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 nid01087 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0802031 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil3.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128_2 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil2.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 83.806 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 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 equil3.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil3.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil3 Info: RESTART FILENAME equil3 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 0.000233135 0.000234253 -0.000182542 Info: CELL FLUCTUATION IS ANISOTROPIC 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 84 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 1396042280 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil2.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 5077 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: 1.09858 Info: TIME FOR READING PDB FILE: 0.23182 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36250 ATOMS Info: 29752 BONDS Info: 39025 ANGLES Info: 45442 DIHEDRALS Info: 323 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29553 RIGID BONDS Info: 79197 DEGREES OF FREEDOM Info: 13076 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 13076 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 212744 amu Info: TOTAL CHARGE = 6.8564e-06 e Info: MASS DENSITY = 1.01319 g/cm^3 Info: ATOM DENSITY = 0.103964 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 19.492 s, 3314.21 MB of memory in use Info: Startup phase 0 took 0.000405073 s, 3314.21 MB of memory in use Info: Startup phase 1 took 0.207292 s, 3323.71 MB of memory in use Info: Startup phase 2 took 0.000469923 s, 3323.71 MB of memory in use Info: Startup phase 3 took 0.00019908 s, 3323.71 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 -0.0364375 -0.0175966 0.0330763 Info: LARGEST PATCH (2) HAS 483 ATOMS Info: Startup phase 4 took 0.028352 s, 3330.54 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 0.00706291 s, 3330.54 MB of memory in use Info: Startup phase 6 took 0.00605488 s, 3330.54 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011925 s, 3330.54 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 0.0062542 s, 3330.54 MB of memory in use Info: Startup phase 9 took 0.000253916 s, 3330.54 MB of memory in use Info: Startup phase 10 took 8.29697e-05 s, 3330.54 MB of memory in use Info: Finished startup at 19.7603 s, 3330.54 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 380.863 192.672 -69.8305 192.672 465.998 -326.099 -69.8305 -326.099 317.386 GPRESSURE: 0 511.401 175.641 -95.0827 107.374 477.035 -353.887 106.311 -337.234 244.067 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1875.6622 10393.6540 6801.7016 89.5361 -81372.5788 608.6817 0.0000 0.0000 24401.0138 -37202.3295 310.0913 -61603.3433 -37022.5178 310.0913 388.0822 410.8345 348678.3249 388.0822 410.8345 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 19.8923 LDB: ============== END OF LOAD BALANCING =============== 19.8927 LDB: =============== DONE WITH MIGRATION ================ 19.8936 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20.3421 LDB: Largest compute 1224 load 0.109453 is 42.3% of average load 0.259035 LDB: Average compute 0.010785 is 4.2% of average load 0.259035 LDB: Partitioning computes with target load 0.025903 LDB: Partitioning compute 107 with load 0.057999 by 3 LDB: Partitioning compute 674 with load 0.097839 by 4 LDB: Partitioning compute 678 with load 0.029359 by 2 LDB: Partitioning compute 688 with load 0.027878 by 2 LDB: Partitioning compute 159 with load 0.056577 by 3 LDB: Partitioning compute 1818 with load 0.085339 by 4 LDB: Partitioning compute 116 with load 0.055024 by 3 LDB: Partitioning compute 872 with load 0.090272 by 4 LDB: Partitioning compute 876 with load 0.028975 by 2 LDB: Partitioning compute 886 with load 0.032586 by 2 LDB: Partitioning compute 103 with load 0.058275 by 3 LDB: Partitioning compute 586 with load 0.081282 by 4 LDB: Partitioning compute 600 with load 0.031004 by 2 LDB: Partitioning compute 148 with load 0.057480 by 3 LDB: Partitioning compute 1576 with load 0.077253 by 3 LDB: Partitioning compute 102 with load 0.061889 by 3 LDB: Partitioning compute 564 with load 0.097968 by 4 LDB: Partitioning compute 568 with load 0.027108 by 2 LDB: Partitioning compute 578 with load 0.032534 by 2 LDB: Partitioning compute 128 with load 0.060130 by 3 LDB: Partitioning compute 1136 with load 0.085592 by 4 LDB: Partitioning compute 1150 with load 0.025956 by 2 LDB: Partitioning compute 152 with load 0.056462 by 3 LDB: Partitioning compute 1664 with load 0.084167 by 4 LDB: Partitioning compute 1668 with load 0.026702 by 2 LDB: Partitioning compute 1678 with load 0.027783 by 2 LDB: Partitioning compute 165 with load 0.056697 by 3 LDB: Partitioning compute 1950 with load 0.081958 by 4 LDB: Partitioning compute 108 with load 0.064186 by 3 LDB: Partitioning compute 696 with load 0.093570 by 4 LDB: Partitioning compute 700 with load 0.028075 by 2 LDB: Partitioning compute 710 with load 0.029046 by 2 LDB: Partitioning compute 141 with load 0.061066 by 3 LDB: Partitioning compute 1422 with load 0.094374 by 4 LDB: Partitioning compute 1426 with load 0.029075 by 2 LDB: Partitioning compute 1436 with load 0.028221 by 2 LDB: Partitioning compute 110 with load 0.060392 by 3 LDB: Partitioning compute 740 with load 0.081913 by 4 LDB: Partitioning compute 754 with load 0.028101 by 2 LDB: Partitioning compute 87 with load 0.058735 by 3 LDB: Partitioning compute 234 with load 0.090034 by 4 LDB: Partitioning compute 248 with load 0.028387 by 2 LDB: Partitioning compute 162 with load 0.052272 by 3 LDB: Partitioning compute 1884 with load 0.076158 by 3 LDB: Partitioning compute 1898 with load 0.026826 by 2 LDB: Partitioning compute 131 with load 0.068491 by 3 LDB: Partitioning compute 1202 with load 0.096630 by 4 LDB: Partitioning compute 1206 with load 0.028534 by 2 LDB: Partitioning compute 1216 with load 0.026749 by 2 LDB: Partitioning compute 149 with load 0.058563 by 3 LDB: Partitioning compute 1598 with load 0.086808 by 4 LDB: Partitioning compute 1612 with load 0.029502 by 2 LDB: Partitioning compute 112 with load 0.064879 by 3 LDB: Partitioning compute 784 with load 0.082175 by 4 LDB: Partitioning compute 788 with load 0.026034 by 2 LDB: Partitioning compute 798 with load 0.031800 by 2 LDB: Partitioning compute 136 with load 0.065951 by 3 LDB: Partitioning compute 1312 with load 0.096870 by 4 LDB: Partitioning compute 1316 with load 0.028721 by 2 LDB: Partitioning compute 1326 with load 0.027560 by 2 LDB: Partitioning compute 93 with load 0.064488 by 3 LDB: Partitioning compute 366 with load 0.103224 by 4 LDB: Partitioning compute 380 with load 0.034517 by 2 LDB: Partitioning compute 157 with load 0.056340 by 3 LDB: Partitioning compute 1774 with load 0.082508 by 4 LDB: Partitioning compute 1788 with load 0.028212 by 2 LDB: Partitioning compute 120 with load 0.057757 by 3 LDB: Partitioning compute 960 with load 0.095537 by 4 LDB: Partitioning compute 101 with load 0.058815 by 3 LDB: Partitioning compute 542 with load 0.092664 by 4 LDB: Partitioning compute 556 with load 0.028466 by 2 LDB: Partitioning compute 114 with load 0.056128 by 3 LDB: Partitioning compute 828 with load 0.082352 by 4 LDB: Partitioning compute 842 with load 0.028138 by 2 LDB: Partitioning compute 122 with load 0.054116 by 3 LDB: Partitioning compute 1004 with load 0.096255 by 4 LDB: Partitioning compute 1008 with load 0.026561 by 2 LDB: Partitioning compute 1018 with load 0.034272 by 2 LDB: Partitioning compute 91 with load 0.068832 by 3 LDB: Partitioning compute 322 with load 0.102905 by 4 LDB: Partitioning compute 326 with load 0.027302 by 2 LDB: Partitioning compute 336 with load 0.031681 by 2 LDB: Partitioning compute 143 with load 0.068127 by 3 LDB: Partitioning compute 1466 with load 0.092605 by 4 LDB: Partitioning compute 1470 with load 0.028112 by 2 LDB: Partitioning compute 86 with load 0.076609 by 3 LDB: Partitioning compute 212 with load 0.107018 by 5 LDB: Partitioning compute 216 with load 0.033576 by 2 LDB: Partitioning compute 226 with load 0.034462 by 2 LDB: Partitioning compute 164 with load 0.058120 by 3 LDB: Partitioning compute 1928 with load 0.085111 by 4 LDB: Partitioning compute 1932 with load 0.026959 by 2 LDB: Partitioning compute 1942 with load 0.026935 by 2 LDB: Partitioning compute 156 with load 0.049707 by 2 LDB: Partitioning compute 1752 with load 0.075394 by 3 LDB: Partitioning compute 88 with load 0.067895 by 3 LDB: Partitioning compute 256 with load 0.105299 by 5 LDB: Partitioning compute 260 with load 0.031010 by 2 LDB: Partitioning compute 270 with load 0.030514 by 2 LDB: Partitioning compute 150 with load 0.054153 by 3 LDB: Partitioning compute 1620 with load 0.073293 by 3 LDB: Partitioning compute 109 with load 0.054421 by 3 LDB: Partitioning compute 718 with load 0.083415 by 4 LDB: Partitioning compute 732 with load 0.028800 by 2 LDB: Partitioning compute 129 with load 0.059559 by 3 LDB: Partitioning compute 1158 with load 0.104089 by 5 LDB: Partitioning compute 1162 with load 0.029802 by 2 LDB: Partitioning compute 1172 with load 0.029953 by 2 LDB: Partitioning compute 130 with load 0.069376 by 3 LDB: Partitioning compute 1180 with load 0.099170 by 4 LDB: Partitioning compute 1184 with load 0.029297 by 2 LDB: Partitioning compute 1194 with load 0.027040 by 2 LDB: Partitioning compute 115 with load 0.054222 by 3 LDB: Partitioning compute 850 with load 0.076507 by 3 LDB: Partitioning compute 864 with load 0.026505 by 2 LDB: Partitioning compute 151 with load 0.049749 by 2 LDB: Partitioning compute 1642 with load 0.072426 by 3 LDB: Partitioning compute 139 with load 0.060628 by 3 LDB: Partitioning compute 1378 with load 0.087230 by 4 LDB: Partitioning compute 1382 with load 0.026842 by 2 LDB: Partitioning compute 1392 with load 0.026741 by 2 LDB: Partitioning compute 95 with load 0.064846 by 3 LDB: Partitioning compute 410 with load 0.100447 by 4 LDB: Partitioning compute 414 with load 0.028533 by 2 LDB: Partitioning compute 424 with load 0.031440 by 2 LDB: Partitioning compute 94 with load 0.060598 by 3 LDB: Partitioning compute 388 with load 0.083549 by 4 LDB: Partitioning compute 402 with load 0.026046 by 2 LDB: Partitioning compute 137 with load 0.068805 by 3 LDB: Partitioning compute 1334 with load 0.097288 by 4 LDB: Partitioning compute 1338 with load 0.026740 by 2 LDB: Partitioning compute 1348 with load 0.029094 by 2 LDB: Partitioning compute 135 with load 0.066368 by 3 LDB: Partitioning compute 1290 with load 0.095759 by 4 LDB: Partitioning compute 1304 with load 0.026786 by 2 LDB: Partitioning compute 158 with load 0.067195 by 3 LDB: Partitioning compute 1796 with load 0.090127 by 4 LDB: Partitioning compute 1800 with load 0.028272 by 2 LDB: Partitioning compute 1810 with load 0.028841 by 2 LDB: Partitioning compute 163 with load 0.051862 by 3 LDB: Partitioning compute 1906 with load 0.074017 by 3 LDB: Partitioning compute 123 with load 0.065620 by 3 LDB: Partitioning compute 1026 with load 0.086128 by 4 LDB: Partitioning compute 121 with load 0.062923 by 3 LDB: Partitioning compute 982 with load 0.091307 by 4 LDB: Partitioning compute 986 with load 0.025953 by 2 LDB: Partitioning compute 996 with load 0.029171 by 2 LDB: Partitioning compute 144 with load 0.063296 by 3 LDB: Partitioning compute 1488 with load 0.098441 by 4 LDB: Partitioning compute 1492 with load 0.028345 by 2 LDB: Partitioning compute 1502 with load 0.027627 by 2 LDB: Partitioning compute 96 with load 0.061857 by 3 LDB: Partitioning compute 432 with load 0.099214 by 4 LDB: Partitioning compute 436 with load 0.029034 by 2 LDB: Partitioning compute 446 with load 0.030001 by 2 LDB: Partitioning compute 89 with load 0.064707 by 3 LDB: Partitioning compute 278 with load 0.087878 by 4 LDB: Partitioning compute 282 with load 0.026911 by 2 LDB: Partitioning compute 292 with load 0.027436 by 2 LDB: Partitioning compute 142 with load 0.056455 by 3 LDB: Partitioning compute 1444 with load 0.088363 by 4 LDB: Partitioning compute 100 with load 0.060026 by 3 LDB: Partitioning compute 520 with load 0.094783 by 4 LDB: Partitioning compute 524 with load 0.029897 by 2 LDB: Partitioning compute 534 with load 0.032547 by 2 LDB: Partitioning compute 154 with load 0.062158 by 3 LDB: Partitioning compute 1708 with load 0.087809 by 4 LDB: Partitioning compute 1722 with load 0.028837 by 2 LDB: Partitioning compute 117 with load 0.056655 by 3 LDB: Partitioning compute 894 with load 0.076589 by 3 LDB: Partitioning compute 908 with load 0.027240 by 2 LDB: Partitioning compute 167 with load 0.058993 by 3 LDB: Partitioning compute 1994 with load 0.076138 by 3 LDB: Partitioning compute 134 with load 0.061290 by 3 LDB: Partitioning compute 1268 with load 0.093401 by 4 LDB: Partitioning compute 1272 with load 0.028338 by 2 LDB: Partitioning compute 1282 with load 0.026215 by 2 LDB: Partitioning compute 105 with load 0.060299 by 3 LDB: Partitioning compute 630 with load 0.089004 by 4 LDB: Partitioning compute 644 with load 0.029666 by 2 LDB: Partitioning compute 138 with load 0.068357 by 3 LDB: Partitioning compute 1356 with load 0.105710 by 5 LDB: Partitioning compute 1360 with load 0.028836 by 2 LDB: Partitioning compute 1370 with load 0.030179 by 2 LDB: Partitioning compute 126 with load 0.068739 by 3 LDB: Partitioning compute 1092 with load 0.091264 by 4 LDB: Partitioning compute 1106 with load 0.028638 by 2 LDB: Partitioning compute 84 with load 0.068275 by 3 LDB: Partitioning compute 168 with load 0.101021 by 4 LDB: Partitioning compute 172 with load 0.030986 by 2 LDB: Partitioning compute 182 with load 0.032540 by 2 LDB: Partitioning compute 147 with load 0.062598 by 3 LDB: Partitioning compute 1554 with load 0.087825 by 4 LDB: Partitioning compute 1558 with load 0.026064 by 2 LDB: Partitioning compute 1568 with load 0.028190 by 2 LDB: Partitioning compute 92 with load 0.063063 by 3 LDB: Partitioning compute 344 with load 0.099289 by 4 LDB: Partitioning compute 348 with load 0.030862 by 2 LDB: Partitioning compute 358 with load 0.030486 by 2 LDB: Partitioning compute 113 with load 0.055819 by 3 LDB: Partitioning compute 806 with load 0.086940 by 4 LDB: Partitioning compute 810 with load 0.026069 by 2 LDB: Partitioning compute 820 with load 0.027733 by 2 LDB: Partitioning compute 99 with load 0.065109 by 3 LDB: Partitioning compute 498 with load 0.085648 by 4 LDB: Partitioning compute 502 with load 0.027725 by 2 LDB: Partitioning compute 512 with load 0.032405 by 2 LDB: Partitioning compute 155 with load 0.057480 by 3 LDB: Partitioning compute 1730 with load 0.074696 by 3 LDB: Partitioning compute 111 with load 0.055902 by 3 LDB: Partitioning compute 762 with load 0.077492 by 3 LDB: Partitioning compute 776 with load 0.028867 by 2 LDB: Partitioning compute 145 with load 0.065714 by 3 LDB: Partitioning compute 1510 with load 0.104135 by 5 LDB: Partitioning compute 1514 with load 0.034096 by 2 LDB: Partitioning compute 1524 with load 0.026626 by 2 LDB: Partitioning compute 118 with load 0.053407 by 3 LDB: Partitioning compute 916 with load 0.084528 by 4 LDB: Partitioning compute 97 with load 0.061214 by 3 LDB: Partitioning compute 454 with load 0.090488 by 4 LDB: Partitioning compute 468 with load 0.031773 by 2 LDB: Partitioning compute 153 with load 0.058847 by 3 LDB: Partitioning compute 1686 with load 0.088957 by 4 LDB: Partitioning compute 1690 with load 0.026408 by 2 LDB: Partitioning compute 1700 with load 0.028648 by 2 LDB: Partitioning compute 90 with load 0.057420 by 3 LDB: Partitioning compute 300 with load 0.089494 by 4 LDB: Partitioning compute 304 with load 0.026135 by 2 LDB: Partitioning compute 314 with load 0.027339 by 2 LDB: Partitioning compute 166 with load 0.051901 by 3 LDB: Partitioning compute 1972 with load 0.078819 by 4 LDB: Partitioning compute 132 with load 0.070000 by 3 LDB: Partitioning compute 1224 with load 0.109453 by 5 LDB: Partitioning compute 1228 with load 0.032314 by 2 LDB: Partitioning compute 1238 with load 0.027066 by 2 LDB: Partitioning compute 127 with load 0.059905 by 3 LDB: Partitioning compute 1114 with load 0.087337 by 4 LDB: Partitioning compute 1118 with load 0.027503 by 2 LDB: Partitioning compute 1128 with load 0.027025 by 2 LDB: Partitioning compute 125 with load 0.060950 by 3 LDB: Partitioning compute 1070 with load 0.084527 by 4 LDB: Partitioning compute 1084 with load 0.030106 by 2 LDB: Partitioning compute 104 with load 0.058790 by 3 LDB: Partitioning compute 608 with load 0.091397 by 4 LDB: Partitioning compute 612 with load 0.031577 by 2 LDB: Partitioning compute 622 with load 0.028985 by 2 LDB: Partitioning compute 160 with load 0.060734 by 3 LDB: Partitioning compute 1840 with load 0.091489 by 4 LDB: Partitioning compute 1854 with load 0.026008 by 2 LDB: Partitioning compute 106 with load 0.052582 by 3 LDB: Partitioning compute 652 with load 0.077555 by 3 LDB: Partitioning compute 124 with load 0.060849 by 3 LDB: Partitioning compute 1048 with load 0.101171 by 4 LDB: Partitioning compute 1052 with load 0.032997 by 2 LDB: Partitioning compute 1062 with load 0.030713 by 2 LDB: Partitioning compute 140 with load 0.065835 by 3 LDB: Partitioning compute 1400 with load 0.087436 by 4 LDB: Partitioning compute 1404 with load 0.032899 by 2 LDB: Partitioning compute 1414 with load 0.027911 by 2 LDB: Partitioning compute 146 with load 0.065205 by 3 LDB: Partitioning compute 1532 with load 0.094918 by 4 LDB: Partitioning compute 1536 with load 0.026633 by 2 LDB: Partitioning compute 1546 with load 0.028883 by 2 LDB: Partitioning compute 98 with load 0.054627 by 3 LDB: Partitioning compute 476 with load 0.085997 by 4 LDB: Partitioning compute 490 with load 0.028961 by 2 LDB: Partitioning compute 85 with load 0.061252 by 3 LDB: Partitioning compute 190 with load 0.105767 by 5 LDB: Partitioning compute 194 with load 0.029469 by 2 LDB: Partitioning compute 204 with load 0.029341 by 2 LDB: Partitioning compute 133 with load 0.065378 by 3 LDB: Partitioning compute 1246 with load 0.098977 by 4 LDB: Partitioning compute 1250 with load 0.028657 by 2 LDB: Partitioning compute 1260 with load 0.027557 by 2 LDB: Partitioning compute 119 with load 0.059635 by 3 LDB: Partitioning compute 938 with load 0.079345 by 4 LDB: Partitioning compute 161 with load 0.056659 by 3 LDB: Partitioning compute 1862 with load 0.080212 by 4 LDB: Partitioning compute 1866 with load 0.026539 by 2 LDB: Increased migratable compute count from 2352 to 2876 LDB: Largest unpartitionable compute is 0.015656 LDB: ============== END OF LOAD BALANCING =============== 20.3468 LDB: =============== DONE WITH MIGRATION ================ 20.3525 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0140581 s/step 0.081355 days/ns 3330.54 MB memory LDB: ============= START OF LOAD BALANCING ============== 20.4661 LDB: ============== END OF LOAD BALANCING =============== 20.4662 LDB: =============== DONE WITH MIGRATION ================ 20.4679 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20.9071 LDB: Largest compute 3077 load 0.029112 is 11.3% of average load 0.258266 LDB: Average compute 0.008772 is 3.4% of average load 0.258266 LDB: TIME 20.9093 LOAD: AVG 0.258266 MAX 0.436137 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3330.54 MB LDB: TIME 20.9187 LOAD: AVG 0.258266 MAX 0.309684 PROXIES: TOTAL 1022 MAXPE 19 MAXPATCH 16 TorusLB MEM: 3330.54 MB LDB: ============== END OF LOAD BALANCING =============== 20.9267 LDB: =============== DONE WITH MIGRATION ================ 20.9316 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0136888 s/step 0.0792177 days/ns 3348.54 MB memory LDB: ============= START OF LOAD BALANCING ============== 21.3449 LDB: Largest compute 3147 load 0.038846 is 11.8% of average load 0.329693 LDB: Average compute 0.011383 is 3.5% of average load 0.329693 LDB: TIME 21.3479 LOAD: AVG 0.329693 MAX 0.402309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3384.54 MB LDB: TIME 21.3491 LOAD: AVG 0.329693 MAX 0.402309 PROXIES: TOTAL 1022 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3384.54 MB LDB: TIME 21.3933 LOAD: AVG 0.329693 MAX 0.347649 PROXIES: TOTAL 1170 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3384.54 MB LDB: ============== END OF LOAD BALANCING =============== 21.3973 LDB: =============== DONE WITH MIGRATION ================ 21.401 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.010354 s/step 0.0599188 days/ns 3402.54 MB memory LDB: ============= START OF LOAD BALANCING ============== 21.8072 LDB: Largest compute 3147 load 0.038572 is 11.5% of average load 0.336370 LDB: Average compute 0.011449 is 3.4% of average load 0.336370 LDB: TIME 21.8095 LOAD: AVG 0.33637 MAX 0.40019 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3426.54 MB LDB: TIME 21.8108 LOAD: AVG 0.33637 MAX 0.40019 PROXIES: TOTAL 1170 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3426.54 MB LDB: TIME 21.8215 LOAD: AVG 0.33637 MAX 0.354682 PROXIES: TOTAL 1161 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3426.54 MB LDB: ============== END OF LOAD BALANCING =============== 21.8242 LDB: =============== DONE WITH MIGRATION ================ 21.8264 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0100524 s/step 0.0581735 days/ns 3432.54 MB memory Info: Benchmark time: 128 CPUs 0.00952927 s/step 0.0551463 days/ns 3432.54 MB memory Info: Benchmark time: 128 CPUs 0.00947732 s/step 0.0548456 days/ns 3432.54 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.005 seconds, 3588.535 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, 3588.535 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 48.9825 143.232 -144.19 143.232 -417.444 107.743 -144.19 107.743 -331.365 GPRESSURE: 500 -108.61 145.749 8.27415 222.55 -282.714 169.094 -291.535 80.7809 -214.072 PRESSAVG: 500 -7.2743 -5.23893 -44.9992 -5.23893 -6.569 -25.1775 -44.9992 -25.1775 3.76801 GPRESSAVG: 500 -6.18731 -3.84322 -45.8475 -4.67647 -5.49733 -25.4925 -43.9594 -26.4691 4.78778 TIMING: 500 CPU: 5.30169, 0.0105083/step Wall: 5.30169, 0.0105083/step, 0.290438 hours remaining, 3588.535156 MB of memory in use. ENERGY: 500 1951.3049 10588.6166 6909.6708 93.5418 -81551.3299 579.2207 0.0000 0.0000 24372.9365 -37056.0386 309.7344 -61428.9751 -36939.5302 310.3062 -233.2756 -201.7984 349851.5141 -3.3584 -2.2990 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, 3625.207 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.002 seconds, 3625.207 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -601.786 -130.33 162.435 -130.33 -450.63 -147.052 162.435 -147.052 57.4707 GPRESSURE: 1000 -369.21 -108.945 262.688 -137.07 -487.287 -82.62 117.998 -191.701 -105.079 PRESSAVG: 1000 -0.437916 15.7984 20.6555 15.7984 -10.3827 -3.73585 20.6555 -3.73585 9.22952 GPRESSAVG: 1000 -0.0717097 16.3653 18.412 16.0692 -10.6795 -3.53766 21.5298 -2.28085 7.84118 TIMING: 1000 CPU: 10.0169, 0.0094304/step Wall: 10.0169, 0.0094304/step, 0.259336 hours remaining, 3625.207031 MB of memory in use. ENERGY: 1000 1927.2571 10432.4607 6862.3066 84.5944 -81258.3330 580.6216 0.0000 0.0000 24451.8501 -36919.2426 310.7373 -61371.0927 -36825.1789 310.8994 -331.6484 -320.5253 351508.8086 -0.5304 -0.9700 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 0.011 seconds, 3637.207 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.004 seconds, 3637.207 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 169.508 -141.745 49.1769 -141.745 -157.478 111.21 49.1769 111.21 -267.388 GPRESSURE: 1500 125.057 -179.581 35.2048 -232.367 60.5904 249.056 -68.2523 79.7722 -449.988 PRESSAVG: 1500 3.59252 -7.04935 -4.42789 -7.04935 -11.7459 49.5426 -4.42789 49.5426 11.5046 GPRESSAVG: 1500 5.83286 -8.5859 -6.66337 -5.71918 -15.0066 50.3542 -4.99266 48.6305 10.9746 TIMING: 1500 CPU: 14.7967, 0.00955954/step Wall: 14.7967, 0.00955954/step, 0.26156 hours remaining, 3637.207031 MB of memory in use. ENERGY: 1500 1920.6235 10491.7941 6913.0580 83.9454 -81404.2428 601.2024 0.0000 0.0000 24247.2417 -37146.3778 308.1371 -61393.6195 -37055.9288 310.6816 -85.1194 -88.1133 350624.4507 1.1171 0.6003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 36.635 LDB: ============== END OF LOAD BALANCING =============== 36.6352 LDB: =============== DONE WITH MIGRATION ================ 36.6361 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37.016 LDB: Largest compute 1040 load 0.039138 is 11.8% of average load 0.331151 LDB: Average compute 0.011175 is 3.4% of average load 0.331151 LDB: TIME 37.0182 LOAD: AVG 0.331151 MAX 0.369447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3637.21 MB LDB: TIME 37.0204 LOAD: AVG 0.331151 MAX 0.369447 PROXIES: TOTAL 1161 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3637.21 MB LDB: TIME 37.0258 LOAD: AVG 0.331151 MAX 0.348783 PROXIES: TOTAL 1157 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3637.21 MB LDB: ============== END OF LOAD BALANCING =============== 37.0279 LDB: =============== DONE WITH MIGRATION ================ 37.0296 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 0.005 seconds, 3661.207 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, 3661.207 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 171.794 -359.739 -164.913 -359.739 483.666 15.1332 -164.913 15.1332 590.756 GPRESSURE: 2000 156.047 -193.914 -401.604 -280.843 605.412 63.4382 -201.244 26.405 540.634 PRESSAVG: 2000 13.2703 48.6544 -23.8332 48.6544 9.05069 -2.7554 -23.8332 -2.7554 -5.37771 GPRESSAVG: 2000 11.0778 50.3959 -23.2351 49.9697 8.79762 -1.94895 -22.9997 -3.5758 -4.90403 TIMING: 2000 CPU: 19.5589, 0.00952441/step Wall: 19.5589, 0.00952441/step, 0.259276 hours remaining, 3661.207031 MB of memory in use. ENERGY: 2000 1880.6430 10435.3522 6902.1790 88.8412 -81358.6078 523.6824 0.0000 0.0000 24367.4293 -37160.4806 309.6645 -61527.9099 -37041.1205 310.3440 415.4054 434.0312 349318.6986 5.6478 4.9905 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 0.012 seconds, 3661.207 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.003 seconds, 3661.207 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -29.0249 31.277 -125.954 31.277 54.2366 202.558 -125.954 202.558 705.865 GPRESSURE: 2500 53.6346 127.165 -198.756 -25.4293 -41.7255 77.8285 -125.1 177.279 769.672 PRESSAVG: 2500 6.55964 41.5069 -29.2117 41.5069 -3.11479 -23.6184 -29.2117 -23.6184 -8.74745 GPRESSAVG: 2500 7.72157 42.5452 -27.5888 40.2838 -5.94187 -22.8163 -27.9951 -25.1733 -6.84047 TIMING: 2500 CPU: 24.3014, 0.00948508/step Wall: 24.3014, 0.00948508/step, 0.256888 hours remaining, 3661.207031 MB of memory in use. ENERGY: 2500 1937.2366 10490.9411 6863.4522 86.7773 -81403.5171 621.7127 0.0000 0.0000 24407.2362 -36996.1609 310.1703 -61403.3971 -36800.8970 309.4159 243.6921 260.5270 349876.8468 -1.7675 -1.6869 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 0.005 seconds, 3673.207 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 105.671 117.406 -224.702 117.406 231.392 442.027 -224.702 442.027 321.542 GPRESSURE: 3000 159.078 78.2516 -235.947 118.218 42.2531 349.859 -78.6078 413.101 398.304 PRESSAVG: 3000 16.3011 24.8313 -45.1844 24.8313 9.12571 7.53284 -45.1844 7.53284 27.4007 GPRESSAVG: 3000 16.8582 26.2767 -47.2073 25.091 9.41326 8.45897 -45.1959 6.98537 27.084 TIMING: 3000 CPU: 29.0215, 0.00944018/step Wall: 29.0215, 0.00944018/step, 0.254361 hours remaining, 3673.207031 MB of memory in use. ENERGY: 3000 1955.7423 10364.6052 6836.0988 87.3776 -81508.0485 755.3101 0.0000 0.0000 24355.6484 -37153.2660 309.5147 -61508.9144 -36970.2576 310.3997 219.5352 199.8784 350658.6644 17.6092 17.7851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 51.7751 LDB: ============== END OF LOAD BALANCING =============== 51.7753 LDB: =============== DONE WITH MIGRATION ================ 51.7762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52.1519 LDB: Largest compute 652 load 0.040570 is 12.2% of average load 0.332982 LDB: Average compute 0.011171 is 3.4% of average load 0.332982 LDB: TIME 52.1542 LOAD: AVG 0.332982 MAX 0.361611 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3673.21 MB LDB: TIME 52.1567 LOAD: AVG 0.332982 MAX 0.361611 PROXIES: TOTAL 1157 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3673.21 MB LDB: TIME 52.1617 LOAD: AVG 0.332982 MAX 0.350908 PROXIES: TOTAL 1152 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3673.21 MB LDB: ============== END OF LOAD BALANCING =============== 52.1639 LDB: =============== DONE WITH MIGRATION ================ 52.1657 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, 3691.207 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 107.004 143.402 -50.2094 143.402 247.275 -4.74812 -50.2094 -4.74812 124.774 GPRESSURE: 3500 91.7117 222.367 -238.738 57.9879 371.721 -15.4381 -89.0726 -183.202 74.3313 PRESSAVG: 3500 0.00148898 -5.93051 -11.3733 -5.93051 -7.20882 29.592 -11.3733 29.592 5.79064 GPRESSAVG: 3500 -0.419088 -6.90166 -10.964 -2.50937 -8.64995 30.2252 -10.7825 28.6867 6.08103 TIMING: 3500 CPU: 33.7572, 0.00947143/step Wall: 33.7572, 0.00947143/step, 0.253887 hours remaining, 3691.207031 MB of memory in use. ENERGY: 3500 1918.7569 10446.2103 6897.3971 96.1217 -81286.9155 602.9845 0.0000 0.0000 24475.2866 -36850.1584 311.0351 -61325.4450 -36585.6072 310.2956 159.6845 179.2548 349730.9317 -0.4722 -0.9960 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 0.005 seconds, 3715.207 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 257.886 -145.24 110.064 -145.24 -315.381 440.688 110.064 440.688 -141.241 GPRESSURE: 4000 330.619 -154.521 142.275 -198.618 -328.118 289.565 238.958 398.309 -77.4582 PRESSAVG: 4000 0.47372 -38.6783 6.87537 -38.6783 -4.85974 -41.5998 6.87537 -41.5998 4.55262 GPRESSAVG: 4000 0.999448 -40.6241 7.30598 -38.4125 -5.54899 -40.176 6.19532 -41.961 5.74722 TIMING: 4000 CPU: 38.5284, 0.00954239/step Wall: 38.5284, 0.00954239/step, 0.254464 hours remaining, 3715.207031 MB of memory in use. ENERGY: 4000 1950.5208 10367.0740 6842.8638 88.4900 -81322.9182 697.7810 0.0000 0.0000 24258.0693 -37118.1193 308.2747 -61376.1886 -37030.6237 310.9352 -66.2453 -24.9858 350500.3296 0.0555 0.3992 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 0.074 seconds, 3733.207 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 506.476 -83.6617 -77.2602 -83.6617 -490.752 -7.98433 -77.2602 -7.98433 -540.258 GPRESSURE: 4500 404.166 -193.54 5.12952 19.1567 -237.881 68.2089 -160.551 -86.3146 -600.483 PRESSAVG: 4500 1.54348 1.24467 45.1724 1.24467 -4.10082 -29.368 45.1724 -29.368 -9.71019 GPRESSAVG: 4500 2.06994 1.19893 45.294 2.65375 -2.81466 -31.2747 43.8363 -26.6655 -9.50129 TIMING: 4500 CPU: 43.3578, 0.00965869/step Wall: 43.3578, 0.00965868/step, 0.256223 hours remaining, 3733.207031 MB of memory in use. ENERGY: 4500 1914.1243 10416.2701 6887.6470 99.3599 -81101.8914 290.5105 0.0000 0.0000 24437.7907 -37056.1890 310.5586 -61493.9797 -36843.6628 309.4326 -174.8445 -144.7329 349525.5895 -4.0892 -3.4153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 67.0546 LDB: ============== END OF LOAD BALANCING =============== 67.0547 LDB: =============== DONE WITH MIGRATION ================ 67.0564 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67.4334 LDB: Largest compute 762 load 0.039665 is 12.0% of average load 0.331541 LDB: Average compute 0.011166 is 3.4% of average load 0.331541 LDB: TIME 67.4365 LOAD: AVG 0.331541 MAX 0.360487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3733.21 MB LDB: TIME 67.4378 LOAD: AVG 0.331541 MAX 0.360487 PROXIES: TOTAL 1152 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3733.21 MB LDB: TIME 67.442 LOAD: AVG 0.331541 MAX 0.349348 PROXIES: TOTAL 1152 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3733.21 MB LDB: ============== END OF LOAD BALANCING =============== 67.4442 LDB: =============== DONE WITH MIGRATION ================ 67.446 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 0.011 seconds, 3745.207 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 -429.531 230.553 362.619 230.553 401.618 -263.403 362.619 -263.403 92.9793 GPRESSURE: 5000 -295.714 362.718 333.227 113.739 341.163 -131.998 306.48 -335.623 61.7963 PRESSAVG: 5000 0.397484 -25.7596 48.2174 -25.7596 0.220515 -7.8535 48.2174 -7.8535 9.4573 GPRESSAVG: 5000 0.882952 -25.8051 46.797 -24.9392 -0.85013 -7.57952 50.4273 -8.70748 9.82391 TIMING: 5000 CPU: 48.1002, 0.00948492/step Wall: 48.1002, 0.00948492/step, 0.250297 hours remaining, 3745.207031 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 1904.1011 10576.9912 6885.0075 86.7182 -81649.5127 836.8421 0.0000 0.0000 24428.9455 -36930.9072 310.4462 -61359.8527 -36764.3623 311.0569 21.6888 35.7484 350399.6862 3.3584 3.2856 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 -95.2065 331.487 -19.5642 331.487 -72.4918 122.242 -19.5642 122.242 -414.85 GPRESSURE: 5500 -115.915 311.077 123.378 280.219 22.7689 188.19 -25.9337 58.3625 -418.649 PRESSAVG: 5500 12.0505 -13.8252 -6.38173 -13.8252 9.83016 -32.36 -6.38173 -32.36 8.12932 GPRESSAVG: 5500 12.027 -14.8583 -5.58793 -12.3883 9.62967 -32.8935 -7.44907 -30.7415 8.52247 TIMING: 5500 CPU: 52.8283, 0.00945614/step Wall: 52.8283, 0.00945614/step, 0.248224 hours remaining, 3751.207031 MB of memory in use. ENERGY: 5500 1920.4337 10488.8380 6860.4692 90.5743 -81294.4957 427.8200 0.0000 0.0000 24397.2212 -37109.1392 310.0431 -61506.3604 -36938.2112 310.8965 -194.1826 -170.5982 349714.3254 10.0033 10.0597 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 342.995 -8.05283 181.766 -8.05283 -886.152 -198.533 181.766 -198.533 340.937 GPRESSURE: 6000 270.932 120.241 208.355 -26.6655 -579.143 -56.7485 168.252 -310.078 231.874 PRESSAVG: 6000 -4.61444 -25.0555 56.9233 -25.0555 -7.48692 2.25498 56.9233 2.25498 -5.6738 GPRESSAVG: 6000 -3.52789 -22.8672 57.6817 -25.7697 -6.77882 2.79535 55.9692 2.55026 -6.84194 TIMING: 6000 CPU: 57.5834, 0.00951016/step Wall: 57.5834, 0.00951016/step, 0.248321 hours remaining, 3751.207031 MB of memory in use. ENERGY: 6000 1988.4218 10364.3519 6839.1983 105.9548 -81033.8869 469.6606 0.0000 0.0000 24662.9852 -36603.3144 313.4204 -61266.2996 -36243.6287 309.7617 -67.4066 -25.4454 348261.7806 -5.9251 -5.7162 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 296.627 -46.3608 -60.321 -46.3608 136.614 -52.965 -60.321 -52.965 -815.631 GPRESSURE: 6500 262.653 -205.584 102.484 -20.5268 127.72 -79.7877 -191.471 42.0759 -639.175 PRESSAVG: 6500 2.26785 -64.4094 42.6539 -64.4094 -0.408472 -7.12971 42.6539 -7.12971 4.06577 GPRESSAVG: 6500 2.11332 -65.1452 43.2938 -65.0118 -0.463613 -9.00931 43.3023 -6.0668 4.10312 TIMING: 6500 CPU: 62.309, 0.00945129/step Wall: 62.309, 0.00945129/step, 0.245471 hours remaining, 3757.207031 MB of memory in use. ENERGY: 6500 1901.8084 10449.2956 6868.4457 87.1773 -81236.9506 407.0815 0.0000 0.0000 24421.5707 -37101.5714 310.3525 -61523.1421 -36939.3634 311.2827 -127.4633 -82.9341 348288.1530 1.9751 1.9176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 82.24 LDB: ============== END OF LOAD BALANCING =============== 82.2401 LDB: =============== DONE WITH MIGRATION ================ 82.2411 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 82.6141 LDB: Largest compute 3172 load 0.041451 is 12.4% of average load 0.333035 LDB: Average compute 0.011231 is 3.4% of average load 0.333035 LDB: TIME 82.6173 LOAD: AVG 0.333035 MAX 0.361131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.21 MB LDB: TIME 82.6199 LOAD: AVG 0.333035 MAX 0.361131 PROXIES: TOTAL 1152 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3757.21 MB LDB: TIME 82.6257 LOAD: AVG 0.333035 MAX 0.351095 PROXIES: TOTAL 1145 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3757.21 MB LDB: ============== END OF LOAD BALANCING =============== 82.628 LDB: =============== DONE WITH MIGRATION ================ 82.6299 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 -213.105 250.247 104.974 250.247 427.398 173.416 104.974 173.416 141.117 GPRESSURE: 7000 -119.135 181.723 68.4083 43.4833 349.376 185.545 -17.9612 64.6636 159.668 PRESSAVG: 7000 -4.65507 43.0447 -7.30996 43.0447 -3.44318 -4.17804 -7.30996 -4.17804 18.9235 GPRESSAVG: 7000 -2.41001 42.403 -8.29599 39.3001 -4.23483 -3.4248 -6.47354 -5.20747 19.0965 TIMING: 7000 CPU: 67.0522, 0.00948631/step Wall: 67.0522, 0.00948631/step, 0.245063 hours remaining, 3757.207031 MB of memory in use. ENERGY: 7000 1891.3951 10515.2312 6833.8314 86.3616 -81333.3655 516.5777 0.0000 0.0000 24326.9141 -37163.0543 309.1496 -61489.9684 -37138.5761 310.8636 118.4698 129.9696 349930.8585 3.6084 4.1506 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 309.264 101.833 -281.434 101.833 -252.326 -13.7534 -281.434 -13.7534 -1.87114 GPRESSURE: 7500 228.43 67.6545 -275.942 46.9007 -331.411 111.086 -164.426 -188.714 122.413 PRESSAVG: 7500 -3.25764 19.7218 44.1738 19.7218 -4.35944 13.5703 44.1738 13.5703 -7.18155 GPRESSAVG: 7500 -2.60603 18.2327 44.6751 21.3232 -2.77352 14.3825 47.4316 12.526 -9.59034 TIMING: 7500 CPU: 71.8213, 0.00953821/step Wall: 71.8213, 0.00953821/step, 0.245079 hours remaining, 3757.207031 MB of memory in use. ENERGY: 7500 1918.7097 10588.8072 6825.4582 83.4319 -81322.3314 362.8369 0.0000 0.0000 24269.6993 -37273.3882 308.4225 -61543.0874 -37157.0683 309.6144 18.3555 6.4772 349697.6512 -4.9329 -4.9900 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 -342.525 -184.863 -498.599 -184.863 -320.943 -244.64 -498.599 -244.64 -376.789 GPRESSURE: 8000 -284.137 -159.84 -390.932 -153.602 -272.037 -174.943 -269.896 -269.588 -464.745 PRESSAVG: 8000 11.415 4.66624 98.3474 4.66624 4.94123 -60.5406 98.3474 -60.5406 -8.16173 GPRESSAVG: 8000 13.1691 4.55364 98.2887 5.94242 5.31717 -59.6931 97.7789 -60.311 -9.41189 TIMING: 8000 CPU: 76.5227, 0.00940285/step Wall: 76.5227, 0.00940285/step, 0.240295 hours remaining, 3757.207031 MB of memory in use. ENERGY: 8000 1926.3426 10470.1697 6862.5510 87.2077 -81606.9517 693.6013 0.0000 0.0000 24426.6371 -37140.4423 310.4169 -61567.0794 -36786.3657 308.9334 -346.7523 -340.3066 349781.5876 2.7315 3.0248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 97.3832 LDB: ============== END OF LOAD BALANCING =============== 97.3833 LDB: =============== DONE WITH MIGRATION ================ 97.3843 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 97.7583 LDB: Largest compute 1906 load 0.040448 is 12.1% of average load 0.333434 LDB: Average compute 0.011241 is 3.4% of average load 0.333434 LDB: TIME 97.7614 LOAD: AVG 0.333434 MAX 0.364257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.21 MB LDB: TIME 97.763 LOAD: AVG 0.333434 MAX 0.364257 PROXIES: TOTAL 1145 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3757.21 MB LDB: TIME 97.7669 LOAD: AVG 0.333434 MAX 0.351573 PROXIES: TOTAL 1147 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3757.21 MB LDB: ============== END OF LOAD BALANCING =============== 97.7695 LDB: =============== DONE WITH MIGRATION ================ 97.7724 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 175.902 75.068 85.669 75.068 146.749 395.834 85.669 395.834 -23.0179 GPRESSURE: 8500 182.163 -21.1775 48.3152 70.7183 170.256 382.743 -91.454 494.243 2.77771 PRESSAVG: 8500 13.4212 19.7577 31.0346 19.7577 3.35335 51.5431 31.0346 51.5431 14.6076 GPRESSAVG: 8500 13.9971 20.8703 32.1142 19.0201 2.52382 51.1802 33.3874 52.4354 16.0169 TIMING: 8500 CPU: 81.2449, 0.0094444/step Wall: 81.2449, 0.0094444/step, 0.240045 hours remaining, 3757.207031 MB of memory in use. ENERGY: 8500 1932.6399 10420.5687 6836.2926 84.0210 -81447.3741 683.8168 0.0000 0.0000 24616.8210 -36873.2141 312.8338 -61490.0351 -36574.0357 310.3280 99.8778 118.3989 349980.1376 10.4607 10.8460 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 750.279 -27.1781 -57.4586 -27.1781 -209.554 -144.432 -57.4586 -144.432 184.146 GPRESSURE: 9000 801.243 -69.3713 105.224 54.6602 -199.996 -228.854 -153.173 -59.3908 198.041 PRESSAVG: 9000 3.59224 45.9978 4.74189 45.9978 0.0791162 39.8231 4.74189 39.8231 -3.41801 GPRESSAVG: 9000 1.80782 45.7432 5.37341 46.2007 -0.280244 40.7677 6.48111 40.5213 -1.71417 TIMING: 9000 CPU: 85.9606, 0.00943133/step Wall: 85.9606, 0.00943133/step, 0.238403 hours remaining, 3757.207031 MB of memory in use. ENERGY: 9000 1932.2977 10433.6382 6901.7619 81.1021 -81332.9799 607.1720 0.0000 0.0000 24440.7320 -36936.2760 310.5960 -61377.0080 -36797.3878 312.0195 241.6235 266.4292 349497.8975 0.0845 -0.0622 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 -85.6306 275.777 188.718 275.777 372.362 -91.2718 188.718 -91.2718 -233.543 GPRESSURE: 9500 -22.8004 228.68 109.463 210.651 416.658 -162.941 154.576 -92.5579 -210.524 PRESSAVG: 9500 -4.97053 6.7302 98.6766 6.7302 8.68263 -6.27773 98.6766 -6.27773 5.62274 GPRESSAVG: 9500 -2.67338 5.56066 98.4926 6.51117 9.33251 -5.70225 98.4405 -5.91764 4.98185 TIMING: 9500 CPU: 90.7148, 0.00950841/step Wall: 90.7148, 0.00950841/step, 0.239031 hours remaining, 3757.207031 MB of memory in use. ENERGY: 9500 1942.7191 10452.5808 6895.1484 92.2093 -81724.1862 702.2809 0.0000 0.0000 24431.3080 -37207.9395 310.4762 -61639.2476 -37064.9348 311.2368 17.7296 61.1113 350017.9654 3.1116 3.8803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 112.533 LDB: ============== END OF LOAD BALANCING =============== 112.533 LDB: =============== DONE WITH MIGRATION ================ 112.534 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.91 LDB: Largest compute 156 load 0.039666 is 12.0% of average load 0.331628 LDB: Average compute 0.011205 is 3.4% of average load 0.331628 LDB: TIME 112.913 LOAD: AVG 0.331628 MAX 0.364723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.21 MB LDB: TIME 112.916 LOAD: AVG 0.331628 MAX 0.364723 PROXIES: TOTAL 1147 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3757.21 MB LDB: TIME 112.921 LOAD: AVG 0.331628 MAX 0.349683 PROXIES: TOTAL 1143 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3757.21 MB LDB: ============== END OF LOAD BALANCING =============== 112.923 LDB: =============== DONE WITH MIGRATION ================ 112.926 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 209.695 -51.0283 164.533 -51.0283 -341.07 -53.6629 164.533 -53.6629 -304.613 GPRESSURE: 10000 304.739 -121.38 207.525 -0.895055 -228.322 -39.5694 8.14933 2.21712 -341.204 PRESSAVG: 10000 9.41509 0.0379594 32.9609 0.0379594 -0.982362 -23.8342 32.9609 -23.8342 7.80498 GPRESSAVG: 10000 8.81928 1.44213 31.1045 1.0062 1.40372 -23.2493 36.1386 -21.9526 6.47861 TIMING: 10000 CPU: 95.4646, 0.00949959/step Wall: 95.4646, 0.00949959/step, 0.23749 hours remaining, 3757.207031 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 1958.5340 10371.9671 6906.9685 102.7173 -81519.0079 611.5957 0.0000 0.0000 24526.4410 -37040.7843 311.6852 -61567.2253 -36763.5577 310.1234 -145.3291 -88.2624 348962.5913 5.4126 5.5672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -377.186 586.804 -260.251 586.804 89.2493 -1.26574 -260.251 -1.26574 619.565 GPRESSURE: 10500 -351.533 451.152 -255.328 535.347 144.863 33.0803 -116.154 -63.2633 627.807 PRESSAVG: 10500 8.94124 -10.1396 30.9322 -10.1396 17.8282 -18.0824 30.9322 -18.0824 -1.15565 GPRESSAVG: 10500 9.19518 -10.5074 32.3201 -11.1966 17.1414 -18.606 30.8684 -19.0757 -1.11332 TIMING: 10500 CPU: 100.167, 0.00940461/step Wall: 100.167, 0.00940461/step, 0.233809 hours remaining, 3757.207031 MB of memory in use. ENERGY: 10500 1864.8920 10348.4162 6867.4047 86.3285 -81466.8811 723.9403 0.0000 0.0000 24557.7400 -37018.1594 312.0830 -61575.8994 -36757.1995 310.6548 110.5429 140.3790 350011.3251 8.5379 8.4078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 270.829 -283.407 -128.416 -283.407 -130.892 -52.5283 -128.416 -52.5283 331.176 GPRESSURE: 11000 328.501 -257.421 -17.0581 -365.266 -111.68 -10.7491 -19.8542 -79.1821 308.81 PRESSAVG: 11000 -3.76321 -17.5258 41.3617 -17.5258 -17.7909 -10.9247 41.3617 -10.9247 -24.6788 GPRESSAVG: 11000 -1.80395 -18.0128 41.8052 -16.6267 -17.8636 -9.69417 39.2584 -12.3244 -24.6057 TIMING: 11000 CPU: 104.917, 0.00949952/step Wall: 104.917, 0.00949952/step, 0.234849 hours remaining, 3757.207031 MB of memory in use. ENERGY: 11000 1906.2079 10533.4334 6885.6247 91.2799 -81782.5355 778.4163 0.0000 0.0000 24659.6495 -36927.9238 313.3780 -61587.5732 -36656.8744 310.0942 157.0375 175.2104 349320.6576 -15.4110 -14.7578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 127.692 LDB: ============== END OF LOAD BALANCING =============== 127.692 LDB: =============== DONE WITH MIGRATION ================ 127.693 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 128.073 LDB: Largest compute 151 load 0.040228 is 12.1% of average load 0.332535 LDB: Average compute 0.011218 is 3.4% of average load 0.332535 LDB: TIME 128.076 LOAD: AVG 0.332535 MAX 0.363331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3757.21 MB LDB: TIME 128.078 LOAD: AVG 0.332535 MAX 0.363331 PROXIES: TOTAL 1143 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3757.21 MB LDB: TIME 128.081 LOAD: AVG 0.332535 MAX 0.350631 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3757.21 MB LDB: ============== END OF LOAD BALANCING =============== 128.084 LDB: =============== DONE WITH MIGRATION ================ 128.085 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 -100.997 215.254 253.238 215.254 -97.3821 -320.439 253.238 -320.439 -825.297 GPRESSURE: 11500 -4.88585 125.933 211.623 207.38 -92.2365 -218.886 218.752 -372.032 -809.824 PRESSAVG: 11500 -16.4018 -30.2036 -15.1802 -30.2036 0.776378 -27.2446 -15.1802 -27.2446 9.08647 GPRESSAVG: 11500 -16.5312 -29.0376 -13.649 -29.1704 -0.622843 -27.5485 -13.7766 -24.5728 11.2716 TIMING: 11500 CPU: 109.669, 0.00950569/step Wall: 109.669, 0.00950569/step, 0.233682 hours remaining, 3757.207031 MB of memory in use. ENERGY: 11500 1922.1826 10453.2371 6887.8981 78.7261 -81498.6244 530.3768 0.0000 0.0000 24565.8037 -37060.4000 312.1854 -61626.2037 -36798.2345 308.9673 -341.2255 -302.3154 349643.8153 -2.1797 -1.9608 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 -131.548 271.964 441.948 271.964 194.524 -227.224 441.948 -227.224 -350.872 GPRESSURE: 12000 -36.6487 118.692 466.512 226.351 9.05181 -305.218 530.222 -151.981 -235.304 PRESSAVG: 12000 25.3327 -52.4845 0.313187 -52.4845 11.889 -20.3276 0.313187 -20.3276 22.0206 GPRESSAVG: 12000 26.5951 -52.7745 0.484355 -51.2537 11.6251 -21.2803 1.38938 -19.4443 22.2958 TIMING: 12000 CPU: 114.377, 0.00941552/step Wall: 114.377, 0.00941552/step, 0.230157 hours remaining, 3763.207031 MB of memory in use. ENERGY: 12000 1918.6047 10491.2844 6888.6886 91.8163 -81384.1313 554.7067 0.0000 0.0000 24338.0303 -37101.0003 309.2909 -61439.0306 -37010.0055 310.9454 -95.9652 -87.6337 349573.1036 19.7475 20.1720 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 689.568 -46.924 250.864 -46.924 -246.883 253.113 250.864 253.113 237.581 GPRESSURE: 12500 705.082 28.2684 266.411 -25.2035 -176.084 335.952 130.873 -37.9776 113.027 PRESSAVG: 12500 -12.7403 -66.1084 8.54633 -66.1084 6.66082 -48.7163 8.54633 -48.7163 1.87702 GPRESSAVG: 12500 -12.9658 -64.8743 8.67915 -66.1458 6.25748 -50.8296 8.10142 -48.454 0.871499 TIMING: 12500 CPU: 119.143, 0.00953249/step Wall: 119.143, 0.00953249/step, 0.231692 hours remaining, 3763.207031 MB of memory in use. ENERGY: 12500 1851.2070 10409.0013 6856.5438 82.6573 -81364.6682 535.5227 0.0000 0.0000 24323.6442 -37306.0919 309.1080 -61629.7361 -37095.8214 308.5113 226.7552 214.0084 349055.8614 -1.4008 -1.9456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 142.845 LDB: ============== END OF LOAD BALANCING =============== 142.845 LDB: =============== DONE WITH MIGRATION ================ 142.846 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 143.227 LDB: Largest compute 894 load 0.041533 is 12.5% of average load 0.331044 LDB: Average compute 0.011189 is 3.4% of average load 0.331044 LDB: TIME 143.23 LOAD: AVG 0.331044 MAX 0.362118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.21 MB LDB: TIME 143.233 LOAD: AVG 0.331044 MAX 0.362118 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3763.21 MB LDB: TIME 143.238 LOAD: AVG 0.331044 MAX 0.349033 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3763.21 MB LDB: ============== END OF LOAD BALANCING =============== 143.24 LDB: =============== DONE WITH MIGRATION ================ 143.242 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 -189.299 144.96 -36.8699 144.96 116.223 152.37 -36.8699 152.37 156.03 GPRESSURE: 13000 -74.2119 127.785 -5.91645 102.869 34.6209 91.92 61.4233 124.082 196.319 PRESSAVG: 13000 -4.05681 -52.1141 11.8894 -52.1141 2.74788 -86.5515 11.8894 -86.5515 -0.935269 GPRESSAVG: 13000 -3.95313 -54.4449 11.7966 -50.7047 1.1989 -86.4474 11.5297 -87.5922 -0.740752 TIMING: 13000 CPU: 123.892, 0.00949666/step Wall: 123.892, 0.00949666/step, 0.229503 hours remaining, 3763.207031 MB of memory in use. ENERGY: 13000 1915.4575 10395.3085 6939.8803 76.9070 -81311.1968 538.9587 0.0000 0.0000 24376.5119 -37068.1729 309.7799 -61444.6848 -36965.0671 309.2256 27.6512 52.2428 352020.8248 -0.7481 -1.1650 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 -100.026 -169.587 -397.293 -169.587 3.46213 114.107 -397.293 114.107 -424.407 GPRESSURE: 13500 -148.766 -79.348 -262.486 -44.13 18.6273 54.4567 -469.661 60.4493 -237.447 PRESSAVG: 13500 5.37343 -14.2686 -6.66517 -14.2686 -7.58465 10.5124 -6.66517 10.5124 1.65707 GPRESSAVG: 13500 5.04377 -12.8123 -7.37195 -12.7925 -6.56973 10.3563 -5.43844 9.93853 2.21686 TIMING: 13500 CPU: 128.632, 0.00948089/step Wall: 128.632, 0.00948089/step, 0.227805 hours remaining, 3769.207031 MB of memory in use. ENERGY: 13500 1861.9198 10514.9721 6876.9364 89.4063 -81512.7655 501.5225 0.0000 0.0000 24402.0492 -37265.9591 310.1044 -61668.0084 -37092.8083 309.6367 -173.6571 -122.5285 350309.7297 -0.1847 0.2303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 489.578 112.451 -121.283 112.451 -227.783 -50.8935 -121.283 -50.8935 25.2108 GPRESSURE: 14000 512.595 75.3269 13.3983 269.069 -178.468 101.038 -46.8277 -16.1202 -74.849 PRESSAVG: 14000 7.25258 -15.0687 18.8068 -15.0687 10.299 -24.3214 18.8068 -24.3214 11.5545 GPRESSAVG: 14000 8.18227 -15.5038 21.329 -15.5656 11.0156 -23.3772 19.2425 -24.6284 9.0646 TIMING: 14000 CPU: 133.38, 0.00949468/step Wall: 133.38, 0.00949468/step, 0.226817 hours remaining, 3769.207031 MB of memory in use. ENERGY: 14000 1894.1722 10501.5146 6854.2191 92.4032 -81325.7287 609.9151 0.0000 0.0000 24196.8171 -37176.6875 307.4963 -61373.5046 -37086.2473 309.5983 95.6684 86.4260 349805.8850 9.7020 9.4208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 74.7557 -70.1934 188.728 -70.1934 327.198 -205.548 188.728 -205.548 715.806 GPRESSURE: 14500 158.863 -32.4742 105.863 132.854 238.708 -85.6422 170.837 -246.639 749.811 PRESSAVG: 14500 21.3953 -25.7621 -2.78324 -25.7621 -1.43521 -16.5924 -2.78324 -16.5924 12.7746 GPRESSAVG: 14500 21.065 -24.3281 -3.41538 -23.1408 -2.05481 -15.6129 -2.6376 -15.8245 13.9376 TIMING: 14500 CPU: 138.119, 0.00947927/step Wall: 138.119, 0.00947927/step, 0.225133 hours remaining, 3775.207031 MB of memory in use. ENERGY: 14500 1894.3609 10493.9190 6868.0190 88.0480 -81467.8284 518.3988 0.0000 0.0000 24260.6791 -37344.4037 308.3079 -61605.0828 -37217.7394 309.0932 372.5869 382.4605 349189.0884 10.9116 10.9826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 158.07 LDB: ============== END OF LOAD BALANCING =============== 158.071 LDB: =============== DONE WITH MIGRATION ================ 158.072 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 158.452 LDB: Largest compute 3172 load 0.040982 is 12.4% of average load 0.331800 LDB: Average compute 0.011237 is 3.4% of average load 0.331800 LDB: TIME 158.454 LOAD: AVG 0.3318 MAX 0.362458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3775.21 MB LDB: TIME 158.457 LOAD: AVG 0.3318 MAX 0.362458 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.21 MB LDB: TIME 158.462 LOAD: AVG 0.3318 MAX 0.349854 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3775.21 MB LDB: ============== END OF LOAD BALANCING =============== 158.464 LDB: =============== DONE WITH MIGRATION ================ 158.466 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 -58.1049 -127.181 -324.86 -127.181 -611.024 -351.62 -324.86 -351.62 -305.953 GPRESSURE: 15000 63.9451 -106.292 -192.585 -214.18 -485.978 -509.447 -243.93 -410.422 -386.72 PRESSAVG: 15000 -14.2848 -4.78319 -21.6042 -4.78319 -5.84971 -42.8101 -21.6042 -42.8101 7.61579 GPRESSAVG: 15000 -14.8784 -3.60281 -22.3269 -4.36455 -6.35548 -45.1896 -22.3632 -42.035 7.23585 TIMING: 15000 CPU: 142.854, 0.00946898/step Wall: 142.854, 0.00946898/step, 0.223573 hours remaining, 3775.207031 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 1947.2314 10359.4838 6810.4829 88.5816 -81350.5251 592.0728 0.0000 0.0000 24527.8352 -37024.8374 311.7029 -61552.6726 -36719.5785 309.2350 -325.0273 -269.5840 350379.3357 -4.1729 -4.6660 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 -708.861 210.601 -73.8459 210.601 193.119 -79.8261 -73.8459 -79.8261 -109.604 GPRESSURE: 15500 -846.187 201.756 81.869 293.241 317.456 132.866 -43.953 -28.6401 51.9412 PRESSAVG: 15500 14.6162 -12.1995 -19.9563 -12.1995 -3.49979 -6.89674 -19.9563 -6.89674 9.14906 GPRESSAVG: 15500 13.8632 -11.6049 -23.1279 -12.9945 -3.60165 -7.14034 -18.4507 -6.68289 8.62583 TIMING: 15500 CPU: 147.577, 0.00944718/step Wall: 147.577, 0.00944718/step, 0.221746 hours remaining, 3775.207031 MB of memory in use. ENERGY: 15500 1863.9252 10481.5767 6873.2590 84.6416 -81133.4623 420.0357 0.0000 0.0000 24441.9008 -36968.1232 310.6109 -61410.0240 -36651.5480 309.4059 -208.4487 -158.9298 349869.9993 6.7552 6.2958 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 234.685 -166.277 -11.4109 -166.277 -351.04 -236.224 -11.4109 -236.224 551.79 GPRESSURE: 16000 224.713 -265.812 -53.8551 -181.102 -323.275 -221.466 -207.406 -228.804 600.262 PRESSAVG: 16000 19.923 -25.1822 -40.4443 -25.1822 4.84165 7.63512 -40.4443 7.63512 13.4526 GPRESSAVG: 16000 20.4178 -23.244 -40.2105 -25.5117 4.66092 8.51484 -42.149 6.99869 14.0496 TIMING: 16000 CPU: 152.316, 0.00947819/step Wall: 152.316, 0.00947819/step, 0.221158 hours remaining, 3781.207031 MB of memory in use. ENERGY: 16000 1905.6405 10469.0883 6876.6674 91.9557 -81223.8353 489.7343 0.0000 0.0000 24612.4937 -36778.2555 312.7788 -61390.7492 -36472.3407 310.1390 145.1448 167.2333 350640.1616 12.7391 13.0428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 173.195 LDB: ============== END OF LOAD BALANCING =============== 173.195 LDB: =============== DONE WITH MIGRATION ================ 173.197 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 173.572 LDB: Largest compute 3341 load 0.039903 is 12.0% of average load 0.332299 LDB: Average compute 0.011226 is 3.4% of average load 0.332299 LDB: TIME 173.574 LOAD: AVG 0.332299 MAX 0.361903 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3781.21 MB LDB: TIME 173.577 LOAD: AVG 0.332299 MAX 0.361903 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3781.21 MB LDB: TIME 173.581 LOAD: AVG 0.332299 MAX 0.350232 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3781.21 MB LDB: ============== END OF LOAD BALANCING =============== 173.584 LDB: =============== DONE WITH MIGRATION ================ 173.585 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 221.889 -216.181 -147.149 -216.181 876.799 -207.522 -147.149 -207.522 711.53 GPRESSURE: 16500 307.893 -315.117 -174.67 103.122 795.332 -63.4865 -119.14 -169.453 736.821 PRESSAVG: 16500 14.9154 26.0966 -53.6796 26.0966 -3.64687 -14.2934 -53.6796 -14.2934 -2.50862 GPRESSAVG: 16500 12.9682 24.3101 -53.3091 27.5273 -2.10769 -14.0705 -50.1623 -14.0366 -0.546038 TIMING: 16500 CPU: 157.041, 0.0094501/step Wall: 157.041, 0.0094501/step, 0.21919 hours remaining, 3781.207031 MB of memory in use. ENERGY: 16500 1887.6483 10520.2646 6912.6383 87.5834 -81471.9688 849.8790 0.0000 0.0000 24369.8387 -36844.1165 309.6951 -61213.9552 -36722.0932 311.1686 603.4058 613.3487 350317.4082 2.9200 3.4382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES 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 22.0659 433.674 125.299 433.674 107.82 -184.285 125.299 -184.285 392.918 GPRESSURE: 17000 259.974 470.976 284.386 376.503 206.966 -233.322 68.9062 -216.268 124.918 PRESSAVG: 17000 11.5517 -2.67935 -12.204 -2.67935 -3.23389 -19.7536 -12.204 -19.7536 3.23894 GPRESSAVG: 17000 9.82811 -0.96737 -12.6761 -2.35716 -1.52809 -22.6963 -11.2267 -21.0537 4.21921 TIMING: 17000 CPU: 161.748, 0.00941367/step Wall: 161.748, 0.00941367/step, 0.217037 hours remaining, 3787.207031 MB of memory in use. ENERGY: 17000 1926.4627 10436.6613 6971.8623 86.9938 -81476.5797 773.0577 0.0000 0.0000 24332.5303 -36949.0115 309.2210 -61281.5418 -36830.4587 311.0930 174.2679 197.2858 350403.0164 3.8523 4.1731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 225.421 321.799 -134.982 321.799 315.595 160.783 -134.982 160.783 -117.487 GPRESSURE: 17500 307.769 342.849 -75.4082 19.5421 196.18 257.706 -141.73 26.0983 23.7908 PRESSAVG: 17500 18.4794 -22.0239 -17.0428 -22.0239 14.1279 -16.2227 -17.0428 -16.2227 -0.641532 GPRESSAVG: 17500 18.9609 -24.0954 -17.6461 -23.0101 10.4414 -16.9406 -17.9545 -13.4518 0.347325 TIMING: 17500 CPU: 166.464, 0.00943059/step Wall: 166.464, 0.00943058/step, 0.216118 hours remaining, 3787.207031 MB of memory in use. ENERGY: 17500 1908.4507 10412.5384 6865.7812 91.6181 -81560.7019 713.1574 0.0000 0.0000 24405.1781 -37163.9780 310.1442 -61569.1561 -37005.9122 310.6682 141.1764 175.9133 349004.3104 10.6553 9.9165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 188.274 LDB: ============== END OF LOAD BALANCING =============== 188.274 LDB: =============== DONE WITH MIGRATION ================ 188.276 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 188.65 LDB: Largest compute 3172 load 0.042335 is 12.7% of average load 0.332526 LDB: Average compute 0.011243 is 3.4% of average load 0.332526 LDB: TIME 188.653 LOAD: AVG 0.332526 MAX 0.358085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.21 MB LDB: TIME 188.655 LOAD: AVG 0.332526 MAX 0.358085 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: TIME 188.66 LOAD: AVG 0.332526 MAX 0.350555 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: ============== END OF LOAD BALANCING =============== 188.662 LDB: =============== DONE WITH MIGRATION ================ 188.664 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 -26.2964 114.746 130.461 114.746 -670.153 50.005 130.461 50.005 117.176 GPRESSURE: 18000 -102.219 239.687 13.7021 71.5345 -672.725 41.1538 213.51 37.6973 204.442 PRESSAVG: 18000 -1.7967 27.7882 -26.3244 27.7882 -18.6911 -58.0687 -26.3244 -58.0687 9.50936 GPRESSAVG: 18000 -1.91253 27.1588 -26.2296 28.5548 -16.9574 -56.3604 -24.5064 -57.1029 8.36798 TIMING: 18000 CPU: 171.182, 0.00943619/step Wall: 171.182, 0.00943619/step, 0.214935 hours remaining, 3787.207031 MB of memory in use. ENERGY: 18000 1916.9306 10494.2969 6927.1117 82.4818 -81460.1633 502.9972 0.0000 0.0000 24435.2359 -37101.1092 310.5262 -61536.3451 -36945.4715 310.5068 -193.0912 -190.1674 348382.2976 -3.6595 -3.5007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 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 18500 TO 310 KELVIN. PRESSURE: 18500 -231.136 -156.818 32.829 -156.818 215.226 -109.663 32.829 -109.663 401.308 GPRESSURE: 18500 -201.81 -107.112 0.0327737 -49.4164 329.757 -72.3276 217.974 -121.564 396.991 PRESSAVG: 18500 6.26654 -24.4211 -10.5338 -24.4211 1.04012 -16.9667 -10.5338 -16.9667 -0.772256 GPRESSAVG: 18500 7.96888 -22.954 -9.55323 -24.4139 1.36155 -18.6595 -12.6771 -17.6743 -1.40897 TIMING: 18500 CPU: 176.019, 0.00967457/step Wall: 176.019, 0.00967457/step, 0.219022 hours remaining, 3787.207031 MB of memory in use. ENERGY: 18500 1906.7358 10509.0202 6935.6411 94.8222 -81503.0653 504.4981 0.0000 0.0000 24348.7838 -37203.5640 309.4275 -61552.3478 -37109.4034 310.5275 128.4663 174.9791 349064.4915 2.1781 2.6405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 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 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 275.233 334.579 -12.0348 334.579 280.543 31.7485 -12.0348 31.7485 328.511 GPRESSURE: 19000 378.387 374.16 -43.817 225.352 301.056 135.618 -32.7031 -36.954 289.324 PRESSAVG: 19000 11.6219 13.8677 -43.2224 13.8677 13.1982 -9.72182 -43.2224 -9.72182 0.0563106 GPRESSAVG: 19000 9.56553 14.9245 -43.1307 14.9246 15.34 -8.98148 -41.2556 -6.86035 1.41974 TIMING: 19000 CPU: 180.773, 0.00950723/step Wall: 180.773, 0.00950723/step, 0.213913 hours remaining, 3787.207031 MB of memory in use. ENERGY: 19000 1910.0526 10400.8128 6875.1331 89.8020 -81549.8638 616.6171 0.0000 0.0000 24454.8864 -37202.5598 310.7759 -61657.4462 -37024.9873 309.1123 294.7622 322.9223 348828.8930 8.2921 8.7751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 203.541 LDB: ============== END OF LOAD BALANCING =============== 203.541 LDB: =============== DONE WITH MIGRATION ================ 203.542 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 203.925 LDB: Largest compute 942 load 0.041551 is 12.5% of average load 0.333330 LDB: Average compute 0.011253 is 3.4% of average load 0.333330 LDB: TIME 203.929 LOAD: AVG 0.33333 MAX 0.365059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.21 MB LDB: TIME 203.93 LOAD: AVG 0.33333 MAX 0.365059 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: TIME 203.935 LOAD: AVG 0.33333 MAX 0.351446 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: ============== END OF LOAD BALANCING =============== 203.937 LDB: =============== DONE WITH MIGRATION ================ 203.941 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 168.426 266.305 -121.522 266.305 -400.638 196.563 -121.522 196.563 488.582 GPRESSURE: 19500 204.733 -10.5681 -4.9395 320.736 -242.935 260.364 -244.001 215.624 468.711 PRESSAVG: 19500 11.6779 23.9771 20.4436 23.9771 9.11683 -36.1222 20.4436 -36.1222 -1.46165 GPRESSAVG: 19500 12.8101 26.1434 20.428 23.079 10.4942 -37.1667 21.0509 -36.8839 -0.225629 TIMING: 19500 CPU: 185.529, 0.00951217/step Wall: 185.529, 0.00951217/step, 0.212703 hours remaining, 3787.207031 MB of memory in use. ENERGY: 19500 1928.2450 10352.8562 6897.7222 100.0959 -81099.5197 498.2578 0.0000 0.0000 24520.5025 -36801.8401 311.6097 -61322.3426 -36595.4155 310.3122 85.4567 143.5032 348660.4030 6.4443 7.6929 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 611.345 232.235 -75.7788 232.235 67.8662 55.409 -75.7788 55.409 969.215 GPRESSURE: 20000 562.445 270.314 59.2783 322.999 258.381 131.936 -276.198 114.051 852.171 PRESSAVG: 20000 6.14464 -17.7153 -18.2901 -17.7153 -5.14723 -76.2735 -18.2901 -76.2735 7.36145 GPRESSAVG: 20000 4.43651 -17.9425 -18.2113 -16.9824 -4.26794 -78.3538 -16.3996 -76.9337 7.67082 TIMING: 20000 CPU: 190.267, 0.00947741/step Wall: 190.267, 0.00947741/step, 0.210609 hours remaining, 3787.207031 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 1807.1460 10406.1839 6919.0324 91.0703 -81375.8384 550.9451 0.0000 0.0000 24505.1886 -37096.2721 311.4151 -61601.4607 -37003.2158 311.0756 549.4752 557.6659 348388.0170 2.7863 2.6131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -142.234 -99.1057 64.8642 -99.1057 -89.4913 39.176 64.8642 39.176 -110.9 GPRESSURE: 20500 -205.359 -159.403 22.2722 -8.4951 86.4685 49.2348 179.203 87.9194 -56.6503 PRESSAVG: 20500 6.16802 7.72112 33.8071 7.72112 7.05866 -52.4081 33.8071 -52.4081 -8.62305 GPRESSAVG: 20500 5.60957 7.18106 31.8006 7.78937 7.05707 -52.7369 34.2624 -53.019 -10.7465 TIMING: 20500 CPU: 195.007, 0.00947875/step Wall: 195.007, 0.00947875/step, 0.209322 hours remaining, 3787.207031 MB of memory in use. ENERGY: 20500 1881.0919 10327.7887 6854.7141 99.0567 -81078.2824 450.9304 0.0000 0.0000 24454.5768 -37010.1239 310.7719 -61464.7007 -36848.3467 309.6427 -114.2085 -58.5137 350298.7243 1.5345 0.6401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 218.706 LDB: ============== END OF LOAD BALANCING =============== 218.706 LDB: =============== DONE WITH MIGRATION ================ 218.708 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 219.083 LDB: Largest compute 3164 load 0.040905 is 12.3% of average load 0.333005 LDB: Average compute 0.011238 is 3.4% of average load 0.333005 LDB: TIME 219.086 LOAD: AVG 0.333005 MAX 0.361694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.21 MB LDB: TIME 219.088 LOAD: AVG 0.333005 MAX 0.361694 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: TIME 219.09 LOAD: AVG 0.333005 MAX 0.350892 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: ============== END OF LOAD BALANCING =============== 219.093 LDB: =============== DONE WITH MIGRATION ================ 219.095 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 21000 TO 310 KELVIN. PRESSURE: 21000 -750.258 -144.187 -296.626 -144.187 -176.259 368.682 -296.626 368.682 -498.86 GPRESSURE: 21000 -698.429 -162.786 -249.995 -100.448 -275.337 231.407 -281.31 379.148 -412.124 PRESSAVG: 21000 -3.69523 -54.8586 6.74887 -54.8586 13.6603 -91.008 6.74887 -91.008 -5.98732 GPRESSAVG: 21000 -4.1118 -55.8783 7.75 -55.4613 14.1653 -91.9569 6.43293 -89.923 -6.13766 TIMING: 21000 CPU: 199.737, 0.00946037/step Wall: 199.737, 0.00946037/step, 0.207603 hours remaining, 3787.207031 MB of memory in use. ENERGY: 21000 1863.2525 10416.7662 6809.5763 88.3364 -81014.2678 304.6598 0.0000 0.0000 24385.8283 -37145.8484 309.8983 -61531.6767 -37006.8327 309.9079 -475.1255 -461.9630 350244.4589 1.3259 1.3053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 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 21500 TO 310 KELVIN. PRESSURE: 21500 -268.775 505.589 -479.284 505.589 708.415 -122.242 -479.284 -122.242 522.393 GPRESSURE: 21500 -194.163 433.116 -567.943 456.769 786.885 -183.264 -370.123 -177.868 562.51 PRESSAVG: 21500 -3.19597 45.0588 17.5256 45.0588 5.73103 -58.7327 17.5256 -58.7327 1.09638 GPRESSAVG: 21500 -1.6914 43.9139 17.5866 45.5664 7.8621 -58.0878 18.9492 -58.3395 -0.468096 TIMING: 21500 CPU: 204.487, 0.00950069/step Wall: 204.487, 0.00950069/step, 0.207168 hours remaining, 3787.207031 MB of memory in use. ENERGY: 21500 1927.4994 10495.6787 6838.0874 81.2343 -81322.8873 687.8578 0.0000 0.0000 24577.5962 -36714.9335 312.3353 -61292.5297 -36579.2704 310.8147 320.6775 385.0775 349640.9656 1.2105 1.9009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 810.493 270.574 -275.321 270.574 260.556 178.718 -275.321 178.718 402.526 GPRESSURE: 22000 728.694 249.271 -314.744 255.434 448.399 152.396 -295.88 167.169 404.89 PRESSAVG: 22000 -24.8026 47.8232 11.2868 47.8232 -8.07322 -5.67517 11.2868 -5.67517 -2.47461 GPRESSAVG: 22000 -24.6769 45.9959 11.608 49.8169 -6.24733 -5.42461 9.59208 -3.83453 -2.15449 TIMING: 22000 CPU: 209.272, 0.0095697/step Wall: 209.272, 0.0095697/step, 0.207344 hours remaining, 3787.207031 MB of memory in use. ENERGY: 22000 1904.2252 10370.5879 6828.2827 78.1760 -81602.5472 665.2770 0.0000 0.0000 24581.4840 -37174.5145 312.3847 -61755.9985 -36984.6415 310.6898 491.1916 527.3278 349055.8674 -11.7835 -11.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 282.738 376.98 -215.509 376.98 379.574 126.645 -215.509 126.645 -355.281 GPRESSURE: 22500 307.097 210.096 -199.402 383.875 314.822 184.369 -122.777 167.496 -275.696 PRESSAVG: 22500 -8.93442 37.2919 -9.7787 37.2919 21.9098 -29.1588 -9.7787 -29.1588 13.2342 GPRESSAVG: 22500 -9.79786 36.8631 -10.4265 38.0163 21.6502 -28.9969 -9.37659 -31.7644 12.5257 TIMING: 22500 CPU: 213.987, 0.00942883/step Wall: 213.987, 0.00942883/step, 0.202982 hours remaining, 3787.207031 MB of memory in use. ENERGY: 22500 1851.5395 10308.1057 6940.0204 79.5467 -81325.7703 617.9409 0.0000 0.0000 24468.6852 -37059.9319 310.9512 -61528.6171 -36940.0270 311.2237 102.3438 115.4078 348992.8751 8.7365 8.1260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 233.932 LDB: ============== END OF LOAD BALANCING =============== 233.933 LDB: =============== DONE WITH MIGRATION ================ 233.934 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 234.31 LDB: Largest compute 3341 load 0.040958 is 12.3% of average load 0.332574 LDB: Average compute 0.011264 is 3.4% of average load 0.332574 LDB: TIME 234.313 LOAD: AVG 0.332574 MAX 0.360604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.21 MB LDB: TIME 234.315 LOAD: AVG 0.332574 MAX 0.360604 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: TIME 234.318 LOAD: AVG 0.332574 MAX 0.350421 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: ============== END OF LOAD BALANCING =============== 234.321 LDB: =============== DONE WITH MIGRATION ================ 234.324 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23000 TO 310 KELVIN. PRESSURE: 23000 -222.473 -7.13583 129.189 -7.13583 49.1076 -33.5383 129.189 -33.5383 -36.2628 GPRESSURE: 23000 -146.22 178.923 186.088 -157.64 -18.9278 -65.6125 59.6681 141.511 57.3865 PRESSAVG: 23000 9.03101 -33.2866 9.3135 -33.2866 1.00634 -56.7671 9.3135 -56.7671 10.988 GPRESSAVG: 23000 8.51656 -35.0197 9.78444 -34.3407 0.687306 -58.332 10.5267 -55.0613 10.0435 TIMING: 23000 CPU: 218.733, 0.00949385/step Wall: 218.733, 0.00949385/step, 0.203063 hours remaining, 3787.207031 MB of memory in use. ENERGY: 23000 1875.9134 10413.8447 6870.9988 101.9327 -81406.3025 680.7401 0.0000 0.0000 24311.1954 -37151.6773 308.9498 -61462.8728 -36973.9963 310.1861 -69.8762 -35.9205 351104.1298 7.0084 6.4158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 164.508 329.91 108.072 329.91 188.14 137.646 108.072 137.646 -506.521 GPRESSURE: 23500 173.238 255.55 125.195 441.645 177.399 144.739 -16.7279 140.916 -362.179 PRESSAVG: 23500 0.22288 24.7756 -0.907728 24.7756 8.64247 -46.9864 -0.907728 -46.9864 -2.86304 GPRESSAVG: 23500 0.496351 24.8514 -0.479594 24.6981 8.87005 -47.361 -2.82382 -48.5078 -2.14502 TIMING: 23500 CPU: 223.443, 0.00941963/step Wall: 223.443, 0.00941963/step, 0.200167 hours remaining, 3787.207031 MB of memory in use. ENERGY: 23500 1932.5056 10468.6620 6909.0223 101.1261 -81160.0377 551.9366 0.0000 0.0000 24460.5285 -36736.2566 310.8476 -61196.7851 -36471.1600 309.9124 -51.2908 -3.8472 350009.3946 2.0008 2.4071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 670.636 -153.394 236.645 -153.394 214.982 -86.7959 236.645 -86.7959 728.95 GPRESSURE: 24000 753.839 -118.576 267.225 -90.228 212.834 -134.737 329.817 -19.9483 682.085 PRESSAVG: 24000 11.7762 24.0576 56.3637 24.0576 -5.80319 -24.7146 56.3637 -24.7146 -1.66242 GPRESSAVG: 24000 14.2077 23.985 57.0335 22.8684 -6.60608 -25.0921 56.8136 -22.5522 -3.70026 TIMING: 24000 CPU: 228.164, 0.00944071/step Wall: 228.164, 0.00944071/step, 0.199304 hours remaining, 3787.207031 MB of memory in use. ENERGY: 24000 1868.2136 10457.1163 6899.6819 93.4988 -81524.7218 759.4568 0.0000 0.0000 24199.9181 -37246.8363 307.5357 -61446.7544 -37127.6215 310.4789 538.1894 549.5860 348950.2378 1.4369 1.3004 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 ============== 249.039 LDB: ============== END OF LOAD BALANCING =============== 249.039 LDB: =============== DONE WITH MIGRATION ================ 249.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 249.416 LDB: Largest compute 894 load 0.040766 is 12.3% of average load 0.332194 LDB: Average compute 0.011220 is 3.4% of average load 0.332194 LDB: TIME 249.419 LOAD: AVG 0.332194 MAX 0.36342 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3787.21 MB LDB: TIME 249.422 LOAD: AVG 0.332194 MAX 0.36342 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: TIME 249.424 LOAD: AVG 0.332194 MAX 0.350256 PROXIES: TOTAL 1129 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3787.21 MB LDB: ============== END OF LOAD BALANCING =============== 249.426 LDB: =============== DONE WITH MIGRATION ================ 249.429 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 276.77 10.6675 -174.795 10.6675 98.7524 -130.7 -174.795 -130.7 -73.6422 GPRESSURE: 24500 230.654 -58.9334 -64.7026 46.2424 -13.6366 -226.58 -274.955 -5.66535 94.5332 PRESSAVG: 24500 4.82376 27.21 40.9803 27.21 -7.32736 -63.5255 40.9803 -63.5255 -3.21501 GPRESSAVG: 24500 4.59626 27.6675 41.4843 25.3153 -8.25165 -62.3147 40.7271 -65.1765 -3.41111 TIMING: 24500 CPU: 232.893, 0.00945799/step Wall: 232.893, 0.00945799/step, 0.198355 hours remaining, 3793.207031 MB of memory in use. ENERGY: 24500 1883.8060 10373.5387 6883.0617 95.5566 -81546.3857 479.9872 0.0000 0.0000 24348.1171 -37482.3185 309.4190 -61830.4356 -37376.5722 309.8347 100.6267 103.8501 348594.1428 -1.9062 -2.3555 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 147.925 185.54 10.4202 185.54 14.1692 53.3391 10.4202 53.3391 -132.835 GPRESSURE: 25000 347.034 129.679 -28.9762 233.751 -70.9399 26.8665 48.3219 -32.0149 -144.961 PRESSAVG: 25000 2.74489 42.888 23.2576 42.888 -4.33214 -53.4756 23.2576 -53.4756 3.01844 GPRESSAVG: 25000 1.39893 42.5123 24.3125 43.2664 -5.13699 -53.908 23.8712 -53.1564 3.49244 TIMING: 25000 CPU: 237.607, 0.00942896/step Wall: 237.607, 0.00942896/step, 0.196437 hours remaining, 3793.207031 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 1906.0660 10367.5837 6878.9409 85.5470 -81323.8002 464.0649 0.0000 0.0000 24429.5729 -37192.0248 310.4542 -61621.5977 -36906.8864 308.9256 9.7529 43.7109 350036.1637 0.4771 -0.0819 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 -78.9696 -311.373 104.481 -311.373 -515.206 -150.901 104.481 -150.901 -214.693 GPRESSURE: 25500 -39.7868 -248.472 -44.5219 -266.401 -546.857 -59.5574 212.077 -105.223 -151.95 PRESSAVG: 25500 8.05416 36.5879 -33.3734 36.5879 3.90257 -2.22812 -33.3734 -2.22812 -1.76203 GPRESSAVG: 25500 6.89476 36.9462 -30.1591 35.6124 4.28302 -1.60579 -33.5958 -2.39877 -1.19997 TIMING: 25500 CPU: 242.332, 0.00944981/step Wall: 242.332, 0.00944981/step, 0.195559 hours remaining, 3793.207031 MB of memory in use. ENERGY: 25500 1879.9576 10345.4153 6825.0545 99.2464 -81324.2036 462.0311 0.0000 0.0000 24494.3895 -37218.1093 311.2779 -61712.4988 -37057.7392 309.2780 -269.6226 -246.1976 349303.4130 3.3982 3.3259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 264.161 LDB: ============== END OF LOAD BALANCING =============== 264.161 LDB: =============== DONE WITH MIGRATION ================ 264.162 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 264.544 LDB: Largest compute 3173 load 0.044437 is 13.4% of average load 0.331316 LDB: Average compute 0.011229 is 3.4% of average load 0.331316 LDB: TIME 264.546 LOAD: AVG 0.331316 MAX 0.363648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.21 MB LDB: TIME 264.549 LOAD: AVG 0.331316 MAX 0.363648 PROXIES: TOTAL 1129 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.21 MB LDB: TIME 264.554 LOAD: AVG 0.331316 MAX 0.349123 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.21 MB LDB: ============== END OF LOAD BALANCING =============== 264.557 LDB: =============== DONE WITH MIGRATION ================ 264.56 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 -553.351 -5.63925 -150.179 -5.63925 366.722 201.978 -150.179 201.978 164.873 GPRESSURE: 26000 -463.645 246.839 -170.325 -33.9063 337.014 77.0054 -148.081 209.176 215.005 PRESSAVG: 26000 -2.83564 39.1666 42.402 39.1666 -10.3192 24.4638 42.402 24.4638 8.1482 GPRESSAVG: 26000 -2.65805 40.0687 41.0981 39.2941 -8.06857 24.2322 43.5171 24.0248 7.43442 TIMING: 26000 CPU: 247.096, 0.00952889/step Wall: 247.096, 0.00952889/step, 0.195872 hours remaining, 3793.207031 MB of memory in use. ENERGY: 26000 1887.9742 10426.3079 6890.4942 103.3494 -81297.9170 548.7266 0.0000 0.0000 24432.2744 -37008.7903 310.4885 -61441.0646 -36892.7104 310.0721 -7.2522 29.4581 350836.3973 -1.6689 -1.0974 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 -102.774 164.244 -351.038 164.244 -386.022 10.8666 -351.038 10.8666 148.764 GPRESSURE: 26500 -101.306 63.4718 -189.871 102.155 -385.092 79.6922 -514.11 -81.289 147.681 PRESSAVG: 26500 -13.2326 4.59585 27.695 4.59585 6.77149 -13.0621 27.695 -13.0621 4.60402 GPRESSAVG: 26500 -12.6576 3.43349 28.1824 4.32271 7.24115 -12.4836 26.8057 -13.8371 5.50557 TIMING: 26500 CPU: 251.863, 0.00953403/step Wall: 251.863, 0.00953403/step, 0.194653 hours remaining, 3793.207031 MB of memory in use. ENERGY: 26500 1922.0350 10455.3098 6916.2609 93.1720 -81422.3102 608.0105 0.0000 0.0000 24340.8273 -37086.6947 309.3264 -61427.5220 -36885.0267 310.2215 -113.3440 -112.9056 350590.4950 -0.6190 0.0297 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 -60.8662 89.7698 84.7821 89.7698 168.646 43.1607 84.7821 43.1607 526.979 GPRESSURE: 27000 96.9185 22.8984 45.0996 6.19505 119.05 -96.1754 172.138 12.4895 430.476 PRESSAVG: 27000 0.315288 -8.74693 19.571 -8.74693 -18.6795 -0.582821 19.571 -0.582821 -15.6823 GPRESSAVG: 27000 0.977008 -7.92756 19.3119 -8.30266 -17.5351 0.0211876 21.2703 -0.692871 -14.8633 TIMING: 27000 CPU: 256.552, 0.0093776/step Wall: 256.552, 0.0093776/step, 0.190157 hours remaining, 3793.207031 MB of memory in use. ENERGY: 27000 1998.9481 10475.7107 6888.0008 95.4359 -81334.2897 451.8511 0.0000 0.0000 24349.8746 -37074.4685 309.4414 -61424.3431 -36954.5243 310.4604 211.5864 215.4815 349497.5887 -11.3488 -10.4738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 279.292 LDB: ============== END OF LOAD BALANCING =============== 279.292 LDB: =============== DONE WITH MIGRATION ================ 279.293 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 279.668 LDB: Largest compute 1906 load 0.040001 is 12.1% of average load 0.331210 LDB: Average compute 0.011240 is 3.4% of average load 0.331210 LDB: TIME 279.67 LOAD: AVG 0.33121 MAX 0.364918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.21 MB LDB: TIME 279.673 LOAD: AVG 0.33121 MAX 0.364918 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.21 MB LDB: TIME 279.677 LOAD: AVG 0.33121 MAX 0.348996 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.21 MB LDB: ============== END OF LOAD BALANCING =============== 279.68 LDB: =============== DONE WITH MIGRATION ================ 279.682 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 285.26 212.7 -289.441 212.7 260.301 89.7409 -289.441 89.7409 207.412 GPRESSURE: 27500 277.036 289.917 -141.067 181.258 363.781 -85.1878 -307.728 153.635 111.422 PRESSAVG: 27500 3.25059 6.3018 57.0396 6.3018 9.51691 65.7358 57.0396 65.7358 0.542878 GPRESSAVG: 27500 2.45179 6.34113 57.6024 7.81259 9.79262 66.3524 56.7231 65.8545 0.966156 TIMING: 27500 CPU: 261.272, 0.00944027/step Wall: 261.272, 0.00944027/step, 0.190117 hours remaining, 3793.207031 MB of memory in use. ENERGY: 27500 1908.3061 10453.9501 6842.3070 77.4097 -81601.4615 726.3905 0.0000 0.0000 24336.6175 -37256.4806 309.2729 -61593.0981 -37147.7094 310.6008 250.9908 250.7465 349506.0059 4.4368 4.4035 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 -43.7137 -42.8323 -167.424 -42.8323 -451.601 -6.12176 -167.424 -6.12176 -181.173 GPRESSURE: 28000 86.2811 61.7287 -119.994 -38.0864 -457.245 116.131 -215.261 -38.8105 -220.541 PRESSAVG: 28000 0.595127 -15.031 5.52681 -15.031 -10.6612 7.81506 5.52681 7.81506 -5.45584 GPRESSAVG: 28000 -0.241027 -14.0589 5.02854 -14.4878 -10.2533 8.40198 5.54235 3.96004 -2.92631 TIMING: 28000 CPU: 265.969, 0.009393/step Wall: 265.969, 0.009393/step, 0.18786 hours remaining, 3793.207031 MB of memory in use. ENERGY: 28000 1920.5487 10449.6270 6873.3368 79.2324 -81468.7114 562.7893 0.0000 0.0000 24745.2953 -36837.8818 314.4664 -61583.1772 -36541.2872 310.5384 -225.4958 -197.1683 349821.1922 -5.1740 -4.4735 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 210.305 -20.7567 -14.656 -20.7567 -99.7688 -11.6332 -14.656 -11.6332 265.404 GPRESSURE: 28500 183.461 50.166 32.9839 67.6078 45.695 33.8358 62.7485 -6.70611 257.285 PRESSAVG: 28500 -18.3017 -4.03855 15.4439 -4.03855 3.69217 -48.6758 15.4439 -48.6758 -1.46733 GPRESSAVG: 28500 -21.5797 -3.28729 15.5477 -2.45634 2.09587 -49.2785 14.2642 -47.9045 -0.228387 TIMING: 28500 CPU: 270.667, 0.00939612/step Wall: 270.667, 0.00939612/step, 0.186617 hours remaining, 3793.207031 MB of memory in use. ENERGY: 28500 1923.5887 10454.2445 6906.6258 85.4480 -81349.9176 610.0004 0.0000 0.0000 24518.3965 -36851.6137 311.5830 -61370.0102 -36685.3752 312.0907 125.3134 162.1469 351157.9187 -5.3589 -6.5707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 294.347 LDB: ============== END OF LOAD BALANCING =============== 294.347 LDB: =============== DONE WITH MIGRATION ================ 294.349 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 294.723 LDB: Largest compute 1040 load 0.040675 is 12.3% of average load 0.331740 LDB: Average compute 0.011233 is 3.4% of average load 0.331740 LDB: TIME 294.726 LOAD: AVG 0.33174 MAX 0.357421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.21 MB LDB: TIME 294.728 LOAD: AVG 0.33174 MAX 0.357421 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.21 MB LDB: TIME 294.73 LOAD: AVG 0.33174 MAX 0.349567 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.21 MB LDB: ============== END OF LOAD BALANCING =============== 294.733 LDB: =============== DONE WITH MIGRATION ================ 294.736 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 798.296 -168.762 156.689 -168.762 603.249 -68.9096 156.689 -68.9096 -100.1 GPRESSURE: 29000 863.46 -327.474 253.247 -183.601 649.246 -152.629 240.655 -116.152 -145.984 PRESSAVG: 29000 2.27311 -14.6628 37.8164 -14.6628 15.0405 8.87536 37.8164 8.87536 -7.961 GPRESSAVG: 29000 2.74623 -14.0794 35.6603 -13.3705 16.0643 7.81839 37.5053 8.69368 -7.07386 TIMING: 29000 CPU: 275.385, 0.00943611/step Wall: 275.385, 0.00943611/step, 0.186101 hours remaining, 3793.207031 MB of memory in use. ENERGY: 29000 1900.8198 10437.0918 6907.5543 89.1167 -81398.8976 639.0312 0.0000 0.0000 24360.0356 -37065.2482 309.5705 -61425.2839 -36920.2395 311.0508 433.8151 455.5738 348604.4674 3.1175 3.9122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -62.3142 39.5256 144.312 39.5256 673.826 -133.919 144.312 -133.919 -223.073 GPRESSURE: 29500 26.9943 80.7669 231.114 -6.43028 522.613 -80.4563 224.993 59.7198 -103.48 PRESSAVG: 29500 3.47757 -56.5612 40.2492 -56.5612 -8.56462 10.0434 40.2492 10.0434 -6.13078 GPRESSAVG: 29500 3.50769 -57.3951 42.2134 -56.525 -5.76014 10.8814 39.4356 11.1297 -6.78035 TIMING: 29500 CPU: 280.066, 0.00936143/step Wall: 280.066, 0.00936142/step, 0.183328 hours remaining, 3793.207031 MB of memory in use. ENERGY: 29500 1892.9455 10383.5344 6880.5564 95.1331 -81542.0857 608.9164 0.0000 0.0000 24342.3339 -37338.6660 309.3455 -61681.0000 -37182.2364 310.3321 129.4797 148.7089 350126.6161 -3.7393 -3.0109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 99.6225 -87.2738 -93.5498 -87.2738 412.46 -4.25021 -93.5498 -4.25021 89.3104 GPRESSURE: 30000 183.085 -76.7097 -54.081 -190.565 358.41 -131.601 -221.403 176.114 132.363 PRESSAVG: 30000 5.83493 13.214 -7.66626 13.214 0.0431037 68.3519 -7.66626 68.3519 -9.45994 GPRESSAVG: 30000 6.92037 14.2974 -8.07621 12.945 -0.757411 67.4676 -10.3631 68.6793 -8.37366 TIMING: 30000 CPU: 284.809, 0.00948724/step Wall: 284.809, 0.00948724/step, 0.184474 hours remaining, 3793.207031 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 1909.6191 10418.2137 6922.6254 96.9367 -81282.4366 648.8022 0.0000 0.0000 24331.9091 -36954.3304 309.2131 -61286.2395 -36751.5117 309.2648 200.4643 224.6194 351313.0541 -1.1940 -0.7369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -708.676 56.4683 8.78753 56.4683 -411.905 118.137 8.78753 118.137 -611.549 GPRESSURE: 30500 -605.082 -7.31848 -29.1308 123.005 -320.049 156.409 74.5989 283.621 -693.639 PRESSAVG: 30500 -9.77085 12.7154 12.5192 12.7154 -1.11786 60.0165 12.5192 60.0165 -3.91106 GPRESSAVG: 30500 -9.24126 13.8938 13.3516 11.4051 0.444997 61.8426 12.5434 59.4071 -4.52975 TIMING: 30500 CPU: 289.539, 0.00945858/step Wall: 289.539, 0.00945858/step, 0.182603 hours remaining, 3793.207031 MB of memory in use. ENERGY: 30500 1946.8296 10393.6506 6918.7689 85.6418 -81287.1141 489.3230 0.0000 0.0000 24334.1150 -37118.7852 309.2411 -61452.9002 -36870.5556 309.0389 -577.3769 -539.5901 350398.1411 -4.9333 -4.4420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 309.483 LDB: ============== END OF LOAD BALANCING =============== 309.483 LDB: =============== DONE WITH MIGRATION ================ 309.485 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 309.87 LDB: Largest compute 652 load 0.043108 is 13.1% of average load 0.330157 LDB: Average compute 0.011213 is 3.4% of average load 0.330157 LDB: TIME 309.873 LOAD: AVG 0.330157 MAX 0.366905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3793.21 MB LDB: TIME 309.875 LOAD: AVG 0.330157 MAX 0.366905 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.21 MB LDB: TIME 309.879 LOAD: AVG 0.330157 MAX 0.348031 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3793.21 MB LDB: ============== END OF LOAD BALANCING =============== 309.881 LDB: =============== DONE WITH MIGRATION ================ 309.884 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 -183.426 -148.382 65.5297 -148.382 -578.403 135.724 65.5297 135.724 -293.998 GPRESSURE: 31000 -267.878 -94.376 54.2022 -26.4808 -554.303 96.7324 190.042 48.3701 -185.779 PRESSAVG: 31000 -8.00959 -27.5996 23.5902 -27.5996 -6.85097 -9.16519 23.5902 -9.16519 8.81639 GPRESSAVG: 31000 -7.66002 -26.6739 22.8755 -28.3973 -5.0567 -10.4543 26.4162 -8.24705 9.66488 TIMING: 31000 CPU: 294.276, 0.00947395/step Wall: 294.276, 0.00947395/step, 0.181584 hours remaining, 3799.207031 MB of memory in use. ENERGY: 31000 1883.2697 10475.8123 6898.6727 94.8888 -81461.2220 630.8516 0.0000 0.0000 24597.8791 -36879.8478 312.5930 -61477.7269 -36519.2505 309.3966 -351.9424 -335.9867 349518.6768 -2.0147 -1.0173 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 -140.654 106.101 84.3773 106.101 -397.886 -22.4202 84.3773 -22.4202 249.183 GPRESSURE: 31500 -38.1232 183.45 82.9507 129.039 -487.02 40.7782 89.674 -93.745 195.481 PRESSAVG: 31500 -6.72594 0.709557 -21.102 0.709557 7.25676 -8.73994 -21.102 -8.73994 3.78162 GPRESSAVG: 31500 -7.29364 -0.289017 -21.5911 2.11115 8.41124 -5.6909 -22.3462 -11.51 4.51282 TIMING: 31500 CPU: 299.024, 0.00949635/step Wall: 299.024, 0.00949635/step, 0.180694 hours remaining, 3799.207031 MB of memory in use. ENERGY: 31500 1921.4514 10555.3865 6904.2842 101.8857 -81324.0434 617.2804 0.0000 0.0000 24410.7846 -36812.9705 310.2154 -61223.7551 -36662.4077 311.1035 -96.4521 -109.8876 350356.6284 1.4375 1.8768 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 -57.0873 379.965 -305.542 379.965 -201.229 70.3285 -305.542 70.3285 -205.533 GPRESSURE: 32000 -103.929 519.666 -357.611 256.272 -181.482 59.3647 -234.251 209.299 -101.073 PRESSAVG: 32000 4.01796 72.038 27.6259 72.038 5.71316 -9.0607 27.6259 -9.0607 6.64397 GPRESSAVG: 32000 3.4657 72.9892 26.6273 73.6218 3.39632 -9.54552 26.7928 -7.74035 4.834 TIMING: 32000 CPU: 303.741, 0.0094351/step Wall: 303.741, 0.0094351/step, 0.178219 hours remaining, 3799.207031 MB of memory in use. ENERGY: 32000 1934.7121 10469.5491 6899.5771 106.9033 -81225.4128 530.3129 0.0000 0.0000 24590.4930 -36693.8653 312.4992 -61284.3583 -36506.6200 311.7321 -154.6164 -128.8282 349906.9944 5.4584 3.8987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 324.605 LDB: ============== END OF LOAD BALANCING =============== 324.606 LDB: =============== DONE WITH MIGRATION ================ 324.607 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 324.981 LDB: Largest compute 894 load 0.043078 is 13.1% of average load 0.329435 LDB: Average compute 0.011194 is 3.4% of average load 0.329435 LDB: TIME 324.984 LOAD: AVG 0.329435 MAX 0.362832 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.21 MB LDB: TIME 324.986 LOAD: AVG 0.329435 MAX 0.362832 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3799.21 MB LDB: TIME 324.989 LOAD: AVG 0.329435 MAX 0.347327 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3799.21 MB LDB: ============== END OF LOAD BALANCING =============== 324.992 LDB: =============== DONE WITH MIGRATION ================ 324.994 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 730.996 89.6678 7.20036 89.6678 26.8756 445.307 7.20037 445.307 177.438 GPRESSURE: 32500 927.432 49.4067 -194.875 48.0764 -44.0699 373.039 167.646 360.833 158.279 PRESSAVG: 32500 -17.4484 10.0341 -46.5092 10.0341 -11.225 37.6955 -46.5092 37.6955 9.53037 GPRESSAVG: 32500 -17.3354 12.7385 -47.0696 12.4883 -10.2338 37.73 -45.0814 38.154 8.3188 TIMING: 32500 CPU: 308.449, 0.00941592/step Wall: 308.449, 0.00941592/step, 0.176549 hours remaining, 3799.207031 MB of memory in use. ENERGY: 32500 1911.7638 10505.5417 6892.9087 98.6126 -81240.9170 492.6139 0.0000 0.0000 24302.2662 -37037.2102 308.8364 -61339.4763 -36899.8766 311.4867 311.7699 347.2135 350265.1984 -6.3810 -6.4168 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 -2.49691 109.429 -1.38141 109.429 -264.314 -17.3617 -1.38141 -17.3617 -193.506 GPRESSURE: 33000 233.426 263.244 143.21 150.972 -286.782 -47.3242 -253.937 35.6509 -269.674 PRESSAVG: 33000 18.5277 19.063 -64.7458 19.063 12.4798 93.8284 -64.7458 93.8284 7.22864 GPRESSAVG: 33000 20.5696 18.1267 -66.9898 18.922 9.66781 93.8101 -64.839 94.3719 7.11363 TIMING: 33000 CPU: 313.197, 0.00949525/step Wall: 313.197, 0.00949524/step, 0.176717 hours remaining, 3799.207031 MB of memory in use. ENERGY: 33000 1908.2279 10477.6541 6910.1765 83.5981 -81555.1709 630.6112 0.0000 0.0000 24516.7496 -37028.1535 311.5620 -61544.9031 -36726.6092 310.6290 -153.4388 -107.6768 351451.1789 12.7454 12.4504 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 -172.918 37.8699 -70.3215 37.8699 110.425 -95.6206 -70.3215 -95.6206 254.91 GPRESSURE: 33500 8.22918 68.758 -184.864 25.3693 -11.2178 14.3194 -148.453 -148.583 292.476 PRESSAVG: 33500 4.2375 -18.0866 -56.1202 -18.0866 11.9707 21.3056 -56.1202 21.3056 13.8772 GPRESSAVG: 33500 3.57079 -19.0068 -58.1645 -17.2106 11.06 21.7046 -55.3139 18.517 12.2585 TIMING: 33500 CPU: 317.907, 0.00942/step Wall: 317.907, 0.00942/step, 0.174008 hours remaining, 3799.207031 MB of memory in use. ENERGY: 33500 1890.2036 10448.3802 6970.8467 94.3302 -81250.7744 431.5293 0.0000 0.0000 24337.4248 -37078.0597 309.2832 -61415.4845 -36943.9729 311.0442 64.1390 96.4959 348611.1797 10.0285 8.9631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 339.719 LDB: ============== END OF LOAD BALANCING =============== 339.719 LDB: =============== DONE WITH MIGRATION ================ 339.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 340.095 LDB: Largest compute 652 load 0.041099 is 12.4% of average load 0.330245 LDB: Average compute 0.011224 is 3.4% of average load 0.330245 LDB: TIME 340.097 LOAD: AVG 0.330245 MAX 0.361601 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3799.21 MB LDB: TIME 340.1 LOAD: AVG 0.330245 MAX 0.361601 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3799.21 MB LDB: TIME 340.104 LOAD: AVG 0.330245 MAX 0.347975 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3799.21 MB LDB: ============== END OF LOAD BALANCING =============== 340.106 LDB: =============== DONE WITH MIGRATION ================ 340.109 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 -101.859 67.479 -191.737 67.479 149.738 -188.791 -191.737 -188.791 119.414 GPRESSURE: 34000 -135.474 39.8236 -387.412 45.1279 97.8661 -20.4432 -101.985 -171.456 270.577 PRESSAVG: 34000 -3.73564 -52.226 -47.6234 -52.226 17.6388 34.7285 -47.6234 34.7285 -8.56306 GPRESSAVG: 34000 -5.93286 -52.9602 -47.7485 -53.8131 20.3114 35.8365 -45.5033 35.3815 -7.91925 TIMING: 34000 CPU: 322.611, 0.00940831/step Wall: 322.611, 0.00940831/step, 0.172486 hours remaining, 3805.207031 MB of memory in use. ENERGY: 34000 1892.0826 10385.2204 6960.5460 87.6008 -81316.6120 495.9749 0.0000 0.0000 24636.8244 -36858.3629 313.0880 -61495.1873 -36555.6775 310.0913 55.7642 77.6564 349548.9618 1.7800 2.1531 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 -100.606 -45.0032 -30.0538 -45.0032 109.623 18.0125 -30.0538 18.0125 776.149 GPRESSURE: 34500 -12.321 -258.889 -67.7783 55.5543 194.837 165.707 75.8832 -148.354 681.542 PRESSAVG: 34500 5.41797 -10.5548 -41.7305 -10.5548 18.326 3.30346 -41.7305 3.30346 -6.83711 GPRESSAVG: 34500 7.51406 -10.5183 -39.5958 -11.4555 17.9534 3.204 -44.5467 2.90612 -6.73103 TIMING: 34500 CPU: 327.347, 0.00947262/step Wall: 327.347, 0.00947262/step, 0.172349 hours remaining, 3805.207031 MB of memory in use. ENERGY: 34500 1863.2227 10422.1927 6929.5182 88.4457 -81241.0221 427.3164 0.0000 0.0000 24323.6286 -37186.6978 309.1078 -61510.3264 -37079.2470 310.9449 261.7221 288.0194 348370.3586 5.6356 6.2455 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 -272.628 339.279 336.879 339.279 -488.419 483.237 336.879 483.237 -150.169 GPRESSURE: 35000 -218.021 349.766 305.286 325.938 -391.694 567.049 423.21 386.728 -163.551 PRESSAVG: 35000 8.09886 -21.5854 -24.7364 -21.5854 16.6555 51.1435 -24.7364 51.1435 2.77403 GPRESSAVG: 35000 9.20478 -22.638 -24.6872 -23.1904 16.0618 50.344 -26.2529 51.1426 3.50251 TIMING: 35000 CPU: 332.021, 0.00934813/step Wall: 332.021, 0.00934813/step, 0.168786 hours remaining, 3805.207031 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 1945.3037 10561.8254 6928.1995 85.2958 -81425.3361 475.7923 0.0000 0.0000 24458.4150 -36970.5043 310.8207 -61428.9193 -36680.0467 309.9184 -303.7391 -257.7552 349803.4969 9.1761 9.5897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 354.756 LDB: ============== END OF LOAD BALANCING =============== 354.756 LDB: =============== DONE WITH MIGRATION ================ 354.757 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 355.129 LDB: Largest compute 762 load 0.040453 is 12.2% of average load 0.331016 LDB: Average compute 0.011226 is 3.4% of average load 0.331016 LDB: TIME 355.132 LOAD: AVG 0.331016 MAX 0.357111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3805.21 MB LDB: TIME 355.134 LOAD: AVG 0.331016 MAX 0.357111 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.21 MB LDB: TIME 355.138 LOAD: AVG 0.331016 MAX 0.348707 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3805.21 MB LDB: ============== END OF LOAD BALANCING =============== 355.141 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 355.144 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 39.0655 3.55706 206.241 3.55706 176.699 -191.776 206.241 -191.776 -365.842 GPRESSURE: 35500 32.0895 -97.5681 220.387 -57.7779 371.039 -18.9692 281.609 -58.0292 -552.048 PRESSAVG: 35500 -3.21262 6.22061 -1.12031 6.22061 15.0908 23.3679 -1.12031 23.3679 -17.5186 GPRESSAVG: 35500 -2.67877 5.34158 -2.09925 6.82921 14.8681 25.1162 -0.175712 22.3119 -18.3781 TIMING: 35500 CPU: 336.723, 0.00940291/step Wall: 336.723, 0.00940291/step, 0.168469 hours remaining, 3805.207031 MB of memory in use. ENERGY: 35500 1955.4135 10341.4425 6875.5107 99.0731 -81643.4836 592.7820 0.0000 0.0000 24549.7871 -37229.4747 311.9819 -61779.2618 -37017.5806 309.8286 -50.0256 -49.6398 349525.8189 -1.8801 -2.0629 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 -372.961 61.3995 372.572 61.3995 511.437 -114.576 372.572 -114.576 676.323 GPRESSURE: 36000 -125.687 161.338 242.688 -28.2079 454.604 -112.755 427.154 -165.586 665.248 PRESSAVG: 36000 -4.02644 -9.8714 -15.4284 -9.8714 6.59794 25.4644 -15.4284 25.4644 4.43178 GPRESSAVG: 36000 -2.9576 -7.86056 -16.3712 -9.68958 8.07705 24.7538 -14.6504 25.5673 3.93351 TIMING: 36000 CPU: 341.388, 0.00932959/step Wall: 341.388, 0.00932959/step, 0.165859 hours remaining, 3805.207031 MB of memory in use. ENERGY: 36000 1907.3270 10479.8426 6923.9835 95.6537 -81198.0186 415.5139 0.0000 0.0000 24430.2504 -36945.4476 310.4628 -61375.6980 -36837.7489 310.9993 271.5997 331.3884 349778.5225 2.3344 3.0177 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 -281.041 6.69777 41.9926 6.69777 -24.4407 -246.822 41.9926 -246.822 276.766 GPRESSURE: 36500 -111.607 -161.406 -49.8982 -158.564 -61.3809 -138.239 27.6794 -28.9393 309.472 PRESSAVG: 36500 19.1456 -0.689193 -1.67101 -0.689193 0.259537 -4.81882 -1.67101 -4.81882 -4.65027 GPRESSAVG: 36500 18.1293 -0.52937 -3.03724 -0.319918 -0.322301 -4.34456 -3.34659 -2.66974 -3.4273 TIMING: 36500 CPU: 346.076, 0.00937688/step Wall: 346.076, 0.00937688/step, 0.165398 hours remaining, 3811.207031 MB of memory in use. ENERGY: 36500 1947.3312 10488.6906 6927.7879 75.0621 -81353.4172 535.6058 0.0000 0.0000 24633.2537 -36745.6859 313.0426 -61378.9396 -36410.3798 311.0207 -9.5717 45.4948 348070.7729 4.9183 4.7932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 369.749 LDB: ============== END OF LOAD BALANCING =============== 369.749 LDB: =============== DONE WITH MIGRATION ================ 369.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 370.121 LDB: Largest compute 3128 load 0.042345 is 12.8% of average load 0.330743 LDB: Average compute 0.011248 is 3.4% of average load 0.330743 LDB: TIME 370.124 LOAD: AVG 0.330743 MAX 0.364021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.21 MB LDB: TIME 370.126 LOAD: AVG 0.330743 MAX 0.364021 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: TIME 370.129 LOAD: AVG 0.330743 MAX 0.348637 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: ============== END OF LOAD BALANCING =============== 370.132 LDB: =============== DONE WITH MIGRATION ================ 370.134 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 -13.2467 -159.127 -142.091 -159.127 -212.352 -31.6152 -142.091 -31.6152 690.799 GPRESSURE: 37000 -134.06 -89.4948 -169.018 -181.043 -61.1399 38.9367 -211.755 -75.7662 692.472 PRESSAVG: 37000 5.42916 -14.1367 -24.7742 -14.1367 -6.96099 10.648 -24.7742 10.648 0.535935 GPRESSAVG: 37000 4.71371 -12.4644 -26.8297 -11.9326 -7.56939 11.0244 -24.2019 8.54285 -0.539916 TIMING: 37000 CPU: 350.778, 0.00940274/step Wall: 350.778, 0.00940274/step, 0.164548 hours remaining, 3811.207031 MB of memory in use. ENERGY: 37000 1836.9943 10451.8269 6905.9528 106.5482 -81133.5738 621.0410 0.0000 0.0000 24465.3704 -36745.8403 310.9091 -61211.2107 -36592.4511 312.0330 155.0668 165.7575 349870.1716 -0.3320 -1.1319 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 -237.835 113.468 -158.491 113.468 -493.858 -212.55 -158.491 -212.55 -564.454 GPRESSURE: 37500 -149.567 171.421 -231.703 130.657 -483.928 -246.094 67.9841 -84.8284 -571.637 PRESSAVG: 37500 1.38664 -41.1657 -80.1848 -41.1657 -2.3589 7.67317 -80.1848 7.67317 -4.63207 GPRESSAVG: 37500 -1.17866 -40.5752 -80.6743 -39.0075 -1.40233 5.85494 -82.1353 8.27431 -2.35801 TIMING: 37500 CPU: 355.441, 0.0093278/step Wall: 355.441, 0.0093278/step, 0.161941 hours remaining, 3811.207031 MB of memory in use. ENERGY: 37500 1878.6785 10377.9372 6856.1481 92.2103 -80945.4042 437.0980 0.0000 0.0000 24265.0993 -37038.2329 308.3640 -61303.3323 -36876.4732 310.8594 -432.0489 -401.7108 349570.9965 -1.8681 -1.6463 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 67.7349 -270.382 -474.755 -270.382 -211.691 66.0114 -474.755 66.0114 -434.12 GPRESSURE: 38000 171.979 -232.301 -376.408 -110.594 -298.661 197.748 -340.765 -110.871 -353.803 PRESSAVG: 38000 -6.30654 -39.4521 -69.2671 -39.4521 4.05791 2.89059 -69.2671 2.89059 4.61019 GPRESSAVG: 38000 -6.8652 -41.22 -67.7137 -37.0766 4.57371 1.80174 -69.1878 4.7597 3.06809 TIMING: 38000 CPU: 360.169, 0.00945444/step Wall: 360.169, 0.00945444/step, 0.162826 hours remaining, 3811.207031 MB of memory in use. ENERGY: 38000 1859.7997 10393.3861 6904.5691 96.1823 -81221.6825 405.8578 0.0000 0.0000 24334.3270 -37227.5605 309.2438 -61561.8876 -36998.1512 309.4905 -192.6919 -160.1619 350445.1173 0.7872 0.2589 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 -71.9413 -191.074 -325.222 -191.074 629.983 3.19896 -325.222 3.19896 -126.394 GPRESSURE: 38500 -0.406637 -405.576 -254.735 -82.5554 590.916 -50.1845 -155.05 -38.8364 -117.005 PRESSAVG: 38500 -4.36086 -51.7325 -58.1983 -51.7325 -6.24287 -50.5144 -58.1983 -50.5144 -13.0707 GPRESSAVG: 38500 -4.21012 -50.7363 -57.9405 -53.0479 -6.52105 -51.4564 -57.898 -52.2546 -12.4168 TIMING: 38500 CPU: 364.846, 0.00935376/step Wall: 364.846, 0.00935376/step, 0.159793 hours remaining, 3811.207031 MB of memory in use. ENERGY: 38500 1951.3417 10336.5523 6900.1625 82.4081 -81337.8958 514.0663 0.0000 0.0000 24384.1466 -37169.2184 309.8769 -61553.3650 -36996.9534 309.4972 143.8825 157.8347 349210.3899 -7.8915 -7.7160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 384.773 LDB: ============== END OF LOAD BALANCING =============== 384.773 LDB: =============== DONE WITH MIGRATION ================ 384.774 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 385.147 LDB: Largest compute 1040 load 0.042774 is 12.9% of average load 0.330494 LDB: Average compute 0.011228 is 3.4% of average load 0.330494 LDB: TIME 385.15 LOAD: AVG 0.330494 MAX 0.358709 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.21 MB LDB: TIME 385.152 LOAD: AVG 0.330494 MAX 0.358709 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: TIME 385.155 LOAD: AVG 0.330494 MAX 0.34844 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: ============== END OF LOAD BALANCING =============== 385.158 LDB: =============== DONE WITH MIGRATION ================ 385.16 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 -206.475 132.743 -146.236 132.743 -292.02 -83.8775 -146.236 -83.8775 -529.122 GPRESSURE: 39000 -212.544 -64.6376 -111.702 133.633 -329.99 -32.3104 -404.619 -131.892 -424.386 PRESSAVG: 39000 14.791 -37.135 32.6701 -37.135 4.72411 -49.7783 32.6701 -49.7783 -4.80099 GPRESSAVG: 39000 13.5463 -34.775 32.9218 -38.6091 5.30272 -50.6001 35.0989 -48.6605 -5.33689 TIMING: 39000 CPU: 369.561, 0.00943027/step Wall: 369.561, 0.00943027/step, 0.159791 hours remaining, 3811.207031 MB of memory in use. ENERGY: 39000 1898.1282 10381.0617 6882.7486 92.7975 -81223.8034 434.3586 0.0000 0.0000 24440.6570 -37094.0519 310.5950 -61534.7089 -36825.8432 308.3791 -342.5387 -322.3066 350127.1547 4.9047 4.5040 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 698.102 -17.3224 367.418 -17.3224 301.895 150.621 367.418 150.621 -359.322 GPRESSURE: 39500 687.3 57.4013 505.913 18.5006 406.34 88.5232 207.914 89.2713 -327.152 PRESSAVG: 39500 -11.7067 -13.5312 -24.9074 -13.5312 -1.88545 -21.3053 -24.9074 -21.3053 -9.68204 GPRESSAVG: 39500 -14.5541 -14.6648 -22.9265 -13.6809 -0.882412 -22.2544 -27.2142 -20.9873 -9.79014 TIMING: 39500 CPU: 374.243, 0.00936529/step Wall: 374.243, 0.00936529/step, 0.157389 hours remaining, 3811.207031 MB of memory in use. ENERGY: 39500 1847.0337 10511.0922 6903.5927 78.9301 -81470.1697 489.2381 0.0000 0.0000 24450.6747 -37189.6081 310.7224 -61640.2828 -36999.7482 309.8982 213.5584 255.4962 348652.8016 -7.7581 -8.4089 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 248.631 136.496 47.876 136.496 290.689 189.078 47.876 189.078 782.646 GPRESSURE: 40000 235.021 39.3159 65.9151 193.783 352.206 278.701 214.993 171.98 763.59 PRESSAVG: 40000 -0.186705 -31.1025 -20.3593 -31.1025 -3.39942 -3.17514 -20.3593 -3.17514 -12.1815 GPRESSAVG: 40000 -0.472754 -30.6941 -21.1979 -31.0192 -3.16614 -0.751605 -17.9242 -4.0478 -12.438 TIMING: 40000 CPU: 378.966, 0.00944449/step Wall: 378.966, 0.00944449/step, 0.157408 hours remaining, 3811.207031 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 1837.6648 10538.5389 6943.2265 101.8838 -81648.7803 827.3711 0.0000 0.0000 24378.6328 -37021.4624 309.8068 -61400.0952 -36884.1447 311.0081 440.6551 450.2724 349125.8848 -5.2559 -5.3590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 399.831 LDB: ============== END OF LOAD BALANCING =============== 399.831 LDB: =============== DONE WITH MIGRATION ================ 399.832 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 400.206 LDB: Largest compute 3128 load 0.040942 is 12.4% of average load 0.330480 LDB: Average compute 0.011238 is 3.4% of average load 0.330480 LDB: TIME 400.209 LOAD: AVG 0.33048 MAX 0.35888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.21 MB LDB: TIME 400.211 LOAD: AVG 0.33048 MAX 0.35888 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: TIME 400.214 LOAD: AVG 0.33048 MAX 0.34789 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: ============== END OF LOAD BALANCING =============== 400.217 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 400.22 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 -106.539 169.185 66.8698 169.185 -392.206 204.895 66.8698 204.895 -334.981 GPRESSURE: 40500 -206.267 180.915 33.7651 220.716 -324.317 65.4503 181.27 106.392 -301.237 PRESSAVG: 40500 -9.50006 25.1602 -4.79294 25.1602 -8.43796 -9.06716 -4.79294 -9.06716 8.53582 GPRESSAVG: 40500 -7.41355 23.5222 -3.93285 25.5468 -5.64913 -9.11036 -4.08216 -8.82535 8.2139 TIMING: 40500 CPU: 383.66, 0.0093884/step Wall: 383.66, 0.0093884/step, 0.155169 hours remaining, 3811.207031 MB of memory in use. ENERGY: 40500 1866.1409 10583.8562 6910.2066 86.9103 -81211.7125 443.5923 0.0000 0.0000 24214.1792 -37106.8270 307.7169 -61321.0062 -37052.8367 310.3353 -277.9086 -277.2736 348332.7261 -3.1341 -1.6163 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 94.0038 352.877 296.517 352.877 -659.883 -83.2723 296.517 -83.2723 -122.925 GPRESSURE: 41000 34.7065 156.115 247.285 270.196 -457.403 -26.5258 280.424 -117.453 -201.691 PRESSAVG: 41000 -1.83197 -0.999803 14.3574 -0.999803 -17.8816 -80.6635 14.3574 -80.6635 -3.94439 GPRESSAVG: 41000 -1.13883 -0.679861 14.3578 0.752199 -18.0346 -80.5265 14.5546 -81.4419 -5.84457 TIMING: 41000 CPU: 388.347, 0.00937362/step Wall: 388.347, 0.00937362/step, 0.153623 hours remaining, 3811.207031 MB of memory in use. ENERGY: 41000 1916.4380 10328.2322 6907.9671 92.1550 -81246.6362 584.1010 0.0000 0.0000 24264.4420 -37153.3009 308.3557 -61417.7430 -36967.5201 309.7976 -229.6012 -208.1293 350510.1196 -7.8860 -8.3393 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 -215.527 -7.45247 20.1161 -7.45247 570.349 -200.304 20.1161 -200.304 108.215 GPRESSURE: 41500 -163.588 -75.9497 1.11656 140.652 446.863 -102.545 349.546 -114.362 171.375 PRESSAVG: 41500 0.981837 25.3845 63.0618 25.3845 0.83485 -23.5527 63.0618 -23.5527 18.5264 GPRESSAVG: 41500 -0.485231 23.7131 62.4524 25.6433 0.732378 -23.0532 64.1687 -25.8252 18.2013 TIMING: 41500 CPU: 393, 0.0093061/step Wall: 393, 0.0093061/step, 0.151224 hours remaining, 3811.207031 MB of memory in use. ENERGY: 41500 1890.5932 10384.0515 6924.0464 99.5852 -81449.9466 737.1882 0.0000 0.0000 24312.8475 -37101.6346 308.9708 -61414.4821 -37003.0533 309.9146 154.3460 151.5498 350132.2455 6.7810 6.1495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 414.788 LDB: ============== END OF LOAD BALANCING =============== 414.788 LDB: =============== DONE WITH MIGRATION ================ 414.789 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 415.16 LDB: Largest compute 1030 load 0.041274 is 12.5% of average load 0.330465 LDB: Average compute 0.011222 is 3.4% of average load 0.330465 LDB: TIME 415.163 LOAD: AVG 0.330465 MAX 0.356226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.21 MB LDB: TIME 415.165 LOAD: AVG 0.330465 MAX 0.356226 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: TIME 415.168 LOAD: AVG 0.330465 MAX 0.348364 PROXIES: TOTAL 1108 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: ============== END OF LOAD BALANCING =============== 415.17 LDB: =============== DONE WITH MIGRATION ================ 415.172 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 -331.343 -262.62 128.66 -262.62 434.55 -113.112 128.66 -113.112 412.112 GPRESSURE: 42000 -338.364 -150.926 155.303 -297.365 548.952 -100.916 75.5413 -161.768 383.968 PRESSAVG: 42000 8.18513 -0.768543 6.41391 -0.768543 2.50108 -78.7597 6.41391 -78.7597 0.786105 GPRESSAVG: 42000 7.47244 0.878799 6.16431 -1.15263 3.92826 -78.9111 8.4409 -79.9858 0.228222 TIMING: 42000 CPU: 397.668, 0.00933614/step Wall: 397.668, 0.00933614/step, 0.150416 hours remaining, 3811.207031 MB of memory in use. ENERGY: 42000 1868.3244 10458.3397 6900.9453 98.5083 -81170.3704 440.0168 0.0000 0.0000 24379.6692 -37024.5666 309.8200 -61404.2358 -36947.3595 310.6406 171.7729 198.1851 350100.3588 3.8241 3.8763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -218.983 172.536 301.64 172.536 -357.719 -61.0064 301.64 -61.0064 -385.832 GPRESSURE: 42500 -281.314 85.4493 338.194 106.861 -312.612 -14.0328 139.629 -81.707 -287.198 PRESSAVG: 42500 -2.66375 16.6375 -16.3987 16.6375 11.4867 -71.1919 -16.3987 -71.1919 9.67447 GPRESSAVG: 42500 -1.48881 18.4427 -16.3957 15.3122 11.7132 -72.5578 -15.6652 -69.0947 9.44467 TIMING: 42500 CPU: 402.322, 0.00930769/step Wall: 402.322, 0.00930769/step, 0.148665 hours remaining, 3811.207031 MB of memory in use. ENERGY: 42500 1871.6886 10499.0028 6886.6728 71.5261 -81258.4240 509.3365 0.0000 0.0000 24497.5088 -36922.6883 311.3175 -61420.1971 -36642.8358 309.8535 -320.8446 -293.7081 351065.6771 6.1658 6.5564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 318.686 128.595 81.1401 128.595 -140.739 308.336 81.1401 308.336 -49.9136 GPRESSURE: 43000 330.143 205.185 53.5564 197.359 -184.165 348.116 39.7155 136.133 27.9903 PRESSAVG: 43000 16.3718 29.2973 19.6383 29.2973 -6.75228 -35.2971 19.6383 -35.2971 -13.5736 GPRESSAVG: 43000 15.4612 27.8736 19.3393 29.7031 -5.06002 -36.8196 19.4796 -36.0426 -14.3164 TIMING: 43000 CPU: 407.028, 0.00941332/step Wall: 407.028, 0.00941332/step, 0.149044 hours remaining, 3811.207031 MB of memory in use. ENERGY: 43000 1957.7291 10338.7835 6937.2616 93.3255 -81306.3813 529.6595 0.0000 0.0000 24439.3416 -37010.2805 310.5783 -61449.6221 -36837.8343 310.2396 42.6778 57.9892 350073.4688 -1.3180 -1.3051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 429.763 LDB: ============== END OF LOAD BALANCING =============== 429.763 LDB: =============== DONE WITH MIGRATION ================ 429.764 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 430.145 LDB: Largest compute 3172 load 0.040194 is 12.2% of average load 0.330010 LDB: Average compute 0.011251 is 3.4% of average load 0.330010 LDB: TIME 430.148 LOAD: AVG 0.33001 MAX 0.366013 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.21 MB LDB: TIME 430.15 LOAD: AVG 0.33001 MAX 0.366013 PROXIES: TOTAL 1108 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: TIME 430.153 LOAD: AVG 0.33001 MAX 0.347843 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: ============== END OF LOAD BALANCING =============== 430.156 LDB: =============== DONE WITH MIGRATION ================ 430.157 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -477.02 462.814 197.007 462.814 -143.663 163.345 197.007 163.345 -456.8 GPRESSURE: 43500 -400.998 411.215 232.215 242.743 -311.646 -27.0597 27.0427 153.641 -307.435 PRESSAVG: 43500 -12.689 47.9864 37.5548 47.9864 -4.58393 27.7346 37.5548 27.7346 4.44718 GPRESSAVG: 43500 -13.5906 45.2131 39.6611 47.6494 -4.66767 26.9902 36.7023 25.6621 4.93228 TIMING: 43500 CPU: 411.721, 0.00938596/step Wall: 411.721, 0.00938596/step, 0.147307 hours remaining, 3811.207031 MB of memory in use. ENERGY: 43500 1906.0999 10482.1608 6873.1443 91.5325 -81292.8712 413.3522 0.0000 0.0000 24394.1152 -37132.4663 310.0036 -61526.5815 -36976.7734 310.1358 -359.1608 -340.0261 350063.1259 -4.2753 -4.4420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 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 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 228.526 102.225 -123.084 102.225 734.08 28.6165 -123.084 28.6165 306.733 GPRESSURE: 44000 317.691 8.64873 -75.0256 58.2566 685.099 5.00252 -69.5194 90.8476 318.042 PRESSAVG: 44000 3.90409 32.892 22.2125 32.892 7.46548 -13.2242 22.2125 -13.2242 21.2346 GPRESSAVG: 44000 4.34074 30.0321 23.1718 33.5686 8.03732 -13.7396 20.7365 -12.0066 20.5433 TIMING: 44000 CPU: 416.415, 0.00938724/step Wall: 416.415, 0.00938724/step, 0.146024 hours remaining, 3811.207031 MB of memory in use. ENERGY: 44000 1910.9124 10454.1992 6911.8179 84.4479 -81291.5082 502.1330 0.0000 0.0000 24403.2696 -37024.7283 310.1199 -61427.9979 -36923.9416 310.5523 423.1131 440.2772 349441.8095 10.8681 10.9738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 455.286 -94.5235 -140.741 -94.5235 127.584 -46.3761 -140.741 -46.3761 -49.7096 GPRESSURE: 44500 553.724 57.975 -129.897 -4.49965 119.303 -111.897 -123.099 -17.3297 -16.7804 PRESSAVG: 44500 -0.662259 64.3473 13.9054 64.3473 -21.1716 8.34713 13.9054 8.34713 -6.14659 GPRESSAVG: 44500 -0.855253 62.8257 13.0459 66.9975 -21.0403 8.01816 13.6519 8.82329 -7.18818 TIMING: 44500 CPU: 421.077, 0.0093244/step Wall: 421.077, 0.0093244/step, 0.143751 hours remaining, 3811.207031 MB of memory in use. ENERGY: 44500 1827.9502 10504.6374 6913.6125 89.4533 -81354.2036 559.1944 0.0000 0.0000 24638.6226 -36820.7332 313.1108 -61459.3558 -36500.2129 309.6360 177.7201 218.7487 349714.5496 -9.3268 -9.6946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 444.749 LDB: ============== END OF LOAD BALANCING =============== 444.75 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 444.751 LDB: ============= START OF LOAD BALANCING ============== 445.128 LDB: Largest compute 942 load 0.043219 is 13.1% of average load 0.330992 LDB: Average compute 0.011202 is 3.4% of average load 0.330992 LDB: TIME 445.13 LOAD: AVG 0.330992 MAX 0.365641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3811.21 MB LDB: TIME 445.133 LOAD: AVG 0.330992 MAX 0.365641 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: TIME 445.137 LOAD: AVG 0.330992 MAX 0.348969 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3811.21 MB LDB: ============== END OF LOAD BALANCING =============== 445.139 LDB: =============== DONE WITH MIGRATION ================ 445.141 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 -204.494 219.182 -456.438 219.182 231.191 123.127 -456.438 123.127 -248.74 GPRESSURE: 45000 -170.649 280.342 -500.013 276.288 192.305 83.7401 -240.672 23.0991 -267.604 PRESSAVG: 45000 8.91497 -18.2197 -4.89783 -18.2197 17.8075 -17.8389 -4.89783 -17.8389 0.796211 GPRESSAVG: 45000 8.2902 -19.6439 -4.07244 -18.9693 17.6869 -19.0832 -3.85008 -18.4548 0.721533 TIMING: 45000 CPU: 425.788, 0.00942113/step Wall: 425.788, 0.00942113/step, 0.143934 hours remaining, 3817.207031 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 1972.2876 10452.0554 6899.1130 95.9975 -81125.3261 446.6034 0.0000 0.0000 24121.9277 -37137.3416 306.5446 -61259.2692 -37200.2039 311.8974 -74.0140 -81.9827 350293.7276 9.1729 8.8995 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 -371.173 82.9151 -407.057 82.9151 -227.888 -38.9969 -407.057 -38.9969 273.161 GPRESSURE: 45500 -357.96 -15.082 -292.199 114.349 -130.162 14.4658 -581.848 28.0771 216.913 PRESSAVG: 45500 -10.9288 -36.3653 -44.9699 -36.3653 -16.738 29.5506 -44.9699 29.5506 11.5687 GPRESSAVG: 45500 -11.1343 -34.5715 -45.2072 -35.5332 -16.3481 30.0243 -43.3505 30.3459 10.8683 TIMING: 45500 CPU: 430.456, 0.00933753/step Wall: 430.456, 0.00933753/step, 0.14136 hours remaining, 3817.207031 MB of memory in use. ENERGY: 45500 1883.8801 10420.7260 6928.4648 96.3796 -81173.6188 381.8515 0.0000 0.0000 24246.5374 -37215.7794 308.1282 -61462.3168 -37093.2614 309.4746 -108.6333 -90.4031 350063.3868 -5.3660 -5.5380 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 -97.3898 -82.9467 227.09 -82.9467 -360.698 143.896 227.09 143.896 -189.53 GPRESSURE: 46000 14.643 -243.224 249.81 -103.939 -286.468 205.266 90.5543 117.372 -266.886 PRESSAVG: 46000 -9.61158 -20.7955 -16.5825 -20.7955 11.7028 -21.4463 -16.5825 -21.4463 3.76225 GPRESSAVG: 46000 -9.49999 -22.9186 -16.1699 -21.2383 10.2495 -22.2148 -18.5563 -20.2286 2.67961 TIMING: 46000 CPU: 435.136, 0.00936013/step Wall: 435.136, 0.00936013/step, 0.140402 hours remaining, 3817.207031 MB of memory in use. ENERGY: 46000 1959.2607 10349.1745 6935.8159 90.0832 -81451.8391 507.4422 0.0000 0.0000 24352.6901 -37257.3725 309.4772 -61610.0626 -37036.3649 309.2150 -215.8728 -179.5702 349368.0860 1.9512 1.1430 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 -173.635 -58.0795 18.9775 -58.0795 -75.6544 153.279 18.9775 153.279 175.033 GPRESSURE: 46500 -216.644 -233.367 123.883 110.293 3.0757 165.08 84.7719 72.6677 135.755 PRESSAVG: 46500 3.21018 -42.5308 -20.5036 -42.5308 0.344682 -43.2066 -20.5036 -43.2066 -0.232342 GPRESSAVG: 46500 4.00044 -43.8272 -22.7755 -43.3526 -0.4055 -44.0111 -19.6911 -42.8244 -0.410872 TIMING: 46500 CPU: 439.851, 0.00942846/step Wall: 439.851, 0.00942846/step, 0.140117 hours remaining, 3817.207031 MB of memory in use. ENERGY: 46500 1861.1212 10315.6306 6922.6208 103.0017 -81480.0389 515.1681 0.0000 0.0000 24464.2296 -37298.2669 310.8946 -61762.4965 -37060.8540 309.0520 -24.7524 -25.9378 349985.2369 1.1075 1.0614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 459.782 LDB: ============== END OF LOAD BALANCING =============== 459.782 LDB: =============== DONE WITH MIGRATION ================ 459.784 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 460.159 LDB: Largest compute 1040 load 0.043378 is 13.1% of average load 0.330238 LDB: Average compute 0.011229 is 3.4% of average load 0.330238 LDB: TIME 460.162 LOAD: AVG 0.330238 MAX 0.356004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 460.165 LOAD: AVG 0.330238 MAX 0.356004 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 460.168 LOAD: AVG 0.330238 MAX 0.348046 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 460.171 LDB: =============== DONE WITH MIGRATION ================ 460.173 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 233.964 248.422 -128.677 248.422 -106.608 -137.255 -128.677 -137.255 -573.746 GPRESSURE: 47000 197.391 109.845 -163.759 263.621 -166.128 -85.1654 -257.516 -72.2531 -482.993 PRESSAVG: 47000 12.2468 38.5019 -42.0034 38.5019 -0.897252 5.50161 -42.0034 5.50161 -7.65412 GPRESSAVG: 47000 15.3579 38.3765 -41.9231 38.5656 -1.06059 3.46808 -42.8749 4.04175 -8.56351 TIMING: 47000 CPU: 444.565, 0.00942978/step Wall: 444.565, 0.00942978/step, 0.138827 hours remaining, 3817.207031 MB of memory in use. ENERGY: 47000 1959.2928 10472.2915 6880.4027 80.8680 -81434.9825 577.0927 0.0000 0.0000 24451.2674 -37013.7674 310.7299 -61465.0348 -36843.8966 309.6310 -148.7963 -150.5763 349991.7297 1.2318 1.9113 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 -31.9648 246.181 67.1324 246.181 -222.518 78.2194 67.1324 78.2194 -104.591 GPRESSURE: 47500 69.7996 206.132 17.9637 114.051 -174.065 -9.44186 149.739 203.25 -143.554 PRESSAVG: 47500 -4.37247 -5.63911 -9.45623 -5.63911 -6.24396 19.5561 -9.45623 19.5561 -6.16989 GPRESSAVG: 47500 -2.38333 -4.80985 -10.8018 -7.71667 -7.44557 19.6993 -8.84392 21.7026 -6.16245 TIMING: 47500 CPU: 449.26, 0.00938924/step Wall: 449.26, 0.00938925/step, 0.136927 hours remaining, 3817.207031 MB of memory in use. ENERGY: 47500 1898.3203 10464.5075 6939.4080 86.9570 -81284.2323 662.3204 0.0000 0.0000 24452.8411 -36779.8780 310.7499 -61232.7191 -36575.2099 311.1419 -119.6911 -82.6065 350464.0048 -5.5954 -5.3305 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 -117.463 -273.538 -218.797 -273.538 566.756 48.1271 -218.797 48.1271 -131.14 GPRESSURE: 48000 -104.178 -184.827 -236.05 -112.734 697.493 20.8827 -181.434 -64.4322 -234.459 PRESSAVG: 48000 0.568203 6.74722 13.4098 6.74722 4.0934 75.5751 13.4098 75.5751 -2.83191 GPRESSAVG: 48000 -0.403073 6.13748 13.4941 7.01559 4.38543 75.9905 13.2692 73.0367 -4.49777 TIMING: 48000 CPU: 453.935, 0.00934892/step Wall: 453.935, 0.00934892/step, 0.13504 hours remaining, 3817.207031 MB of memory in use. ENERGY: 48000 1934.6054 10534.4228 6888.1504 95.7178 -81356.2928 609.1878 0.0000 0.0000 24590.8165 -36703.3921 312.5033 -61294.2085 -36472.7659 312.2063 106.0510 119.6190 349128.4076 0.6099 -0.1718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 474.805 LDB: ============== END OF LOAD BALANCING =============== 474.805 LDB: =============== DONE WITH MIGRATION ================ 474.806 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 475.181 LDB: Largest compute 666 load 0.043475 is 13.2% of average load 0.328736 LDB: Average compute 0.011199 is 3.4% of average load 0.328736 LDB: TIME 475.185 LOAD: AVG 0.328736 MAX 0.370644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 475.186 LOAD: AVG 0.328736 MAX 0.370644 PROXIES: TOTAL 1103 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 475.189 LOAD: AVG 0.328736 MAX 0.346638 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 475.192 LDB: =============== DONE WITH MIGRATION ================ 475.194 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 -213.176 108.644 -152.045 108.644 -311.428 160.521 -152.045 160.521 -170.5 GPRESSURE: 48500 -249.277 186.48 -230.582 114.062 -222.205 98.8846 -71.7957 217.948 -77.7167 PRESSAVG: 48500 -17.2411 33.2612 30.0235 33.2612 11.8956 71.7029 30.0235 71.7029 0.796175 GPRESSAVG: 48500 -19.2641 32.5795 30.3403 32.6861 12.0462 70.382 30.4988 70.846 1.20998 TIMING: 48500 CPU: 458.626, 0.00938212/step Wall: 458.626, 0.00938211/step, 0.134216 hours remaining, 3817.207031 MB of memory in use. ENERGY: 48500 1854.3737 10472.0741 6970.2208 94.7610 -81160.7891 352.2863 0.0000 0.0000 24431.6299 -36985.4433 310.4803 -61417.0732 -36821.7233 311.2317 -231.7012 -183.0664 350783.1883 -1.5164 -2.0026 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 -786.445 -167.288 9.09106 -167.288 -225.911 64.0612 9.09106 64.0612 -342.422 GPRESSURE: 49000 -760.448 -216.511 -125.7 29.3127 -255.391 164.951 42.4462 -30.2373 -242.397 PRESSAVG: 49000 4.76766 1.57897 26.211 1.57897 -5.41083 2.35754 26.211 2.35754 5.12828 GPRESSAVG: 49000 4.15945 2.58177 25.5215 1.92219 -6.52803 2.26154 27.3389 -0.173434 5.54672 TIMING: 49000 CPU: 463.348, 0.00944414/step Wall: 463.348, 0.00944414/step, 0.133792 hours remaining, 3817.207031 MB of memory in use. ENERGY: 49000 1853.6432 10574.9882 6907.6177 76.0300 -81383.4673 533.8977 0.0000 0.0000 24118.6396 -37318.6508 306.5028 -61437.2904 -37260.6139 310.0950 -451.5926 -419.4119 349731.5243 1.4950 1.0594 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 382.32 -461.145 -184.009 -461.145 -51.7709 440.977 -184.009 440.977 -340.95 GPRESSURE: 49500 301.343 -388.789 -276.505 -321.859 -3.01087 344.09 -346.945 398.816 -170.508 PRESSAVG: 49500 -0.477853 -19.3858 47.2035 -19.3858 -20.2509 74.164 47.2035 74.164 -10.1318 GPRESSAVG: 49500 -0.506694 -19.2095 48.593 -19.9732 -19.289 75.6864 46.8717 73.3644 -9.77956 TIMING: 49500 CPU: 468.027, 0.00935823/step Wall: 468.027, 0.00935823/step, 0.131275 hours remaining, 3817.207031 MB of memory in use. ENERGY: 49500 1929.2577 10482.1112 6926.7914 87.7952 -81303.0788 382.7581 0.0000 0.0000 24408.1293 -37086.2360 310.1817 -61494.3653 -36828.9717 309.2042 -3.4671 42.6080 349728.9193 -10.2868 -9.8584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 489.811 LDB: ============== END OF LOAD BALANCING =============== 489.811 LDB: =============== DONE WITH MIGRATION ================ 489.812 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 490.184 LDB: Largest compute 1294 load 0.043224 is 13.1% of average load 0.330855 LDB: Average compute 0.011250 is 3.4% of average load 0.330855 LDB: TIME 490.187 LOAD: AVG 0.330855 MAX 0.357729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 490.189 LOAD: AVG 0.330855 MAX 0.357729 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 490.192 LOAD: AVG 0.330855 MAX 0.348851 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 490.194 LDB: =============== DONE WITH MIGRATION ================ 490.196 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 50000 TO 310 KELVIN. PRESSURE: 50000 -670.67 216.525 91.8141 216.525 -64.2663 -283.956 91.8141 -283.956 -805.346 GPRESSURE: 50000 -491.18 46.8599 -80.2039 368.341 23.621 -231.699 251.103 -330.881 -979.888 PRESSAVG: 50000 3.09728 12.684 -32.1877 12.684 7.65745 27.0908 -32.1877 27.0908 4.23889 GPRESSAVG: 50000 1.11964 11.2867 -32.1846 13.0644 6.65365 26.3338 -31.4214 25.143 3.9467 TIMING: 50000 CPU: 472.711, 0.00936934/step Wall: 472.711, 0.00936934/step, 0.13013 hours remaining, 3817.207031 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 1938.0149 10500.0164 6907.8341 93.3189 -81476.4349 483.8834 0.0000 0.0000 24459.6205 -37093.7468 310.8360 -61553.3672 -36896.0585 310.0754 -513.4273 -482.4824 350558.5906 4.9979 3.9067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 -304.957 20.1917 53.0124 20.1917 -226.785 -110.667 53.0124 -110.667 -146.762 GPRESSURE: 50500 -265.912 52.2895 78.2335 143.507 -184.525 2.09059 -18.9125 -148.258 -87.4173 PRESSAVG: 50500 -4.64309 -7.79164 -9.53355 -7.79164 -3.12784 4.12826 -9.53355 4.12826 -9.7718 GPRESSAVG: 50500 -4.10276 -7.84836 -7.98757 -6.76284 -2.60495 2.01645 -10.0651 2.33284 -9.64379 TIMING: 50500 CPU: 477.428, 0.00943277/step Wall: 477.428, 0.00943278/step, 0.129701 hours remaining, 3817.207031 MB of memory in use. ENERGY: 50500 1934.8673 10401.9460 6893.6181 83.9102 -81486.2893 557.6523 0.0000 0.0000 24456.4600 -37157.8353 310.7959 -61614.2953 -36999.5848 310.5567 -226.1680 -179.2848 348990.4921 -5.8476 -5.4505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 -126.697 -266.512 -46.6454 -266.512 526.221 -101.286 -46.6454 -101.286 114.108 GPRESSURE: 51000 -51.561 -103.723 -103.066 23.1452 578.704 -127.204 18.0995 63.451 35.9439 PRESSAVG: 51000 -7.57813 -27.9235 40.1362 -27.9235 3.00823 -4.5148 40.1362 -4.5148 9.05949 GPRESSAVG: 51000 -6.50668 -28.1788 41.2968 -27.9729 1.37654 -4.85122 37.9321 -2.36629 9.15963 TIMING: 51000 CPU: 482.16, 0.00946377/step Wall: 482.16, 0.00946377/step, 0.128812 hours remaining, 3817.207031 MB of memory in use. ENERGY: 51000 1934.8192 10576.2698 6939.9539 78.1279 -81405.9240 564.8233 0.0000 0.0000 24273.9937 -37037.9362 308.4771 -61311.9299 -36909.8767 309.7525 171.2105 187.6956 350163.4273 1.4965 1.3432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 504.936 LDB: ============== END OF LOAD BALANCING =============== 504.936 LDB: =============== DONE WITH MIGRATION ================ 504.937 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 505.317 LDB: Largest compute 652 load 0.043614 is 13.2% of average load 0.330775 LDB: Average compute 0.011233 is 3.4% of average load 0.330775 LDB: TIME 505.321 LOAD: AVG 0.330775 MAX 0.363363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 505.323 LOAD: AVG 0.330775 MAX 0.363363 PROXIES: TOTAL 1105 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 505.326 LOAD: AVG 0.330775 MAX 0.348757 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 505.329 LDB: =============== DONE WITH MIGRATION ================ 505.331 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 -196.363 -443.409 -52.0505 -443.409 -79.6358 -147.773 -52.0505 -147.773 -302.062 GPRESSURE: 51500 -88.2694 -343.22 -80.0961 -415.832 -35.6412 -215.587 100.801 -56.0137 -386.365 PRESSAVG: 51500 -4.18319 -43.3079 66.0203 -43.3079 7.85049 -0.486665 66.0203 -0.486665 0.380623 GPRESSAVG: 51500 -4.99785 -42.5259 67.4317 -44.1942 8.0613 0.401877 66.2135 -3.37236 -0.597895 TIMING: 51500 CPU: 486.9, 0.00947989/step Wall: 486.9, 0.00947989/step, 0.127715 hours remaining, 3817.207031 MB of memory in use. ENERGY: 51500 1890.1007 10539.7563 6881.3375 80.3058 -81567.6331 437.8031 0.0000 0.0000 24569.1519 -37169.1779 312.2280 -61738.3298 -36952.9122 309.4731 -192.6871 -170.0919 350450.0510 1.3493 0.8219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 588.662 -165.315 -376.782 -165.315 67.5235 0.956133 -376.782 0.956133 244.762 GPRESSURE: 52000 372.457 -268.508 -186.443 -51.7878 367.39 -139.133 -246.539 -83.1226 163.574 PRESSAVG: 52000 5.55567 -31.6143 -22.1686 -31.6143 -4.45137 25.8324 -22.1686 25.8324 -3.01908 GPRESSAVG: 52000 4.0859 -30.7952 -21.613 -31.6358 -4.20684 24.4333 -22.4788 24.9224 -1.40913 TIMING: 52000 CPU: 491.547, 0.00929526/step Wall: 491.547, 0.00929526/step, 0.123937 hours remaining, 3817.207031 MB of memory in use. ENERGY: 52000 1930.5565 10415.8843 6907.7664 97.5470 -81481.9641 636.7252 0.0000 0.0000 24180.4231 -37313.0615 307.2880 -61493.4846 -37216.2634 310.2487 300.3156 301.1402 349964.3758 -0.6383 -0.5100 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 122.619 -10.989 2.69439 -10.989 41.1873 -261.339 2.69439 -261.339 114.031 GPRESSURE: 52500 176.261 0.79812 -35.8403 245.908 70.9209 -229.545 -53.309 -318.773 101.487 PRESSAVG: 52500 1.2205 -15.2386 -1.58289 -15.2386 5.11482 19.0469 -1.58289 19.0469 -4.56503 GPRESSAVG: 52500 1.11415 -17.9675 -2.41383 -14.8169 7.01556 20.0468 -0.510685 16.9404 -5.26321 TIMING: 52500 CPU: 496.212, 0.00932996/step Wall: 496.212, 0.00932996/step, 0.123104 hours remaining, 3817.207031 MB of memory in use. ENERGY: 52500 1890.0190 10383.1890 6910.4904 91.6152 -81697.7898 596.3050 0.0000 0.0000 24379.4609 -37446.7101 309.8174 -61826.1710 -37262.3223 308.8167 92.6126 116.2229 347638.0036 0.5901 0.9555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 519.854 LDB: ============== END OF LOAD BALANCING =============== 519.855 LDB: =============== DONE WITH MIGRATION ================ 519.856 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 520.23 LDB: Largest compute 3172 load 0.041867 is 12.7% of average load 0.330048 LDB: Average compute 0.011247 is 3.4% of average load 0.330048 LDB: TIME 520.234 LOAD: AVG 0.330048 MAX 0.357152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 520.236 LOAD: AVG 0.330048 MAX 0.357152 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 520.241 LOAD: AVG 0.330048 MAX 0.347961 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 520.243 LDB: =============== DONE WITH MIGRATION ================ 520.245 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -180.072 265.24 99.4698 265.24 -426.398 119.752 99.4698 119.752 697.87 GPRESSURE: 53000 -42.4657 201.461 25.1687 258.386 -417.225 107.464 3.48435 24.6842 636.017 PRESSAVG: 53000 3.99217 -82.0784 30.427 -82.0784 -0.187914 -11.9383 30.427 -11.9383 -13.4458 GPRESSAVG: 53000 4.27003 -81.0663 30.4047 -81.442 -1.51987 -12.321 29.9325 -11.0427 -12.8678 TIMING: 53000 CPU: 500.891, 0.0093566/step Wall: 500.891, 0.0093566/step, 0.122156 hours remaining, 3817.207031 MB of memory in use. ENERGY: 53000 1954.5887 10423.7129 6909.6179 82.4869 -81593.3904 704.4431 0.0000 0.0000 24492.7382 -37025.8028 311.2569 -61518.5410 -36734.2245 308.9524 30.4666 58.7752 347832.7121 -3.2139 -3.3725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 169.616 -155.653 -64.9806 -155.653 -217.869 245.718 -64.9806 245.718 -213.608 GPRESSURE: 53500 325.695 172.85 2.0609 -10.061 -178.587 189.212 -250.332 317.42 -348.213 PRESSAVG: 53500 12.6758 -17.5396 31.2095 -17.5396 -7.62294 -37.7662 31.2095 -37.7662 7.41701 GPRESSAVG: 53500 12.0585 -18.7282 29.5591 -17.2129 -8.18227 -36.6145 29.4036 -38.1609 8.52948 TIMING: 53500 CPU: 505.553, 0.00932399/step Wall: 505.553, 0.00932399/step, 0.120435 hours remaining, 3817.207031 MB of memory in use. ENERGY: 53500 1925.1012 10473.7726 6919.7947 92.0755 -81365.3022 553.5325 0.0000 0.0000 24249.7465 -37151.2791 308.1689 -61401.0257 -36903.2832 309.9217 -87.2870 -67.0353 348613.0766 4.1566 4.1352 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 -51.0096 -107.611 266.72 -107.611 -427.681 -36.5813 266.72 -36.5813 29.6739 GPRESSURE: 54000 -90.2227 -170.591 192.949 15.9898 -368.23 73.1811 153.539 -140.142 -12.5545 PRESSAVG: 54000 7.57154 -42.0128 60.3924 -42.0128 -1.51397 10.9573 60.3924 10.9573 -16.4952 GPRESSAVG: 54000 5.95109 -39.1875 60.7789 -42.9532 -2.96885 13.3914 61.8873 10.6429 -13.4023 TIMING: 54000 CPU: 510.225, 0.00934537/step Wall: 510.225, 0.00934538/step, 0.119413 hours remaining, 3817.207031 MB of memory in use. ENERGY: 54000 1924.9601 10494.2087 6934.2280 99.8075 -81570.3145 666.5527 0.0000 0.0000 24458.8881 -36991.6694 310.8267 -61450.5575 -36759.7212 310.7175 -149.6721 -157.0024 349043.0707 -3.4792 -3.4734 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 77.0815 -45.6895 74.1127 -45.6895 -534.567 -378.378 74.1127 -378.378 29.5861 GPRESSURE: 54500 4.19911 68.6773 128.014 155.461 -417.673 -181.685 24.6126 -408.925 43.1398 PRESSAVG: 54500 -6.32642 0.0774597 22.2989 0.0774596 14.5503 15.7153 22.2989 15.7153 -8.78434 GPRESSAVG: 54500 -6.19089 1.48509 22.7044 0.347998 13.6128 16.9194 23.2185 15.9481 -10.3486 TIMING: 54500 CPU: 514.886, 0.00932056/step Wall: 514.886, 0.00932055/step, 0.117801 hours remaining, 3817.207031 MB of memory in use. ENERGY: 54500 1919.8376 10503.8363 6848.0582 85.4989 -81454.0640 377.1927 0.0000 0.0000 24373.0804 -37346.5598 309.7363 -61719.6402 -37187.5883 310.2456 -142.6331 -123.4446 348801.5289 -0.1868 -0.9755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 534.816 LDB: ============== END OF LOAD BALANCING =============== 534.817 LDB: =============== DONE WITH MIGRATION ================ 534.818 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 535.191 LDB: Largest compute 652 load 0.042995 is 13.0% of average load 0.330363 LDB: Average compute 0.011235 is 3.4% of average load 0.330363 LDB: TIME 535.194 LOAD: AVG 0.330363 MAX 0.354999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 535.196 LOAD: AVG 0.330363 MAX 0.354999 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 535.198 LOAD: AVG 0.330363 MAX 0.347761 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 535.201 LDB: =============== DONE WITH MIGRATION ================ 535.203 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 98.3781 -120.94 242.12 -120.94 -421.648 -203.329 242.12 -203.329 -162.318 GPRESSURE: 55000 129.977 -56.772 120.897 -25.9685 -360.533 -110.949 272.113 -169.594 -120.188 PRESSAVG: 55000 -5.59173 -35.6318 36.3177 -35.6318 -7.63902 -1.32953 36.3177 -1.32953 1.36103 GPRESSAVG: 55000 -5.72138 -36.7202 35.9876 -33.7503 -6.42992 -1.96155 36.4153 -0.772838 -0.136784 TIMING: 55000 CPU: 519.572, 0.00937254/step Wall: 519.572, 0.00937254/step, 0.117157 hours remaining, 3817.207031 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 1903.3003 10322.7638 6893.9568 98.6806 -81450.9133 513.5293 0.0000 0.0000 24481.1457 -37237.5369 311.1096 -61718.6825 -36904.6156 308.0307 -161.8627 -116.9147 349221.8198 -3.9566 -4.0960 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 -240.041 -64.4764 -382.069 -64.4764 -332.949 -124.47 -382.069 -124.47 -1006.22 GPRESSURE: 55500 -216.774 -181.828 -226.158 -46.6915 -385.069 -171.542 -266.431 -63.5368 -901.412 PRESSAVG: 55500 2.13415 -47.5976 31.9554 -47.5976 -5.1872 31.6185 31.9554 31.6185 5.67659 GPRESSAVG: 55500 2.66674 -48.0768 31.2913 -47.8794 -4.56738 33.2113 32.8663 32.452 5.49492 TIMING: 55500 CPU: 524.273, 0.0094022/step Wall: 524.273, 0.0094022/step, 0.116222 hours remaining, 3817.207031 MB of memory in use. ENERGY: 55500 1974.4426 10524.8021 6933.3190 97.6226 -81279.8725 426.3487 0.0000 0.0000 24098.1873 -37225.1504 306.2429 -61323.3376 -37178.1899 310.1467 -526.4042 -501.0848 350120.6968 0.8745 1.1981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 -588.107 42.0558 -250.621 42.0558 -408.515 76.4556 -250.621 76.4556 -267.145 GPRESSURE: 56000 -589.717 -36.9783 -309.804 -144.777 -451.697 83.8757 -338.848 -97.9292 -248.964 PRESSAVG: 56000 -0.420398 -43.7691 15.1882 -43.7691 0.317238 -5.71779 15.1882 -5.71779 -4.77073 GPRESSAVG: 56000 -0.0394447 -43.812 14.3869 -44.135 1.32769 -4.51734 14.4177 -9.57852 -4.28347 TIMING: 56000 CPU: 528.959, 0.00937285/step Wall: 528.959, 0.00937285/step, 0.114557 hours remaining, 3817.207031 MB of memory in use. ENERGY: 56000 1918.4122 10429.2508 6892.1238 82.2750 -81571.8683 600.9226 0.0000 0.0000 24441.4455 -37207.4383 310.6051 -61648.8839 -37063.0357 310.3884 -421.2555 -430.1262 349057.4212 -1.6246 -0.9984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 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 LDB: ============= START OF LOAD BALANCING ============== 549.833 LDB: ============== END OF LOAD BALANCING =============== 549.833 LDB: =============== DONE WITH MIGRATION ================ 549.834 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 550.211 LDB: Largest compute 652 load 0.042074 is 12.7% of average load 0.330409 LDB: Average compute 0.011258 is 3.4% of average load 0.330409 LDB: TIME 550.214 LOAD: AVG 0.330409 MAX 0.360292 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 550.216 LOAD: AVG 0.330409 MAX 0.360292 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 550.22 LOAD: AVG 0.330409 MAX 0.348314 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 550.222 LDB: =============== DONE WITH MIGRATION ================ 550.225 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 -562.535 -217.971 -225.989 -217.971 -733.953 77.7084 -225.989 77.7084 -657.865 GPRESSURE: 56500 -502.498 -137.555 -369.712 -196.832 -771.147 73.6176 -260.244 -21.0405 -670.524 PRESSAVG: 56500 5.44133 -12.9637 -70.264 -12.9637 5.42779 19.5098 -70.264 19.5098 2.64963 GPRESSAVG: 56500 5.58768 -13.46 -70.9669 -13.4775 4.88118 20.3037 -70.0605 17.3227 3.51083 TIMING: 56500 CPU: 533.659, 0.00939895/step Wall: 533.659, 0.00939895/step, 0.113571 hours remaining, 3817.207031 MB of memory in use. ENERGY: 56500 1921.3753 10349.3459 6918.2945 94.3152 -81531.8007 409.9482 0.0000 0.0000 24431.8313 -37406.6903 310.4829 -61838.5216 -37270.8800 310.6168 -651.4512 -648.0562 349371.2516 4.5062 4.6599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 312.584 72.0871 14.8139 72.0871 -24.6541 24.8395 14.8139 24.8395 -245.844 GPRESSURE: 57000 275.222 -104.127 -40.5839 -33.9313 -56.3853 21.0587 31.5602 221.291 -132.593 PRESSAVG: 57000 11.8849 -2.79251 -92.9994 -2.79251 -5.91433 -32.7826 -92.9994 -32.7826 -5.43996 GPRESSAVG: 57000 10.6903 -2.58397 -93.1438 -1.79383 -7.17541 -34.6816 -92.3774 -34.4334 -4.5791 TIMING: 57000 CPU: 538.315, 0.00931293/step Wall: 538.315, 0.00931293/step, 0.111238 hours remaining, 3817.207031 MB of memory in use. ENERGY: 57000 1902.1977 10582.7168 6938.2242 85.7846 -81388.3435 550.0657 0.0000 0.0000 24623.5233 -36705.8311 312.9189 -61329.3545 -36359.4797 309.6739 14.0285 28.7478 350259.5598 0.1769 -0.3547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 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 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 -94.9605 300.85 -12.638 300.85 261.301 333.59 -12.638 333.59 131.199 GPRESSURE: 57500 -82.7344 269.45 73.6161 201.472 294.888 275.775 -199.286 268.743 135.533 PRESSAVG: 57500 -12.9833 48.3019 -28.0269 48.3019 3.12095 38.7307 -28.0269 38.7307 3.97096 GPRESSAVG: 57500 -12.4684 47.7838 -26.959 45.6314 2.78628 38.9426 -28.9452 38.529 5.54037 TIMING: 57500 CPU: 543.021, 0.00941203/step Wall: 543.021, 0.00941204/step, 0.111114 hours remaining, 3817.207031 MB of memory in use. ENERGY: 57500 1920.0534 10443.5711 6901.0880 102.7275 -81249.5922 613.1256 0.0000 0.0000 24404.0927 -36864.9339 310.1304 -61269.0266 -36739.5793 311.8710 99.1801 115.8956 349941.1321 -1.9638 -1.3806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 564.82 LDB: ============== END OF LOAD BALANCING =============== 564.82 LDB: =============== DONE WITH MIGRATION ================ 564.821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 565.196 LDB: Largest compute 850 load 0.040495 is 12.3% of average load 0.330219 LDB: Average compute 0.011241 is 3.4% of average load 0.330219 LDB: TIME 565.199 LOAD: AVG 0.330219 MAX 0.356125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 565.201 LOAD: AVG 0.330219 MAX 0.356125 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 565.206 LOAD: AVG 0.330219 MAX 0.348141 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 565.208 LDB: =============== DONE WITH MIGRATION ================ 565.21 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 -104.215 -150.433 -64.2994 -150.433 650.791 -399.18 -64.2994 -399.18 188.369 GPRESSURE: 58000 -122.803 -48.9147 -247.1 -100.903 623.145 -319.408 -13.7848 -690.053 283.499 PRESSAVG: 58000 -7.09711 -10.5645 -42.0022 -10.5645 -14.5426 -78.3647 -42.0022 -78.3647 0.0566518 GPRESSAVG: 58000 -7.58925 -11.9835 -43.2054 -9.36075 -14.0556 -76.8532 -41.7609 -77.6944 -1.23385 TIMING: 58000 CPU: 547.709, 0.00937524/step Wall: 547.709, 0.00937524/step, 0.109378 hours remaining, 3817.207031 MB of memory in use. ENERGY: 58000 1900.7636 10487.4467 6918.5116 83.6266 -81122.8783 460.6086 0.0000 0.0000 24243.0271 -37028.8940 308.0835 -61271.9211 -36913.0851 310.4235 244.9817 261.2802 348868.8035 -7.1943 -7.6262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -160.387 -270.585 -212.208 -270.585 -124.263 -194.581 -212.208 -194.581 609.397 GPRESSURE: 58500 -94.2652 -295.909 -183.514 -228.171 -90.0476 -239.13 -91.0863 -123.113 566.062 PRESSAVG: 58500 8.20651 -7.06879 -61.7941 -7.06879 -14.262 -129.622 -61.7941 -129.622 6.45204 GPRESSAVG: 58500 8.17487 -5.82863 -62.5842 -7.44185 -11.0112 -127.94 -60.9874 -129.561 5.85338 TIMING: 58500 CPU: 552.354, 0.0092897/step Wall: 552.354, 0.0092897/step, 0.10709 hours remaining, 3817.207031 MB of memory in use. ENERGY: 58500 1934.6200 10474.4744 6867.3353 92.6304 -81282.2600 469.3010 0.0000 0.0000 24293.1139 -37150.7851 308.7201 -61443.8990 -37020.8003 309.8999 108.2490 127.2496 349942.4628 0.1322 1.0057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 144.059 -243.652 203.938 -243.652 61.7381 171.862 203.938 171.862 397.519 GPRESSURE: 59000 214.416 -166.706 378.079 -317.991 142.154 261.208 93.8099 -38.9897 302.22 PRESSAVG: 59000 -0.984341 -3.85787 -32.4994 -3.85787 -11.0454 12.2848 -32.4994 12.2848 -1.20195 GPRESSAVG: 59000 -3.41208 -4.54444 -32.7151 -4.5614 -10.1362 14.9076 -32.448 11.0972 -1.81473 TIMING: 59000 CPU: 557.047, 0.00938685/step Wall: 557.047, 0.00938685/step, 0.106906 hours remaining, 3817.207031 MB of memory in use. ENERGY: 59000 1932.8840 10425.8354 6864.2307 82.3434 -81433.6884 580.1409 0.0000 0.0000 24243.8879 -37304.3661 308.0945 -61548.2540 -37268.3290 310.2845 201.1053 219.5969 349408.0914 -4.4106 -5.1210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 579.766 LDB: ============== END OF LOAD BALANCING =============== 579.766 LDB: =============== DONE WITH MIGRATION ================ 579.767 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 580.136 LDB: Largest compute 894 load 0.041909 is 12.7% of average load 0.330158 LDB: Average compute 0.011233 is 3.4% of average load 0.330158 LDB: TIME 580.138 LOAD: AVG 0.330158 MAX 0.354659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 580.141 LOAD: AVG 0.330158 MAX 0.354659 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 580.143 LOAD: AVG 0.330158 MAX 0.348017 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 580.146 LDB: =============== DONE WITH MIGRATION ================ 580.148 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 532.321 -61.5125 75.456 -61.5125 451.988 -147.726 75.456 -147.726 1265.53 GPRESSURE: 59500 706.012 -26.1012 56.9866 -31.3176 317.477 -57.5197 -70.7592 -175.918 1284.65 PRESSAVG: 59500 -10.9136 -35.4658 13.5891 -35.4658 13.2126 -75.7675 13.5891 -75.7675 5.47866 GPRESSAVG: 59500 -9.06985 -35.1514 15.5957 -33.4044 11.4198 -73.4826 13.3 -76.569 3.93961 TIMING: 59500 CPU: 561.724, 0.00935413/step Wall: 561.724, 0.00935413/step, 0.105234 hours remaining, 3817.207031 MB of memory in use. ENERGY: 59500 1865.4755 10410.2841 6856.8760 88.8147 -81822.3332 929.8318 0.0000 0.0000 24553.9812 -37117.0698 312.0352 -61671.0510 -36914.6528 308.9570 749.9459 769.3805 349278.4396 2.5926 2.0965 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 -262.466 155.578 276.861 155.578 -200.657 -202.632 276.861 -202.632 565.091 GPRESSURE: 60000 -139.957 -91.2891 323.076 262.163 -87.0384 -235.475 10.0943 -358.836 397.712 PRESSAVG: 60000 -14.236 -68.8902 -13.0925 -68.8902 3.94941 -52.9609 -13.0925 -52.9609 -7.19717 GPRESSAVG: 60000 -15.2928 -69.0863 -13.9794 -68.3537 4.48917 -52.3169 -11.5205 -52.6893 -6.15934 TIMING: 60000 CPU: 566.4, 0.00935193/step Wall: 566.4, 0.00935193/step, 0.10391 hours remaining, 3817.207031 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 1982.1303 10527.7942 6874.5595 80.3331 -81413.9041 520.4754 0.0000 0.0000 24354.0939 -37074.5178 309.4950 -61428.6117 -36898.8151 310.3636 33.9893 56.9054 348319.1211 -5.8279 -5.6543 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 85.2359 83.7635 199.013 83.7635 643.133 217.414 199.013 217.414 324.151 GPRESSURE: 60500 72.8848 76.8535 279.128 95.2998 742.791 228.563 47.1848 155.474 319.527 PRESSAVG: 60500 7.20943 -38.3644 -20.5646 -38.3644 -4.75954 -40.6153 -20.5646 -40.6153 -10.0305 GPRESSAVG: 60500 6.98466 -38.5019 -19.5965 -39.126 -4.29423 -41.6492 -19.7526 -40.8271 -10.0718 TIMING: 60500 CPU: 571.076, 0.00935244/step Wall: 571.076, 0.00935244/step, 0.102617 hours remaining, 3817.207031 MB of memory in use. ENERGY: 60500 1953.0591 10547.9718 6936.0304 103.2866 -81533.9461 701.8809 0.0000 0.0000 24525.1065 -36766.6107 311.6682 -61291.7172 -36568.4419 310.5401 350.8400 378.4008 348461.7741 -2.5269 -2.4605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 594.736 LDB: ============== END OF LOAD BALANCING =============== 594.737 LDB: =============== DONE WITH MIGRATION ================ 594.738 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 595.114 LDB: Largest compute 894 load 0.041469 is 12.5% of average load 0.331018 LDB: Average compute 0.011270 is 3.4% of average load 0.331018 LDB: TIME 595.117 LOAD: AVG 0.331018 MAX 0.364337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 595.12 LOAD: AVG 0.331018 MAX 0.364337 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 595.123 LOAD: AVG 0.331018 MAX 0.349002 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 595.126 LDB: =============== DONE WITH MIGRATION ================ 595.128 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 -145.807 77.8055 -176.428 77.8055 -185.833 3.08539 -176.428 3.08539 152.11 GPRESSURE: 61000 -33.649 27.0082 -202.121 63.7749 -278.914 -1.18387 -270.964 -189.622 149.693 PRESSAVG: 61000 -1.84466 -38.4603 -37.41 -38.4603 16.9324 -44.9334 -37.41 -44.9334 7.24411 GPRESSAVG: 61000 -1.10956 -35.8574 -38.2648 -38.0339 16.8399 -44.1431 -38.0775 -45.7904 6.11007 TIMING: 61000 CPU: 575.775, 0.0093964/step Wall: 575.775, 0.0093964/step, 0.101794 hours remaining, 3817.207031 MB of memory in use. ENERGY: 61000 1900.0173 10489.1117 6865.2515 89.8671 -81484.8862 587.1655 0.0000 0.0000 24431.0914 -37122.3818 310.4735 -61553.4732 -36969.2950 312.3029 -59.8434 -54.2899 347935.9609 7.4439 7.2801 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 81.8904 152.28 42.3122 152.28 226.328 -344.368 42.3122 -344.368 197.698 GPRESSURE: 61500 -0.287186 44.1775 -36.8011 -45.2724 226.762 -237.798 132.998 -217.211 281.618 PRESSAVG: 61500 9.86469 -58.1639 15.0076 -58.1639 6.91998 -39.9314 15.0076 -39.9314 7.75066 GPRESSAVG: 61500 10.4972 -60.0672 12.6646 -58.5182 6.4786 -37.3544 16.4404 -37.6268 7.26672 TIMING: 61500 CPU: 580.457, 0.00936388/step Wall: 580.457, 0.00936388/step, 0.100141 hours remaining, 3817.207031 MB of memory in use. ENERGY: 61500 1932.6719 10484.8035 6920.8589 85.1610 -81594.8623 526.1239 0.0000 0.0000 24358.4823 -37286.7608 309.5508 -61645.2431 -37184.1239 309.9988 168.6389 169.3641 347892.0191 8.1784 8.0808 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 -110.337 -246.632 487.166 -246.632 215.652 374.384 487.166 374.384 -425.607 GPRESSURE: 62000 -61.9396 -190.432 522.328 51.1365 102.727 321.706 424.523 356.143 -283.895 PRESSAVG: 62000 -7.84572 -4.90107 13.8394 -4.90107 -2.18716 -53.8463 13.8394 -53.8463 -4.19435 GPRESSAVG: 62000 -5.52543 -5.10361 13.9331 -3.474 -1.5252 -54.1828 16.9595 -53.2793 -3.39307 TIMING: 62000 CPU: 585.145, 0.00937641/step Wall: 585.145, 0.00937641/step, 0.0989732 hours remaining, 3817.207031 MB of memory in use. ENERGY: 62000 1925.1421 10440.5916 6874.3455 88.5326 -81638.6229 651.1416 0.0000 0.0000 24408.4882 -37250.3813 310.1862 -61658.8696 -37170.7107 310.9174 -106.7639 -81.0356 349128.2161 -4.7424 -3.4812 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 305.589 -214.176 261.073 -214.176 -677.999 58.7397 261.073 58.7397 -912.08 GPRESSURE: 62500 218.774 -210.152 205.705 -89.0742 -502.165 -117.657 388.412 271.506 -856.388 PRESSAVG: 62500 3.8282 -9.08889 35.1758 -9.08889 3.26034 -32.0676 35.1758 -32.0676 5.89065 GPRESSAVG: 62500 3.35717 -9.40673 34.4129 -9.85657 3.31633 -32.8116 37.9522 -31.6513 4.9561 TIMING: 62500 CPU: 589.847, 0.00940364/step Wall: 589.847, 0.00940364/step, 0.0979546 hours remaining, 3817.207031 MB of memory in use. ENERGY: 62500 1901.0371 10284.9213 6947.3085 95.6302 -81259.0650 495.1629 0.0000 0.0000 24555.4700 -36979.5349 312.0541 -61535.0049 -36674.2215 309.7976 -428.1632 -379.9261 349919.7762 4.3264 3.8765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 609.776 LDB: ============== END OF LOAD BALANCING =============== 609.776 LDB: =============== DONE WITH MIGRATION ================ 609.777 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 610.149 LDB: Largest compute 1448 load 0.041219 is 12.5% of average load 0.330451 LDB: Average compute 0.011227 is 3.4% of average load 0.330451 LDB: TIME 610.153 LOAD: AVG 0.330451 MAX 0.3548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 610.155 LOAD: AVG 0.330451 MAX 0.3548 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 610.158 LOAD: AVG 0.330451 MAX 0.348288 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 610.16 LDB: =============== DONE WITH MIGRATION ================ 610.162 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 306.763 -78.1033 -82.2635 -78.1033 -391.425 72.9333 -82.2635 72.9333 293.624 GPRESSURE: 63000 271.358 -251.805 -133.645 6.8372 -320.39 -64.863 -92.7427 187.232 299.339 PRESSAVG: 63000 12.9719 -32.2445 -52.2815 -32.2445 19.8507 -60.5958 -52.2815 -60.5958 -3.79078 GPRESSAVG: 63000 12.5937 -31.9482 -53.9351 -31.9457 20.6548 -60.925 -51.2291 -63.0627 -4.80445 TIMING: 63000 CPU: 594.566, 0.00943774/step Wall: 594.566, 0.00943774/step, 0.096999 hours remaining, 3817.207031 MB of memory in use. ENERGY: 63000 1891.8001 10457.8771 6816.2492 92.2243 -81253.8741 579.0274 0.0000 0.0000 24279.6020 -37137.0940 308.5483 -61416.6960 -37006.8676 310.6058 69.6540 83.4355 349952.4645 9.6773 9.4813 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 198.715 53.0519 -146.012 53.0519 85.4597 19.807 -146.012 19.807 194.84 GPRESSURE: 63500 243.458 109.246 66.9214 285.554 72.1371 -44.522 18.9621 -152.611 179.218 PRESSAVG: 63500 -2.00764 26.1715 -52.7193 26.1715 0.868794 -34.8557 -52.7193 -34.8557 -8.71244 GPRESSAVG: 63500 -2.06709 25.819 -51.3944 25.195 0.786691 -36.1012 -53.7063 -36.0621 -8.66035 TIMING: 63500 CPU: 599.24, 0.00934957/step Wall: 599.24, 0.00934957/step, 0.0947942 hours remaining, 3817.207031 MB of memory in use. ENERGY: 63500 1879.9504 10391.2311 6944.1926 90.1830 -81187.1103 584.8346 0.0000 0.0000 24391.7245 -36904.9943 309.9732 -61296.7188 -36709.1478 309.7723 159.6715 164.9379 349496.4638 -3.2838 -3.3136 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 437.761 178.119 1.4339 178.119 -112.238 267.773 1.4339 267.773 564.322 GPRESSURE: 64000 486.372 256.013 -23.8175 140.488 65.0423 414.346 -98.9971 188.415 459.324 PRESSAVG: 64000 11.7405 6.74631 -27.824 6.74631 13.7034 -9.17512 -27.824 -9.17512 -4.07344 GPRESSAVG: 64000 10.9687 7.18782 -26.8578 6.13929 12.9798 -10.0194 -27.7361 -9.21113 -3.51796 TIMING: 64000 CPU: 603.953, 0.00942507/step Wall: 603.953, 0.00942507/step, 0.0942507 hours remaining, 3817.207031 MB of memory in use. ENERGY: 64000 1903.3696 10444.1341 6885.1846 81.3472 -81151.9958 505.9676 0.0000 0.0000 24450.1659 -36881.8269 310.7159 -61331.9928 -36741.3955 310.0342 296.6151 336.9128 349120.6455 7.1235 6.8102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 624.813 LDB: ============== END OF LOAD BALANCING =============== 624.814 LDB: =============== DONE WITH MIGRATION ================ 624.815 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 625.188 LDB: Largest compute 3164 load 0.040851 is 12.3% of average load 0.331141 LDB: Average compute 0.011261 is 3.4% of average load 0.331141 LDB: TIME 625.191 LOAD: AVG 0.331141 MAX 0.355437 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 625.193 LOAD: AVG 0.331141 MAX 0.355437 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 625.194 LOAD: AVG 0.331141 MAX 0.349085 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 625.197 LDB: =============== DONE WITH MIGRATION ================ 625.199 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 63.4462 37.038 120.923 37.038 432.045 -35.2605 120.923 -35.2605 644.396 GPRESSURE: 64500 72.9059 -105.159 165.241 180.456 441.201 94.5029 83.4586 8.97751 559.516 PRESSAVG: 64500 -7.61215 -44.7154 -19.0701 -44.7154 3.71913 4.09013 -19.0701 4.09013 3.78445 GPRESSAVG: 64500 -9.08839 -45.1663 -19.7585 -45.5024 4.09354 4.64912 -17.1618 3.55574 4.42661 TIMING: 64500 CPU: 608.613, 0.00931954/step Wall: 608.613, 0.00931954/step, 0.091901 hours remaining, 3817.207031 MB of memory in use. ENERGY: 64500 1850.2436 10414.3209 6876.8645 99.9638 -81279.4834 593.0445 0.0000 0.0000 24580.7396 -36864.3065 312.3752 -61445.0461 -36703.3072 310.8453 379.9624 357.8744 350411.6315 -0.0362 -0.1894 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 308.468 -303.724 -467.316 -303.724 155.527 -69.3201 -467.316 -69.3201 464.165 GPRESSURE: 65000 313.204 -293.852 -415.623 -211.594 202.074 -77.0138 -223.256 117.881 375.311 PRESSAVG: 65000 3.75303 -41.7063 -56.7972 -41.7063 1.33744 0.190145 -56.7972 0.190145 3.63758 GPRESSAVG: 65000 3.26469 -40.1792 -57.3889 -41.6177 0.488955 0.279261 -56.7107 -2.49621 3.29968 TIMING: 65000 CPU: 613.256, 0.00928727/step Wall: 613.256, 0.00928727/step, 0.0902929 hours remaining, 3817.207031 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 1847.4285 10443.4717 6924.3897 93.9201 -81164.5047 544.1861 0.0000 0.0000 24317.1263 -36993.9824 309.0252 -61311.1086 -36908.2441 310.5481 309.3866 296.8630 350083.0743 2.9093 2.3511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 403.084 -293.973 -356.783 -293.973 606.63 -208.07 -356.783 -208.07 430.334 GPRESSURE: 65500 433.827 -106.901 -349.872 -187.421 613.595 -86.3206 -315.566 -246.786 407.649 PRESSAVG: 65500 -2.18822 5.38778 -71.7017 5.38778 -7.34815 -45.6198 -71.7017 -45.6198 -7.37175 GPRESSAVG: 65500 -1.19762 6.74421 -70.4391 6.55016 -7.48446 -43.8863 -71.3891 -47.4346 -7.37672 TIMING: 65500 CPU: 617.923, 0.00933401/step Wall: 617.923, 0.00933401/step, 0.089451 hours remaining, 3817.207031 MB of memory in use. ENERGY: 65500 1940.9371 10419.0829 6942.3326 91.4337 -81390.3531 749.3348 0.0000 0.0000 24338.8398 -36908.3923 309.3011 -61247.2321 -36782.8783 310.8986 480.0163 485.0235 349101.6395 -5.6360 -5.3529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 639.719 LDB: ============== END OF LOAD BALANCING =============== 639.719 LDB: =============== DONE WITH MIGRATION ================ 639.721 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 640.094 LDB: Largest compute 458 load 0.043106 is 13.0% of average load 0.330789 LDB: Average compute 0.011241 is 3.4% of average load 0.330789 LDB: TIME 640.097 LOAD: AVG 0.330789 MAX 0.361627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 640.099 LOAD: AVG 0.330789 MAX 0.361627 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 640.101 LOAD: AVG 0.330789 MAX 0.348427 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 640.104 LDB: =============== DONE WITH MIGRATION ================ 640.105 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 -473.165 -72.8994 37.5376 -72.8994 -183.036 -55.1858 37.5376 -55.1858 -855.012 GPRESSURE: 66000 -486.094 -176.187 90.9538 103.755 -14.2038 -69.7053 205.53 -252.97 -1024.04 PRESSAVG: 66000 0.596346 34.1543 -111.918 34.1543 21.2861 -52.6171 -111.918 -52.6171 14.4172 GPRESSAVG: 66000 -0.742744 33.7733 -113.383 31.7054 19.1374 -52.5127 -111.171 -51.8056 16.8833 TIMING: 66000 CPU: 622.587, 0.00932793/step Wall: 622.587, 0.00932793/step, 0.0880971 hours remaining, 3817.207031 MB of memory in use. ENERGY: 66000 1886.6602 10470.0639 6890.2918 97.3199 -81116.3128 420.0849 0.0000 0.0000 24351.2368 -37000.6554 309.4587 -61351.8921 -36848.4646 310.7095 -503.7379 -508.1142 350636.6084 12.0999 11.7593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 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 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 345.754 -294.611 217.02 -294.611 247.665 -67.2191 217.02 -67.2191 276.591 GPRESSURE: 66500 379.284 -106.587 222.573 -330.173 403.547 -4.75737 253.561 -209.084 240.774 PRESSAVG: 66500 6.55038 -37.5152 -40.8376 -37.5152 2.31093 -23.173 -40.8376 -23.173 1.23664 GPRESSAVG: 66500 6.49236 -35.5156 -41.3618 -38.832 4.13851 -24.1972 -40.8091 -22.9723 1.50953 TIMING: 66500 CPU: 627.281, 0.0093877/step Wall: 627.281, 0.0093877/step, 0.0873577 hours remaining, 3817.207031 MB of memory in use. ENERGY: 66500 1838.9040 10367.7004 6946.9007 106.4945 -81033.2689 475.6163 0.0000 0.0000 24646.4494 -36651.2035 313.2103 -61297.6529 -36308.9478 309.3685 290.0035 341.2014 349938.1267 3.3660 4.0468 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 227.872 96.9721 -211.296 96.9721 -149.768 -123.862 -211.296 -123.862 634.651 GPRESSURE: 67000 211.803 35.6617 -226.994 51.5083 -85.7883 -49.6873 -158.913 -220.716 636.088 PRESSAVG: 67000 14.7789 -44.8535 -34.4104 -44.8535 -13.6015 60.7287 -34.4104 60.7287 -2.59705 GPRESSAVG: 67000 16.4793 -46.8523 -34.6616 -45.2293 -12.7037 59.1503 -35.9608 59.9396 -2.65705 TIMING: 67000 CPU: 631.933, 0.00930333/step Wall: 631.933, 0.00930333/step, 0.0852805 hours remaining, 3817.207031 MB of memory in use. ENERGY: 67000 1893.2961 10271.7348 6938.3530 92.9635 -81385.5829 749.3598 0.0000 0.0000 24436.3467 -37003.5291 310.5403 -61439.8758 -36843.6212 311.5987 237.5850 254.0342 349168.0285 -0.4732 0.3728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 654.632 LDB: ============== END OF LOAD BALANCING =============== 654.633 LDB: =============== DONE WITH MIGRATION ================ 654.634 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 655.008 LDB: Largest compute 666 load 0.043662 is 13.2% of average load 0.330239 LDB: Average compute 0.011220 is 3.4% of average load 0.330239 LDB: TIME 655.01 LOAD: AVG 0.330239 MAX 0.356791 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 655.013 LOAD: AVG 0.330239 MAX 0.356791 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 655.016 LOAD: AVG 0.330239 MAX 0.347975 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 655.018 LDB: =============== DONE WITH MIGRATION ================ 655.021 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 413.474 115.725 -486.831 115.725 376.306 -260.819 -486.831 -260.819 464.484 GPRESSURE: 67500 309.489 198.253 -448.576 248.118 445.374 -190.729 -398.964 -323.267 514.73 PRESSAVG: 67500 -6.60245 -31.4334 -67.3313 -31.4334 -12.1845 -18.2201 -67.3313 -18.2201 -10.033 GPRESSAVG: 67500 -8.12302 -31.0006 -67.9524 -33.2899 -13.876 -18.9012 -66.8298 -17.7331 -10.3869 TIMING: 67500 CPU: 636.589, 0.00931341/step Wall: 636.589, 0.00931341/step, 0.0840794 hours remaining, 3817.207031 MB of memory in use. ENERGY: 67500 1852.6564 10416.8648 6944.4718 90.1556 -81695.3604 833.6997 0.0000 0.0000 24334.6827 -37222.8294 309.2483 -61557.5121 -37162.0154 310.4795 418.0880 423.1980 348261.7947 -9.6066 -10.7953 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 248.817 237.685 232.476 237.685 287.124 -160.177 232.476 -160.177 -664.581 GPRESSURE: 68000 350.588 255.484 190.768 129.467 197.265 -186.929 36.1752 55.5222 -613.442 PRESSAVG: 68000 3.84735 -26.2227 -45.1738 -26.2227 21.1212 -38.8543 -45.1738 -38.8543 1.1462 GPRESSAVG: 68000 2.20823 -26.6783 -44.2598 -25.2655 19.6043 -37.5649 -45.8713 -39.246 -0.618526 TIMING: 68000 CPU: 641.236, 0.00929375/step Wall: 641.236, 0.00929375/step, 0.0826111 hours remaining, 3817.207031 MB of memory in use. ENERGY: 68000 1871.9058 10447.2312 6938.9846 85.0520 -81426.0274 663.8867 0.0000 0.0000 24249.0744 -37169.8927 308.1604 -61418.9671 -37126.4088 309.4820 -42.8800 -21.8628 349493.5155 8.7049 7.0647 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 548.226 -44.5278 -481.002 -44.5278 50.6616 -80.6017 -481.002 -80.6017 338.663 GPRESSURE: 68500 498.585 62.1499 -456.7 -84.4518 62.084 -116.461 -519.762 -82.8241 442.701 PRESSAVG: 68500 -8.52987 -64.0077 -0.533495 -64.0077 -1.40354 13.2398 -0.533495 13.2398 -5.17798 GPRESSAVG: 68500 -8.18504 -61.8634 -0.550284 -61.9755 -0.348887 13.2219 -1.07613 12.8625 -5.34351 TIMING: 68500 CPU: 645.904, 0.0093359/step Wall: 645.904, 0.0093359/step, 0.0816891 hours remaining, 3817.207031 MB of memory in use. ENERGY: 68500 1892.0445 10396.7640 6964.9400 103.3820 -81264.5022 473.4807 0.0000 0.0000 24433.2709 -37000.6202 310.5012 -61433.8911 -36802.1423 310.7340 312.5170 334.4565 348565.9235 -5.0371 -4.6258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 669.539 LDB: ============== END OF LOAD BALANCING =============== 669.539 LDB: =============== DONE WITH MIGRATION ================ 669.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 669.908 LDB: Largest compute 666 load 0.042202 is 12.8% of average load 0.329615 LDB: Average compute 0.011221 is 3.4% of average load 0.329615 LDB: TIME 669.911 LOAD: AVG 0.329615 MAX 0.355368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 669.913 LOAD: AVG 0.329615 MAX 0.355368 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 669.914 LOAD: AVG 0.329615 MAX 0.347511 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 669.917 LDB: =============== DONE WITH MIGRATION ================ 669.919 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 -36.1106 50.5867 -27.7972 50.5867 714.809 -197.506 -27.7972 -197.506 -173.086 GPRESSURE: 69000 168.173 -39.2708 -50.1237 -50.5885 614.566 -267.425 -71.562 -205.165 -230.174 PRESSAVG: 69000 0.416421 2.69053 -12.1863 2.69053 -1.73914 -20.7155 -12.1863 -20.7155 5.46264 GPRESSAVG: 69000 1.03921 3.82862 -13.6313 4.04681 -2.00029 -18.2147 -13.0417 -22.8851 4.40012 TIMING: 69000 CPU: 650.568, 0.00932789/step Wall: 650.568, 0.00932789/step, 0.0803235 hours remaining, 3817.207031 MB of memory in use. ENERGY: 69000 1870.0819 10375.5257 6907.9814 77.0478 -81480.0322 657.5857 0.0000 0.0000 24406.6965 -37185.1131 310.1635 -61591.8096 -36890.3173 309.1470 168.5372 184.1883 350956.0860 1.3800 1.1463 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 -198.194 298.314 -231.345 298.314 232.083 385.399 -231.345 385.399 -211.078 GPRESSURE: 69500 -237.141 248.26 -204.137 299.746 348.61 388.32 -73.7969 312.233 -223.886 PRESSAVG: 69500 7.21914 2.69494 1.47281 2.69494 -5.13311 43.1695 1.47281 43.1695 -1.10598 GPRESSAVG: 69500 5.8188 3.50111 0.0900858 2.0496 -3.33983 44.6983 1.58214 43.3689 -0.772525 TIMING: 69500 CPU: 655.208, 0.00928031/step Wall: 655.208, 0.00928031/step, 0.0786248 hours remaining, 3817.207031 MB of memory in use. ENERGY: 69500 1892.6468 10447.7174 6909.3975 94.9782 -81253.1479 474.4045 0.0000 0.0000 24341.9414 -37092.0621 309.3406 -61434.0035 -36914.6372 309.6494 -59.0628 -37.4723 349498.8714 0.3267 0.5688 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 436.722 170.924 -148.042 170.924 412.038 300.2 -148.042 300.2 452.488 GPRESSURE: 70000 437.445 201.334 -97.3172 126.608 463.702 332.668 -172.167 92.8808 496.589 PRESSAVG: 70000 -2.25123 44.6023 -20.7669 44.6023 12.62 -38.7975 -20.7669 -38.7975 11.8266 GPRESSAVG: 70000 -2.5728 45.3201 -24.3483 44.1063 13.5095 -41.0465 -22.2211 -36.9396 10.5943 TIMING: 70000 CPU: 659.852, 0.00928806/step Wall: 659.852, 0.00928806/step, 0.0774005 hours remaining, 3817.207031 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 1885.1448 10445.4678 6909.5011 98.5225 -81514.8797 612.3093 0.0000 0.0000 24464.8412 -37099.0931 310.9024 -61563.9343 -36864.2620 309.0496 433.7497 465.9121 349567.3407 7.3985 7.1770 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 135.217 -239.832 -332.057 -239.832 10.5324 -259.557 -332.057 -259.557 147.38 GPRESSURE: 70500 274.256 -186.931 -0.104163 -264.992 -74.3125 -222.719 -289.767 -127.742 202.565 PRESSAVG: 70500 -11.6 42.6046 -2.11394 42.6046 2.0583 -10.6724 -2.11394 -10.6724 -3.68841 GPRESSAVG: 70500 -10.9045 44.7726 -3.47723 42.7804 2.18055 -10.2132 -2.84216 -10.6975 -3.41068 TIMING: 70500 CPU: 664.52, 0.00933431/step Wall: 664.52, 0.00933431/step, 0.0764895 hours remaining, 3817.207031 MB of memory in use. ENERGY: 70500 1906.0573 10450.4535 6908.4794 91.4445 -81417.5477 507.6170 0.0000 0.0000 24622.5735 -36930.9225 312.9069 -61553.4960 -36597.9754 308.9832 97.7099 134.1696 347893.6194 -4.4100 -4.0449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 684.45 LDB: ============== END OF LOAD BALANCING =============== 684.45 LDB: =============== DONE WITH MIGRATION ================ 684.452 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 684.826 LDB: Largest compute 238 load 0.042093 is 12.7% of average load 0.330288 LDB: Average compute 0.011271 is 3.4% of average load 0.330288 LDB: TIME 684.829 LOAD: AVG 0.330288 MAX 0.363554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 684.831 LOAD: AVG 0.330288 MAX 0.363554 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 684.834 LOAD: AVG 0.330288 MAX 0.348156 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 684.837 LDB: =============== DONE WITH MIGRATION ================ 684.84 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 -51.4397 162.819 46.1552 162.819 -135.933 277.652 46.1552 277.652 146.553 GPRESSURE: 71000 -38.3726 15.3014 -60.0327 178.918 -146.93 425.455 -149.471 268.796 174.668 PRESSAVG: 71000 6.50512 0.362092 -2.70442 0.362092 -1.71197 -31.6754 -2.70442 -31.6754 -9.40662 GPRESSAVG: 71000 4.22609 0.917847 -1.9082 -0.143824 -0.556254 -29.9783 -4.00044 -32.1642 -7.8826 TIMING: 71000 CPU: 669.209, 0.00937843/step Wall: 669.209, 0.00937843/step, 0.0755485 hours remaining, 3817.207031 MB of memory in use. ENERGY: 71000 1873.0912 10360.5584 6924.3729 86.1398 -81585.5925 639.5921 0.0000 0.0000 24225.7588 -37476.0792 307.8641 -61701.8380 -37374.3064 309.3683 -13.6064 -3.5447 348159.1488 -1.5378 -1.4043 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 -232.433 -189.05 -150.3 -189.05 -369.073 -333.278 -150.3 -333.278 -646.191 GPRESSURE: 71500 -287.241 -106.219 -188.559 -145.523 -217.065 -253.961 -130.783 -253.004 -654.312 PRESSAVG: 71500 -15.099 8.37046 -1.52439 8.37046 7.13935 -72.3879 -1.52439 -72.3879 -8.76253 GPRESSAVG: 71500 -15.5489 7.853 0.274307 8.16897 7.51878 -71.0994 -2.39299 -70.674 -8.3167 TIMING: 71500 CPU: 673.893, 0.00936829/step Wall: 673.893, 0.00936829/step, 0.0741657 hours remaining, 3817.207031 MB of memory in use. ENERGY: 71500 1897.6970 10399.8347 6918.4970 97.5848 -81439.4730 506.7012 0.0000 0.0000 24444.0215 -37175.1367 310.6378 -61619.1583 -37075.5874 310.3656 -415.8993 -386.2061 349460.4200 -5.5741 -5.4489 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 272.447 -335.574 48.5032 -335.574 -227.147 34.1526 48.5032 34.1526 367.915 GPRESSURE: 72000 282.337 -319.108 71.4429 -248.691 -236.68 -1.48116 290.982 -9.62252 448.72 PRESSAVG: 72000 23.4862 27.5888 -23.7424 27.5888 -2.45411 -54.1957 -23.7424 -54.1957 -13.8477 GPRESSAVG: 72000 24.8438 29.0303 -23.5319 27.7772 -3.02583 -54.1789 -21.918 -53.9442 -13.0309 TIMING: 72000 CPU: 678.564, 0.00934137/step Wall: 678.564, 0.00934137/step, 0.0726551 hours remaining, 3817.207031 MB of memory in use. ENERGY: 72000 1924.7674 10577.7103 6916.4337 92.5650 -81471.1087 561.4870 0.0000 0.0000 24299.2131 -37098.9322 308.7976 -61398.1453 -36999.2665 310.3843 137.7382 164.7924 349364.9588 2.3948 2.9290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 699.421 LDB: ============== END OF LOAD BALANCING =============== 699.422 LDB: =============== DONE WITH MIGRATION ================ 699.423 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 699.795 LDB: Largest compute 458 load 0.043343 is 13.1% of average load 0.330402 LDB: Average compute 0.011243 is 3.4% of average load 0.330402 LDB: TIME 699.798 LOAD: AVG 0.330402 MAX 0.36433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 699.8 LOAD: AVG 0.330402 MAX 0.36433 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 699.804 LOAD: AVG 0.330402 MAX 0.348143 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 699.806 LDB: =============== DONE WITH MIGRATION ================ 699.809 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 -577.847 81.523 488.329 81.523 -111.73 -207.771 488.329 -207.771 24.1014 GPRESSURE: 72500 -380.447 178.622 544.059 28.1599 -169.929 -148.107 366.333 63.1537 -102.87 PRESSAVG: 72500 5.57573 26.2164 17.7415 26.2164 -4.51816 27.0953 17.7415 27.0953 -5.66899 GPRESSAVG: 72500 4.51873 25.552 19.0522 24.2177 -4.7444 27.0625 15.2114 27.7806 -4.91028 TIMING: 72500 CPU: 683.249, 0.00937037/step Wall: 683.249, 0.00937037/step, 0.0715792 hours remaining, 3817.207031 MB of memory in use. ENERGY: 72500 1909.3212 10464.0256 6898.3715 89.9672 -81220.1072 452.9589 0.0000 0.0000 24410.2417 -36995.2211 310.2085 -61405.4628 -36842.8421 309.6446 -221.8253 -217.7486 350265.7660 -1.5371 -1.7120 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 -561.047 145.828 -20.5628 145.828 -900.392 97.2781 -20.5628 97.2781 171.155 GPRESSURE: 73000 -573.25 30.3072 119.945 236.77 -791.681 104.97 82.3224 -10.7891 126.785 PRESSAVG: 73000 11.3504 -19.5599 18.8555 -19.5599 7.44443 -71.9057 18.8555 -71.9057 -5.28918 GPRESSAVG: 73000 10.7961 -19.7396 16.7041 -19.5499 7.17639 -72.4201 20.782 -72.7977 -5.2411 TIMING: 73000 CPU: 687.912, 0.00932593/step Wall: 687.912, 0.00932593/step, 0.0699445 hours remaining, 3817.207031 MB of memory in use. ENERGY: 73000 1978.1093 10463.5121 6910.2245 86.0881 -81350.8419 394.3286 0.0000 0.0000 24314.4887 -37204.0907 308.9917 -61518.5794 -37028.8307 309.5632 -430.0944 -412.7152 348939.0151 4.5019 4.2438 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 641.068 -247.259 172.23 -247.259 919.569 -8.62039 172.23 -8.62039 799.097 GPRESSURE: 73500 666.588 -200.507 259.724 -128.359 974.407 80.5332 99.5906 41.5658 769.445 PRESSAVG: 73500 -6.66783 28.8339 14.7832 28.8339 -4.52533 -62.9713 14.7832 -62.9713 -5.15305 GPRESSAVG: 73500 -6.43249 28.4461 14.9025 30.3074 -3.04291 -64.2627 15.2873 -61.604 -6.57479 TIMING: 73500 CPU: 692.599, 0.00937485/step Wall: 692.599, 0.00937485/step, 0.0690093 hours remaining, 3817.207031 MB of memory in use. ENERGY: 73500 1922.1326 10498.8757 6898.1203 99.8288 -81383.7735 592.6680 0.0000 0.0000 24523.3599 -36848.7883 311.6460 -61372.1481 -36601.3649 310.5703 786.5782 803.4803 348748.1669 -5.4487 -5.3501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 714.39 LDB: ============== END OF LOAD BALANCING =============== 714.39 LDB: =============== DONE WITH MIGRATION ================ 714.392 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 714.765 LDB: Largest compute 238 load 0.040420 is 12.3% of average load 0.329262 LDB: Average compute 0.011209 is 3.4% of average load 0.329262 LDB: TIME 714.768 LOAD: AVG 0.329262 MAX 0.363702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3817.21 MB LDB: TIME 714.77 LOAD: AVG 0.329262 MAX 0.363702 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: TIME 714.774 LOAD: AVG 0.329262 MAX 0.347137 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3817.21 MB LDB: ============== END OF LOAD BALANCING =============== 714.776 LDB: =============== DONE WITH MIGRATION ================ 714.778 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74000 TO 310 KELVIN. PRESSURE: 74000 165.851 -144.38 -143.163 -144.38 -201.107 -275.746 -143.163 -275.746 -254.081 GPRESSURE: 74000 272.757 -356.629 -26.2897 -223.5 -244.518 -197.842 -203.638 -354.698 -246.603 PRESSAVG: 74000 7.38341 -29.7455 13.4568 -29.7455 -16.3521 -4.54622 13.4568 -4.54622 12.1991 GPRESSAVG: 74000 5.03958 -29.3496 14.295 -29.9647 -14.552 -3.31392 13.6724 -4.98354 12.1235 TIMING: 74000 CPU: 697.327, 0.00945556/step Wall: 697.327, 0.00945555/step, 0.0682901 hours remaining, 3823.207031 MB of memory in use. ENERGY: 74000 1927.3726 10517.6671 6946.1269 95.5050 -81350.2407 565.1881 0.0000 0.0000 24413.3750 -36885.0060 310.2483 -61298.3810 -36664.8314 312.3667 -96.4457 -72.7880 350118.0600 1.0768 0.8704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 -243.921 90.8138 290.59 90.8138 -711.162 -224.83 290.59 -224.83 325.018 GPRESSURE: 74500 -209.075 177.457 208.205 -45.2087 -586.803 -254.05 122.794 -302.338 233.697 PRESSAVG: 74500 10.2976 -25.561 18.4102 -25.561 -5.25003 -8.80604 18.4102 -8.80604 -21.6661 GPRESSAVG: 74500 10.6537 -24.3946 18.7669 -23.704 -5.23245 -7.63668 18.136 -8.88551 -22.7254 TIMING: 74500 CPU: 702.007, 0.00935935/step Wall: 702.007, 0.00935935/step, 0.0662954 hours remaining, 3823.207031 MB of memory in use. ENERGY: 74500 1866.2928 10430.4402 6906.7420 93.5826 -81137.2100 377.8951 0.0000 0.0000 24371.9317 -37090.3255 309.7217 -61462.2572 -36936.8089 311.4107 -210.0216 -187.3936 350299.0704 -5.5395 -5.7680 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 -86.9989 98.2851 -79.4494 98.2851 260.618 363.758 -79.4494 363.758 -726.816 GPRESSURE: 75000 -53.7182 32.3226 89.3458 17.5856 211.297 314.223 -56.4289 343.738 -699.736 PRESSAVG: 75000 4.29167 35.32 3.33986 35.32 7.3065 -35.7207 3.33986 -35.7207 8.78483 GPRESSAVG: 75000 4.02323 35.1742 4.07137 36.3368 7.36189 -38.1274 3.73376 -34.1088 8.7404 TIMING: 75000 CPU: 706.721, 0.00942884/step Wall: 706.721, 0.00942884/step, 0.0654781 hours remaining, 3823.207031 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 1962.9235 10475.0872 6867.6620 92.1189 -81298.8567 514.0446 0.0000 0.0000 24245.4550 -37141.5655 308.1144 -61387.0206 -37048.9781 309.9376 -184.3988 -180.7190 350064.4833 6.7943 6.7085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 729.476 LDB: ============== END OF LOAD BALANCING =============== 729.476 LDB: =============== DONE WITH MIGRATION ================ 729.477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 729.855 LDB: Largest compute 1620 load 0.040495 is 12.3% of average load 0.328944 LDB: Average compute 0.011210 is 3.4% of average load 0.328944 LDB: TIME 729.858 LOAD: AVG 0.328944 MAX 0.364336 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.21 MB LDB: TIME 729.86 LOAD: AVG 0.328944 MAX 0.364336 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: TIME 729.863 LOAD: AVG 0.328944 MAX 0.346698 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: ============== END OF LOAD BALANCING =============== 729.866 LDB: =============== DONE WITH MIGRATION ================ 729.868 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 337.645 -342.374 89.8891 -342.374 128.669 -118.426 89.8891 -118.426 267.055 GPRESSURE: 75500 259.627 -483.832 216.033 -208.857 231.3 -182.037 154.998 -138.662 385.503 PRESSAVG: 75500 0.775012 -66.9896 34.5661 -66.9896 1.10188 -47.4725 34.5661 -47.4725 8.14188 GPRESSAVG: 75500 1.98246 -67.4619 35.1693 -67.1769 1.48703 -47.7824 33.963 -46.6031 6.82609 TIMING: 75500 CPU: 711.444, 0.00944645/step Wall: 711.444, 0.00944645/step, 0.0642883 hours remaining, 3823.207031 MB of memory in use. ENERGY: 75500 1868.6019 10486.0488 6907.6947 86.4784 -81527.6856 669.8826 0.0000 0.0000 24488.3418 -37020.6374 311.2010 -61508.9791 -36877.0301 310.8718 244.4565 292.1434 349181.3778 3.3396 3.4319 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 264.358 324.482 -18.5554 324.482 -138.992 528.494 -18.5554 528.494 400.258 GPRESSURE: 76000 396.764 164.573 44.6438 157.017 -189.065 531.15 -23.3542 566.1 368.677 PRESSAVG: 76000 4.56307 14.6694 21.8364 14.6694 -12.3335 14.1596 21.8364 14.1596 -3.23455 GPRESSAVG: 76000 5.153 15.1171 19.4649 14.5861 -12.4173 13.4147 19.4954 13.4602 -3.98951 TIMING: 76000 CPU: 716.083, 0.00927713/step Wall: 716.083, 0.00927713/step, 0.0618475 hours remaining, 3823.207031 MB of memory in use. ENERGY: 76000 1956.3172 10423.6062 6872.9875 93.7591 -81552.5163 640.6343 0.0000 0.0000 24135.4994 -37429.7127 306.7171 -61565.2121 -37367.1709 310.4880 175.2079 192.1252 349775.8517 -3.6683 -3.7513 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 -41.8653 194.143 46.7476 194.143 41.5677 -193.463 46.7476 -193.463 154.458 GPRESSURE: 76500 -100.878 236.292 23.9336 199.515 72.2485 -298.914 -6.58501 -291.387 216.574 PRESSAVG: 76500 -7.0867 -10.6199 45.7418 -10.6199 -4.07769 -22.0684 45.7418 -22.0684 -2.83841 GPRESSAVG: 76500 -5.4499 -9.22902 44.4774 -9.54332 -2.72428 -23.0027 44.2278 -20.9015 -2.35303 TIMING: 76500 CPU: 720.75, 0.00933368/step Wall: 720.75, 0.00933368/step, 0.0609282 hours remaining, 3823.207031 MB of memory in use. ENERGY: 76500 1921.2560 10470.8375 6892.1618 84.7807 -81736.9114 800.9976 0.0000 0.0000 24352.6160 -37214.2619 309.4762 -61566.8779 -36965.4313 309.0434 51.3867 62.6480 350215.6336 -4.6676 -3.5091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 744.362 LDB: ============== END OF LOAD BALANCING =============== 744.362 LDB: =============== DONE WITH MIGRATION ================ 744.363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 744.733 LDB: Largest compute 546 load 0.041557 is 12.6% of average load 0.329319 LDB: Average compute 0.011219 is 3.4% of average load 0.329319 LDB: TIME 744.736 LOAD: AVG 0.329319 MAX 0.360927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.21 MB LDB: TIME 744.738 LOAD: AVG 0.329319 MAX 0.360927 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: TIME 744.741 LOAD: AVG 0.329319 MAX 0.347201 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: ============== END OF LOAD BALANCING =============== 744.744 LDB: =============== DONE WITH MIGRATION ================ 744.745 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 261.786 253.55 -229.739 253.55 246.974 -166.695 -229.739 -166.695 615.678 GPRESSURE: 77000 277.488 141.577 -360.724 368.319 351.685 -119.268 -78.0139 -129.66 557.203 PRESSAVG: 77000 14.1282 -40.2011 41.1261 -40.2011 -18.2822 8.52366 41.1261 8.52366 3.12186 GPRESSAVG: 77000 15.6829 -41.1856 39.2948 -37.6962 -17.3414 8.7158 43.1322 6.99402 2.17225 TIMING: 77000 CPU: 725.388, 0.00927596/step Wall: 725.388, 0.00927596/step, 0.0592631 hours remaining, 3823.207031 MB of memory in use. ENERGY: 77000 1901.5082 10420.6856 6895.1525 84.2940 -81516.3341 782.9156 0.0000 0.0000 24492.6544 -36939.1238 311.2558 -61431.7782 -36727.3114 309.8958 374.8127 395.4587 349085.1898 -0.3441 0.1712 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 -638.495 -141.134 -153.203 -141.134 -67.391 -16.3807 -153.203 -16.3807 -882.884 GPRESSURE: 77500 -471.628 -77.669 -341.707 -155.383 -66.9001 -111.703 -191.07 -187.105 -848.006 PRESSAVG: 77500 -0.485436 -23.1554 -51.403 -23.1554 5.73936 -34.8239 -51.403 -34.8239 2.75817 GPRESSAVG: 77500 -0.307208 -23.5291 -50.7433 -22.2595 4.80594 -33.3241 -53.6144 -36.9595 1.58579 TIMING: 77500 CPU: 730.037, 0.00929855/step Wall: 730.037, 0.00929855/step, 0.0581159 hours remaining, 3823.207031 MB of memory in use. ENERGY: 77500 1916.3636 10386.7961 6922.6953 90.3992 -81384.6689 574.9838 0.0000 0.0000 24626.8608 -36866.5701 312.9614 -61493.4310 -36505.9038 310.4115 -529.5897 -462.1779 350850.5583 2.6707 2.0282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 -139.023 223.953 -43.6904 223.953 -804.652 288.631 -43.6904 288.631 -708.618 GPRESSURE: 78000 -246.385 142.111 -23.3209 264.119 -695.167 200.958 -124.931 228.444 -546.152 PRESSAVG: 78000 -4.51873 -8.25996 1.34806 -8.25996 -10.1616 -16.1106 1.34806 -16.1106 4.67409 GPRESSAVG: 78000 -4.71388 -8.14304 2.17895 -6.54739 -11.2058 -16.7058 -0.0829153 -13.1175 7.46407 TIMING: 78000 CPU: 734.706, 0.00933848/step Wall: 734.706, 0.00933848/step, 0.0570685 hours remaining, 3823.207031 MB of memory in use. ENERGY: 78000 1918.7890 10539.8910 6911.7440 95.4612 -81137.9749 411.3357 0.0000 0.0000 24448.1854 -36812.5686 310.6907 -61260.7540 -36675.1569 310.8476 -550.7643 -495.9014 350320.8307 -3.3354 -2.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 358.852 -70.924 -97.0697 -70.924 -381.088 127.686 -97.0697 127.686 397.18 GPRESSURE: 78500 542.372 -178.076 -65.2383 -118.329 -377.119 144.736 86.9 104.013 161.488 PRESSAVG: 78500 13.6339 -0.583757 -27.194 -0.583757 -2.80244 -51.7914 -27.194 -51.7914 10.4138 GPRESSAVG: 78500 15.2466 -0.303037 -25.8687 -0.0514288 -4.88782 -50.1825 -27.06 -52.3162 9.61057 TIMING: 78500 CPU: 739.353, 0.00929383/step Wall: 739.353, 0.00929383/step, 0.0555048 hours remaining, 3823.207031 MB of memory in use. ENERGY: 78500 1894.4981 10512.7880 6957.1178 90.8017 -81166.2386 481.2431 0.0000 0.0000 24182.8471 -37046.9428 307.3188 -61229.7899 -37008.5665 311.7261 124.9814 108.9135 350410.9596 7.0817 6.6565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 759.421 LDB: ============== END OF LOAD BALANCING =============== 759.422 LDB: =============== DONE WITH MIGRATION ================ 759.423 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 759.793 LDB: Largest compute 652 load 0.041018 is 12.5% of average load 0.328743 LDB: Average compute 0.011188 is 3.4% of average load 0.328743 LDB: TIME 759.796 LOAD: AVG 0.328743 MAX 0.356547 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.21 MB LDB: TIME 759.798 LOAD: AVG 0.328743 MAX 0.356547 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: TIME 759.801 LOAD: AVG 0.328743 MAX 0.346656 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: ============== END OF LOAD BALANCING =============== 759.804 LDB: =============== DONE WITH MIGRATION ================ 759.806 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 -618.594 161.575 -285.137 161.575 -426.812 -399.754 -285.137 -399.754 -1053.37 GPRESSURE: 79000 -560.572 309.857 -359.857 50.5936 -406.469 -356.685 58.8926 -322.197 -1051.73 PRESSAVG: 79000 -12.8591 -48.5977 2.96992 -48.5977 14.6571 -18.5915 2.96992 -18.5915 16.1704 GPRESSAVG: 79000 -13.9104 -49.6275 2.56042 -49.3925 16.4647 -18.228 2.51234 -19.0809 15.0471 TIMING: 79000 CPU: 744.157, 0.0096077/step Wall: 744.157, 0.0096077/step, 0.0560449 hours remaining, 3823.207031 MB of memory in use. ENERGY: 79000 1970.3814 10438.8076 6888.3004 87.5011 -81200.9832 587.2164 0.0000 0.0000 24400.3769 -36828.3994 310.0832 -61228.7763 -36669.6879 310.5221 -699.5917 -672.9241 350331.2230 5.9895 5.8672 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 -374.895 -90.8709 53.1011 -90.8709 -354.314 120.015 53.1011 120.015 -1326.52 GPRESSURE: 79500 -549.957 0.390689 -61.4815 -27.262 -314.034 218.714 -153.292 77.8773 -1165.81 PRESSAVG: 79500 1.23978 -33.2017 -80.3521 -33.2017 14.5116 -20.3133 -80.3521 -20.3133 11.7724 GPRESSAVG: 79500 0.768886 -31.3298 -79.0397 -33.2427 14.6425 -20.886 -78.5914 -20.6883 12.2467 TIMING: 79500 CPU: 748.831, 0.0093474/step Wall: 748.831, 0.0093474/step, 0.0532283 hours remaining, 3823.207031 MB of memory in use. ENERGY: 79500 1903.4473 10542.9750 6865.6019 99.0730 -81480.4664 426.1003 0.0000 0.0000 24559.0905 -37084.1785 312.1001 -61643.2690 -36919.6716 310.6923 -685.2436 -676.5996 349585.1270 9.1746 9.2193 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 -789.197 48.8252 -48.8648 48.8252 -654.722 -287.555 -48.8648 -287.555 -606.037 GPRESSURE: 80000 -695.903 162.122 -107.386 48.4301 -681.464 -299.513 -127.927 -162.525 -585.701 PRESSAVG: 80000 10.2271 45.2186 -25.6436 45.2186 -8.30371 -16.5484 -25.6436 -16.5484 -0.857103 GPRESSAVG: 80000 8.97006 46.0848 -25.5393 44.3907 -6.26966 -16.3586 -23.2066 -18.7929 -1.02785 TIMING: 80000 CPU: 753.525, 0.00938846/step Wall: 753.525, 0.00938846/step, 0.0521581 hours remaining, 3823.207031 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 1935.3508 10421.7094 6913.0077 92.2233 -81241.3410 387.0304 0.0000 0.0000 24552.7293 -36939.2901 312.0193 -61492.0194 -36754.2930 310.4134 -683.3185 -654.3558 350478.8365 0.3554 0.5575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 774.388 LDB: ============== END OF LOAD BALANCING =============== 774.388 LDB: =============== DONE WITH MIGRATION ================ 774.389 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 774.76 LDB: Largest compute 590 load 0.041161 is 12.5% of average load 0.329145 LDB: Average compute 0.011213 is 3.4% of average load 0.329145 LDB: TIME 774.762 LOAD: AVG 0.329145 MAX 0.361778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.21 MB LDB: TIME 774.765 LOAD: AVG 0.329145 MAX 0.361778 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: TIME 774.768 LOAD: AVG 0.329145 MAX 0.346919 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: ============== END OF LOAD BALANCING =============== 774.771 LDB: =============== DONE WITH MIGRATION ================ 774.773 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 -341.849 90.5746 -35.6599 90.5746 -692.915 151.02 -35.6599 151.02 -587.295 GPRESSURE: 80500 -326.253 27.8907 -49.5593 -90.3961 -571.968 -58.2005 -120.117 -46.9139 -617.967 PRESSAVG: 80500 -4.00658 0.16551 -37.3813 0.165511 -6.2116 -41.2519 -37.3813 -41.2519 3.96873 GPRESSAVG: 80500 -4.18613 -0.760963 -38.3313 -2.09804 -6.86904 -40.1366 -38.2535 -42.7281 3.41202 TIMING: 80500 CPU: 758.205, 0.00935933/step Wall: 758.205, 0.00935933/step, 0.0506964 hours remaining, 3823.207031 MB of memory in use. ENERGY: 80500 1975.4535 10487.6016 6862.7957 82.6345 -81065.2101 427.0019 0.0000 0.0000 24542.8922 -36686.8307 311.8943 -61229.7229 -36406.4269 310.9792 -540.6861 -505.3960 349925.8116 -2.0831 -2.5477 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 -353.978 88.7652 -220.095 88.7652 -115.669 73.1115 -220.095 73.1115 1079.02 GPRESSURE: 81000 -315.739 146.446 -224.358 -33.8599 -195.789 73.2963 -144.482 253.565 1103.97 PRESSAVG: 81000 -1.75515 77.7493 -51.5528 77.7493 -6.21307 -52.6649 -51.5528 -52.6649 -2.09674 GPRESSAVG: 81000 -2.25635 76.4078 -51.0987 75.8029 -5.93611 -53.9448 -50.5022 -53.465 -2.77348 TIMING: 81000 CPU: 762.897, 0.00938541/step Wall: 762.897, 0.00938541/step, 0.0495341 hours remaining, 3823.207031 MB of memory in use. ENERGY: 81000 1906.7801 10529.1918 6893.7787 85.1127 -81329.6753 479.6326 0.0000 0.0000 24463.6884 -36971.4911 310.8877 -61435.1794 -36942.8449 311.4402 203.1237 197.4815 349637.3842 -3.3550 -3.6553 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 199.448 -136.957 -188.818 -136.957 776.605 253.136 -188.818 253.136 110.618 GPRESSURE: 81500 276.098 -179.417 -55.5465 -90.7682 728.844 147.792 -120.198 465.967 101.463 PRESSAVG: 81500 -7.12227 37.8247 24.1366 37.8247 -3.24241 -24.8238 24.1366 -24.8238 -1.79621 GPRESSAVG: 81500 -7.31232 37.4202 24.69 38.1069 -3.71806 -24.1698 22.856 -24.4015 -2.09955 TIMING: 81500 CPU: 767.552, 0.00930963/step Wall: 767.552, 0.00930963/step, 0.0478411 hours remaining, 3823.207031 MB of memory in use. ENERGY: 81500 1880.7943 10376.0049 6887.4882 98.6803 -81437.8486 703.0829 0.0000 0.0000 24565.7290 -36926.0689 312.1845 -61491.7979 -36714.6026 310.7231 362.2238 368.8014 349407.0996 -4.0536 -4.3766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 789.34 LDB: ============== END OF LOAD BALANCING =============== 789.34 LDB: =============== DONE WITH MIGRATION ================ 789.341 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 789.716 LDB: Largest compute 3147 load 0.042053 is 12.7% of average load 0.329987 LDB: Average compute 0.011241 is 3.4% of average load 0.329987 LDB: TIME 789.718 LOAD: AVG 0.329987 MAX 0.362331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3823.21 MB LDB: TIME 789.721 LOAD: AVG 0.329987 MAX 0.362331 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: TIME 789.723 LOAD: AVG 0.329987 MAX 0.347818 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3823.21 MB LDB: ============== END OF LOAD BALANCING =============== 789.725 LDB: =============== DONE WITH MIGRATION ================ 789.728 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 -325.145 -5.41666 96.2269 -5.41666 317.856 -59.2779 96.2269 -59.2779 -142.272 GPRESSURE: 82000 -302.584 3.5153 147.489 -83.6326 404.182 -22.8474 89.8018 16.816 -125.91 PRESSAVG: 82000 -4.51893 43.2152 4.55634 43.2152 19.7417 -53.1718 4.55634 -53.1718 16.4811 GPRESSAVG: 82000 -4.64653 44.0726 5.99043 42.7429 21.5802 -51.8733 6.13338 -52.2577 17.9743 TIMING: 82000 CPU: 772.216, 0.00932801/step Wall: 772.216, 0.00932801/step, 0.0466401 hours remaining, 3823.207031 MB of memory in use. ENERGY: 82000 1853.9302 10487.5724 6865.1356 85.7833 -81248.1225 454.6344 0.0000 0.0000 24594.0599 -36907.0067 312.5445 -61501.0666 -36609.0607 310.0039 -49.8537 -8.1041 350066.0851 10.5679 11.6360 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 23.1557 81.8641 259.04 81.8641 -219.917 -111.582 259.04 -111.582 -184.111 GPRESSURE: 82500 -32.2516 38.4396 244.248 87.9297 -106.036 -159.02 215.042 -163.377 -215.1 PRESSAVG: 82500 -3.66001 23.6661 35.5611 23.6661 -9.90464 -5.25246 35.5611 -5.25246 -6.85692 GPRESSAVG: 82500 -4.63252 23.2437 37.457 24.3173 -11.8289 -6.37295 33.7669 -4.46712 -7.19344 TIMING: 82500 CPU: 776.883, 0.00933483/step Wall: 776.883, 0.00933483/step, 0.0453776 hours remaining, 3829.207031 MB of memory in use. ENERGY: 82500 1968.6264 10489.1898 6894.9019 100.9176 -81544.8891 587.5217 0.0000 0.0000 24351.7565 -37151.9751 309.4653 -61503.7317 -37063.1210 311.0323 -126.9575 -117.7958 349035.7234 -6.8072 -7.8849 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 -335.151 236.409 218.516 236.409 288.634 -183.626 218.516 -183.626 -531.171 GPRESSURE: 83000 -236.298 202.797 209.308 299.166 228.762 -65.2558 223.327 -130.928 -500.534 PRESSAVG: 83000 -9.76209 2.47564 -7.16228 2.47564 -8.78544 -18.6515 -7.16228 -18.6515 -4.69304 GPRESSAVG: 83000 -8.25621 2.92449 -6.28305 2.53518 -8.59424 -17.6804 -4.75546 -19.6557 -4.72913 TIMING: 83000 CPU: 781.539, 0.00931092/step Wall: 781.539, 0.00931091/step, 0.0439682 hours remaining, 3829.207031 MB of memory in use. ENERGY: 83000 1890.1865 10432.5914 6911.2618 91.2088 -81470.9707 669.4540 0.0000 0.0000 24457.8445 -37018.4237 310.8135 -61476.2682 -36831.1376 309.2933 -192.5625 -169.3568 349763.0569 -7.7469 -7.1932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 804.247 LDB: ============== END OF LOAD BALANCING =============== 804.248 LDB: =============== DONE WITH MIGRATION ================ 804.249 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 804.618 LDB: Largest compute 3172 load 0.040354 is 12.2% of average load 0.329822 LDB: Average compute 0.011227 is 3.4% of average load 0.329822 LDB: TIME 804.622 LOAD: AVG 0.329822 MAX 0.353064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.21 MB LDB: TIME 804.624 LOAD: AVG 0.329822 MAX 0.353064 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.21 MB LDB: TIME 804.626 LOAD: AVG 0.329822 MAX 0.347664 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3829.21 MB LDB: ============== END OF LOAD BALANCING =============== 804.629 LDB: =============== DONE WITH MIGRATION ================ 804.631 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 -311.952 -113.666 -296.871 -113.666 -561.818 -34.9069 -296.871 -34.9069 -68.0975 GPRESSURE: 83500 -321.69 -193.931 -219.643 -87.0199 -492.902 74.6653 -183.234 -35.692 -90.1902 PRESSAVG: 83500 -1.87124 -7.24148 -14.2615 -7.24148 -5.81621 42.1146 -14.2615 42.1146 7.54252 GPRESSAVG: 83500 -1.78869 -6.22379 -14.0416 -6.348 -6.3154 40.9765 -14.5961 42.287 8.24653 TIMING: 83500 CPU: 786.209, 0.00934053/step Wall: 786.209, 0.00934053/step, 0.0428108 hours remaining, 3829.207031 MB of memory in use. ENERGY: 83500 1887.1495 10371.9950 6881.9060 88.5985 -81372.9092 558.0850 0.0000 0.0000 24381.5089 -37203.6662 309.8434 -61585.1751 -37037.0108 309.9782 -313.9558 -301.5940 351778.4052 -0.0483 0.0475 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 -6.62404 151.519 118.58 151.519 71.4826 246.677 118.58 246.677 160.658 GPRESSURE: 84000 101.149 99.339 18.0439 -15.3 159.634 153.364 -5.54581 388.397 70.6228 PRESSAVG: 84000 -0.652866 -3.35561 -10.0764 -3.35561 -7.91477 74.9412 -10.0764 74.9412 -8.08961 GPRESSAVG: 84000 -1.193 -2.46317 -12.1721 -2.21158 -8.94998 74.8462 -9.04017 76.3667 -6.3355 TIMING: 84000 CPU: 790.844, 0.0092689/step Wall: 790.844, 0.0092689/step, 0.0411951 hours remaining, 3835.207031 MB of memory in use. ENERGY: 84000 1878.7906 10357.3144 6900.2437 98.0864 -81278.6534 361.5862 0.0000 0.0000 24584.4155 -37098.2166 312.4220 -61682.6321 -36857.8969 309.0289 75.1721 110.4688 348688.4879 -5.5524 -5.4928 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 -38.3276 19.1876 -229.835 19.1876 -88.9335 108.511 -229.835 108.511 -96.9266 GPRESSURE: 84500 -57.4357 -255.885 -381.444 29.6858 -43.5681 46.4552 -149.569 210.126 -80.8614 PRESSAVG: 84500 4.91449 -52.8689 5.24753 -52.8689 17.8812 8.11261 5.24753 8.11261 -3.24658 GPRESSAVG: 84500 3.55355 -53.2398 5.40676 -52.6288 16.0541 8.32096 6.80849 8.03853 -3.49235 TIMING: 84500 CPU: 795.492, 0.00929698/step Wall: 795.492, 0.00929698/step, 0.0400287 hours remaining, 3835.207031 MB of memory in use. ENERGY: 84500 1963.1529 10588.0073 6925.2010 92.2628 -81248.1853 333.8115 0.0000 0.0000 24246.8732 -37098.8765 308.1324 -61345.7497 -36921.2963 310.2958 -74.7292 -60.6217 349247.3976 6.5164 5.3718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 819.107 LDB: ============== END OF LOAD BALANCING =============== 819.108 LDB: =============== DONE WITH MIGRATION ================ 819.109 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 819.48 LDB: Largest compute 3147 load 0.043945 is 13.3% of average load 0.329928 LDB: Average compute 0.011242 is 3.4% of average load 0.329928 LDB: TIME 819.482 LOAD: AVG 0.329928 MAX 0.361922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 819.485 LOAD: AVG 0.329928 MAX 0.361922 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 819.487 LOAD: AVG 0.329928 MAX 0.347857 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 819.49 LDB: =============== DONE WITH MIGRATION ================ 819.492 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 -505.735 -117.758 -93.7166 -117.758 -220.772 19.4983 -93.7166 19.4983 199.989 GPRESSURE: 85000 -539.467 -149.205 -106.956 -26.5901 -171.216 160.997 -1.46508 -44.1523 263.39 PRESSAVG: 85000 -5.50458 11.0959 3.37737 11.0959 -3.35931 64.5751 3.37737 64.5751 3.36627 GPRESSAVG: 85000 -5.20848 11.8613 3.65152 9.90598 -3.58579 64.0792 3.8624 61.6762 2.66638 TIMING: 85000 CPU: 800.141, 0.00929831/step Wall: 800.141, 0.00929831/step, 0.0387429 hours remaining, 3835.207031 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 1971.4889 10396.5924 6889.0301 95.2254 -81578.3824 492.4469 0.0000 0.0000 24418.5146 -37315.0840 310.3137 -61733.5987 -37030.2652 309.2507 -175.5060 -149.0976 350446.1474 -1.8325 -2.0426 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 -699.442 30.4606 63.2332 30.4606 -409.91 -224.137 63.2332 -224.137 -878.904 GPRESSURE: 85500 -642.873 -27.7638 146.676 139.914 -328.293 -313.138 23.1237 -171.122 -892.322 PRESSAVG: 85500 17.4429 -28.7078 32.5857 -28.7078 0.353792 24.0118 32.5857 24.0118 0.592214 GPRESSAVG: 85500 18.1141 -28.1289 34.5461 -29.182 0.902357 24.0846 32.1984 25.2823 0.217948 TIMING: 85500 CPU: 804.795, 0.00930683/step Wall: 804.795, 0.00930683/step, 0.0374859 hours remaining, 3835.207031 MB of memory in use. ENERGY: 85500 1913.1681 10299.8023 6815.4857 89.6000 -81370.1946 418.2908 0.0000 0.0000 24365.1517 -37468.6959 309.6355 -61833.8477 -37286.2689 309.1181 -662.7521 -621.1629 350090.2117 6.1297 6.4115 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 632.86 316.585 121.75 316.585 -671.362 -54.8742 121.75 -54.8742 133.912 GPRESSURE: 86000 622.136 137.938 107.105 355.818 -593.238 -140.575 101.175 31.8426 180.998 PRESSAVG: 86000 24.7021 42.2077 12.9949 42.2077 5.82745 -29.507 12.9949 -29.507 11.2274 GPRESSAVG: 86000 24.3892 40.827 12.9938 42.4756 5.74306 -28.1108 12.7997 -31.2249 11.4552 TIMING: 86000 CPU: 809.461, 0.00933234/step Wall: 809.461, 0.00933234/step, 0.0362924 hours remaining, 3835.207031 MB of memory in use. ENERGY: 86000 1912.9756 10497.4029 6909.0740 86.7745 -81666.2204 583.6303 0.0000 0.0000 24597.7552 -37078.6078 312.5915 -61676.3631 -36812.6123 308.8926 31.8032 69.9655 349652.0603 13.9190 13.8625 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 473.901 -59.3085 283.525 -59.3085 -354.267 -205.642 283.525 -205.642 521.927 GPRESSURE: 86500 428.091 -41.6541 255.926 -57.9862 -348.113 -71.5945 132.348 -366.472 559.947 PRESSAVG: 86500 -15.2711 21.6301 -14.6826 21.6301 0.278007 0.701148 -14.6826 0.701148 -8.66576 GPRESSAVG: 86500 -15.3066 23.1576 -14.8076 22.4116 -0.985936 0.409481 -15.29 -1.49942 -8.25955 TIMING: 86500 CPU: 814.14, 0.00935857/step Wall: 814.14, 0.00935857/step, 0.0350947 hours remaining, 3835.207031 MB of memory in use. ENERGY: 86500 1910.9302 10355.5137 6891.6880 92.4802 -81582.7673 630.9031 0.0000 0.0000 24420.4651 -37280.7871 310.3384 -61701.2522 -37194.4052 310.4736 213.8537 213.3082 349411.6581 -7.8863 -8.1840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 834.069 LDB: ============== END OF LOAD BALANCING =============== 834.069 LDB: =============== DONE WITH MIGRATION ================ 834.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 834.443 LDB: Largest compute 1030 load 0.040697 is 12.4% of average load 0.329382 LDB: Average compute 0.011228 is 3.4% of average load 0.329382 LDB: TIME 834.446 LOAD: AVG 0.329382 MAX 0.364676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 834.448 LOAD: AVG 0.329382 MAX 0.364676 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 834.45 LOAD: AVG 0.329382 MAX 0.347313 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 834.453 LDB: =============== DONE WITH MIGRATION ================ 834.455 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 267.678 -45.5306 -206.651 -45.5306 136.342 52.3987 -206.651 52.3987 -184.247 GPRESSURE: 87000 256.248 45.548 -150.865 -136.344 205.601 -6.58852 -190.112 162.046 -166.975 PRESSAVG: 87000 10.0555 -9.28477 -5.74947 -9.28477 -8.21636 -4.34594 -5.74947 -4.34594 9.86454 GPRESSAVG: 87000 11.6815 -8.66804 -6.96805 -10.7197 -7.61278 -4.84891 -6.05232 -5.46515 9.49022 TIMING: 87000 CPU: 818.845, 0.00940887/step Wall: 818.845, 0.00940887/step, 0.0339765 hours remaining, 3835.207031 MB of memory in use. ENERGY: 87000 1905.0995 10366.6192 6835.7814 89.5806 -81818.4760 871.9034 0.0000 0.0000 24196.7088 -37552.7832 307.4949 -61749.4920 -37558.2005 308.7076 73.2576 98.2916 350089.1441 3.9012 4.5196 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 258.184 200.411 -225.27 200.411 -192.814 10.6637 -225.27 10.6637 -102.051 GPRESSURE: 87500 226.295 214.726 -268.659 106.169 -261.016 -173.762 -3.86465 348.52 123.46 PRESSAVG: 87500 -13.9143 23.9056 -33.6733 23.9056 4.98192 21.8236 -33.6733 21.8236 -5.46214 GPRESSAVG: 87500 -13.2847 24.5762 -33.2716 23.6604 5.79436 20.9362 -32.3437 23.1363 -5.90818 TIMING: 87500 CPU: 823.524, 0.009359/step Wall: 823.524, 0.009359/step, 0.0324965 hours remaining, 3835.207031 MB of memory in use. ENERGY: 87500 1897.6923 10615.1575 6938.0838 91.5007 -81685.4179 698.7784 0.0000 0.0000 24439.0987 -37005.1065 310.5752 -61444.2052 -36782.9098 309.3706 -12.2269 29.5797 349099.2796 -4.7982 -4.4662 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 251.238 -22.9557 -80.4809 -22.9557 -241.82 -37.3246 -80.4809 -37.3246 279.555 GPRESSURE: 88000 131.158 -2.09238 62.099 164.468 -121.284 -49.5599 -150.113 10.8642 370.841 PRESSAVG: 88000 2.9048 19.7395 -40.1619 19.7395 4.66027 41.5333 -40.1619 41.5333 6.35385 GPRESSAVG: 88000 2.76147 16.8601 -40.3164 20.4279 4.96072 42.6145 -41.9841 42.9454 6.45374 TIMING: 88000 CPU: 828.201, 0.00935388/step Wall: 828.201, 0.00935388/step, 0.0311796 hours remaining, 3835.207031 MB of memory in use. ENERGY: 88000 1864.2802 10462.0030 6884.6379 91.0516 -81615.4369 613.0704 0.0000 0.0000 24324.6528 -37375.7410 309.1209 -61700.3938 -37323.1728 311.3374 96.3242 126.9052 349306.4383 4.6396 4.7253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 849.061 LDB: ============== END OF LOAD BALANCING =============== 849.061 LDB: =============== DONE WITH MIGRATION ================ 849.062 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 849.439 LDB: Largest compute 2999 load 0.040526 is 12.3% of average load 0.330045 LDB: Average compute 0.011272 is 3.4% of average load 0.330045 LDB: TIME 849.442 LOAD: AVG 0.330045 MAX 0.360317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 849.445 LOAD: AVG 0.330045 MAX 0.360317 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 849.448 LOAD: AVG 0.330045 MAX 0.347979 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 849.45 LDB: =============== DONE WITH MIGRATION ================ 849.453 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 -194.787 -3.02394 -11.0754 -3.02394 124.643 -410.741 -11.0754 -410.741 489.72 GPRESSURE: 88500 -119.585 -110.515 -26.5679 73.3286 179.757 -212.554 104.521 -68.7206 411.135 PRESSAVG: 88500 -13.7917 -9.45903 -12.6052 -9.45903 -3.08109 14.3443 -12.6052 14.3443 0.0183277 GPRESSAVG: 88500 -14.0726 -10.2577 -12.0303 -9.56263 -3.72831 15.026 -13.8863 15.0169 -0.930874 TIMING: 88500 CPU: 832.928, 0.00945418/step Wall: 832.928, 0.00945418/step, 0.0302008 hours remaining, 3835.207031 MB of memory in use. ENERGY: 88500 1910.4775 10360.7647 6915.5690 93.0200 -81597.6413 740.5243 0.0000 0.0000 24375.1046 -37202.1813 309.7620 -61577.2859 -36925.4247 308.8201 139.8585 157.1023 349491.8694 -5.6181 -6.2439 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 -563.933 -101.959 193.072 -101.959 -836.115 -270.986 193.072 -270.986 -456.034 GPRESSURE: 89000 -343.898 -9.65425 190.585 -47.9018 -805.333 -223.457 150.342 -221.355 -567.108 PRESSAVG: 89000 2.5622 2.93097 -5.14522 2.93097 11.559 -43.8599 -5.14522 -43.8599 3.99509 GPRESSAVG: 89000 0.748784 2.44285 -3.46742 3.54497 10.5547 -42.5472 -3.51564 -43.6603 4.33189 TIMING: 89000 CPU: 837.589, 0.00932133/step Wall: 837.589, 0.00932133/step, 0.0284818 hours remaining, 3835.207031 MB of memory in use. ENERGY: 89000 1934.8015 10405.9892 6889.1348 87.2170 -81398.0630 489.4571 0.0000 0.0000 24178.4930 -37412.9703 307.2634 -61591.4634 -37271.4321 309.8439 -618.6938 -572.1130 351215.8196 6.0388 5.2118 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 -72.2828 196.069 62.6213 196.069 161.662 -295.652 62.6213 -295.652 -150.785 GPRESSURE: 89500 81.6401 174.862 -78.9469 198.802 225.642 -224.063 -44.0385 -456.582 -289.791 PRESSAVG: 89500 2.2689 -6.46104 -5.08842 -6.46104 -1.18394 42.9024 -5.08842 42.9024 14.9793 GPRESSAVG: 89500 0.692 -3.90258 -4.64087 -8.46838 -0.349218 41.636 -3.33766 44.6661 14.373 TIMING: 89500 CPU: 842.323, 0.00946813/step Wall: 842.323, 0.00946813/step, 0.0276154 hours remaining, 3835.207031 MB of memory in use. ENERGY: 89500 1863.2249 10412.2605 6887.3043 87.1326 -81622.9896 685.7590 0.0000 0.0000 24464.6957 -37222.6126 310.9005 -61687.3083 -37126.2587 309.4436 -20.4686 5.8301 349903.3233 5.3547 4.9053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 864.114 LDB: ============== END OF LOAD BALANCING =============== 864.115 LDB: =============== DONE WITH MIGRATION ================ 864.116 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 864.489 LDB: Largest compute 238 load 0.040398 is 12.3% of average load 0.329449 LDB: Average compute 0.011228 is 3.4% of average load 0.329449 LDB: TIME 864.492 LOAD: AVG 0.329449 MAX 0.358449 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 864.494 LOAD: AVG 0.329449 MAX 0.358449 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 864.496 LOAD: AVG 0.329449 MAX 0.346876 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 864.498 LDB: =============== DONE WITH MIGRATION ================ 864.501 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90000 TO 310 KELVIN. PRESSURE: 90000 -230.084 78.6477 -149.777 78.6477 -365.32 -33.0547 -149.777 -33.0547 142.168 GPRESSURE: 90000 -176.444 35.8702 -216.556 35.634 -309.346 -107.38 -178.159 -84.3797 143.264 PRESSAVG: 90000 6.20377 -27.7806 18.7199 -27.7806 -12.2092 13.0457 18.7199 13.0457 -3.44472 GPRESSAVG: 90000 5.32198 -26.729 19.703 -28.2837 -7.97678 13.839 18.3495 13.2126 -3.89233 TIMING: 90000 CPU: 847.005, 0.00936523/step Wall: 847.005, 0.00936523/step, 0.0260145 hours remaining, 3835.207031 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 1911.1758 10516.7382 6849.4734 104.0055 -81447.4975 550.3900 0.0000 0.0000 24578.5843 -36937.1304 312.3478 -61515.7147 -36663.3820 310.0085 -151.0788 -114.1754 350275.2831 -3.1500 -2.1824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 -51.8465 26.8959 -126.617 26.8959 -422.062 184.138 -126.617 184.138 -631.37 GPRESSURE: 90500 3.15592 -310.602 -80.8078 158.972 -437.34 115.949 -180.207 281.984 -631.472 PRESSAVG: 90500 -5.01165 -12.4564 11.8996 -12.4564 5.94397 52.8193 11.8996 52.8193 4.63929 GPRESSAVG: 90500 -7.31775 -12.1047 11.9895 -11.4899 4.96802 52.3018 11.0182 53.4804 5.84568 TIMING: 90500 CPU: 851.673, 0.00933604/step Wall: 851.673, 0.00933604/step, 0.0246368 hours remaining, 3835.207031 MB of memory in use. ENERGY: 90500 1900.3507 10322.2804 6921.1919 96.5441 -81221.3410 481.9652 0.0000 0.0000 24447.6331 -37051.3756 310.6837 -61499.0087 -36851.9631 310.6297 -368.4264 -355.2186 351369.3750 1.8572 1.1653 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 193.617 14.4669 107.054 14.4669 99.216 -39.387 107.054 -39.387 470.655 GPRESSURE: 91000 289.818 -23.5566 219.435 -92.8493 149.133 18.3319 229.218 -36.2944 374.329 PRESSAVG: 91000 -12.9309 -6.34421 4.01961 -6.34421 9.30036 38.5969 4.01961 38.5969 -13.9465 GPRESSAVG: 91000 -13.5398 -5.50778 4.31436 -8.14146 9.04537 38.941 2.21964 36.2336 -13.7315 TIMING: 91000 CPU: 856.397, 0.00944736/step Wall: 856.397, 0.00944736/step, 0.0236184 hours remaining, 3835.207031 MB of memory in use. ENERGY: 91000 1886.8559 10396.6518 6980.4377 85.5020 -81351.2879 572.1140 0.0000 0.0000 24329.5847 -37100.1419 309.1835 -61429.7266 -36912.4864 309.9981 254.4960 271.0930 348125.4675 -5.8590 -6.0753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 879.139 LDB: ============== END OF LOAD BALANCING =============== 879.139 LDB: =============== DONE WITH MIGRATION ================ 879.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 879.521 LDB: Largest compute 3128 load 0.042319 is 12.8% of average load 0.330098 LDB: Average compute 0.011247 is 3.4% of average load 0.330098 LDB: TIME 879.524 LOAD: AVG 0.330098 MAX 0.364094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 879.526 LOAD: AVG 0.330098 MAX 0.364094 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 879.529 LOAD: AVG 0.330098 MAX 0.348025 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 879.532 LDB: =============== DONE WITH MIGRATION ================ 879.534 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 -400.449 34.0523 61.9443 34.0523 -619.565 -88.1972 61.9443 -88.1972 47.0261 GPRESSURE: 91500 -351.101 295.937 57.804 -191.008 -518.469 -178.175 79.4074 -137.891 51.6632 PRESSAVG: 91500 16.2822 -2.22427 36.7606 -2.22427 2.88845 12.915 36.7606 12.915 -5.49767 GPRESSAVG: 91500 18.4102 0.803094 36.251 -3.71897 4.31716 11.3222 37.3344 13.8471 -5.51859 TIMING: 91500 CPU: 861.108, 0.00942221/step Wall: 861.108, 0.00942221/step, 0.0222469 hours remaining, 3835.207031 MB of memory in use. ENERGY: 91500 1941.4388 10378.4593 6892.2271 82.7237 -81050.0798 321.4447 0.0000 0.0000 24468.1674 -36965.6188 310.9447 -61433.7862 -36617.8306 309.4158 -324.3292 -272.6356 349408.8125 4.5577 5.7363 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 -397.533 -267.733 -306.672 -267.733 -329.403 -35.334 -306.672 -35.334 -200.46 GPRESSURE: 92000 -424.342 -297.142 -437.486 -299.748 -255.822 75.9265 -253.64 54.2827 -234.127 PRESSAVG: 92000 5.49109 -1.24087 30.2754 -1.24087 -0.731539 -16.807 30.2754 -16.807 7.22379 GPRESSAVG: 92000 4.56798 -0.874403 29.8892 -2.01877 -0.482472 -16.088 30.1105 -15.9776 6.9406 TIMING: 92000 CPU: 865.768, 0.00931992/step Wall: 865.768, 0.00931992/step, 0.0207109 hours remaining, 3835.207031 MB of memory in use. ENERGY: 92000 1911.6130 10484.4835 6871.2918 83.3075 -81156.9823 374.7082 0.0000 0.0000 24356.1308 -37075.4473 309.5209 -61431.5781 -36940.0098 310.6623 -309.1318 -304.7635 350243.3340 3.9944 3.6754 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 -393.089 692.103 148.385 692.103 -820.146 -22.4336 148.385 -22.4336 -137.38 GPRESSURE: 92500 -337.043 646.466 97.3712 578.234 -958.041 -4.39714 164.384 -32.8475 -54.4729 PRESSAVG: 92500 -15.3565 6.75239 -46.7687 6.75239 -4.9904 10.9868 -46.7687 10.9868 -2.83923 GPRESSAVG: 92500 -13.6548 4.95371 -45.8533 6.56002 -6.06962 11.1868 -47.3703 12.6126 -3.14682 TIMING: 92500 CPU: 870.437, 0.00933834/step Wall: 870.437, 0.00933834/step, 0.0194549 hours remaining, 3835.207031 MB of memory in use. ENERGY: 92500 1885.0181 10537.5330 6965.8112 107.1917 -81702.4757 703.4405 0.0000 0.0000 24154.9349 -37348.5462 306.9641 -61503.4811 -37289.7866 309.6632 -450.2051 -449.8524 350468.9171 -7.7287 -7.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 894.111 LDB: ============== END OF LOAD BALANCING =============== 894.111 LDB: =============== DONE WITH MIGRATION ================ 894.112 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 894.485 LDB: Largest compute 3172 load 0.041059 is 12.4% of average load 0.329941 LDB: Average compute 0.011259 is 3.4% of average load 0.329941 LDB: TIME 894.488 LOAD: AVG 0.329941 MAX 0.362086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 894.49 LOAD: AVG 0.329941 MAX 0.362086 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 894.492 LOAD: AVG 0.329941 MAX 0.347572 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 894.495 LDB: =============== DONE WITH MIGRATION ================ 894.497 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 175.545 -33.9142 -223.365 -33.9142 174.563 -353.765 -223.365 -353.765 727.381 GPRESSURE: 93000 303.415 63.7052 -180.487 127.062 113.574 -435.385 -110.899 -180.692 757.237 PRESSAVG: 93000 -2.13079 26.5019 -17.3275 26.5019 4.2266 9.26693 -17.3275 9.26693 -7.38858 GPRESSAVG: 93000 0.612025 26.8267 -18.4319 28.2399 3.20541 9.06831 -14.8422 9.78102 -7.99788 TIMING: 93000 CPU: 875.147, 0.00942/step Wall: 875.147, 0.00942/step, 0.0183167 hours remaining, 3835.207031 MB of memory in use. ENERGY: 93000 1865.8191 10327.6635 6898.5719 104.1227 -81435.7241 596.2962 0.0000 0.0000 24572.6689 -37070.5817 312.2727 -61643.2506 -36702.8407 307.4778 359.1634 391.4087 348271.1918 -1.7643 -1.3935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 668.326 25.6028 -100.133 25.6028 -63.6183 -17.8212 -100.133 -17.8212 324.904 GPRESSURE: 93500 746.575 155.863 -97.5379 70.8862 -55.2505 95.0618 138.2 -105.984 298.105 PRESSAVG: 93500 -7.18398 16.7219 -0.831409 16.7219 2.40175 -15.0053 -0.831409 -15.0053 16.7229 GPRESSAVG: 93500 -8.13637 18.2317 -0.608379 17.444 2.95971 -16.3823 1.06875 -13.6106 15.6165 TIMING: 93500 CPU: 879.785, 0.00927447/step Wall: 879.785, 0.00927447/step, 0.0167456 hours remaining, 3835.207031 MB of memory in use. ENERGY: 93500 1877.9491 10369.2020 6960.3167 94.0644 -81548.8031 576.3334 0.0000 0.0000 24410.5659 -37260.3716 310.2126 -61670.9376 -37120.7400 309.8261 309.8707 329.8100 348788.6750 3.9802 3.4800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES 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 -373.803 483.147 30.7255 483.147 -297.81 185.977 30.7255 185.977 -101.331 GPRESSURE: 94000 -331.641 374.393 61.756 468.66 -327.626 174.481 82.4605 418.408 -64.5477 PRESSAVG: 94000 5.25058 54.2098 -12.7123 54.2098 8.7154 -22.4691 -12.7123 -22.4691 -5.02811 GPRESSAVG: 94000 5.80807 55.1477 -13.2307 52.3213 9.63431 -23.2106 -12.615 -22.2877 -3.5921 TIMING: 94000 CPU: 884.54, 0.00951137/step Wall: 884.54, 0.00951137/step, 0.0158523 hours remaining, 3835.207031 MB of memory in use. ENERGY: 94000 1862.5399 10388.8288 6863.8416 91.9377 -81500.1333 679.9938 0.0000 0.0000 24245.9448 -37367.0467 308.1206 -61612.9915 -37126.5127 309.6066 -257.6482 -241.2717 350324.4596 2.9793 3.9501 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 541.739 -13.0434 131.187 -13.0434 840.769 -73.2963 131.187 -73.2963 -10.4918 GPRESSURE: 94500 545.659 66.8304 37.8427 48.8005 656.064 -116.137 55.4506 -101.106 184.298 PRESSAVG: 94500 7.91985 12.2019 -27.4406 12.2019 7.71501 -29.1769 -27.4406 -29.1769 17.9217 GPRESSAVG: 94500 9.91088 13.2089 -27.4181 11.5945 6.66648 -29.3824 -27.3713 -30.5884 17.7436 TIMING: 94500 CPU: 889.229, 0.00937672/step Wall: 889.229, 0.00937672/step, 0.0143255 hours remaining, 3835.207031 MB of memory in use. ENERGY: 94500 1927.6615 10350.5285 6958.1956 85.8391 -81721.4954 773.9132 0.0000 0.0000 24555.9823 -37069.3752 312.0606 -61625.3574 -36857.9799 308.8633 457.3385 462.0069 349865.8452 11.1855 11.4403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 909.158 LDB: ============== END OF LOAD BALANCING =============== 909.158 LDB: =============== DONE WITH MIGRATION ================ 909.159 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 909.529 LDB: Largest compute 3128 load 0.043947 is 13.3% of average load 0.329763 LDB: Average compute 0.011255 is 3.4% of average load 0.329763 LDB: TIME 909.533 LOAD: AVG 0.329763 MAX 0.358947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 909.534 LOAD: AVG 0.329763 MAX 0.358947 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 909.537 LOAD: AVG 0.329763 MAX 0.347023 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 909.54 LDB: =============== DONE WITH MIGRATION ================ 909.541 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 291.931 154.86 -210.356 154.86 -311.931 -49.4973 -210.356 -49.4973 396.84 GPRESSURE: 95000 221.914 96.8203 -357.568 229.437 -188.237 9.2521 145.593 -115.332 376.59 PRESSAVG: 95000 0.724928 12.6489 38.3708 12.6489 -4.50494 5.90274 38.3708 5.90274 1.16694 GPRESSAVG: 95000 0.256277 14.1284 37.55 11.3124 -2.92838 4.20129 38.4791 5.48261 1.85009 TIMING: 95000 CPU: 893.907, 0.00935615/step Wall: 893.907, 0.00935615/step, 0.0129947 hours remaining, 3835.207031 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 1894.3034 10468.0903 6863.2192 87.6867 -81355.5606 571.6569 0.0000 0.0000 24552.3784 -36918.2257 312.0148 -61470.6041 -36812.4576 310.9493 125.6133 136.7558 350333.7633 -0.8710 -0.2740 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 487.468 474.179 7.70328 474.179 64.1312 212.638 7.70328 212.638 275.176 GPRESSURE: 95500 464.99 433.956 13.7297 394.05 107.603 187.671 176.244 119.04 310.839 PRESSAVG: 95500 6.46187 36.4822 -49.0738 36.4822 -9.383 -16.1688 -49.0738 -16.1688 5.88147 GPRESSAVG: 95500 5.86829 35.9349 -49.0791 36.1523 -9.5855 -16.599 -47.6491 -16.797 5.25585 TIMING: 95500 CPU: 898.556, 0.00929762/step Wall: 898.556, 0.00929762/step, 0.011622 hours remaining, 3835.207031 MB of memory in use. ENERGY: 95500 1838.8185 10553.5546 6898.2087 91.4130 -81195.3256 524.5172 0.0000 0.0000 24579.4934 -36709.3202 312.3594 -61288.8137 -36434.1883 311.0806 275.5920 294.4777 349622.4957 0.9868 0.5129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -187.12 -71.137 -315.579 -71.137 2.40254 129.694 -315.579 129.694 447.345 GPRESSURE: 96000 -97.2868 28.4232 -285.195 -132.299 137.626 200.34 -323.223 -40.9559 325.605 PRESSAVG: 96000 1.77946 -28.6176 21.821 -28.6176 9.25801 37.4765 21.821 37.4765 2.87062 GPRESSAVG: 96000 2.78781 -30.0407 20.9948 -27.7088 9.53893 36.838 21.578 38.508 3.52225 TIMING: 96000 CPU: 903.162, 0.00921363/step Wall: 903.162, 0.00921363/step, 0.0102374 hours remaining, 3835.207031 MB of memory in use. ENERGY: 96000 1910.1822 10492.0877 6969.7790 104.8776 -81392.7690 498.4387 0.0000 0.0000 24468.8991 -36948.5046 310.9540 -61417.4038 -36732.3797 311.2307 87.5428 121.9814 349101.3883 4.6360 5.2830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 924.019 LDB: ============== END OF LOAD BALANCING =============== 924.02 LDB: =============== DONE WITH MIGRATION ================ 924.021 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 924.393 LDB: Largest compute 766 load 0.042552 is 12.9% of average load 0.330501 LDB: Average compute 0.011253 is 3.4% of average load 0.330501 LDB: TIME 924.396 LOAD: AVG 0.330501 MAX 0.364703 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 924.398 LOAD: AVG 0.330501 MAX 0.364703 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 924.401 LOAD: AVG 0.330501 MAX 0.347854 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 924.404 LDB: =============== DONE WITH MIGRATION ================ 924.406 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 215.821 -148.226 -83.7351 -148.226 -335.71 -196.12 -83.7351 -196.12 561.443 GPRESSURE: 96500 126.558 -107.295 -115.21 -226.324 -145.812 -164.607 -41.4667 -66.209 523.89 PRESSAVG: 96500 -0.101554 -54.7515 -52.7304 -54.7515 -19.1843 42.4928 -52.7304 42.4928 -3.95783 GPRESSAVG: 96500 0.708412 -53.2205 -51.8961 -52.5286 -20.8607 45.3126 -52.6929 44.1452 -5.17547 TIMING: 96500 CPU: 907.844, 0.00936235/step Wall: 907.844, 0.00936235/step, 0.00910229 hours remaining, 3835.207031 MB of memory in use. ENERGY: 96500 1957.4947 10456.1926 6897.3110 93.1077 -81512.1252 565.9288 0.0000 0.0000 24473.4878 -37068.6025 311.0123 -61542.0903 -36958.5911 312.2126 147.1847 168.2118 348937.6643 -7.7479 -8.4426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES 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 85.8055 -13.9177 389.066 -13.9177 -353.393 -14.7612 389.066 -14.7612 283.186 GPRESSURE: 97000 86.0069 -45.2981 362.936 -128.118 -160.05 30.1777 172.231 223.285 185.203 PRESSAVG: 97000 -1.11509 -10.6585 33.8169 -10.6585 -11.3136 37.9436 33.8169 37.9436 -15.9953 GPRESSAVG: 97000 0.340635 -10.9393 31.6901 -11.3727 -12.4976 38.724 35.1146 39.9992 -15.7735 TIMING: 97000 CPU: 912.58, 0.00947312/step Wall: 912.58, 0.00947312/step, 0.00789426 hours remaining, 3835.207031 MB of memory in use. ENERGY: 97000 1849.6011 10512.3699 6889.6111 98.7083 -81617.7675 715.2764 0.0000 0.0000 24544.8472 -37007.3536 311.9191 -61552.2007 -36738.4269 310.0914 5.1995 37.0533 348716.5305 -9.4746 -9.3102 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 328.059 161.899 85.7058 161.899 137.391 270.296 85.7058 270.296 380.496 GPRESSURE: 97500 378.441 95.6339 62.9824 133.571 106.131 260.338 8.03831 111.015 367.685 PRESSAVG: 97500 -7.70503 -30.7996 25.8518 -30.7996 -9.83825 34.3036 25.8518 34.3036 -3.83413 GPRESSAVG: 97500 -7.61734 -31.9815 25.8277 -32.6192 -12.6533 32.8537 25.7632 36.2345 -2.46967 TIMING: 97500 CPU: 917.245, 0.00932901/step Wall: 917.245, 0.00932901/step, 0.00647848 hours remaining, 3835.207031 MB of memory in use. ENERGY: 97500 1907.5140 10379.9862 6870.6292 84.4354 -81289.9479 373.2632 0.0000 0.0000 24607.0753 -37067.0446 312.7099 -61674.1199 -36803.2004 310.3569 281.9819 284.0858 347774.5822 -7.1258 -7.5801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 939.028 LDB: ============== END OF LOAD BALANCING =============== 939.028 LDB: =============== DONE WITH MIGRATION ================ 939.029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 939.398 LDB: Largest compute 766 load 0.041037 is 12.4% of average load 0.330371 LDB: Average compute 0.011245 is 3.4% of average load 0.330371 LDB: TIME 939.402 LOAD: AVG 0.330371 MAX 0.36041 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 939.404 LOAD: AVG 0.330371 MAX 0.36041 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 939.406 LOAD: AVG 0.330371 MAX 0.348027 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 939.409 LDB: =============== DONE WITH MIGRATION ================ 939.411 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 -17.2283 50.0425 102.96 50.0425 -340.316 -90.9293 102.96 -90.9293 -922.882 GPRESSURE: 98000 47.8137 -78.3761 78.0671 23.2824 -490.383 21.6942 221.795 24.7817 -772.527 PRESSAVG: 98000 4.97483 -8.21904 21.3473 -8.21904 -5.23696 64.3717 21.3473 64.3717 -4.91317 GPRESSAVG: 98000 5.37463 -8.9693 20.1253 -7.09721 -6.1733 62.4276 19.8572 66.594 -4.79471 TIMING: 98000 CPU: 921.941, 0.00939253/step Wall: 921.941, 0.00939253/step, 0.00521807 hours remaining, 3835.207031 MB of memory in use. ENERGY: 98000 1911.6581 10422.2151 6937.1623 79.2653 -81138.4397 482.5275 0.0000 0.0000 24462.4883 -36843.1232 310.8725 -61305.6115 -36587.3129 309.7056 -426.8088 -405.0322 350532.0510 -1.7251 -1.8645 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 -339.656 10.4124 -187.43 10.4124 -378.883 342.511 -187.43 342.511 -1316.31 GPRESSURE: 98500 -219.409 -48.8072 -253.743 -117.401 -545.96 361.973 -9.77767 424.043 -1211.31 PRESSAVG: 98500 2.51605 -19.4152 12.4027 -19.4152 9.91268 23.7909 12.4027 23.7909 -12.4406 GPRESSAVG: 98500 3.94712 -19.7026 13.4931 -20.6034 8.51811 24.3749 11.6232 24.3961 -12.787 TIMING: 98500 CPU: 926.674, 0.00946543/step Wall: 926.674, 0.00946543/step, 0.00394393 hours remaining, 3835.207031 MB of memory in use. ENERGY: 98500 1959.3029 10570.9990 6903.2465 99.8899 -81379.7817 452.0773 0.0000 0.0000 24231.2421 -37163.0238 307.9338 -61394.2659 -37032.6130 310.8333 -678.2821 -658.8926 351123.8047 -0.0040 -0.1073 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 415.734 30.8931 -103.988 30.8931 416.348 328.723 -103.988 328.723 443.869 GPRESSURE: 99000 490.659 19.9763 -124.875 77.1159 347.492 157.173 68.9037 85.1384 491.541 PRESSAVG: 99000 9.49781 -16.0273 10.261 -16.0273 -8.30782 -49.9792 10.261 -49.9792 -5.85249 GPRESSAVG: 99000 8.37208 -15.0218 10.4789 -16.732 -8.93999 -49.8602 9.67147 -48.894 -6.98251 TIMING: 99000 CPU: 931.366, 0.0093855/step Wall: 931.366, 0.0093855/step, 0.00260708 hours remaining, 3835.207031 MB of memory in use. ENERGY: 99000 1898.5928 10338.8170 6934.5787 97.3689 -81527.7318 664.5954 0.0000 0.0000 24236.8306 -37356.9483 308.0048 -61593.7789 -37295.2683 309.9012 425.3169 443.2304 349896.5376 -1.5542 -2.5168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 954.064 LDB: ============== END OF LOAD BALANCING =============== 954.064 LDB: =============== DONE WITH MIGRATION ================ 954.065 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 954.431 LDB: Largest compute 652 load 0.042586 is 12.9% of average load 0.329497 LDB: Average compute 0.011205 is 3.4% of average load 0.329497 LDB: TIME 954.434 LOAD: AVG 0.329497 MAX 0.35691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3835.21 MB LDB: TIME 954.437 LOAD: AVG 0.329497 MAX 0.35691 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: TIME 954.44 LOAD: AVG 0.329497 MAX 0.347449 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3835.21 MB LDB: ============== END OF LOAD BALANCING =============== 954.442 LDB: =============== DONE WITH MIGRATION ================ 954.445 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 -295.239 -200.912 -189.926 -200.912 -1035.94 -287.563 -189.926 -287.563 -844.929 GPRESSURE: 99500 -398.582 -26.5595 -56.4709 -258.393 -791.653 -320.329 -311.271 -242.88 -842.712 PRESSAVG: 99500 -5.7536 -39.094 11.0697 -39.094 -0.200402 -68.1581 11.0697 -68.1581 -0.457433 GPRESSAVG: 99500 -4.33737 -40.3623 8.4038 -38.7699 -1.68516 -67.9818 10.7869 -67.5265 -0.398088 TIMING: 99500 CPU: 936.008, 0.00928393/step Wall: 936.008, 0.00928393/step, 0.00128943 hours remaining, 3835.207031 MB of memory in use. ENERGY: 99500 1887.1668 10461.3504 6888.3425 79.3124 -81217.6912 422.1760 0.0000 0.0000 24263.3074 -37216.0358 308.3413 -61479.3432 -37055.6262 309.3814 -725.3696 -677.6489 351385.7557 -2.1371 -2.1402 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 -499.869 -379.309 -72.4548 -379.309 -45.1295 72.6948 -72.4548 72.6948 -100.859 GPRESSURE: 100000 -571.277 -413.542 -135.955 -445.647 17.6395 172.82 -131.763 7.68525 -32.0553 PRESSAVG: 100000 3.51784 -16.7382 -9.01052 -16.7382 14.0752 -8.91493 -9.01052 -8.91493 0.0290096 GPRESSAVG: 100000 2.10748 -15.6841 -10.3093 -18.8272 16.2487 -8.08512 -8.57617 -8.662 0.150988 TIMING: 100000 CPU: 940.62, 0.00922425/step Wall: 940.62, 0.00922425/step, 0 hours remaining, 3841.207031 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 1928.6701 10525.5988 6904.9118 84.1665 -81468.9019 569.4816 0.0000 0.0000 24441.5559 -37014.5172 310.6065 -61456.0731 -36865.7140 310.0749 -215.2858 -195.2309 349011.7394 5.8740 6.1691 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: 960.685120 CPUTime: 960.685120 Memory: 3841.207031 MB End of program Application 6228969 resources: utime ~122581s, stime ~453s, Rss ~47948, inblocks ~114125, outblocks ~1039742