD: AVG 0.297193 MAX 0.313182 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 727.914 LDB: =============== DONE WITH MIGRATION ================ 727.916 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 367.627 158.677 -202.809 158.677 -148.019 348.527 -202.809 348.527 419.395 GPRESSURE: 85000 354.307 219.855 -182.654 113.967 -160.676 287.579 -161.212 445.505 445.28 PRESSAVG: 85000 -108.267 60.982 54.7902 60.982 -31.1742 -28.8852 54.7902 -28.8852 1.53966 GPRESSAVG: 85000 -107.901 61.804 53.3026 60.4396 -30.7018 -30.8327 55.8803 -29.3636 2.08524 TIMING: 85000 CPU: 726.655, 0.00850135/step Wall: 726.655, 0.00850135/step, 0.0354223 hours remaining, 3886.359375 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 1884.2553 10377.6580 6876.1975 79.3826 -67818.5320 -426.1188 0.0000 0.0000 21901.5783 -27125.5793 309.5544 -49027.1575 -26968.4628 310.7597 213.0011 212.9702 312217.8474 -45.9671 -45.5058 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 -154.046 81.6784 -371.892 81.6784 500.799 -294.552 -371.892 -294.552 -320.318 GPRESSURE: 85500 -95.4316 137.569 -388.754 104.785 433.797 -241.17 -590.891 -217.362 -261.868 PRESSAVG: 85500 -15.2715 41.9267 -21.9417 41.9267 -5.16489 2.94575 -21.9417 2.94575 10.5033 GPRESSAVG: 85500 -15.4019 40.8227 -22.4647 40.436 -6.58855 0.67969 -22.9095 5.59601 11.3614 TIMING: 85500 CPU: 730.891, 0.00847158/step Wall: 730.891, 0.00847158/step, 0.0341216 hours remaining, 3886.359375 MB of memory in use. ENERGY: 85500 1905.0448 10254.3681 6886.0428 80.4870 -68006.5982 -368.3982 0.0000 0.0000 21909.4193 -27339.6344 309.6652 -49249.0537 -27087.7178 310.1532 8.8118 25.4993 311524.7769 -3.3110 -3.5430 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 -107.519 168.757 483.653 168.757 -524.264 428.419 483.653 428.419 -594.483 GPRESSURE: 86000 -173.636 152.986 284.868 122.389 -288.129 571.3 456.728 554.553 -654.964 PRESSAVG: 86000 -61.7147 56.172 -22.2475 56.172 -22.9808 2.77481 -22.2475 2.77481 0.585025 GPRESSAVG: 86000 -62.1885 55.5926 -23.4956 55.4357 -22.3985 2.90489 -18.1244 3.73391 0.915049 TIMING: 86000 CPU: 735.135, 0.00848801/step Wall: 735.135, 0.00848801/step, 0.0330089 hours remaining, 3886.359375 MB of memory in use. ENERGY: 86000 1814.6312 10344.0653 6878.1717 95.3950 -67600.8073 -719.8109 0.0000 0.0000 22105.1154 -27083.2396 312.4312 -49188.3550 -26796.7454 308.9765 -408.7553 -372.2431 311931.1991 -28.0368 -27.8906 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 249.542 142.673 361.532 142.673 -25.0547 102.705 361.532 102.705 -309.818 GPRESSURE: 86500 228.438 94.9146 389.111 -43.4737 53.4251 241.975 274.336 65.4891 -276.973 PRESSAVG: 86500 -150.053 19.1724 68.1925 19.1724 -84.5075 8.95329 68.1925 8.95329 -15.907 GPRESSAVG: 86500 -147.31 20.9594 67.9615 20.3836 -84.3114 9.52017 67.0768 9.22748 -14.0481 TIMING: 86500 CPU: 739.374, 0.00847913/step Wall: 739.374, 0.00847913/step, 0.0317967 hours remaining, 3886.359375 MB of memory in use. ENERGY: 86500 1911.9892 10382.4330 6933.3577 83.8844 -67678.2194 -689.1057 0.0000 0.0000 22025.4232 -27030.2376 311.3048 -49055.6608 -26843.3296 311.0727 -28.4437 1.6300 310562.6727 -83.4891 -81.8898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 741.156 LDB: ============== END OF LOAD BALANCING =============== 741.156 LDB: =============== DONE WITH MIGRATION ================ 741.157 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 741.496 LDB: Largest compute 155 load 0.038850 is 13.0% of average load 0.297713 LDB: Average compute 0.010264 is 3.4% of average load 0.297713 LDB: TIME 741.5 LOAD: AVG 0.297713 MAX 0.321377 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 741.501 LOAD: AVG 0.297713 MAX 0.321377 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 741.505 LOAD: AVG 0.297713 MAX 0.31412 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 741.507 LDB: =============== DONE WITH MIGRATION ================ 741.509 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 218.197 254.611 -38.7157 254.611 173.08 346.075 -38.7157 346.075 214.702 GPRESSURE: 87000 246.713 112.537 23.7145 153.321 243.64 310.45 258.112 249.68 211.019 PRESSAVG: 87000 -115.459 23.6018 19.857 23.6018 10.2587 -13.7331 19.857 -13.7331 6.27167 GPRESSAVG: 87000 -114.689 19.0219 20.2994 22.5631 10.4923 -12.5184 20.3769 -14.4471 4.44229 TIMING: 87000 CPU: 743.641, 0.00853219/step Wall: 743.641, 0.00853219/step, 0.0308107 hours remaining, 3886.359375 MB of memory in use. ENERGY: 87000 1860.5728 10434.0566 6891.7781 87.8729 -68129.4843 -430.2912 0.0000 0.0000 22130.0476 -27155.4474 312.7836 -49285.4951 -26925.5896 310.5882 201.9928 233.7904 311371.0335 -32.9764 -33.2514 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 -118.019 112.57 281.803 112.57 80.0704 -118.544 281.803 -118.544 239.615 GPRESSURE: 87500 28.2606 119.555 372.568 128.872 -65.0027 -117.54 162.564 -216.671 317.94 PRESSAVG: 87500 -156.576 53.3567 16.3926 53.3567 -150.428 -7.50613 16.3926 -7.50613 1.89808 GPRESSAVG: 87500 -156.527 52.536 16.7601 53.786 -152.373 -8.15701 18.4286 -8.17415 5.27501 TIMING: 87500 CPU: 747.927, 0.008573/step Wall: 747.927, 0.008573/step, 0.0297673 hours remaining, 3886.359375 MB of memory in use. ENERGY: 87500 1836.0693 10450.0694 6904.7946 79.4444 -67818.5657 -528.2848 0.0000 0.0000 21863.5887 -27212.8841 309.0175 -49076.4729 -27022.5171 310.4937 67.2220 93.7326 311866.1494 -101.7019 -101.2084 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 -554.258 179.74 366.066 179.74 -328.516 88.8914 366.066 88.8914 5.0455 GPRESSURE: 88000 -566.865 1.30165 325.649 63.6405 -172.108 -22.1583 454.245 -39.6949 -63.4504 PRESSAVG: 88000 -188.102 87.0682 6.15595 87.0682 -117.966 48.4664 6.15595 48.4664 0.922741 GPRESSAVG: 88000 -187.93 88.0444 5.19416 87.8113 -117.017 47.5007 7.80902 49.3975 0.32193 TIMING: 88000 CPU: 752.228, 0.00860193/step Wall: 752.228, 0.00860193/step, 0.0286731 hours remaining, 3886.359375 MB of memory in use. ENERGY: 88000 1835.3705 10287.0014 6943.3137 77.4138 -67617.2562 -688.6846 0.0000 0.0000 22269.9032 -26892.9382 314.7603 -49162.8414 -26620.4809 310.7254 -292.5762 -267.4746 311652.0646 -101.7150 -101.5416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 754.874 LDB: ============== END OF LOAD BALANCING =============== 754.874 LDB: =============== DONE WITH MIGRATION ================ 754.876 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 755.228 LDB: Largest compute 155 load 0.039914 is 13.4% of average load 0.297895 LDB: Average compute 0.010258 is 3.4% of average load 0.297895 LDB: TIME 755.23 LOAD: AVG 0.297895 MAX 0.334955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 755.233 LOAD: AVG 0.297895 MAX 0.334955 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 755.239 LOAD: AVG 0.297895 MAX 0.31431 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 755.242 LDB: =============== DONE WITH MIGRATION ================ 755.244 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 503.666 55.03 -225.172 55.03 51.8098 -303.621 -225.172 -303.621 124.001 GPRESSURE: 88500 386.152 -129.487 -302.258 3.49868 99.8722 -295.413 -178.729 -313.156 305.782 PRESSAVG: 88500 -58.5143 81.186 0.242971 81.186 8.50201 13.6198 0.242971 13.6198 5.08138 GPRESSAVG: 88500 -60.1404 82.7259 0.997184 80.4021 7.14959 14.4757 0.0140783 12.4367 6.11296 TIMING: 88500 CPU: 756.507, 0.00855772/step Wall: 756.507, 0.00855772/step, 0.0273372 hours remaining, 3886.359375 MB of memory in use. ENERGY: 88500 1898.8474 10328.7116 6918.6992 81.7404 -67781.0738 -528.8347 0.0000 0.0000 22028.3736 -27053.5362 311.3465 -49081.9098 -26859.3886 311.4453 226.4923 263.9353 312031.4258 -14.9770 -15.6259 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 -341.577 -370.809 113.67 -370.809 585.017 18.2959 113.67 18.2959 -519.386 GPRESSURE: 89000 -169.99 -253.399 -43.5789 -369.585 499.316 36.8119 124.179 116.746 -569.346 PRESSAVG: 89000 -11.1378 97.9787 15.972 97.9787 3.25547 -19.8114 15.972 -19.8114 9.6106 GPRESSAVG: 89000 -11.1258 98.8452 15.0569 97.6489 3.73815 -19.8734 16.8477 -18.2321 8.68771 TIMING: 89000 CPU: 760.743, 0.00847284/step Wall: 760.743, 0.00847284/step, 0.0258892 hours remaining, 3886.359375 MB of memory in use. ENERGY: 89000 1883.1861 10259.4418 6944.6613 79.5720 -67510.7599 -725.6911 0.0000 0.0000 21968.2444 -27101.3454 310.4967 -49069.5898 -27018.6995 311.5306 -91.9821 -80.0066 312341.8090 0.5761 0.4334 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 -5.18693 -150.351 -98.1094 -150.351 371.888 89.2739 -98.1094 89.2739 -101.622 GPRESSURE: 89500 27.8695 -190.35 -141.973 -119.495 365.81 -34.6289 -48.8078 164.574 -42.2418 PRESSAVG: 89500 -58.0552 87.8893 4.89927 87.8893 -25.0059 -44.5094 4.89927 -44.5094 -4.08641 GPRESSAVG: 89500 -61.0152 89.3689 5.40371 87.6732 -23.0498 -43.7577 5.23413 -46.1965 -3.39855 TIMING: 89500 CPU: 764.96, 0.00843331/step Wall: 764.96, 0.00843331/step, 0.0245972 hours remaining, 3886.359375 MB of memory in use. ENERGY: 89500 1882.0321 10198.5762 6903.9427 75.8470 -67865.0569 -394.0160 0.0000 0.0000 22057.9838 -27140.6912 311.7650 -49198.6749 -26933.4089 310.7454 88.3596 117.1458 312651.2247 -29.0492 -29.1545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 768.424 LDB: ============== END OF LOAD BALANCING =============== 768.425 LDB: =============== DONE WITH MIGRATION ================ 768.426 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 768.765 LDB: Largest compute 125 load 0.038487 is 13.0% of average load 0.297150 LDB: Average compute 0.010212 is 3.4% of average load 0.297150 LDB: TIME 768.768 LOAD: AVG 0.29715 MAX 0.33433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 768.77 LOAD: AVG 0.29715 MAX 0.33433 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 768.774 LOAD: AVG 0.29715 MAX 0.313512 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 768.777 LDB: =============== DONE WITH MIGRATION ================ 768.78 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 90000 TO 310 KELVIN. PRESSURE: 90000 -384.588 171.834 184.523 171.834 281.347 -358.561 184.523 -358.561 -83.8695 GPRESSURE: 90000 -431.08 210.015 100.787 207.413 209.394 -301.657 242.379 -323.705 46.1717 PRESSAVG: 90000 -173.247 57.7186 0.414432 57.7186 -94.2291 -9.97501 0.414432 -9.97501 -8.98056 GPRESSAVG: 90000 -172.539 59.5359 0.906597 57.328 -95.1268 -11.2114 0.64327 -8.98293 -9.62687 TIMING: 90000 CPU: 769.19, 0.00846081/step Wall: 769.19, 0.00846081/step, 0.0235023 hours remaining, 3886.359375 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 1833.5278 10206.9287 6958.0331 90.3439 -67945.2464 -434.0661 0.0000 0.0000 21988.4821 -27301.9967 310.7827 -49290.4788 -27145.8735 310.5777 -62.3702 -58.5049 312062.9839 -92.1521 -92.4308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES 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 90.1398 130.83 75.2237 130.83 77.4423 361.852 75.2237 361.852 534.501 GPRESSURE: 90500 164.885 232.009 -147.531 50.6593 214.73 464.209 167.402 574.855 377.264 PRESSAVG: 90500 -151.751 73.6884 52.1566 73.6884 -86.7496 40.6694 52.1566 40.6694 27.4653 GPRESSAVG: 90500 -151.871 73.2659 53.0539 72.8452 -85.7604 39.405 52.0893 40.2224 27.2296 TIMING: 90500 CPU: 773.435, 0.00848918/step Wall: 773.435, 0.00848918/step, 0.022402 hours remaining, 3886.359375 MB of memory in use. ENERGY: 90500 1861.0183 10243.4773 6912.6916 83.2984 -67998.1911 -494.2441 0.0000 0.0000 22079.5809 -27312.3687 312.0703 -49391.9496 -27081.1014 309.3095 234.0275 252.2928 311427.1663 -70.3452 -70.1341 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 71.3506 114.133 -306.537 114.133 -341.695 -299.687 -306.537 -299.687 467.081 GPRESSURE: 91000 86.158 -152.004 -312.448 110.88 -191.304 -269.886 -160.898 -73.3154 383.098 PRESSAVG: 91000 -129.607 61.3202 112.209 61.3202 -131.374 29.0995 112.209 29.0995 -4.82903 GPRESSAVG: 91000 -128.816 62.1204 113.465 62.6433 -131.815 30.6191 113.001 27.7317 -4.49073 TIMING: 91000 CPU: 777.691, 0.00851274/step Wall: 777.691, 0.00851274/step, 0.0212819 hours remaining, 3886.359375 MB of memory in use. ENERGY: 91000 1838.6418 10384.8298 6894.8142 82.8997 -67887.8965 -505.2853 0.0000 0.0000 22041.9424 -27150.0538 311.5383 -49191.9961 -26869.9184 309.4067 65.5789 92.6509 311972.5350 -88.6032 -88.3738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 782.021 LDB: ============== END OF LOAD BALANCING =============== 782.022 LDB: =============== DONE WITH MIGRATION ================ 782.023 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 782.361 LDB: Largest compute 155 load 0.038627 is 12.9% of average load 0.298823 LDB: Average compute 0.010285 is 3.4% of average load 0.298823 LDB: TIME 782.364 LOAD: AVG 0.298823 MAX 0.326283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 782.366 LOAD: AVG 0.298823 MAX 0.326283 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 782.37 LOAD: AVG 0.298823 MAX 0.31529 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 782.373 LDB: =============== DONE WITH MIGRATION ================ 782.375 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 -392.579 -44.0606 -2.99287 -44.0606 457.548 -36.4945 -2.99287 -36.4945 -427.328 GPRESSURE: 91500 -163.347 36.4607 -155.247 -103.424 308.437 -209.205 -19.8009 -149.013 -435.964 PRESSAVG: 91500 -79.8447 19.2428 11.9816 19.2428 96.3268 -36.9102 11.9816 -36.9102 0.942221 GPRESSAVG: 91500 -79.6313 19.4423 15.0621 17.1531 95.6656 -38.0121 9.73965 -35.2432 -0.75889 TIMING: 91500 CPU: 781.964, 0.00854477/step Wall: 781.964, 0.00854477/step, 0.0201752 hours remaining, 3886.359375 MB of memory in use. ENERGY: 91500 1915.4435 10359.7640 6940.8403 78.6978 -67792.1787 -573.9753 0.0000 0.0000 21910.7936 -27160.6148 309.6847 -49071.4085 -27027.8448 311.0726 -120.7863 -96.9579 311945.0165 5.8081 5.0918 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 85.878 49.0943 265.566 49.0943 -359.997 213.288 265.566 213.288 426.205 GPRESSURE: 92000 124.777 141.298 184.45 193.678 -266.151 -81.1434 86.3258 169.754 404.158 PRESSAVG: 92000 52.7504 19.7646 23.9578 19.7646 69.0065 -74.9815 23.9578 -74.9815 -13.8298 GPRESSAVG: 92000 52.8086 18.5726 24.0704 19.1753 67.6802 -77.123 23.3379 -75.7977 -15.0477 TIMING: 92000 CPU: 786.223, 0.00851847/step Wall: 786.223, 0.00851847/step, 0.0189299 hours remaining, 3886.359375 MB of memory in use. ENERGY: 92000 1879.1456 10384.0884 6904.4399 77.3974 -67757.4401 -572.4803 0.0000 0.0000 22024.8440 -27060.0052 311.2966 -49084.8492 -26899.2834 310.8655 50.6956 87.5947 311436.7288 35.9757 35.1470 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 -20.8283 63.631 241.165 63.631 -501.709 -92.5523 241.165 -92.5523 -370.652 GPRESSURE: 92500 -76.9864 285.242 193.103 -13.5967 -368.04 -67.9821 201.373 -271.861 -328.595 PRESSAVG: 92500 11.3235 -36.9766 35.5122 -36.9766 89.3621 -46.4662 35.5122 -46.4662 -14.253 GPRESSAVG: 92500 10.0808 -37.0282 35.8095 -37.2118 90.0467 -47.0395 34.1392 -47.6599 -12.1775 TIMING: 92500 CPU: 790.491, 0.0085368/step Wall: 790.491, 0.0085368/step, 0.017785 hours remaining, 3886.359375 MB of memory in use. ENERGY: 92500 1831.8445 10293.3045 6874.7152 78.6817 -67623.0191 -692.2199 0.0000 0.0000 21956.6159 -27280.0773 310.3323 -49236.6931 -27061.7264 310.2382 -297.7297 -257.8740 310568.4390 28.8108 29.3167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 795.661 LDB: ============== END OF LOAD BALANCING =============== 795.661 LDB: =============== DONE WITH MIGRATION ================ 795.662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 796.004 LDB: Largest compute 718 load 0.037676 is 12.7% of average load 0.297120 LDB: Average compute 0.010254 is 3.5% of average load 0.297120 LDB: TIME 796.006 LOAD: AVG 0.29712 MAX 0.329174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 796.009 LOAD: AVG 0.29712 MAX 0.329174 PROXIES: TOTAL 1101 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 796.013 LOAD: AVG 0.29712 MAX 0.313088 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 796.016 LDB: =============== DONE WITH MIGRATION ================ 796.018 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 -659.214 -122.391 85.6019 -122.391 -391.229 23.0304 85.6019 23.0304 181.62 GPRESSURE: 93000 -624.119 -218.33 47.1293 -212.64 -350.065 -47.0753 91.0584 -176.138 218.723 PRESSAVG: 93000 -118.06 -22.9497 -2.19501 -22.9497 -6.80421 -14.3545 -2.19501 -14.3545 3.33705 GPRESSAVG: 93000 -115.906 -25.0759 -0.508572 -23.2953 -7.19145 -15.7526 -1.65443 -14.8733 4.03299 TIMING: 93000 CPU: 794.756, 0.00852845/step Wall: 794.756, 0.00852845/step, 0.0165831 hours remaining, 3886.359375 MB of memory in use. ENERGY: 93000 1852.4606 10416.5601 6877.7850 93.9321 -67729.0968 -830.1501 0.0000 0.0000 21907.6263 -27410.8828 309.6399 -49318.5090 -27235.7454 309.5989 -289.6076 -251.8203 310702.2776 -40.5090 -39.6882 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 -300.072 277.028 130.459 277.028 22.8664 139.449 130.459 139.449 -198.831 GPRESSURE: 93500 -452.662 408.123 258.5 9.25569 163.3 -36.6267 196.797 314.057 -74.3157 PRESSAVG: 93500 -152.991 -44.158 -4.29987 -44.158 -124.602 -30.2647 -4.29987 -30.2647 13.334 GPRESSAVG: 93500 -151.911 -42.0026 -3.00194 -46.0986 -124.488 -29.816 -5.42024 -31.0399 13.3791 TIMING: 93500 CPU: 798.985, 0.00845788/step Wall: 798.985, 0.00845788/step, 0.0152712 hours remaining, 3886.359375 MB of memory in use. ENERGY: 93500 1845.3000 10288.3250 6888.3391 68.0224 -67790.1604 -646.8872 0.0000 0.0000 21923.7682 -27423.2930 309.8680 -49347.0611 -27335.3167 309.6004 -158.6789 -121.2258 310731.3100 -88.0864 -87.6733 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 206.391 -154.699 452.084 -154.699 -184.751 -335.137 452.084 -335.137 -558.726 GPRESSURE: 94000 152.93 -133.633 370.511 -147.251 -81.2679 -233.322 365.396 -240.571 -532.986 PRESSAVG: 94000 -31.7494 -14.8997 0.0706078 -14.8997 -37.1283 14.0285 0.0706079 14.0285 2.22825 GPRESSAVG: 94000 -31.9509 -13.8968 -1.12434 -14.7615 -37.4088 14.7762 -2.80503 13.3171 3.20314 TIMING: 94000 CPU: 803.23, 0.00849155/step Wall: 803.23, 0.00849155/step, 0.0141526 hours remaining, 3886.359375 MB of memory in use. ENERGY: 94000 1844.1166 10352.2375 6940.9080 88.8031 -68012.7113 -558.5561 0.0000 0.0000 21966.3880 -27378.8141 310.4704 -49345.2022 -27166.1868 310.3612 -179.0287 -153.7746 310659.4075 -22.2165 -22.0522 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 227.487 -114.656 45.5989 -114.656 -114.619 -131.13 45.5989 -131.13 -369.711 GPRESSURE: 94500 161.162 -233.418 153.179 6.07665 11.5764 -126.889 -68.7613 46.6167 -368.86 PRESSAVG: 94500 -101.606 -22.9781 20.5871 -22.9781 12.2257 1.12006 20.5871 1.12007 -2.6901 GPRESSAVG: 94500 -102.812 -22.8734 20.9329 -24.2636 14.7483 -2.32906 19.912 1.41408 -3.85704 TIMING: 94500 CPU: 807.464, 0.00846827/step Wall: 807.464, 0.00846827/step, 0.0129376 hours remaining, 3886.359375 MB of memory in use. ENERGY: 94500 1838.4049 10449.4999 6853.9669 84.3332 -67781.7153 -611.8932 0.0000 0.0000 21919.2662 -27248.1375 309.8044 -49167.4037 -27034.9752 310.0420 -85.6141 -65.3737 312366.2100 -30.6901 -30.6404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 809.245 LDB: ============== END OF LOAD BALANCING =============== 809.245 LDB: =============== DONE WITH MIGRATION ================ 809.246 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 809.584 LDB: Largest compute 718 load 0.038607 is 13.0% of average load 0.297073 LDB: Average compute 0.010246 is 3.4% of average load 0.297073 LDB: TIME 809.586 LOAD: AVG 0.297073 MAX 0.324715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 809.589 LOAD: AVG 0.297073 MAX 0.324715 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 809.593 LOAD: AVG 0.297073 MAX 0.313078 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 809.596 LDB: =============== DONE WITH MIGRATION ================ 809.597 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 -695.738 44.1558 236.003 44.1558 253.741 203.417 236.003 203.417 -359.113 GPRESSURE: 95000 -657.142 24.0128 92.4526 58.5514 226.899 201.004 262.511 259.189 -257.456 PRESSAVG: 95000 -146.761 50.6963 -17.8152 50.6963 46.588 42.9632 -17.8152 42.9632 6.66502 GPRESSAVG: 95000 -146.871 50.2901 -19.3187 49.7615 45.6807 44.0925 -17.944 40.4617 8.33194 TIMING: 95000 CPU: 811.72, 0.00851117/step Wall: 811.72, 0.00851117/step, 0.0118211 hours remaining, 3886.359375 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 1841.1012 10235.8235 6846.4207 95.5306 -67687.6967 -657.7087 0.0000 0.0000 21903.1272 -27423.4021 309.5763 -49326.5293 -27278.7610 310.0640 -267.0365 -229.2331 312066.8208 -31.1692 -30.9527 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 271.972 336.989 225.839 336.989 -375.79 -139.21 225.839 -139.21 631.373 GPRESSURE: 95500 227.597 104.761 199.667 573.547 -268.316 -46.4471 -15.5632 -117.239 623.965 PRESSAVG: 95500 -93.9767 -8.39404 -13.2656 -8.39404 -31.0901 -56.9025 -13.2656 -56.9025 8.53557 GPRESSAVG: 95500 -91.4527 -8.40814 -13.2182 -7.3482 -33.2329 -55.6041 -11.2044 -55.1993 7.63738 TIMING: 95500 CPU: 815.967, 0.0084949/step Wall: 815.967, 0.0084949/step, 0.0106186 hours remaining, 3886.359375 MB of memory in use. ENERGY: 95500 1923.1231 10331.5442 6961.4244 68.8047 -67904.1758 -538.6570 0.0000 0.0000 22115.4516 -27042.4849 312.5773 -49157.9366 -26818.6806 309.6009 175.8517 194.4154 310565.3214 -38.8437 -39.0161 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 409.615 -398.82 243.181 -398.82 -283.669 308.138 243.181 308.138 326.019 GPRESSURE: 96000 468.481 -296.337 406.04 -420.54 -185.001 300.447 182.905 354.997 216.594 PRESSAVG: 96000 -115.012 -9.4127 24.1242 -9.4127 59.4246 19.134 24.1242 19.134 1.1351 GPRESSAVG: 96000 -115.141 -8.70794 24.5495 -10.6374 57.1291 20.1767 22.53 17.5829 -0.127038 TIMING: 96000 CPU: 820.219, 0.00850244/step Wall: 820.219, 0.00850244/step, 0.00944716 hours remaining, 3886.359375 MB of memory in use. ENERGY: 96000 1880.1236 10350.5635 6921.7490 86.1941 -67627.1670 -659.0866 0.0000 0.0000 21747.3845 -27300.2389 307.3751 -49047.6234 -27213.4586 310.9590 150.6550 166.6916 311017.8325 -18.1507 -19.3796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 822.849 LDB: ============== END OF LOAD BALANCING =============== 822.849 LDB: =============== DONE WITH MIGRATION ================ 822.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 823.19 LDB: Largest compute 130 load 0.042992 is 14.4% of average load 0.297609 LDB: Average compute 0.010269 is 3.5% of average load 0.297609 LDB: TIME 823.194 LOAD: AVG 0.297609 MAX 0.326652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 823.196 LOAD: AVG 0.297609 MAX 0.326652 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 823.2 LOAD: AVG 0.297609 MAX 0.314009 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 823.203 LDB: =============== DONE WITH MIGRATION ================ 823.205 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 -243.052 -259.028 4.45221 -259.028 4.87268 39.4616 4.45221 39.4616 151.482 GPRESSURE: 96500 -117.697 -139.785 4.8128 -182.255 -85.5993 93.5653 -53.0858 -49.0471 216.429 PRESSAVG: 96500 -118.673 -89.732 -3.21943 -89.732 -15.5828 -32.5388 -3.21943 -32.5388 -21.6376 GPRESSAVG: 96500 -117.739 -88.5072 -3.05957 -90.1033 -16.973 -30.7273 -3.66522 -32.1166 -19.3033 TIMING: 96500 CPU: 824.473, 0.00850954/step Wall: 824.473, 0.00850954/step, 0.00827317 hours remaining, 3886.359375 MB of memory in use. ENERGY: 96500 1895.1515 10241.0536 6926.5554 87.0809 -67782.0914 -619.1220 0.0000 0.0000 22020.3385 -27231.0336 311.2330 -49251.3721 -27013.1270 309.5452 -28.8991 4.3776 311651.4870 -51.9643 -51.3383 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 -134.647 -253.807 30.5975 -253.807 -23.2917 -71.8685 30.5975 -71.8685 179.113 GPRESSURE: 97000 -270.439 -315.239 128.422 -232.542 24.8792 -165.394 35.8314 13.8197 368.77 PRESSAVG: 97000 -39.9818 -8.89347 16.9899 -8.89347 -59.2297 25.1076 16.9899 25.1076 6.68774 GPRESSAVG: 97000 -38.8567 -8.40593 17.3285 -6.71575 -58.0734 25.8876 17.5279 23.4639 7.79879 TIMING: 97000 CPU: 828.704, 0.00846032/step Wall: 828.704, 0.00846032/step, 0.00705027 hours remaining, 3886.359375 MB of memory in use. ENERGY: 97000 1878.6088 10435.3489 6970.9601 84.5686 -68038.0738 -498.9835 0.0000 0.0000 22205.3626 -26962.2083 313.8481 -49167.5709 -26595.4886 309.8685 7.0581 41.0702 310139.2802 -30.8412 -29.7104 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 -186.016 132.065 -191.123 132.065 -581.294 -136.372 -191.123 -136.372 361.679 GPRESSURE: 97500 -124.306 305.374 -119.849 111.421 -529.023 -67.1156 -124.508 -312.171 349.774 PRESSAVG: 97500 -73.642 21.8218 23.6162 21.8218 -42.8139 18.8739 23.6162 18.8739 7.63963 GPRESSAVG: 97500 -72.5465 21.35 22.7649 20.5718 -43.0972 21.4494 25.9786 17.1903 6.39224 TIMING: 97500 CPU: 832.955, 0.00850218/step Wall: 832.955, 0.00850219/step, 0.0059043 hours remaining, 3886.359375 MB of memory in use. ENERGY: 97500 1908.0101 10314.6148 6887.6746 86.7895 -67771.6165 -570.0931 0.0000 0.0000 21923.1556 -27221.4649 309.8594 -49144.6205 -27056.5381 310.8570 -135.2100 -101.1853 312918.2581 -36.2721 -36.4172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 836.422 LDB: ============== END OF LOAD BALANCING =============== 836.423 LDB: =============== DONE WITH MIGRATION ================ 836.424 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 836.765 LDB: Largest compute 3149 load 0.038838 is 13.1% of average load 0.297006 LDB: Average compute 0.010224 is 3.4% of average load 0.297006 LDB: TIME 836.768 LOAD: AVG 0.297006 MAX 0.328323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 836.77 LOAD: AVG 0.297006 MAX 0.328323 PROXIES: TOTAL 1100 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 836.774 LOAD: AVG 0.297006 MAX 0.313308 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 836.777 LDB: =============== DONE WITH MIGRATION ================ 836.779 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 -220.209 -520.803 -5.98606 -520.803 -124.888 85.3095 -5.98606 85.3095 -56.6238 GPRESSURE: 98000 -376.573 -397.478 -16.2009 -535.763 73.4791 128.043 113.441 400.825 -42.1647 PRESSAVG: 98000 -57.6145 -39.0713 -34.9122 -39.0713 -95.6791 -53.8067 -34.9122 -53.8067 19.024 GPRESSAVG: 98000 -56.7528 -40.9304 -33.5118 -39.2695 -95.4806 -53.7221 -34.999 -52.794 17.8936 TIMING: 98000 CPU: 837.216, 0.00852241/step Wall: 837.216, 0.00852241/step, 0.00473467 hours remaining, 3886.359375 MB of memory in use. ENERGY: 98000 1873.2447 10231.0647 6883.9693 86.4494 -67654.4891 -610.0335 0.0000 0.0000 22111.4475 -27078.3470 312.5207 -49189.7945 -26795.7860 310.6031 -133.9071 -115.0861 310766.2580 -44.7566 -44.7799 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 -189.743 -176.486 121.05 -176.486 -429.797 -216.104 121.05 -216.104 123.392 GPRESSURE: 98500 -166.58 -57.2105 107.755 -191.533 -225.697 5.19997 139.965 -242.661 -30.7808 PRESSAVG: 98500 -78.1061 -56.8189 0.238376 -56.8189 -94.8921 -3.68523 0.238376 -3.68523 -2.02317 GPRESSAVG: 98500 -76.8427 -56.2702 1.51654 -58.3499 -93.7103 -5.04383 -1.07414 -3.86104 -0.623895 TIMING: 98500 CPU: 841.436, 0.00844012/step Wall: 841.436, 0.00844012/step, 0.00351672 hours remaining, 3886.359375 MB of memory in use. ENERGY: 98500 1844.1629 10278.9457 6952.4692 80.6796 -67776.5877 -697.9330 0.0000 0.0000 21918.6119 -27399.6514 309.7952 -49318.2633 -27269.6462 309.7203 -165.3829 -141.0192 310942.9090 -58.3404 -57.0590 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 -64.0836 305.604 273.848 305.604 -51.8419 135.935 273.848 135.935 -238.13 GPRESSURE: 99000 134.034 464.868 298.951 385.455 -143.1 159.877 -16.16 295.139 -341.259 PRESSAVG: 99000 -75.7644 95.3744 -66.1913 95.3744 -122.045 -7.7626 -66.1913 -7.7626 -6.19776 GPRESSAVG: 99000 -76.1148 95.3223 -66.9027 96.437 -122.875 -8.3636 -64.294 -7.50603 -5.42132 TIMING: 99000 CPU: 845.671, 0.00846934/step Wall: 845.671, 0.00846934/step, 0.00235259 hours remaining, 3886.359375 MB of memory in use. ENERGY: 99000 1799.5274 10443.4055 6877.6468 75.1380 -67850.5890 -665.2745 0.0000 0.0000 21956.5098 -27363.6359 310.3308 -49320.1457 -27249.7847 309.4933 -118.0187 -116.7749 311067.3733 -68.0024 -68.1369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 849.98 LDB: ============== END OF LOAD BALANCING =============== 849.98 LDB: =============== DONE WITH MIGRATION ================ 849.981 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 850.321 LDB: Largest compute 1180 load 0.039427 is 13.2% of average load 0.297647 LDB: Average compute 0.010240 is 3.4% of average load 0.297647 LDB: TIME 850.324 LOAD: AVG 0.297647 MAX 0.326335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.36 MB LDB: TIME 850.326 LOAD: AVG 0.297647 MAX 0.326335 PROXIES: TOTAL 1099 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: TIME 850.33 LOAD: AVG 0.297647 MAX 0.313959 PROXIES: TOTAL 1097 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3886.36 MB LDB: ============== END OF LOAD BALANCING =============== 850.333 LDB: =============== DONE WITH MIGRATION ================ 850.336 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 185.183 152.424 12.0881 152.424 65.4944 -104.293 12.0881 -104.293 1045.61 GPRESSURE: 99500 208.158 199.473 -46.5294 107.223 145.428 -186.976 -22.3224 -241.863 951.61 PRESSAVG: 99500 -18.8636 54.2062 -9.26578 54.2062 -23.9281 19.5794 -9.26578 19.5794 9.35239 GPRESSAVG: 99500 -21.4241 55.3369 -10.7781 56.622 -24.482 18.243 -11.6747 17.9183 9.77951 TIMING: 99500 CPU: 849.909, 0.00847575/step Wall: 849.909, 0.00847575/step, 0.00117719 hours remaining, 3886.359375 MB of memory in use. ENERGY: 99500 1846.5804 10324.0593 6917.0462 83.9730 -68086.7008 -442.5582 0.0000 0.0000 22023.6867 -27333.9134 311.2803 -49357.6000 -27269.2514 310.0879 432.0949 435.0657 310751.2665 -11.1464 -12.0422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 197.682 -89.0843 -88.9927 -89.0843 -224.771 -145.433 -88.9927 -145.433 517.729 GPRESSURE: 100000 189.673 -90.8179 -36.0665 -302.712 -161.915 -189.376 155.347 -151.1 547.388 PRESSAVG: 100000 -102.83 15.4526 -63.1539 15.4526 -138.114 -60.9675 -63.1539 -60.9675 -8.95959 GPRESSAVG: 100000 -102.168 16.5947 -62.4778 15.4373 -136.882 -61.4542 -62.442 -62.296 -9.19844 TIMING: 100000 CPU: 854.119, 0.00842068/step Wall: 854.119, 0.00842068/step, 0 hours remaining, 3886.359375 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 1848.7897 10280.1297 6868.3692 80.8595 -67739.8574 -743.3889 0.0000 0.0000 22092.6936 -27312.4046 312.2556 -49405.0982 -27071.6159 309.2749 163.5467 191.7155 311702.8117 -83.3014 -82.7496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 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: 856.016602 CPUTime: 856.016602 Memory: 3886.359375 MB End of program Application 7845525 resources: utime ~109186s, stime ~445s, Rss ~44900, inblocks ~109236, outblocks ~944201