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 nid01158 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0809379 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil2.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 84.3902 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 equil2.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil2.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil2 Info: RESTART FILENAME equil2 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0.000114966 -0.000304412 4.98659e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 88 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 1396189787 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil1.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 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: 1.07115 Info: TIME FOR READING PDB FILE: 0.470978 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 = 1.00618 g/cm^3 Info: ATOM DENSITY = 0.103244 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 17.7346 s, 3314.21 MB of memory in use Info: Startup phase 0 took 0.0012579 s, 3314.21 MB of memory in use Info: Startup phase 1 took 0.257464 s, 3323.71 MB of memory in use Info: Startup phase 2 took 0.000494003 s, 3323.71 MB of memory in use Info: Startup phase 3 took 0.000221014 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 -0.0144953 -0.00665602 0.0164778 Info: LARGEST PATCH (50) HAS 491 ATOMS Info: Startup phase 4 took 0.0275459 s, 3330.68 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 0.00718689 s, 3330.68 MB of memory in use Info: Startup phase 6 took 0.00607514 s, 3330.68 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011143 s, 3330.68 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 0.00683498 s, 3330.68 MB of memory in use Info: Startup phase 9 took 0.000252008 s, 3330.68 MB of memory in use Info: Startup phase 10 took 9.10759e-05 s, 3330.68 MB of memory in use Info: Finished startup at 18.0532 s, 3330.68 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 172.708 119.5 207.225 119.5 38.606 84.0086 207.225 84.0086 -412.861 GPRESSURE: 0 165.017 41.1401 246.79 183.66 154.266 99.6663 -21.3855 90.0072 -478.492 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1874.9875 10469.3977 6936.4343 92.3087 -81395.8542 584.8026 0.0000 0.0000 24415.6973 -37022.2260 310.2779 -61437.9233 -36842.4933 310.2779 -67.1823 -53.0695 351108.9131 -67.1823 -53.0695 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 18.1826 LDB: ============== END OF LOAD BALANCING =============== 18.1829 LDB: =============== DONE WITH MIGRATION ================ 18.1845 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.6259 LDB: Largest compute 1246 load 0.109678 is 42.5% of average load 0.257904 LDB: Average compute 0.010756 is 4.2% of average load 0.257904 LDB: Partitioning computes with target load 0.025790 LDB: Partitioning compute 103 with load 0.055992 by 3 LDB: Partitioning compute 586 with load 0.083686 by 4 LDB: Partitioning compute 600 with load 0.028516 by 2 LDB: Partitioning compute 159 with load 0.058674 by 3 LDB: Partitioning compute 1818 with load 0.082682 by 4 LDB: Partitioning compute 116 with load 0.053664 by 3 LDB: Partitioning compute 872 with load 0.092438 by 4 LDB: Partitioning compute 876 with load 0.028894 by 2 LDB: Partitioning compute 886 with load 0.028394 by 2 LDB: Partitioning compute 134 with load 0.073486 by 3 LDB: Partitioning compute 1268 with load 0.098183 by 4 LDB: Partitioning compute 1272 with load 0.027458 by 2 LDB: Partitioning compute 1282 with load 0.028581 by 2 LDB: Partitioning compute 148 with load 0.059757 by 3 LDB: Partitioning compute 1576 with load 0.073648 by 3 LDB: Partitioning compute 102 with load 0.059337 by 3 LDB: Partitioning compute 564 with load 0.091926 by 4 LDB: Partitioning compute 578 with load 0.030138 by 2 LDB: Partitioning compute 92 with load 0.060591 by 3 LDB: Partitioning compute 344 with load 0.093524 by 4 LDB: Partitioning compute 348 with load 0.027751 by 2 LDB: Partitioning compute 358 with load 0.029038 by 2 LDB: Partitioning compute 139 with load 0.061588 by 3 LDB: Partitioning compute 1378 with load 0.091664 by 4 LDB: Partitioning compute 1382 with load 0.026183 by 2 LDB: Partitioning compute 1392 with load 0.026081 by 2 LDB: Partitioning compute 144 with load 0.069095 by 3 LDB: Partitioning compute 1488 with load 0.100409 by 4 LDB: Partitioning compute 1492 with load 0.032541 by 2 LDB: Partitioning compute 1502 with load 0.031229 by 2 LDB: Partitioning compute 107 with load 0.061355 by 3 LDB: Partitioning compute 674 with load 0.095618 by 4 LDB: Partitioning compute 678 with load 0.028094 by 2 LDB: Partitioning compute 688 with load 0.026309 by 2 LDB: Partitioning compute 165 with load 0.057830 by 3 LDB: Partitioning compute 1950 with load 0.085398 by 4 LDB: Partitioning compute 96 with load 0.058690 by 3 LDB: Partitioning compute 432 with load 0.096218 by 4 LDB: Partitioning compute 436 with load 0.029984 by 2 LDB: Partitioning compute 446 with load 0.031118 by 2 LDB: Partitioning compute 89 with load 0.059145 by 3 LDB: Partitioning compute 278 with load 0.085975 by 4 LDB: Partitioning compute 292 with load 0.027947 by 2 LDB: Partitioning compute 113 with load 0.061311 by 3 LDB: Partitioning compute 806 with load 0.089911 by 4 LDB: Partitioning compute 810 with load 0.027148 by 2 LDB: Partitioning compute 820 with load 0.033997 by 2 LDB: Partitioning compute 152 with load 0.059647 by 3 LDB: Partitioning compute 1664 with load 0.091483 by 4 LDB: Partitioning compute 1668 with load 0.027515 by 2 LDB: Partitioning compute 1678 with load 0.026930 by 2 LDB: Partitioning compute 110 with load 0.058654 by 3 LDB: Partitioning compute 740 with load 0.086976 by 4 LDB: Partitioning compute 754 with load 0.029526 by 2 LDB: Partitioning compute 104 with load 0.062165 by 3 LDB: Partitioning compute 608 with load 0.098704 by 4 LDB: Partitioning compute 612 with load 0.031808 by 2 LDB: Partitioning compute 622 with load 0.031516 by 2 LDB: Partitioning compute 117 with load 0.062832 by 3 LDB: Partitioning compute 894 with load 0.083175 by 4 LDB: Partitioning compute 908 with load 0.026726 by 2 LDB: Partitioning compute 131 with load 0.066346 by 3 LDB: Partitioning compute 1202 with load 0.094218 by 4 LDB: Partitioning compute 1216 with load 0.029129 by 2 LDB: Partitioning compute 87 with load 0.064230 by 3 LDB: Partitioning compute 234 with load 0.083094 by 4 LDB: Partitioning compute 238 with load 0.025844 by 2 LDB: Partitioning compute 248 with load 0.032113 by 2 LDB: Partitioning compute 128 with load 0.060967 by 3 LDB: Partitioning compute 1136 with load 0.091140 by 4 LDB: Partitioning compute 136 with load 0.062661 by 3 LDB: Partitioning compute 1312 with load 0.091108 by 4 LDB: Partitioning compute 1316 with load 0.026130 by 2 LDB: Partitioning compute 1326 with load 0.026664 by 2 LDB: Partitioning compute 138 with load 0.066491 by 3 LDB: Partitioning compute 1356 with load 0.101753 by 4 LDB: Partitioning compute 1360 with load 0.027378 by 2 LDB: Partitioning compute 1370 with load 0.029145 by 2 LDB: Partitioning compute 157 with load 0.052032 by 3 LDB: Partitioning compute 1774 with load 0.070272 by 3 LDB: Partitioning compute 166 with load 0.054240 by 3 LDB: Partitioning compute 1972 with load 0.077669 by 4 LDB: Partitioning compute 101 with load 0.065719 by 3 LDB: Partitioning compute 542 with load 0.095949 by 4 LDB: Partitioning compute 546 with load 0.032053 by 2 LDB: Partitioning compute 556 with load 0.036138 by 2 LDB: Partitioning compute 114 with load 0.049427 by 2 LDB: Partitioning compute 828 with load 0.077375 by 4 LDB: Partitioning compute 842 with load 0.025893 by 2 LDB: Partitioning compute 122 with load 0.062192 by 3 LDB: Partitioning compute 1004 with load 0.096045 by 4 LDB: Partitioning compute 1008 with load 0.026093 by 2 LDB: Partitioning compute 1018 with load 0.028826 by 2 LDB: Partitioning compute 145 with load 0.063205 by 3 LDB: Partitioning compute 1510 with load 0.099657 by 4 LDB: Partitioning compute 1514 with load 0.033854 by 2 LDB: Partitioning compute 1524 with load 0.027650 by 2 LDB: Partitioning compute 143 with load 0.056211 by 3 LDB: Partitioning compute 1466 with load 0.089322 by 4 LDB: Partitioning compute 90 with load 0.061487 by 3 LDB: Partitioning compute 300 with load 0.088590 by 4 LDB: Partitioning compute 304 with load 0.027056 by 2 LDB: Partitioning compute 314 with load 0.031743 by 2 LDB: Partitioning compute 164 with load 0.062739 by 3 LDB: Partitioning compute 1928 with load 0.087521 by 4 LDB: Partitioning compute 1942 with load 0.030537 by 2 LDB: Partitioning compute 97 with load 0.060494 by 3 LDB: Partitioning compute 454 with load 0.081840 by 4 LDB: Partitioning compute 458 with load 0.025988 by 2 LDB: Partitioning compute 468 with load 0.030882 by 2 LDB: Partitioning compute 88 with load 0.054388 by 3 LDB: Partitioning compute 256 with load 0.090785 by 4 LDB: Partitioning compute 260 with load 0.031347 by 2 LDB: Partitioning compute 270 with load 0.030636 by 2 LDB: Partitioning compute 111 with load 0.061670 by 3 LDB: Partitioning compute 762 with load 0.080801 by 4 LDB: Partitioning compute 766 with load 0.026702 by 2 LDB: Partitioning compute 776 with load 0.029700 by 2 LDB: Partitioning compute 109 with load 0.060864 by 3 LDB: Partitioning compute 718 with load 0.086893 by 4 LDB: Partitioning compute 124 with load 0.065256 by 3 LDB: Partitioning compute 1048 with load 0.094884 by 4 LDB: Partitioning compute 1052 with load 0.028151 by 2 LDB: Partitioning compute 1062 with load 0.029413 by 2 LDB: Partitioning compute 130 with load 0.060602 by 3 LDB: Partitioning compute 1180 with load 0.093447 by 4 LDB: Partitioning compute 1194 with load 0.026033 by 2 LDB: Partitioning compute 155 with load 0.059722 by 3 LDB: Partitioning compute 1730 with load 0.079777 by 4 LDB: Partitioning compute 151 with load 0.051100 by 2 LDB: Partitioning compute 1642 with load 0.074506 by 3 LDB: Partitioning compute 167 with load 0.055011 by 3 LDB: Partitioning compute 1994 with load 0.081510 by 4 LDB: Partitioning compute 95 with load 0.071824 by 3 LDB: Partitioning compute 410 with load 0.098988 by 4 LDB: Partitioning compute 414 with load 0.029181 by 2 LDB: Partitioning compute 424 with load 0.032142 by 2 LDB: Partitioning compute 160 with load 0.054299 by 3 LDB: Partitioning compute 1840 with load 0.083749 by 4 LDB: Partitioning compute 137 with load 0.063878 by 3 LDB: Partitioning compute 1334 with load 0.089931 by 4 LDB: Partitioning compute 1338 with load 0.027490 by 2 LDB: Partitioning compute 146 with load 0.061180 by 3 LDB: Partitioning compute 1532 with load 0.081422 by 4 LDB: Partitioning compute 1536 with load 0.027947 by 2 LDB: Partitioning compute 1546 with load 0.029429 by 2 LDB: Partitioning compute 158 with load 0.052735 by 3 LDB: Partitioning compute 1796 with load 0.082788 by 4 LDB: Partitioning compute 1810 with load 0.027960 by 2 LDB: Partitioning compute 99 with load 0.056489 by 3 LDB: Partitioning compute 498 with load 0.084273 by 4 LDB: Partitioning compute 502 with load 0.027481 by 2 LDB: Partitioning compute 512 with load 0.029676 by 2 LDB: Partitioning compute 123 with load 0.058861 by 3 LDB: Partitioning compute 1026 with load 0.082718 by 4 LDB: Partitioning compute 1030 with load 0.025984 by 2 LDB: Partitioning compute 1040 with load 0.027673 by 2 LDB: Partitioning compute 118 with load 0.062933 by 3 LDB: Partitioning compute 916 with load 0.084743 by 4 LDB: Partitioning compute 930 with load 0.026164 by 2 LDB: Partitioning compute 153 with load 0.063088 by 3 LDB: Partitioning compute 1686 with load 0.086356 by 4 LDB: Partitioning compute 1690 with load 0.028475 by 2 LDB: Partitioning compute 1700 with load 0.026984 by 2 LDB: Partitioning compute 125 with load 0.051882 by 3 LDB: Partitioning compute 1070 with load 0.084862 by 4 LDB: Partitioning compute 132 with load 0.071776 by 3 LDB: Partitioning compute 1224 with load 0.107666 by 5 LDB: Partitioning compute 1228 with load 0.031128 by 2 LDB: Partitioning compute 1238 with load 0.030957 by 2 LDB: Partitioning compute 91 with load 0.059869 by 3 LDB: Partitioning compute 322 with load 0.088860 by 4 LDB: Partitioning compute 326 with load 0.028183 by 2 LDB: Partitioning compute 336 with load 0.030455 by 2 LDB: Partitioning compute 112 with load 0.057150 by 3 LDB: Partitioning compute 784 with load 0.082717 by 4 LDB: Partitioning compute 162 with load 0.059924 by 3 LDB: Partitioning compute 1884 with load 0.083514 by 4 LDB: Partitioning compute 1888 with load 0.027717 by 2 LDB: Partitioning compute 126 with load 0.062890 by 3 LDB: Partitioning compute 1092 with load 0.089286 by 4 LDB: Partitioning compute 1096 with load 0.026650 by 2 LDB: Partitioning compute 1106 with load 0.027669 by 2 LDB: Partitioning compute 156 with load 0.054006 by 3 LDB: Partitioning compute 1752 with load 0.075886 by 3 LDB: Partitioning compute 149 with load 0.051508 by 2 LDB: Partitioning compute 1598 with load 0.080345 by 4 LDB: Partitioning compute 86 with load 0.064485 by 3 LDB: Partitioning compute 212 with load 0.107309 by 5 LDB: Partitioning compute 216 with load 0.027011 by 2 LDB: Partitioning compute 226 with load 0.031310 by 2 LDB: Partitioning compute 108 with load 0.060486 by 3 LDB: Partitioning compute 696 with load 0.092807 by 4 LDB: Partitioning compute 700 with load 0.027994 by 2 LDB: Partitioning compute 710 with load 0.030199 by 2 LDB: Partitioning compute 147 with load 0.056824 by 3 LDB: Partitioning compute 1554 with load 0.088002 by 4 LDB: Partitioning compute 1558 with load 0.026588 by 2 LDB: Partitioning compute 1568 with load 0.027969 by 2 LDB: Partitioning compute 93 with load 0.059487 by 3 LDB: Partitioning compute 366 with load 0.092566 by 4 LDB: Partitioning compute 370 with load 0.026783 by 2 LDB: Partitioning compute 380 with load 0.030693 by 2 LDB: Partitioning compute 105 with load 0.057438 by 3 LDB: Partitioning compute 630 with load 0.095381 by 4 LDB: Partitioning compute 634 with load 0.028152 by 2 LDB: Partitioning compute 644 with load 0.026689 by 2 LDB: Partitioning compute 141 with load 0.059416 by 3 LDB: Partitioning compute 1422 with load 0.093668 by 4 LDB: Partitioning compute 1426 with load 0.030614 by 2 LDB: Partitioning compute 1436 with load 0.026376 by 2 LDB: Partitioning compute 135 with load 0.061991 by 3 LDB: Partitioning compute 1290 with load 0.088742 by 4 LDB: Partitioning compute 1304 with load 0.025998 by 2 LDB: Partitioning compute 120 with load 0.063539 by 3 LDB: Partitioning compute 960 with load 0.100652 by 4 LDB: Partitioning compute 964 with load 0.031848 by 2 LDB: Partitioning compute 974 with load 0.030170 by 2 LDB: Partitioning compute 84 with load 0.067149 by 3 LDB: Partitioning compute 168 with load 0.103181 by 5 LDB: Partitioning compute 172 with load 0.030651 by 2 LDB: Partitioning compute 182 with load 0.033422 by 2 LDB: Partitioning compute 150 with load 0.049423 by 2 LDB: Partitioning compute 1620 with load 0.070423 by 3 LDB: Partitioning compute 142 with load 0.059502 by 3 LDB: Partitioning compute 1444 with load 0.084928 by 4 LDB: Partitioning compute 1458 with load 0.026558 by 2 LDB: Partitioning compute 127 with load 0.059706 by 3 LDB: Partitioning compute 1114 with load 0.087873 by 4 LDB: Partitioning compute 1118 with load 0.031036 by 2 LDB: Partitioning compute 1128 with load 0.027002 by 2 LDB: Partitioning compute 106 with load 0.061399 by 3 LDB: Partitioning compute 652 with load 0.085435 by 4 LDB: Partitioning compute 666 with load 0.025938 by 2 LDB: Partitioning compute 161 with load 0.063772 by 3 LDB: Partitioning compute 1862 with load 0.095908 by 4 LDB: Partitioning compute 1876 with load 0.028638 by 2 LDB: Partitioning compute 98 with load 0.065167 by 3 LDB: Partitioning compute 476 with load 0.088159 by 4 LDB: Partitioning compute 490 with load 0.033331 by 2 LDB: Partitioning compute 140 with load 0.057374 by 3 LDB: Partitioning compute 1400 with load 0.082689 by 4 LDB: Partitioning compute 1414 with load 0.027829 by 2 LDB: Partitioning compute 119 with load 0.062169 by 3 LDB: Partitioning compute 938 with load 0.084337 by 4 LDB: Partitioning compute 942 with load 0.027040 by 2 LDB: Partitioning compute 952 with load 0.026897 by 2 LDB: Partitioning compute 85 with load 0.061815 by 3 LDB: Partitioning compute 190 with load 0.096112 by 4 LDB: Partitioning compute 194 with load 0.029439 by 2 LDB: Partitioning compute 204 with load 0.032002 by 2 LDB: Partitioning compute 100 with load 0.065538 by 3 LDB: Partitioning compute 520 with load 0.101625 by 4 LDB: Partitioning compute 524 with load 0.028365 by 2 LDB: Partitioning compute 534 with load 0.035019 by 2 LDB: Partitioning compute 121 with load 0.062033 by 3 LDB: Partitioning compute 982 with load 0.097443 by 4 LDB: Partitioning compute 986 with load 0.028219 by 2 LDB: Partitioning compute 163 with load 0.058233 by 3 LDB: Partitioning compute 1906 with load 0.081598 by 4 LDB: Partitioning compute 1920 with load 0.027493 by 2 LDB: Partitioning compute 115 with load 0.057076 by 3 LDB: Partitioning compute 850 with load 0.077355 by 3 LDB: Partitioning compute 854 with load 0.026504 by 2 LDB: Partitioning compute 129 with load 0.067162 by 3 LDB: Partitioning compute 1158 with load 0.101596 by 4 LDB: Partitioning compute 1162 with load 0.032018 by 2 LDB: Partitioning compute 1172 with load 0.027554 by 2 LDB: Partitioning compute 94 with load 0.054400 by 3 LDB: Partitioning compute 388 with load 0.088502 by 4 LDB: Partitioning compute 402 with load 0.026542 by 2 LDB: Partitioning compute 154 with load 0.061586 by 3 LDB: Partitioning compute 1708 with load 0.093881 by 4 LDB: Partitioning compute 1712 with load 0.030275 by 2 LDB: Partitioning compute 1722 with load 0.026045 by 2 LDB: Partitioning compute 133 with load 0.068035 by 3 LDB: Partitioning compute 1246 with load 0.109678 by 5 LDB: Partitioning compute 1250 with load 0.027243 by 2 LDB: Partitioning compute 1260 with load 0.029501 by 2 LDB: Increased migratable compute count from 2352 to 2877 LDB: Largest unpartitionable compute is 0.016040 LDB: ============== END OF LOAD BALANCING =============== 18.6306 LDB: =============== DONE WITH MIGRATION ================ 18.6363 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.013834 s/step 0.0800578 days/ns 3330.68 MB memory LDB: ============= START OF LOAD BALANCING ============== 18.7497 LDB: ============== END OF LOAD BALANCING =============== 18.7499 LDB: =============== DONE WITH MIGRATION ================ 18.7508 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19.1927 LDB: Largest compute 744 load 0.027887 is 10.9% of average load 0.256628 LDB: Average compute 0.008756 is 3.4% of average load 0.256628 LDB: TIME 19.1948 LOAD: AVG 0.256628 MAX 0.44125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3330.68 MB LDB: TIME 19.2042 LOAD: AVG 0.256628 MAX 0.305686 PROXIES: TOTAL 1012 MAXPE 17 MAXPATCH 16 TorusLB MEM: 3330.68 MB LDB: ============== END OF LOAD BALANCING =============== 19.2114 LDB: =============== DONE WITH MIGRATION ================ 19.2166 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0137586 s/step 0.0796214 days/ns 3348.68 MB memory LDB: ============= START OF LOAD BALANCING ============== 19.628 LDB: Largest compute 744 load 0.038571 is 11.7% of average load 0.329423 LDB: Average compute 0.011405 is 3.5% of average load 0.329423 LDB: TIME 19.6302 LOAD: AVG 0.329423 MAX 0.405487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3366.68 MB LDB: TIME 19.6322 LOAD: AVG 0.329423 MAX 0.405487 PROXIES: TOTAL 1012 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3366.68 MB LDB: TIME 19.6721 LOAD: AVG 0.329423 MAX 0.347305 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3366.68 MB LDB: ============== END OF LOAD BALANCING =============== 19.6762 LDB: =============== DONE WITH MIGRATION ================ 19.6789 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0103014 s/step 0.0596147 days/ns 3384.68 MB memory LDB: ============= START OF LOAD BALANCING ============== 20.0854 LDB: Largest compute 1206 load 0.037712 is 11.2% of average load 0.335643 LDB: Average compute 0.011474 is 3.4% of average load 0.335643 LDB: TIME 20.0884 LOAD: AVG 0.335643 MAX 0.391381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3390.68 MB LDB: TIME 20.0897 LOAD: AVG 0.335643 MAX 0.391381 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3390.68 MB LDB: TIME 20.1018 LOAD: AVG 0.335643 MAX 0.353835 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3390.68 MB LDB: ============== END OF LOAD BALANCING =============== 20.1047 LDB: =============== DONE WITH MIGRATION ================ 20.1069 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0100505 s/step 0.0581628 days/ns 3390.68 MB memory Info: Benchmark time: 128 CPUs 0.0093938 s/step 0.0543623 days/ns 3390.68 MB memory Info: Benchmark time: 128 CPUs 0.00939005 s/step 0.0543406 days/ns 3390.68 MB memory REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -97.7716 -28.0249 -147.495 -28.0249 244.589 345.509 -147.495 345.509 -242.704 GPRESSURE: 500 -40.311 -6.49787 -183.292 -89.5801 196.375 326.562 -254.753 164.271 -182.991 PRESSAVG: 500 -43.6052 -74.0322 -7.07868 -74.0322 3.94456 -9.27248 -7.07868 -9.27248 15.7702 GPRESSAVG: 500 -42.3697 -75.532 -7.70294 -74.4057 5.41785 -11.2378 -6.29651 -7.87442 15.8556 TIMING: 500 CPU: 5.28705, 0.0104798/step Wall: 5.28705, 0.0104798/step, 0.289649 hours remaining, 3534.679688 MB of memory in use. ENERGY: 500 1962.6168 10418.0650 6972.6797 83.2826 -81372.2423 600.7214 0.0000 0.0000 24467.4930 -36867.3838 310.9361 -61334.8768 -36666.2889 310.5517 -31.9622 -8.9758 350595.7806 -7.9635 -7.0321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.004 seconds, 3534.680 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 3534.680 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 81.7084 36.1915 289.833 36.1915 -19.544 -215.181 289.833 -215.181 -676.965 GPRESSURE: 1000 111.289 41.8808 325.478 112.794 20.0684 18.5246 175.63 -220.886 -670.293 PRESSAVG: 1000 -65.3079 -51.6523 2.31851 -51.6523 53.2224 24.4777 2.31851 24.4777 -0.870936 GPRESSAVG: 1000 -65.1416 -53.229 3.26661 -48.9079 53.8823 23.604 2.16144 24.6828 0.627525 TIMING: 1000 CPU: 10.0343, 0.0094946/step Wall: 10.0343, 0.0094946/step, 0.261101 hours remaining, 3582.679688 MB of memory in use. ENERGY: 1000 1904.6403 10469.3263 6949.7255 91.1341 -81454.4780 736.7400 0.0000 0.0000 24414.2129 -36888.6990 310.2590 -61302.9119 -36795.2939 311.3614 -204.9336 -179.6454 350083.0034 -4.3188 -3.5439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 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, 3582.680 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 3582.680 MB of memory in use WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.027 seconds, 3612.680 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, 3612.680 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -407.212 -110.909 154.262 -110.909 -393.217 133.093 154.262 133.093 231.629 GPRESSURE: 1500 -289.465 -103.69 132.963 -30.4837 -357.584 260.27 91.6786 97.5408 211.647 PRESSAVG: 1500 -82.3417 -69.5292 36.6319 -69.5292 -4.46075 4.33306 36.6319 4.33306 7.81339 GPRESSAVG: 1500 -85.0621 -69.647 36.342 -71.1093 -4.88033 5.5569 35.1658 4.2342 9.78672 TIMING: 1500 CPU: 14.8207, 0.00957273/step Wall: 14.8207, 0.00957272/step, 0.26192 hours remaining, 3612.679688 MB of memory in use. ENERGY: 1500 1851.7498 10534.6596 6910.5427 96.2558 -81114.1916 407.6207 0.0000 0.0000 24380.3037 -36933.0594 309.8281 -61313.3631 -36810.2835 311.0348 -189.6000 -145.1341 349220.5104 -26.3297 -26.7186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 34.9522 LDB: ============== END OF LOAD BALANCING =============== 34.9524 LDB: =============== DONE WITH MIGRATION ================ 34.9533 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35.3356 LDB: Largest compute 3316 load 0.040811 is 12.4% of average load 0.330246 LDB: Average compute 0.011233 is 3.4% of average load 0.330246 LDB: TIME 35.3378 LOAD: AVG 0.330246 MAX 0.370386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3612.68 MB LDB: TIME 35.34 LOAD: AVG 0.330246 MAX 0.370386 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3612.68 MB LDB: TIME 35.3462 LOAD: AVG 0.330246 MAX 0.348166 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3612.68 MB LDB: ============== END OF LOAD BALANCING =============== 35.3486 LDB: =============== DONE WITH MIGRATION ================ 35.3508 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, 3642.680 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, 3642.680 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -196.029 -255.601 158.841 -255.601 13.1568 -171.166 158.841 -171.166 534.535 GPRESSURE: 2000 -143.515 -270.009 83.8439 -298.549 -67.1151 -3.37722 4.16033 -238.483 618.561 PRESSAVG: 2000 -64.8691 -60.3595 5.08155 -60.3595 32.1657 -7.57843 5.08155 -7.57843 9.7353 GPRESSAVG: 2000 -64.4609 -59.7652 3.49698 -61.0415 31.3669 -6.4011 5.24538 -8.20468 10.6656 TIMING: 2000 CPU: 19.5687, 0.009496/step Wall: 19.5687, 0.009496/step, 0.258502 hours remaining, 3642.679688 MB of memory in use. ENERGY: 2000 1921.7964 10629.6035 6865.1774 91.2739 -81004.5916 536.2026 0.0000 0.0000 24219.4313 -36741.1065 307.7837 -60960.5377 -36597.0822 310.4120 117.2207 135.9769 349313.7747 -7.6560 -7.4761 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, 3654.680 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, 3654.680 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 57.8274 249.655 70.5276 249.655 188.651 -757.201 70.5276 -757.201 -527.009 GPRESSURE: 2500 32.9192 457.608 54.638 170.771 128.169 -459.517 -85.3212 -567.017 -424.056 PRESSAVG: 2500 -93.4647 -18.6546 8.37316 -18.6546 20.2592 -41.2263 8.37316 -41.2263 -6.90779 GPRESSAVG: 2500 -95.1273 -16.094 7.66768 -20.3628 22.2768 -41.2841 6.82682 -42.0187 -6.92494 TIMING: 2500 CPU: 24.3189, 0.00950038/step Wall: 24.3189, 0.00950038/step, 0.257302 hours remaining, 3654.679688 MB of memory in use. ENERGY: 2500 1887.6257 10420.6979 6913.6810 93.0291 -81319.7875 650.4681 0.0000 0.0000 24342.0030 -37012.2826 309.3413 -61354.2857 -36863.9482 311.1233 -93.5102 -87.6560 350411.8856 -26.7044 -26.5918 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 0.004 seconds, 3690.680 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 -16.4917 135.191 -224.587 135.191 55.4373 -141.233 -224.587 -141.233 183.148 GPRESSURE: 3000 -2.30774 27.1295 -187.535 129.781 78.9235 -49.9377 -144.126 -45.0833 318.357 PRESSAVG: 3000 -65.705 -27.9348 -5.7101 -27.9348 -4.20626 -7.60265 -5.7101 -7.60265 0.0225448 GPRESSAVG: 3000 -66.5251 -27.4941 -6.42217 -29.0931 -3.55016 -6.62185 -5.76809 -8.88122 0.407823 TIMING: 3000 CPU: 29.0292, 0.00942063/step Wall: 29.0292, 0.00942063/step, 0.253834 hours remaining, 3690.679688 MB of memory in use. ENERGY: 3000 1927.0404 10392.6486 6951.7751 92.5588 -81090.5993 478.5945 0.0000 0.0000 24485.6779 -36762.3040 311.1672 -61247.9819 -36521.9562 310.9131 74.0313 131.6575 350688.8055 -23.2962 -23.2225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 50.0804 LDB: ============== END OF LOAD BALANCING =============== 50.0806 LDB: =============== DONE WITH MIGRATION ================ 50.0815 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50.4558 LDB: Largest compute 2916 load 0.039977 is 12.1% of average load 0.329975 LDB: Average compute 0.011187 is 3.4% of average load 0.329975 LDB: TIME 50.4581 LOAD: AVG 0.329975 MAX 0.36602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3690.68 MB LDB: TIME 50.4607 LOAD: AVG 0.329975 MAX 0.36602 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3690.68 MB LDB: TIME 50.4674 LOAD: AVG 0.329975 MAX 0.347817 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3690.68 MB LDB: ============== END OF LOAD BALANCING =============== 50.4694 LDB: =============== DONE WITH MIGRATION ================ 50.4722 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, 3702.680 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 25.3286 44.4186 119.071 44.4186 431.059 -80.5838 119.071 -80.5838 -89.5327 GPRESSURE: 3500 37.8801 -20.5481 7.4851 33.1597 277.272 -10.8525 102.107 -202.415 -12.0797 PRESSAVG: 3500 -148.928 -6.2435 -23.0925 -6.2435 35.5793 50.3605 -23.0925 50.3605 10.3537 GPRESSAVG: 3500 -147.503 -5.65917 -23.2644 -7.7439 35.5419 50.1153 -23.3094 50.2709 10.5021 TIMING: 3500 CPU: 33.749, 0.00943958/step Wall: 33.749, 0.00943958/step, 0.253033 hours remaining, 3702.679688 MB of memory in use. ENERGY: 3500 1864.5416 10413.2228 6902.9137 90.5255 -81229.7668 506.4430 0.0000 0.0000 24185.4260 -37266.6943 307.3515 -61452.1202 -37266.2845 310.9759 122.2850 101.0240 350547.7040 -34.3318 -33.8197 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 0.009 seconds, 3708.680 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 -274.158 275.956 -168.213 275.956 -148.705 -64.5293 -168.213 -64.5293 410.426 GPRESSURE: 4000 -155.852 197.701 -207.657 153.31 -124.885 -107.445 -157.428 -226.75 268.95 PRESSAVG: 4000 -81.4253 23.7241 -26.3421 23.7241 26.1895 14.2871 -26.3421 14.2871 16.1725 GPRESSAVG: 4000 -81.0366 24.8749 -25.6588 20.6372 27.4964 15.2426 -27.1494 15.4745 17.2454 TIMING: 4000 CPU: 38.4292, 0.00936037/step Wall: 38.4292, 0.00936037/step, 0.24961 hours remaining, 3708.679688 MB of memory in use. ENERGY: 4000 1887.4615 10343.2115 6915.0619 94.4964 -81203.4679 408.9475 0.0000 0.0000 24093.1875 -37461.1016 306.1794 -61554.2891 -37421.3575 309.4988 -4.1455 -3.9291 349465.2645 -13.0211 -12.0982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3708.680 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 279.884 359.133 401.693 359.133 265.293 427.869 401.693 427.869 -53.6203 GPRESSURE: 4500 267.22 181.507 403.307 542.622 377.198 410.457 300.55 325.507 -103.668 PRESSAVG: 4500 32.5571 67.9194 31.4257 67.9194 21.1425 -4.67191 31.4257 -4.67191 -11.0435 GPRESSAVG: 4500 31.084 66.46 31.5548 69.7558 20.3089 -6.6043 30.4954 -3.74948 -9.63034 TIMING: 4500 CPU: 43.141, 0.00942366/step Wall: 43.141, 0.00942366/step, 0.249989 hours remaining, 3708.679688 MB of memory in use. ENERGY: 4500 1908.3797 10480.0692 6938.6970 92.7632 -81566.6320 747.1013 0.0000 0.0000 24557.7999 -36841.8216 312.0837 -61399.6216 -36504.8487 308.4028 163.8524 180.2502 350485.0619 14.2187 13.9209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 65.1117 LDB: ============== END OF LOAD BALANCING =============== 65.1119 LDB: =============== DONE WITH MIGRATION ================ 65.1128 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65.4854 LDB: Largest compute 732 load 0.041206 is 12.5% of average load 0.329286 LDB: Average compute 0.011191 is 3.4% of average load 0.329286 LDB: TIME 65.4885 LOAD: AVG 0.329286 MAX 0.3591 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3708.68 MB LDB: TIME 65.49 LOAD: AVG 0.329286 MAX 0.3591 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3708.68 MB LDB: TIME 65.494 LOAD: AVG 0.329286 MAX 0.347073 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3708.68 MB LDB: ============== END OF LOAD BALANCING =============== 65.4961 LDB: =============== DONE WITH MIGRATION ================ 65.4978 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 0.005 seconds, 3708.680 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 285.827 261.136 -102.537 261.136 301.095 159.413 -102.537 159.413 644.034 GPRESSURE: 5000 175.29 288.367 -127.958 315.741 312.557 -35.7346 -110.947 84.2538 787.447 PRESSAVG: 5000 1.11931 27.2941 20.8573 27.2941 13.1696 27.472 20.8573 27.472 -6.17643 GPRESSAVG: 5000 1.61747 25.8035 21.6136 28.1412 13.1522 27.7428 22.9701 27.6968 -6.48833 TIMING: 5000 CPU: 47.8517, 0.00942133/step Wall: 47.8517, 0.00942133/step, 0.248619 hours remaining, 3708.679688 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 1870.1325 10477.8285 6955.7440 88.4271 -81746.8021 781.9335 0.0000 0.0000 24572.3017 -37000.4349 312.2680 -61572.7366 -36802.3938 310.4989 410.3188 425.0981 350396.7199 2.7042 2.7604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -416.946 161.636 -63.9032 161.636 135.525 83.6226 -63.9032 83.6226 65.816 GPRESSURE: 5500 -387.741 105.857 -51.4558 227.197 97.5012 15.0203 -237.869 -12.3197 91.7238 PRESSAVG: 5500 -70.7582 16.6917 -1.62467 16.6917 49.1201 87.0007 -1.62467 87.0007 4.3799 GPRESSAVG: 5500 -69.1118 16.5553 -1.65063 17.3442 49.453 85.9467 -1.06407 85.3826 4.90448 TIMING: 5500 CPU: 52.5387, 0.00937405/step Wall: 52.5387, 0.00937405/step, 0.246069 hours remaining, 3708.679688 MB of memory in use. ENERGY: 5500 1930.0958 10376.4636 6919.4827 86.4218 -81634.7604 731.4117 0.0000 0.0000 24187.6886 -37403.1961 307.3803 -61590.8847 -37261.6905 308.9432 -71.8681 -66.1719 350476.8191 -5.7527 -4.9181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 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 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 132.227 -496.045 54.1889 -496.045 -247.247 -2.24979 54.1889 -2.24979 458.331 GPRESSURE: 6000 179.77 -363.956 78.5359 -474.177 -228.928 -229.243 31.006 -134.43 470.413 PRESSAVG: 6000 25.1778 -5.88147 -21.6669 -5.88147 10.2775 19.6645 -21.6669 19.6645 -0.178786 GPRESSAVG: 6000 26.0279 -7.03833 -20.3055 -8.20819 8.24952 19.4301 -23.6406 21.2871 -0.801306 TIMING: 6000 CPU: 57.2604, 0.00944336/step Wall: 57.2604, 0.00944336/step, 0.246577 hours remaining, 3726.679688 MB of memory in use. ENERGY: 6000 1903.1809 10438.9529 6898.3741 81.2403 -81279.4746 602.5224 0.0000 0.0000 24604.1795 -36751.0244 312.6731 -61355.2039 -36357.8138 308.8836 114.4367 140.4182 350326.8985 11.7588 11.1587 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 -356.036 392.478 94.8752 392.478 -243.355 268.939 94.8752 268.939 -628.796 GPRESSURE: 6500 -258.721 337.113 6.52498 436.822 -446.509 238.563 223.246 356.572 -520.008 PRESSAVG: 6500 5.62584 5.8792 -3.46711 5.8792 -39.4267 -37.8727 -3.46711 -37.8727 -18.6873 GPRESSAVG: 6500 7.39903 6.20087 -3.26311 5.37429 -39.6756 -37.4564 -4.07325 -36.9029 -19.0432 TIMING: 6500 CPU: 61.9508, 0.0093808/step Wall: 61.9508, 0.0093808/step, 0.24364 hours remaining, 3732.679688 MB of memory in use. ENERGY: 6500 1879.0814 10431.2729 6959.7788 84.9404 -81327.7732 547.7436 0.0000 0.0000 24162.0121 -37262.9440 307.0540 -61424.9561 -37163.4982 310.4333 -409.3957 -408.4127 350434.8507 -17.4960 -17.1066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 80.1716 LDB: ============== END OF LOAD BALANCING =============== 80.1718 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80.1736 LDB: ============= START OF LOAD BALANCING ============== 80.5487 LDB: Largest compute 1294 load 0.041637 is 12.6% of average load 0.329360 LDB: Average compute 0.011212 is 3.4% of average load 0.329360 LDB: TIME 80.5518 LOAD: AVG 0.32936 MAX 0.367399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3732.68 MB LDB: TIME 80.5532 LOAD: AVG 0.32936 MAX 0.367399 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3732.68 MB LDB: TIME 80.5578 LOAD: AVG 0.32936 MAX 0.347189 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3732.68 MB LDB: ============== END OF LOAD BALANCING =============== 80.5599 LDB: =============== DONE WITH MIGRATION ================ 80.5617 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 -187.376 -189.047 390.214 -189.047 -474.494 -114.447 390.214 -114.447 -126.329 GPRESSURE: 7000 -165.705 -192.651 368.54 -53.7704 -353.817 -134.817 492.858 -64.1588 -206.007 PRESSAVG: 7000 21.1433 -54.2795 19.2025 -54.2795 -20.5128 -36.2373 19.2025 -36.2373 -10.8582 GPRESSAVG: 7000 21.1053 -53.7165 19.1992 -55.024 -18.3282 -36.2962 20.3384 -34.659 -9.61484 TIMING: 7000 CPU: 66.663, 0.00942446/step Wall: 66.663, 0.00942446/step, 0.243465 hours remaining, 3732.679688 MB of memory in use. ENERGY: 7000 1889.7180 10477.5369 6920.9818 85.4732 -81376.0055 508.3297 0.0000 0.0000 24348.2803 -37145.6856 309.4211 -61493.9659 -36972.1429 309.3838 -262.7330 -241.8433 349436.2577 -3.4092 -2.2793 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 -226.771 -301.853 -71.0926 -301.853 206.215 14.5434 -71.0926 14.5434 -490.72 GPRESSURE: 7500 -138.603 -236.224 18.1973 -98.1051 289.424 -42.5521 -29.9333 266.756 -552.885 PRESSAVG: 7500 -3.30916 -12.7873 13.5608 -12.7873 -25.5944 -1.02064 13.5608 -1.02064 -10.2318 GPRESSAVG: 7500 -1.75583 -13.0217 15.0689 -13.258 -25.8713 -3.1178 14.9268 0.258287 -10.4747 TIMING: 7500 CPU: 71.3827, 0.00943946/step Wall: 71.3827, 0.00943946/step, 0.242542 hours remaining, 3732.679688 MB of memory in use. ENERGY: 7500 1927.4526 10481.0976 6958.6716 85.5578 -81320.0569 550.9670 0.0000 0.0000 24332.2393 -36984.0711 309.2173 -61316.3104 -36770.6526 310.4556 -170.4252 -134.0213 349851.7108 -13.0451 -12.7006 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 208.515 250.252 -16.1194 250.252 197.496 281.01 -16.1194 281.01 69.6254 GPRESSURE: 8000 361.436 211.066 26.6778 181.954 84.8521 324.003 84.3368 113.859 90.2281 PRESSAVG: 8000 125.567 -32.3548 44.3761 -32.3548 97.5411 -13.1847 44.3761 -13.1847 -2.1414 GPRESSAVG: 8000 125.038 -33.3566 43.9409 -36.1602 97.4237 -14.27 44.0565 -12.645 -1.68675 TIMING: 8000 CPU: 76.1025, 0.00943955/step Wall: 76.1025, 0.00943955/step, 0.241233 hours remaining, 3738.679688 MB of memory in use. ENERGY: 8000 1898.6148 10396.8991 6978.4491 90.3616 -81254.2185 548.9703 0.0000 0.0000 24308.8231 -37032.1004 308.9197 -61340.9236 -36855.4313 310.8309 158.5458 178.8388 349525.6762 73.6554 73.5917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 95.2656 LDB: ============== END OF LOAD BALANCING =============== 95.2657 LDB: =============== DONE WITH MIGRATION ================ 95.2667 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 95.6457 LDB: Largest compute 1294 load 0.040281 is 12.2% of average load 0.330036 LDB: Average compute 0.011217 is 3.4% of average load 0.330036 LDB: TIME 95.649 LOAD: AVG 0.330036 MAX 0.361402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.68 MB LDB: TIME 95.6507 LOAD: AVG 0.330036 MAX 0.361402 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3738.68 MB LDB: TIME 95.6555 LOAD: AVG 0.330036 MAX 0.347937 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3738.68 MB LDB: ============== END OF LOAD BALANCING =============== 95.6576 LDB: =============== DONE WITH MIGRATION ================ 95.66 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 310.523 -199.527 -138.569 -199.527 61.6469 133.088 -138.569 133.088 -391.28 GPRESSURE: 8500 262.536 -69.4302 -56.3993 -416.909 36.8676 119.662 -211.068 -125.829 -272.574 PRESSAVG: 8500 112.269 -3.01005 -8.92505 -3.01005 73.7079 40.3685 -8.92505 40.3685 2.851 GPRESSAVG: 8500 112.854 -3.03408 -7.90012 -2.83373 73.7554 39.0126 -8.73043 39.833 2.90962 TIMING: 8500 CPU: 80.8112, 0.00941731/step Wall: 80.8112, 0.00941731/step, 0.239357 hours remaining, 3738.679688 MB of memory in use. ENERGY: 8500 1912.3384 10493.5779 6961.0376 89.7752 -81516.8842 670.4939 0.0000 0.0000 24101.0714 -37288.5898 306.2796 -61389.6612 -37300.5297 310.7125 -6.3701 8.9432 349323.0894 62.9426 63.1730 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 278.892 9.15005 140.09 9.15005 -510.582 -313.693 140.09 -313.693 443.757 GPRESSURE: 9000 258.308 26.132 156.635 -20.3591 -336.738 -349.339 -96.3713 -318.261 416.8 PRESSAVG: 9000 91.7881 -8.87721 3.76624 -8.87721 99.8657 68.703 3.76624 68.703 -10.0801 GPRESSAVG: 9000 89.8731 -8.29125 5.79381 -7.7055 101.335 67.8553 3.66225 68.5634 -10.3828 TIMING: 9000 CPU: 85.4856, 0.00934881/step Wall: 85.4856, 0.00934881/step, 0.236317 hours remaining, 3738.679688 MB of memory in use. ENERGY: 9000 1892.1096 10476.8146 6922.7573 89.6645 -81436.0217 536.4296 0.0000 0.0000 24446.9196 -37071.3263 310.6746 -61518.2460 -36745.9885 308.6133 70.6889 112.7901 348904.5403 60.5246 60.2752 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 540.737 287.049 168.793 287.049 592.012 179.642 168.793 179.642 -27.8941 GPRESSURE: 9500 511.269 315.132 116.057 307.524 644.377 235.711 232.995 71.6819 -36.3676 PRESSAVG: 9500 -7.31235 26.5481 56.8321 26.5481 -32.0003 18.7294 56.8321 18.7294 -0.467721 GPRESSAVG: 9500 -7.00399 25.8942 56.5746 25.6419 -32.4084 18.3549 56.0078 17.6885 -0.128787 TIMING: 9500 CPU: 90.1685, 0.00936582/step Wall: 90.1685, 0.00936583/step, 0.235446 hours remaining, 3744.679688 MB of memory in use. ENERGY: 9500 1904.7405 10447.0769 6898.7898 114.4193 -81573.2690 765.0410 0.0000 0.0000 24357.1392 -37086.0623 309.5337 -61443.2015 -37012.5381 310.6560 368.2851 373.0928 349958.3842 -13.2601 -13.1804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 110.266 LDB: ============== END OF LOAD BALANCING =============== 110.266 LDB: =============== DONE WITH MIGRATION ================ 110.268 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 110.64 LDB: Largest compute 150 load 0.041437 is 12.6% of average load 0.328888 LDB: Average compute 0.011183 is 3.4% of average load 0.328888 LDB: TIME 110.643 LOAD: AVG 0.328888 MAX 0.368325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3744.68 MB LDB: TIME 110.645 LOAD: AVG 0.328888 MAX 0.368325 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3744.68 MB LDB: TIME 110.649 LOAD: AVG 0.328888 MAX 0.346801 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3744.68 MB LDB: ============== END OF LOAD BALANCING =============== 110.651 LDB: =============== DONE WITH MIGRATION ================ 110.653 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 -16.379 188.756 -256.739 188.756 350.779 -143.481 -256.739 -143.481 408.167 GPRESSURE: 10000 91.3842 233.923 -70.4095 275.153 451.536 -52.8342 -104.273 -207.899 253.279 PRESSAVG: 10000 -58.9838 15.4812 9.75481 15.4812 -75.6436 -25.6983 9.75482 -25.6983 8.83582 GPRESSAVG: 10000 -59.5033 16.3301 11.1981 16.5702 -73.9431 -26.0116 10.4044 -27.1728 7.3321 TIMING: 10000 CPU: 94.8691, 0.00940126/step Wall: 94.8691, 0.00940126/step, 0.235031 hours remaining, 3744.679688 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 1909.2234 10466.3047 6916.3483 94.1179 -81514.0016 825.1883 0.0000 0.0000 24416.8939 -36885.9251 310.2931 -61302.8190 -36665.4251 309.1417 247.5223 265.3996 350484.9573 -41.9305 -42.0381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -848.905 -30.3607 -31.9008 -30.3607 121.751 -300.078 -31.9008 -300.078 -442.222 GPRESSURE: 10500 -776.84 14.9602 64.547 -207.176 53.344 -268.18 89.4808 -280.617 -393.827 PRESSAVG: 10500 -21.0018 33.9756 62.6113 33.9756 -85.2318 -4.56229 62.6113 -4.56229 6.66306 GPRESSAVG: 10500 -21.7187 34.5726 63.9843 35.463 -84.4026 -5.7853 62.1936 -4.4297 7.03551 TIMING: 10500 CPU: 99.5812, 0.00942406/step Wall: 99.5812, 0.00942406/step, 0.234293 hours remaining, 3744.679688 MB of memory in use. ENERGY: 10500 1940.1981 10438.6997 6922.8691 101.6464 -81307.4077 602.3013 0.0000 0.0000 24630.4092 -36671.2838 313.0064 -61301.6930 -36393.3350 311.2627 -389.7919 -372.4410 352078.1705 -33.1902 -33.0286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 -401.37 -26.2322 191.552 -26.2322 -946.714 355.803 191.552 355.803 -468.626 GPRESSURE: 11000 -373.444 -30.5365 -54.4313 29.614 -793.9 431.277 168.922 213.121 -533.327 PRESSAVG: 11000 -24.6135 21.2866 56.554 21.2866 -75.206 -5.67961 56.554 -5.67961 9.65202 GPRESSAVG: 11000 -23.1314 20.379 57.1685 21.2329 -75.7544 -7.5794 55.713 -5.37991 8.84047 TIMING: 11000 CPU: 104.29, 0.0094172/step Wall: 104.29, 0.0094172/step, 0.232814 hours remaining, 3750.679688 MB of memory in use. ENERGY: 11000 2004.5624 10489.1728 6886.4751 83.8104 -81270.6921 498.9914 0.0000 0.0000 24444.7748 -36862.9052 310.6474 -61307.6799 -36614.2169 311.2362 -605.5699 -566.8903 352288.6079 -30.0559 -30.0151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 125.313 LDB: ============== END OF LOAD BALANCING =============== 125.314 LDB: =============== DONE WITH MIGRATION ================ 125.314 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 125.689 LDB: Largest compute 1348 load 0.041461 is 12.6% of average load 0.328985 LDB: Average compute 0.011182 is 3.4% of average load 0.328985 LDB: TIME 125.692 LOAD: AVG 0.328985 MAX 0.362972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3750.68 MB LDB: TIME 125.694 LOAD: AVG 0.328985 MAX 0.362972 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3750.68 MB LDB: TIME 125.701 LOAD: AVG 0.328985 MAX 0.346874 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3750.68 MB LDB: ============== END OF LOAD BALANCING =============== 125.704 LDB: =============== DONE WITH MIGRATION ================ 125.706 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 -584.821 44.7095 70.8142 44.7095 -331.861 74.3173 70.8142 74.3173 -106.538 GPRESSURE: 11500 -545.842 -27.8591 45.5063 -23.8441 -322.088 8.68571 208.867 -3.19652 -86.6019 PRESSAVG: 11500 -79.2743 19.6039 85.6976 19.6039 -69.5546 -78.4573 85.6976 -78.4573 -8.34636 GPRESSAVG: 11500 -78.8401 20.6547 85.5254 21.9645 -70.4751 -78.6563 85.9263 -77.8636 -8.12793 TIMING: 11500 CPU: 108.991, 0.00940238/step Wall: 108.991, 0.00940238/step, 0.231142 hours remaining, 3756.679688 MB of memory in use. ENERGY: 11500 1902.0902 10600.9141 6937.9204 79.2301 -81171.6564 423.1713 0.0000 0.0000 24388.8242 -36839.5061 309.9364 -61228.3303 -36643.8757 311.8946 -341.0733 -318.1772 349755.5205 -52.3917 -52.4811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 -340.936 272.412 17.6707 272.412 -186.978 302.139 17.6707 302.139 427.427 GPRESSURE: 12000 -340.914 320.247 -58.9973 171.408 -23.2985 273.599 -60.7433 235.45 359.611 PRESSAVG: 12000 -23.7846 43.4908 -39.5974 43.4908 -4.58823 -74.5096 -39.5974 -74.5096 23.1544 GPRESSAVG: 12000 -23.9656 43.8688 -37.5751 43.4808 -3.83638 -73.7005 -40.8047 -74.6979 21.3329 TIMING: 12000 CPU: 113.717, 0.00945273/step Wall: 113.717, 0.00945273/step, 0.231067 hours remaining, 3756.679688 MB of memory in use. ENERGY: 12000 1896.6579 10345.6785 6910.1009 88.1588 -81682.1336 836.8194 0.0000 0.0000 24208.8742 -37395.8440 307.6495 -61604.7182 -37319.6097 310.3854 -33.4958 -1.5338 351549.6319 -1.7395 -2.1563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 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 12500 TO 310 KELVIN. PRESSURE: 12500 -144.964 -249.292 144.368 -249.292 95.3884 114.91 144.368 114.91 303.469 GPRESSURE: 12500 38.308 -220.431 7.02159 -212.526 -47.3767 -10.9359 236.376 95.1517 336.645 PRESSAVG: 12500 -4.48205 -19.3377 99.155 -19.3377 -14.7571 3.84243 99.155 3.84243 -14.4452 GPRESSAVG: 12500 -4.35923 -19.5837 99.8482 -18.9475 -14.7436 2.53528 98.7651 3.13909 -15.1064 TIMING: 12500 CPU: 118.48, 0.00952616/step Wall: 118.48, 0.00952616/step, 0.231539 hours remaining, 3756.679688 MB of memory in use. ENERGY: 12500 1868.8191 10354.0602 6865.5909 100.0557 -81828.5869 747.1760 0.0000 0.0000 24392.2988 -37500.5864 309.9805 -61892.8851 -37290.2824 308.8585 84.6312 109.1922 349681.5232 -11.2281 -11.4031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 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 LDB: ============= START OF LOAD BALANCING ============== 140.565 LDB: ============== END OF LOAD BALANCING =============== 140.565 LDB: =============== DONE WITH MIGRATION ================ 140.566 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 140.945 LDB: Largest compute 732 load 0.045476 is 13.8% of average load 0.329466 LDB: Average compute 0.011199 is 3.4% of average load 0.329466 LDB: TIME 140.949 LOAD: AVG 0.329466 MAX 0.361049 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3756.68 MB LDB: TIME 140.95 LOAD: AVG 0.329466 MAX 0.361049 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3756.68 MB LDB: TIME 140.955 LOAD: AVG 0.329466 MAX 0.347348 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3756.68 MB LDB: ============== END OF LOAD BALANCING =============== 140.957 LDB: =============== DONE WITH MIGRATION ================ 140.96 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 -499.427 -93.1981 -46.4978 -93.1981 107.498 288.042 -46.4978 288.042 -675.798 GPRESSURE: 13000 -407.896 61.8116 -75.0682 -179.896 65.2162 237.69 264.533 336.684 -629.901 PRESSAVG: 13000 6.31711 -1.41114 23.1069 -1.41114 -16.2029 80.8452 23.1069 80.8452 1.8967 GPRESSAVG: 13000 7.35202 -0.573003 22.5967 -4.07285 -14.0709 79.4253 24.2455 79.9517 -0.0159317 TIMING: 13000 CPU: 123.317, 0.00967332/step Wall: 123.317, 0.00967332/step, 0.233772 hours remaining, 3762.679688 MB of memory in use. ENERGY: 13000 1955.1783 10469.7322 6930.0404 85.4268 -81332.7571 536.4331 0.0000 0.0000 24314.8550 -37041.0912 308.9963 -61355.9462 -36796.7466 309.0674 -355.9088 -324.1939 350893.6251 -2.6630 -2.2449 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 65.3259 -63.6909 -285.478 -63.6909 -513.201 -142.018 -285.478 -142.018 94.3648 GPRESSURE: 13500 32.1543 -133.456 -434.127 -125.875 -389.155 -159.485 -275.08 -299.471 6.90541 PRESSAVG: 13500 52.0395 30.6066 12.2742 30.6066 19.2248 -8.05883 12.2742 -8.05883 16.0423 GPRESSAVG: 13500 54.169 28.6961 11.8111 30.4222 19.3139 -8.31205 11.4894 -8.00785 15.5393 TIMING: 13500 CPU: 128.023, 0.00941125/step Wall: 128.023, 0.00941125/step, 0.226131 hours remaining, 3768.679688 MB of memory in use. ENERGY: 13500 1882.9494 10572.6519 6932.7783 75.5047 -81418.2685 568.0082 0.0000 0.0000 24435.0524 -36951.3236 310.5238 -61386.3760 -36756.7314 310.5102 -117.8368 -116.6983 349779.8099 29.1022 29.6741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 -166.16 116.014 70.381 116.014 323.881 -11.0198 70.381 -11.0198 -20.6586 GPRESSURE: 14000 -174.605 220.883 189.439 187.643 505.061 -103.795 51.1323 182.453 -79.9312 PRESSAVG: 14000 57.8768 -6.03932 -46.2658 -6.03932 9.08 -53.3926 -46.2658 -53.3926 3.65577 GPRESSAVG: 14000 57.5958 -3.36807 -48.5868 -6.86819 9.71908 -53.6814 -44.8679 -52.3733 3.68676 TIMING: 14000 CPU: 132.877, 0.00970863/step Wall: 132.877, 0.00970863/step, 0.231928 hours remaining, 3774.679688 MB of memory in use. ENERGY: 14000 1956.9803 10468.2268 6967.2886 84.2143 -81330.7389 529.5683 0.0000 0.0000 24233.4041 -37091.0565 307.9613 -61324.4606 -37026.6357 311.0395 45.6876 83.5084 349010.3151 23.5375 23.6672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 -220.451 258.506 -195.599 258.506 -20.9269 -27.2577 -195.599 -27.2577 -446.212 GPRESSURE: 14500 -224.946 4.7563 -157.429 195.012 62.7983 -27.7255 -126.534 57.2928 -431.894 PRESSAVG: 14500 84.3198 10.8707 -35.78 10.8707 89.2555 -39.328 -35.78 -39.328 -5.13583 GPRESSAVG: 14500 84.5287 10.4768 -36.0073 8.79794 87.6718 -39.648 -36.5216 -38.3164 -5.54454 TIMING: 14500 CPU: 137.579, 0.00940484/step Wall: 137.579, 0.00940484/step, 0.223365 hours remaining, 3774.679688 MB of memory in use. ENERGY: 14500 1970.5757 10487.6970 6949.3737 86.0712 -81550.5492 713.3195 0.0000 0.0000 24418.3705 -36925.1415 310.3118 -61343.5119 -36762.4688 311.1196 -229.1965 -198.0140 350498.3736 56.1465 55.5520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 155.801 LDB: ============== END OF LOAD BALANCING =============== 155.801 LDB: =============== DONE WITH MIGRATION ================ 155.802 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 156.176 LDB: Largest compute 1084 load 0.040124 is 12.2% of average load 0.329270 LDB: Average compute 0.011192 is 3.4% of average load 0.329270 LDB: TIME 156.178 LOAD: AVG 0.32927 MAX 0.362526 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3774.68 MB LDB: TIME 156.181 LOAD: AVG 0.32927 MAX 0.362526 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3774.68 MB LDB: TIME 156.186 LOAD: AVG 0.32927 MAX 0.347118 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3774.68 MB LDB: ============== END OF LOAD BALANCING =============== 156.189 LDB: =============== DONE WITH MIGRATION ================ 156.192 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 632.493 390.491 -28.5261 390.491 -1.98146 272.81 -28.5261 272.81 -424.784 GPRESSURE: 15000 683.724 487.459 39.0311 626.365 -57.1068 144.221 -76.4637 408.989 -364.396 PRESSAVG: 15000 82.5609 -16.4448 -50.5832 -16.4448 122.812 -28.6103 -50.5832 -28.6103 9.50028 GPRESSAVG: 15000 82.5986 -16.6258 -49.3455 -15.5756 122.94 -28.9336 -50.8599 -28.1373 9.11421 TIMING: 15000 CPU: 142.296, 0.00943286/step Wall: 142.296, 0.00943286/step, 0.22272 hours remaining, 3780.679688 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 1918.2218 10446.4246 6920.6573 84.0040 -81713.3598 763.2569 0.0000 0.0000 24266.6881 -37314.1071 308.3842 -61580.7952 -37311.6283 311.4986 68.5758 87.4069 348457.3224 71.6245 71.5509 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 425.917 -224.256 -4.41581 -224.256 22.9095 -117.823 -4.41581 -117.823 691.788 GPRESSURE: 15500 395.277 -262.587 -111.614 -185.307 145.637 -160.976 -88.4406 -271.973 643.8 PRESSAVG: 15500 179.65 -57.0516 29.0537 -57.0516 58.4814 1.67925 29.0537 1.67925 7.24307 GPRESSAVG: 15500 180.21 -54.8661 30.7915 -59.2163 59.7701 2.70042 26.658 3.62441 8.07128 TIMING: 15500 CPU: 146.995, 0.00939781/step Wall: 146.995, 0.00939781/step, 0.220588 hours remaining, 3786.679688 MB of memory in use. ENERGY: 15500 1919.7055 10452.5696 6874.3283 98.3822 -81674.4120 852.3030 0.0000 0.0000 24507.6901 -36969.4334 311.4469 -61477.1235 -36685.7258 309.1257 380.2046 394.9049 350349.2621 81.7916 82.6839 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 58.2744 -71.3058 -102.482 -71.3058 595.677 25.0206 -102.482 25.0206 910.679 GPRESSURE: 16000 29.7832 -81.9582 -42.8243 14.1423 648.256 169.501 86.258 53.3022 850.33 PRESSAVG: 16000 123.033 2.22108 -2.09952 2.22108 53.0721 62.9716 -2.09952 62.9716 13.0633 GPRESSAVG: 16000 121.784 1.36768 -0.595529 3.86591 53.2984 64.4299 0.207586 63.3393 9.98091 TIMING: 16000 CPU: 151.898, 0.00980601/step Wall: 151.898, 0.00980601/step, 0.228807 hours remaining, 3792.679688 MB of memory in use. ENERGY: 16000 1939.7485 10467.8743 6957.4898 84.6252 -81425.1043 623.7322 0.0000 0.0000 24465.9179 -36885.7163 310.9161 -61351.6342 -36564.8263 310.3316 521.5434 509.4565 349100.6259 63.0563 61.6877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 171.063 LDB: ============== END OF LOAD BALANCING =============== 171.063 LDB: =============== DONE WITH MIGRATION ================ 171.064 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 171.437 LDB: Largest compute 1752 load 0.040442 is 12.2% of average load 0.330579 LDB: Average compute 0.011240 is 3.4% of average load 0.330579 LDB: TIME 171.441 LOAD: AVG 0.330579 MAX 0.362399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.68 MB LDB: TIME 171.442 LOAD: AVG 0.330579 MAX 0.362399 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3792.68 MB LDB: TIME 171.447 LOAD: AVG 0.330579 MAX 0.348509 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3792.68 MB LDB: ============== END OF LOAD BALANCING =============== 171.449 LDB: =============== DONE WITH MIGRATION ================ 171.451 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 -636.17 316.909 -247.475 316.909 -363.391 183.868 -247.475 183.868 -18.8333 GPRESSURE: 16500 -574.467 140.287 -73.6146 245.874 -374.321 329.43 -425.893 202.402 -23.9391 PRESSAVG: 16500 104.666 12.7842 -18.2238 12.7842 85.7683 9.49995 -18.2238 9.49995 7.94821 GPRESSAVG: 16500 105.373 13.82 -18.5878 12.5089 85.3755 9.97727 -18.2205 8.95913 6.57635 TIMING: 16500 CPU: 156.597, 0.00939807/step Wall: 156.597, 0.00939807/step, 0.217983 hours remaining, 3792.679688 MB of memory in use. ENERGY: 16500 1929.8857 10475.4445 6907.7628 90.8884 -81261.8121 507.4099 0.0000 0.0000 24270.8690 -37079.5518 308.4374 -61350.4208 -37029.4999 310.9508 -339.4647 -324.2424 350613.0797 66.1275 65.7750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 530.267 451.917 664.792 451.917 -345.416 35.8114 664.792 35.8114 -342.672 GPRESSURE: 17000 545.475 509.425 679.973 438.081 -192.619 40.1634 607.019 70.0077 -431.424 PRESSAVG: 17000 43.9507 41.4603 38.9182 41.4603 127.425 3.83831 38.9182 3.83831 -6.28916 GPRESSAVG: 17000 45.0211 39.8927 39.5515 42.7027 126.654 3.84155 39.4557 5.77407 -7.45002 TIMING: 17000 CPU: 161.302, 0.00940964/step Wall: 161.302, 0.00940964/step, 0.216944 hours remaining, 3792.679688 MB of memory in use. ENERGY: 17000 1913.9238 10311.5803 6961.2065 89.5309 -81205.9998 521.0190 0.0000 0.0000 24215.3237 -37193.4156 307.7315 -61408.7393 -37031.6031 310.2531 -52.6069 -26.1894 350207.7080 55.0288 54.7418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 -132.832 -91.1465 187.979 -91.1465 34.2051 231.548 187.979 231.548 796.032 GPRESSURE: 17500 -148.795 -89.6895 236.044 -121.469 211.208 236.288 252.622 18.8527 736.294 PRESSAVG: 17500 -43.1542 -29.0596 36.3787 -29.0596 81.8043 -50.6955 36.3787 -50.6955 -18.2247 GPRESSAVG: 17500 -42.1476 -27.1278 36.1066 -32.5014 85.0267 -50.5254 35.5726 -49.5451 -20.0391 TIMING: 17500 CPU: 166.013, 0.00942353/step Wall: 166.013, 0.00942353/step, 0.215956 hours remaining, 3792.679688 MB of memory in use. ENERGY: 17500 1879.5047 10431.5509 6912.8704 98.2616 -81636.9235 602.0135 0.0000 0.0000 24442.5963 -37270.1260 310.6197 -61712.7223 -37077.5225 310.0443 232.4684 266.2358 348354.3191 6.8084 7.6133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 186.112 LDB: ============== END OF LOAD BALANCING =============== 186.112 LDB: =============== DONE WITH MIGRATION ================ 186.113 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 186.49 LDB: Largest compute 2986 load 0.039740 is 12.0% of average load 0.331159 LDB: Average compute 0.011271 is 3.4% of average load 0.331159 LDB: TIME 186.493 LOAD: AVG 0.331159 MAX 0.359504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.68 MB LDB: TIME 186.495 LOAD: AVG 0.331159 MAX 0.359504 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3792.68 MB LDB: TIME 186.5 LOAD: AVG 0.331159 MAX 0.349199 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3792.68 MB LDB: ============== END OF LOAD BALANCING =============== 186.502 LDB: =============== DONE WITH MIGRATION ================ 186.505 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 -449.847 335.374 49.2343 335.374 -107.966 -155.974 49.2343 -155.974 519.172 GPRESSURE: 18000 -227.717 233.185 17.7263 282.641 -51.737 -166.054 2.98681 -62.899 379.619 PRESSAVG: 18000 64.289 -40.8732 -9.74412 -40.8732 45.9988 5.20508 -9.74412 5.20508 -11.3101 GPRESSAVG: 18000 64.1633 -42.0279 -11.1807 -39.1736 45.051 6.63252 -10.9959 5.6019 -10.4902 TIMING: 18000 CPU: 170.725, 0.00942285/step Wall: 170.725, 0.00942285/step, 0.214632 hours remaining, 3798.679688 MB of memory in use. ENERGY: 18000 1887.3510 10463.8458 6901.9665 98.3535 -81719.1611 760.4663 0.0000 0.0000 24218.9648 -37388.2132 307.7778 -61607.1780 -37204.5894 309.2203 -12.8801 33.3880 349331.8900 32.9926 32.9081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -542.842 -154.959 254.558 -154.959 -129.05 153.002 254.558 153.002 -15.266 GPRESSURE: 18500 -462.684 -88.4091 260.099 -109.317 -265.728 175.55 133.149 175.981 63.845 PRESSAVG: 18500 141.804 -60.8114 -67.9786 -60.8114 120.538 5.70746 -67.9786 5.70746 17.9335 GPRESSAVG: 18500 140.466 -63.1745 -70.1859 -62.1636 121.181 3.97782 -69.1032 8.37301 18.4366 TIMING: 18500 CPU: 175.395, 0.00933974/step Wall: 175.395, 0.00933974/step, 0.211441 hours remaining, 3798.679688 MB of memory in use. ENERGY: 18500 1900.3482 10340.8281 6885.8330 91.2464 -81572.6485 680.3823 0.0000 0.0000 24322.8723 -37351.1381 309.0982 -61674.0104 -37232.3475 309.4265 -229.0525 -221.5224 348271.1031 93.4254 93.3613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 -210.256 -66.9941 -231.552 -66.9941 -464.632 -32.7515 -231.552 -32.7515 738.921 GPRESSURE: 19000 -410.853 35.8782 -144.086 12.9737 -231.95 1.21243 -262.074 -61.0535 770.098 PRESSAVG: 19000 13.2868 -27.8585 -26.2819 -27.8585 3.59274 29.4387 -26.2819 29.4387 2.2095 GPRESSAVG: 19000 13.1409 -27.6802 -27.2636 -26.4964 5.53998 28.7711 -26.3349 31.2513 2.8993 TIMING: 19000 CPU: 180.081, 0.00937298/step Wall: 180.081, 0.00937298/step, 0.210892 hours remaining, 3798.679688 MB of memory in use. ENERGY: 19000 1921.7581 10400.5874 6920.2238 88.7161 -81171.8883 549.0038 0.0000 0.0000 24373.2599 -36918.3392 309.7386 -61291.5991 -36735.1776 309.7722 21.3444 42.4315 350270.2865 6.3630 7.1934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 201.108 LDB: ============== END OF LOAD BALANCING =============== 201.109 LDB: =============== DONE WITH MIGRATION ================ 201.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 201.484 LDB: Largest compute 732 load 0.042645 is 12.9% of average load 0.329947 LDB: Average compute 0.011219 is 3.4% of average load 0.329947 LDB: TIME 201.486 LOAD: AVG 0.329947 MAX 0.359612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3798.68 MB LDB: TIME 201.488 LOAD: AVG 0.329947 MAX 0.359612 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3798.68 MB LDB: TIME 201.494 LOAD: AVG 0.329947 MAX 0.347877 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3798.68 MB LDB: ============== END OF LOAD BALANCING =============== 201.496 LDB: =============== DONE WITH MIGRATION ================ 201.498 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 -130.247 -110.768 47.2515 -110.768 316.563 119.035 47.2515 119.035 411.987 GPRESSURE: 19500 93.2629 -234.769 114.056 -133.931 213.107 154.249 -84.1425 4.11141 309.376 PRESSAVG: 19500 -70.0965 13.6891 34.247 13.6891 -14.9315 -7.43158 34.247 -7.43158 3.24911 GPRESSAVG: 19500 -70.2498 11.413 36.504 13.9498 -15.4943 -5.92557 33.4714 -6.43532 2.90258 TIMING: 19500 CPU: 184.781, 0.00940034/step Wall: 184.781, 0.00940034/step, 0.210202 hours remaining, 3798.679688 MB of memory in use. ENERGY: 19500 1896.6475 10445.0199 6978.8384 92.7389 -81553.2560 663.4572 0.0000 0.0000 24470.2868 -37006.2673 310.9716 -61476.5541 -36781.6676 310.5953 199.4344 205.2485 350114.0394 -27.2596 -27.6138 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 REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 -5.89446 13.607 -423.629 13.607 5.75451 -161.199 -423.629 -161.199 261.374 GPRESSURE: 20000 136.516 -1.25618 -380.061 -51.9428 -60.6255 -191.092 -341.266 -225.307 229.537 PRESSAVG: 20000 -2.79933 6.62415 25.0939 6.62415 -63.0273 -1.71377 25.0939 -1.71377 -3.19962 GPRESSAVG: 20000 -2.43038 4.87748 25.5407 9.08683 -63.2255 -2.39618 24.957 -3.89083 -3.92432 TIMING: 20000 CPU: 189.472, 0.00938077/step Wall: 189.472, 0.00938077/step, 0.208462 hours remaining, 3804.679688 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 1880.1168 10465.6276 6970.4351 89.0885 -81217.6617 482.6317 0.0000 0.0000 24419.4602 -36910.3018 310.3257 -61329.7619 -36703.2285 310.3365 87.0778 101.8090 352162.6452 -23.0087 -23.1934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 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 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -111.057 -104.409 188.964 -104.409 -93.4058 296.559 188.964 296.559 -484.663 GPRESSURE: 20500 -105.235 -8.33177 161.221 -187.798 60.0533 334.745 267.787 358.776 -630.079 PRESSAVG: 20500 10.1895 -30.8504 15.1023 -30.8504 26.0446 4.12297 15.1023 4.12297 -0.73394 GPRESSAVG: 20500 9.17077 -29.3785 15.7559 -29.8381 24.8549 3.44965 14.3682 3.90248 -1.31222 TIMING: 20500 CPU: 194.193, 0.00944307/step Wall: 194.193, 0.00944307/step, 0.208535 hours remaining, 3804.679688 MB of memory in use. ENERGY: 20500 1932.2440 10417.2780 6944.8551 82.2740 -81338.8403 560.4408 0.0000 0.0000 24263.9208 -37137.8276 308.3491 -61401.7484 -37055.1487 312.0307 -229.7086 -225.0870 350176.8757 11.8334 10.9045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 216.173 LDB: ============== END OF LOAD BALANCING =============== 216.173 LDB: =============== DONE WITH MIGRATION ================ 216.174 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 216.549 LDB: Largest compute 1642 load 0.041044 is 12.4% of average load 0.330061 LDB: Average compute 0.011234 is 3.4% of average load 0.330061 LDB: TIME 216.551 LOAD: AVG 0.330061 MAX 0.368753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.68 MB LDB: TIME 216.553 LOAD: AVG 0.330061 MAX 0.368753 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3804.68 MB LDB: TIME 216.557 LOAD: AVG 0.330061 MAX 0.348006 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3804.68 MB LDB: ============== END OF LOAD BALANCING =============== 216.558 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 216.561 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21000 TO 310 KELVIN. PRESSURE: 21000 -117.997 282.658 214.127 282.658 -266.966 -192.878 214.127 -192.878 -187.917 GPRESSURE: 21000 -149.106 320.042 15.1535 229.705 -122.275 -137.912 132.051 -168.604 -159.306 PRESSAVG: 21000 -17.1942 28.2497 -7.11586 28.2497 -3.62985 -25.305 -7.11586 -25.305 7.44303 GPRESSAVG: 21000 -16.6646 29.2787 -8.16742 25.1638 -5.17322 -27.9543 -5.91028 -24.8161 6.06548 TIMING: 21000 CPU: 198.919, 0.00945115/step Wall: 198.919, 0.00945115/step, 0.2074 hours remaining, 3804.679688 MB of memory in use. ENERGY: 21000 1921.0099 10385.1797 6963.3527 93.0295 -81509.5218 851.2388 0.0000 0.0000 24448.4730 -36847.2382 310.6944 -61295.7112 -36621.9221 310.6745 -190.9600 -143.5622 350595.3265 -4.4603 -5.2574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 298.8 225.199 -198.863 225.199 226.93 52.31 -198.863 52.31 -82.354 GPRESSURE: 21500 214.903 145.546 -137.862 -1.87736 218.449 -88.0378 -108.387 156.34 -5.89492 PRESSAVG: 21500 98.4921 -33.0254 -18.1409 -33.0254 15.3128 -57.4491 -18.1409 -57.4491 -0.99412 GPRESSAVG: 21500 98.625 -33.7134 -16.9251 -34.5738 14.0793 -57.8799 -18.2657 -54.7494 -1.87283 TIMING: 21500 CPU: 203.603, 0.00936907/step Wall: 203.603, 0.00936907/step, 0.204298 hours remaining, 3816.679688 MB of memory in use. ENERGY: 21500 1924.9323 10517.0395 6885.4979 107.8908 -81327.1580 508.4119 0.0000 0.0000 24275.4200 -37107.9656 308.4952 -61383.3856 -37087.6063 310.7773 147.7921 142.4856 349508.4857 37.6036 36.9438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 272.941 -47.7505 120.789 -47.7505 -342.685 50.025 120.789 50.025 -430.43 GPRESSURE: 22000 269.38 -128.324 143.172 -6.96964 -161.132 178.78 95.0866 48.3885 -498.669 PRESSAVG: 22000 82.2317 -35.3447 20.2315 -35.3447 28.3867 -6.33549 20.2315 -6.33549 -4.62605 GPRESSAVG: 22000 81.2248 -35.6857 20.754 -35.4867 29.4423 -5.3355 20.6708 -6.32829 -4.29282 TIMING: 22000 CPU: 208.297, 0.00938661/step Wall: 208.297, 0.00938661/step, 0.203377 hours remaining, 3816.679688 MB of memory in use. ENERGY: 22000 1940.4629 10457.8628 6909.0480 79.2999 -81388.8994 448.3589 0.0000 0.0000 24490.3399 -37063.5270 311.2264 -61553.8670 -36872.9202 310.9430 -166.7247 -130.1404 348560.5096 35.3308 35.4581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 383.199 -127.29 16.8931 -127.29 407.066 54.3657 16.8931 54.3657 -269.032 GPRESSURE: 22500 487.668 36.7664 -89.996 -221.554 249.19 -13.1323 154.973 -22.4489 -158.484 PRESSAVG: 22500 204.199 0.651769 -8.86219 0.651769 45.9069 -6.41866 -8.86219 -6.41866 1.20602 GPRESSAVG: 22500 206.05 0.235721 -7.67674 -0.822703 44.2064 -6.64499 -5.68218 -4.54147 2.01766 TIMING: 22500 CPU: 213.039, 0.00948486/step Wall: 213.039, 0.00948486/step, 0.204188 hours remaining, 3816.679688 MB of memory in use. ENERGY: 22500 1913.2960 10392.2990 6961.0065 82.7406 -81736.3766 612.5359 0.0000 0.0000 24294.9272 -37479.5713 308.7431 -61774.4985 -37392.0788 310.6443 173.7443 192.7913 348874.1979 83.7707 84.0913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 231.262 LDB: ============== END OF LOAD BALANCING =============== 231.262 LDB: =============== DONE WITH MIGRATION ================ 231.263 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 231.637 LDB: Largest compute 3165 load 0.040115 is 12.2% of average load 0.329547 LDB: Average compute 0.011234 is 3.4% of average load 0.329547 LDB: TIME 231.64 LOAD: AVG 0.329547 MAX 0.359368 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.68 MB LDB: TIME 231.642 LOAD: AVG 0.329547 MAX 0.359368 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: TIME 231.647 LOAD: AVG 0.329547 MAX 0.347411 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: ============== END OF LOAD BALANCING =============== 231.65 LDB: =============== DONE WITH MIGRATION ================ 231.652 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 -277.577 -77.883 -139.223 -77.883 141.115 -310.748 -139.223 -310.748 -487.285 GPRESSURE: 23000 -118.739 5.40024 -334.755 19.8213 -34.3466 -301.064 121.838 -271.029 -365.69 PRESSAVG: 23000 69.8796 8.85905 1.59222 8.85905 -11.3386 -14.9652 1.59223 -14.9652 10.7036 GPRESSAVG: 23000 69.8979 8.45925 1.24217 10.0916 -13.1657 -16.1793 1.84425 -13.7044 10.532 TIMING: 23000 CPU: 217.747, 0.00941605/step Wall: 217.747, 0.00941605/step, 0.201399 hours remaining, 3816.679688 MB of memory in use. ENERGY: 23000 1901.1968 10345.6917 6935.7172 93.0982 -81646.1475 608.3106 0.0000 0.0000 24220.8541 -37541.2789 307.8018 -61762.1330 -37282.0215 307.9161 -207.9154 -172.9251 348998.1799 23.0815 22.4214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 505.481 53.6392 -185.769 53.6392 -478.217 -268.612 -185.769 -268.612 -734.207 GPRESSURE: 23500 620.189 25.7174 -185.604 130.067 -339.168 -217.766 -70.9437 -208.974 -906.415 PRESSAVG: 23500 27.8297 33.2535 5.77121 33.2535 24.8994 -8.52033 5.77121 -8.52033 2.64724 GPRESSAVG: 23500 28.7267 30.851 5.72831 34.328 25.4625 -8.48353 7.82609 -8.71842 1.77513 TIMING: 23500 CPU: 222.449, 0.00940447/step Wall: 222.449, 0.00940447/step, 0.199845 hours remaining, 3816.679688 MB of memory in use. ENERGY: 23500 1940.3414 10503.6814 7002.5131 97.4968 -81663.6538 767.9609 0.0000 0.0000 24346.2287 -37005.4314 309.3950 -61351.6601 -36815.7818 309.4447 -235.6476 -208.4642 350554.3333 18.4588 18.6548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 -493.99 -293.767 51.5895 -293.767 -868.573 176.539 51.5895 176.539 -420.228 GPRESSURE: 24000 -335.687 -202.059 25.6451 -324.74 -752.393 157.083 2.04057 180.025 -574.658 PRESSAVG: 24000 14.5665 14.8958 -13.024 14.8958 58.8027 -27.5412 -13.024 -27.5412 -22.3915 GPRESSAVG: 24000 13.2882 12.8611 -12.8287 13.2514 59.5591 -26.3742 -14.1748 -28.8449 -23.9602 TIMING: 24000 CPU: 227.163, 0.00942757/step Wall: 227.163, 0.00942757/step, 0.199026 hours remaining, 3816.679688 MB of memory in use. ENERGY: 24000 1908.5756 10544.4029 6969.5620 85.7438 -81404.0651 405.4108 0.0000 0.0000 24270.8877 -37219.4823 308.4376 -61490.3699 -37160.4184 309.7526 -594.2637 -554.2461 349671.5424 16.9926 16.2957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 246.312 LDB: ============== END OF LOAD BALANCING =============== 246.313 LDB: =============== DONE WITH MIGRATION ================ 246.314 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 246.688 LDB: Largest compute 1642 load 0.041462 is 12.6% of average load 0.330151 LDB: Average compute 0.011238 is 3.4% of average load 0.330151 LDB: TIME 246.69 LOAD: AVG 0.330151 MAX 0.360375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.68 MB LDB: TIME 246.693 LOAD: AVG 0.330151 MAX 0.360375 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: TIME 246.698 LOAD: AVG 0.330151 MAX 0.348107 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: ============== END OF LOAD BALANCING =============== 246.701 LDB: =============== DONE WITH MIGRATION ================ 246.703 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 185.077 335.81 -32.9986 335.81 175.642 -123.325 -32.9986 -123.325 434.233 GPRESSURE: 24500 274.403 263.352 26.31 204.071 171.769 -177.086 104.769 124.832 373.37 PRESSAVG: 24500 -44.2378 7.03428 0.43043 7.03428 15.6996 -7.27698 0.43043 -7.27698 7.77143 GPRESSAVG: 24500 -43.1153 8.13482 0.839197 5.56037 17.2483 -9.02985 1.88057 -8.33921 6.95956 TIMING: 24500 CPU: 231.887, 0.00944683/step Wall: 231.887, 0.00944683/step, 0.198121 hours remaining, 3816.679688 MB of memory in use. ENERGY: 24500 1881.1872 10455.6663 6963.6014 84.1118 -81213.7096 484.0891 0.0000 0.0000 24502.9997 -36842.0542 311.3873 -61345.0539 -36661.4928 309.8269 264.9838 273.1808 349475.7516 -6.9222 -6.3025 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 165.98 221.739 -51.1567 221.739 -260.799 202.751 -51.1567 202.751 89.6271 GPRESSURE: 25000 151.461 221.089 -223.83 188.711 -221.822 320.067 -243.638 206.845 101.222 PRESSAVG: 25000 29.2032 31.1724 -57.9841 31.1724 33.9952 -31.8263 -57.9841 -31.8263 -1.9032 GPRESSAVG: 25000 28.5926 31.4194 -59.8754 31.0665 35.5115 -29.691 -59.0019 -29.3176 -1.375 TIMING: 25000 CPU: 236.604, 0.00943452/step Wall: 236.604, 0.00943452/step, 0.196552 hours remaining, 3816.679688 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 1877.5792 10517.8025 6953.3608 89.8690 -81159.8731 409.6593 0.0000 0.0000 24416.0312 -36895.5711 310.2821 -61311.6023 -36706.0594 310.4897 -1.7308 10.2866 349072.8255 20.4317 20.9097 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 420.327 239.283 171.399 239.283 -431.084 158.103 171.399 158.103 244.838 GPRESSURE: 25500 429.111 274.461 166.627 132.067 -320.927 221.907 205.249 235.356 119.12 PRESSAVG: 25500 15.2662 31.2667 -55.9945 31.2667 10.9112 -28.4325 -55.9945 -28.4325 5.63441 GPRESSAVG: 25500 17.3056 30.2126 -56.034 31.9579 11.4198 -27.5551 -54.4469 -29.4955 3.91995 TIMING: 25500 CPU: 241.327, 0.00944581/step Wall: 241.327, 0.00944581/step, 0.195476 hours remaining, 3816.679688 MB of memory in use. ENERGY: 25500 1892.1910 10392.9687 6972.8539 101.0592 -81304.2286 547.9925 0.0000 0.0000 24391.2612 -37005.9021 309.9673 -61397.1634 -36915.0699 311.6019 78.0272 75.7680 350112.6394 10.6040 10.8818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 261.409 LDB: ============== END OF LOAD BALANCING =============== 261.409 LDB: =============== DONE WITH MIGRATION ================ 261.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 261.783 LDB: Largest compute 3320 load 0.040269 is 12.2% of average load 0.330100 LDB: Average compute 0.011226 is 3.4% of average load 0.330100 LDB: TIME 261.786 LOAD: AVG 0.3301 MAX 0.357958 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.68 MB LDB: TIME 261.788 LOAD: AVG 0.3301 MAX 0.357958 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: TIME 261.793 LOAD: AVG 0.3301 MAX 0.34806 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: ============== END OF LOAD BALANCING =============== 261.796 LDB: =============== DONE WITH MIGRATION ================ 261.798 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 -242.413 255.481 46.5157 255.481 -147.983 -240.346 46.5157 -240.346 -359.34 GPRESSURE: 26000 -388.636 44.3441 -53.3797 336.63 -88.1545 -213.325 22.8003 -171.585 -300.845 PRESSAVG: 26000 -3.37875 -2.62965 -42.1549 -2.62965 -47.3131 -24.67 -42.1549 -24.67 -5.25249 GPRESSAVG: 26000 -4.11558 -2.61303 -44.721 -0.636657 -46.2894 -22.7186 -42.4831 -26.6952 -6.3623 TIMING: 26000 CPU: 245.997, 0.0093407/step Wall: 245.997, 0.0093407/step, 0.192003 hours remaining, 3816.679688 MB of memory in use. ENERGY: 26000 1925.6001 10558.4010 7022.8037 89.5513 -81372.7344 423.6480 0.0000 0.0000 24325.2743 -37027.4560 309.1288 -61352.7303 -36852.1141 311.3325 -249.9118 -259.2119 349927.2882 -18.6481 -18.9224 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 -20.5135 -212.317 15.5938 -212.317 -45.0499 375.531 15.5938 375.531 476.626 GPRESSURE: 26500 -1.28086 -252.997 -127.738 -141.626 1.43992 246.927 51.5295 345.147 513.585 PRESSAVG: 26500 14.5249 -31.6354 -44.4484 -31.6354 -48.9826 -43.3127 -44.4484 -43.3127 -7.92087 GPRESSAVG: 26500 14.1879 -32.0269 -44.5115 -31.2386 -50.1654 -45.5484 -44.1742 -43.7631 -8.04938 TIMING: 26500 CPU: 250.705, 0.00941592/step Wall: 250.705, 0.00941592/step, 0.192242 hours remaining, 3816.679688 MB of memory in use. ENERGY: 26500 1912.7985 10552.8296 6972.2685 82.8010 -81332.9245 532.2840 0.0000 0.0000 24437.9761 -36841.9669 310.5610 -61279.9430 -36620.2533 310.5249 137.0210 171.2480 350641.0064 -14.1262 -14.6756 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 83.9751 -181.199 -216.959 -181.199 172.811 -165.759 -216.959 -165.759 770.684 GPRESSURE: 27000 145.443 -214.313 -160.939 -87.926 260.528 -158.43 -50.7572 4.00076 682.786 PRESSAVG: 27000 4.36607 -54.0818 -81.9664 -54.0818 13.9021 -3.9265 -81.9664 -3.9265 -2.76098 GPRESSAVG: 27000 4.45446 -55.48 -81.8953 -54.7553 14.1873 -3.78781 -80.3489 -1.46741 -0.956157 TIMING: 27000 CPU: 255.385, 0.00935929/step Wall: 255.385, 0.00935929/step, 0.189786 hours remaining, 3816.679688 MB of memory in use. ENERGY: 27000 1911.0334 10426.5423 6917.8855 91.4912 -81553.1915 678.2457 0.0000 0.0000 24354.3064 -37173.6870 309.4977 -61527.9935 -37010.1494 310.6106 342.4900 362.9187 349339.8689 5.1691 5.8952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 276.411 LDB: ============== END OF LOAD BALANCING =============== 276.411 LDB: =============== DONE WITH MIGRATION ================ 276.412 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 276.788 LDB: Largest compute 149 load 0.043258 is 13.1% of average load 0.330258 LDB: Average compute 0.011232 is 3.4% of average load 0.330258 LDB: TIME 276.79 LOAD: AVG 0.330258 MAX 0.366494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.68 MB LDB: TIME 276.793 LOAD: AVG 0.330258 MAX 0.366494 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: TIME 276.798 LOAD: AVG 0.330258 MAX 0.34796 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: ============== END OF LOAD BALANCING =============== 276.801 LDB: =============== DONE WITH MIGRATION ================ 276.803 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 -148.925 -115.612 -160.629 -115.612 -194.004 17.5116 -160.629 17.5116 135.486 GPRESSURE: 27500 -105.705 175.03 -220.403 -15.9502 -242.339 -144.256 -182.048 189.231 201.679 PRESSAVG: 27500 13.4236 -38.2347 -41.3548 -38.2347 49.7057 10.8316 -41.3548 10.8316 21.8957 GPRESSAVG: 27500 14.0079 -37.4641 -40.1735 -37.1212 47.6944 8.1253 -42.3528 13.216 21.856 TIMING: 27500 CPU: 260.092, 0.00941495/step Wall: 260.092, 0.00941495/step, 0.189607 hours remaining, 3816.679688 MB of memory in use. ENERGY: 27500 1868.4180 10510.3574 6975.5125 103.0012 -81319.5924 486.7938 0.0000 0.0000 24444.3809 -36931.1286 310.6424 -61375.5095 -36604.3125 308.9579 -69.1473 -48.7884 350499.6302 28.3417 27.8528 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 228.273 -183.606 -287.505 -183.606 -19.3535 -67.4531 -287.505 -67.4531 -471.765 GPRESSURE: 28000 281.38 -135.672 -207.846 -138.596 63.1339 -150.261 -49.8796 -48.7542 -433.158 PRESSAVG: 28000 -56.16 30.3515 -56.2866 30.3515 -121.689 5.63914 -56.2866 5.63914 -0.309859 GPRESSAVG: 28000 -56.3201 29.8037 -55.7406 29.9986 -121.004 6.29013 -54.9912 4.94361 1.01526 TIMING: 28000 CPU: 264.78, 0.00937632/step Wall: 264.78, 0.00937632/step, 0.187526 hours remaining, 3816.679688 MB of memory in use. ENERGY: 28000 1952.2827 10464.0193 6931.6608 90.9403 -81254.7336 501.9798 0.0000 0.0000 24377.1223 -36936.7283 309.7876 -61313.8506 -36648.2201 310.1055 -87.6151 -29.5480 351138.3385 -59.3861 -58.7696 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 -504.396 439.891 -19.3561 439.891 119.778 -147.762 -19.3561 -147.762 -1156.28 GPRESSURE: 28500 -556.413 213.141 1.35155 434.894 113.151 -202.477 61.577 -352.563 -1021.73 PRESSAVG: 28500 -46.303 -47.3634 -25.5453 -47.3634 8.83411 -36.7357 -25.5453 -36.7357 -4.63919 GPRESSAVG: 28500 -44.6544 -48.4964 -25.9931 -45.7439 8.12389 -35.7295 -27.2357 -36.2115 -6.04856 TIMING: 28500 CPU: 269.445, 0.00932887/step Wall: 269.445, 0.00932887/step, 0.185282 hours remaining, 3816.679688 MB of memory in use. ENERGY: 28500 1915.9443 10493.1882 6919.7838 88.4787 -81260.5017 513.5606 0.0000 0.0000 24446.9285 -36882.6176 310.6747 -61329.5461 -36652.4580 309.8522 -513.6335 -488.3298 350887.3578 -14.0360 -14.1930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 291.408 LDB: ============== END OF LOAD BALANCING =============== 291.408 LDB: =============== DONE WITH MIGRATION ================ 291.409 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 291.785 LDB: Largest compute 3166 load 0.040535 is 12.2% of average load 0.331376 LDB: Average compute 0.011259 is 3.4% of average load 0.331376 LDB: TIME 291.787 LOAD: AVG 0.331376 MAX 0.366182 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.68 MB LDB: TIME 291.79 LOAD: AVG 0.331376 MAX 0.366182 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: TIME 291.793 LOAD: AVG 0.331376 MAX 0.349321 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: ============== END OF LOAD BALANCING =============== 291.796 LDB: =============== DONE WITH MIGRATION ================ 291.798 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 -145.547 139.625 -800.492 139.625 -120.142 -395.335 -800.492 -395.335 -180.874 GPRESSURE: 29000 -232.251 206.839 -831.853 181.734 18.3228 -180.149 -603.091 -305.147 -199.298 PRESSAVG: 29000 -88.0001 -6.7464 -16.798 -6.7464 -21.7347 4.03425 -16.798 4.03425 1.11364 GPRESSAVG: 29000 -90.0618 -6.49465 -17.4052 -5.63161 -20.6411 6.23225 -14.835 3.93959 2.10551 TIMING: 29000 CPU: 274.163, 0.00943708/step Wall: 274.163, 0.00943708/step, 0.18612 hours remaining, 3816.679688 MB of memory in use. ENERGY: 29000 1921.2963 10353.0972 6968.8763 89.2908 -81515.0404 633.3720 0.0000 0.0000 24587.3457 -36961.7622 312.4592 -61549.1079 -36770.2248 310.4248 -148.8544 -137.7423 349387.1813 -36.2071 -36.1992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 44.2005 -147.919 279.963 -147.919 234.651 -164.679 279.963 -164.679 -198.735 GPRESSURE: 29500 -74.9253 -100.529 381.043 31.9662 348.811 -215.24 348.159 -355.192 -106.619 PRESSAVG: 29500 1.51207 9.96956 -33.6363 9.96956 17.4961 -16.2123 -33.6363 -16.2123 7.90286 GPRESSAVG: 29500 0.501706 10.3393 -33.211 11.7778 17.3173 -16.5555 -36.7842 -17.6425 7.50783 TIMING: 29500 CPU: 278.851, 0.00937446/step Wall: 278.851, 0.00937446/step, 0.183583 hours remaining, 3816.679688 MB of memory in use. ENERGY: 29500 1881.3720 10428.3478 6925.5183 94.0115 -81677.9387 741.9470 0.0000 0.0000 24259.1305 -37347.6116 308.2882 -61606.7421 -37204.8646 309.8226 26.7053 55.7554 350672.2703 8.9704 8.4423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 -58.8762 -12.3421 -33.3441 -12.3421 -435.408 -112.926 -33.3441 -112.926 38.303 GPRESSURE: 30000 175.166 -2.68707 -91.6401 -76.9453 -517.841 -113.142 1.67899 26.1793 83.7703 PRESSAVG: 30000 -14.548 -3.6871 58.6525 -3.6871 -24.2988 18.0219 58.6525 18.0219 18.2012 GPRESSAVG: 30000 -14.5533 -6.56264 58.0957 -3.35368 -24.6733 19.2407 58.584 18.5542 17.1531 TIMING: 30000 CPU: 283.575, 0.00944816/step Wall: 283.575, 0.00944816/step, 0.183714 hours remaining, 3816.679688 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 1903.5929 10479.3944 6986.5752 85.3584 -81539.0323 696.8684 0.0000 0.0000 24719.2752 -36667.9678 314.1358 -61387.2430 -36219.1058 308.3119 -151.9937 -86.3012 351176.0547 -6.8818 -7.3578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -601.951 -356.109 489.795 -356.109 -467.291 17.4899 489.795 17.4899 -276.625 GPRESSURE: 30500 -488.902 -209.986 579.91 -304.547 -293.58 41.0813 319.602 36.528 -479.665 PRESSAVG: 30500 -60.303 55.6452 -28.9612 55.6452 -76.3613 -15.804 -28.9612 -15.804 -13.6973 GPRESSAVG: 30500 -59.3439 54.115 -29.6639 56.0141 -76.8452 -16.0441 -30.2493 -16.5454 -13.1225 TIMING: 30500 CPU: 288.235, 0.0093205/step Wall: 288.235, 0.0093205/step, 0.179937 hours remaining, 3816.679688 MB of memory in use. ENERGY: 30500 1896.8663 10499.2249 6893.1798 93.1783 -81388.1115 523.7373 0.0000 0.0000 24231.2755 -37250.6495 307.9342 -61481.9249 -37303.3571 311.8102 -448.6225 -420.7157 351989.6245 -50.1205 -49.7705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 306.456 LDB: ============== END OF LOAD BALANCING =============== 306.456 LDB: =============== DONE WITH MIGRATION ================ 306.457 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 306.828 LDB: Largest compute 114 load 0.038766 is 11.8% of average load 0.329319 LDB: Average compute 0.011188 is 3.4% of average load 0.329319 LDB: TIME 306.83 LOAD: AVG 0.329319 MAX 0.355175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.68 MB LDB: TIME 306.833 LOAD: AVG 0.329319 MAX 0.355175 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: TIME 306.835 LOAD: AVG 0.329319 MAX 0.346963 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: ============== END OF LOAD BALANCING =============== 306.837 LDB: =============== DONE WITH MIGRATION ================ 306.84 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 327.807 10.7039 353.908 10.7039 484.589 -147.157 353.908 -147.157 778.69 GPRESSURE: 31000 462.593 -103.351 228.204 17.9432 361.615 -262.166 300.499 -166.382 854.723 PRESSAVG: 31000 -72.9822 49.0607 35.7467 49.0607 -119.469 -73.3232 35.7467 -73.3232 -1.52638 GPRESSAVG: 31000 -72.7086 49.2981 34.3602 51.2618 -120.665 -72.1451 35.9322 -72.1692 -1.51932 TIMING: 31000 CPU: 292.932, 0.00939381/step Wall: 292.932, 0.00939381/step, 0.180048 hours remaining, 3816.679688 MB of memory in use. ENERGY: 31000 1881.6817 10427.7377 6920.5687 84.6600 -81713.4503 917.7324 0.0000 0.0000 24373.7400 -37107.3297 309.7447 -61481.0697 -36956.5502 309.6216 530.3621 559.6439 350675.0999 -64.6590 -64.9642 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 -27.6538 91.8632 -51.0578 91.8632 444.63 -155.878 -51.0578 -155.878 374.017 GPRESSURE: 31500 43.8625 92.2295 26.5589 232.599 362.058 -203.391 -129.526 -77.1935 422.52 PRESSAVG: 31500 -119.183 23.6481 -6.1894 23.6481 -128.349 1.25108 -6.1894 1.25108 1.9854 GPRESSAVG: 31500 -118.404 24.5257 -7.55202 24.829 -127.596 1.19936 -5.09992 2.78013 3.37374 TIMING: 31500 CPU: 297.616, 0.00936811/step Wall: 297.616, 0.00936811/step, 0.178254 hours remaining, 3816.679688 MB of memory in use. ENERGY: 31500 1927.0585 10313.9263 6942.6229 91.5106 -81526.9357 658.6662 0.0000 0.0000 24520.9383 -37072.2130 311.6153 -61593.1513 -36789.2139 310.1264 263.6646 276.1470 350498.4831 -81.8489 -80.8756 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 116.007 87.7397 -316.707 87.7397 -159.419 -79.549 -316.707 -79.549 -106.436 GPRESSURE: 32000 52.7182 16.4087 -235.699 78.5938 -73.11 77.4543 -338.354 -54.7431 -45.7515 PRESSAVG: 32000 -96.5643 -19.1834 53.4418 -19.1834 -45.2321 -14.6017 53.4418 -14.6017 -8.29402 GPRESSAVG: 32000 -96.3201 -19.6039 52.8569 -19.3183 -44.7579 -15.2464 52.3539 -13.9658 -8.14459 TIMING: 32000 CPU: 302.301, 0.00936992/step Wall: 302.301, 0.00936992/step, 0.176987 hours remaining, 3816.679688 MB of memory in use. ENERGY: 32000 1933.2709 10509.4983 6927.3047 100.7257 -81344.5615 604.6117 0.0000 0.0000 24315.3770 -36953.7733 309.0030 -61269.1503 -36730.7051 309.8795 -49.9494 -22.0477 350861.7959 -50.0302 -49.7409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 321.465 LDB: ============== END OF LOAD BALANCING =============== 321.465 LDB: =============== DONE WITH MIGRATION ================ 321.466 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 321.843 LDB: Largest compute 850 load 0.040933 is 12.4% of average load 0.329522 LDB: Average compute 0.011228 is 3.4% of average load 0.329522 LDB: TIME 321.846 LOAD: AVG 0.329522 MAX 0.368696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.68 MB LDB: TIME 321.848 LOAD: AVG 0.329522 MAX 0.368696 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: TIME 321.853 LOAD: AVG 0.329522 MAX 0.347327 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.68 MB LDB: ============== END OF LOAD BALANCING =============== 321.856 LDB: =============== DONE WITH MIGRATION ================ 321.858 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 -7.81553 441.095 277.779 441.095 -215.105 245.684 277.779 245.684 227.91 GPRESSURE: 32500 121.363 370.616 396.619 277.844 -167.365 232.111 263.907 178.35 161.148 PRESSAVG: 32500 -49.7062 -5.83372 -5.29205 -5.83372 -55.2155 13.8358 -5.29205 13.8358 2.0355 GPRESSAVG: 32500 -50.5474 -4.81132 -6.00042 -8.87944 -54.7662 12.7669 -4.08763 14.3763 1.34047 TIMING: 32500 CPU: 306.985, 0.00936849/step Wall: 306.985, 0.00936849/step, 0.175659 hours remaining, 3816.679688 MB of memory in use. ENERGY: 32500 1900.5902 10560.1503 6960.9434 85.0783 -81395.3678 701.9762 0.0000 0.0000 24388.8375 -36797.7918 309.9365 -61186.6293 -36588.9698 310.9929 1.6633 38.3818 352652.3206 -34.2954 -34.6577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -166.512 220.437 138.095 220.437 172.959 400.215 138.095 400.215 -227.924 GPRESSURE: 33000 -229.227 304.812 184.965 211.045 146.132 490.873 129.055 248.487 -57.3888 PRESSAVG: 33000 -145.47 44.4214 13.2842 44.4214 -145.68 -0.985174 13.2842 -0.985174 -12.636 GPRESSAVG: 33000 -145.326 45.6899 11.2225 44.3974 -146.935 -2.79067 12.9847 0.264762 -11.7903 TIMING: 33000 CPU: 311.691, 0.00941284/step Wall: 311.691, 0.00941284/step, 0.175183 hours remaining, 3816.679688 MB of memory in use. ENERGY: 33000 1937.7097 10373.3619 6954.7579 92.2520 -81342.6092 778.0686 0.0000 0.0000 24415.8037 -36790.6554 310.2792 -61206.4591 -36555.3774 310.9009 -73.8259 -46.8281 352197.9144 -101.2619 -101.3503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -305.276 -74.4242 250.752 -74.4242 97.5122 -274.373 250.752 -274.373 285.756 GPRESSURE: 33500 -276.533 63.2922 243.884 57.4687 64.9256 -245.243 78.4221 -358.269 291.842 PRESSAVG: 33500 -131.25 35.4668 1.20917 35.4668 -86.557 -33.6204 1.20917 -33.6204 -7.48446 GPRESSAVG: 33500 -132.302 35.0119 0.177342 36.1956 -87.4254 -33.287 0.298554 -35.9393 -7.64562 TIMING: 33500 CPU: 316.35, 0.00931803/step Wall: 316.35, 0.00931803/step, 0.172125 hours remaining, 3822.679688 MB of memory in use. ENERGY: 33500 1900.2841 10600.1617 6892.1108 91.7273 -81706.7212 829.2892 0.0000 0.0000 24595.4323 -36797.7158 312.5620 -61393.1481 -36576.9385 310.0913 25.9974 26.7446 351353.3037 -75.0973 -75.7910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 336.428 LDB: ============== END OF LOAD BALANCING =============== 336.429 LDB: =============== DONE WITH MIGRATION ================ 336.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 336.799 LDB: Largest compute 2987 load 0.038430 is 11.7% of average load 0.329736 LDB: Average compute 0.011221 is 3.4% of average load 0.329736 LDB: TIME 336.802 LOAD: AVG 0.329736 MAX 0.355715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.68 MB LDB: TIME 336.804 LOAD: AVG 0.329736 MAX 0.355715 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.68 MB LDB: TIME 336.807 LOAD: AVG 0.329736 MAX 0.347537 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.68 MB LDB: ============== END OF LOAD BALANCING =============== 336.81 LDB: =============== DONE WITH MIGRATION ================ 336.812 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 -435.958 10.0336 284.667 10.0336 64.2517 -396.714 284.667 -396.714 264.174 GPRESSURE: 34000 -353.283 -103.816 274.597 117.942 191.846 -334.681 290.449 -460.655 108.059 PRESSAVG: 34000 -167.175 39.4107 48.2084 39.4107 -77.7321 -14.7579 48.2084 -14.7579 23.1093 GPRESSAVG: 34000 -167.095 39.1767 48.4076 39.4672 -79.5586 -14.0816 47.1786 -13.3857 22.8698 TIMING: 34000 CPU: 321.036, 0.00937092/step Wall: 321.036, 0.00937091/step, 0.1718 hours remaining, 3822.812500 MB of memory in use. ENERGY: 34000 1913.6143 10520.9366 6953.7954 93.2684 -81514.8351 621.6109 0.0000 0.0000 24305.3500 -37106.2595 308.8756 -61411.6095 -36976.7856 311.6147 -35.8442 -17.7926 351241.7072 -73.9325 -74.5945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 102.923 417.699 -135.19 417.699 119.537 136.528 -135.19 136.528 -23.3039 GPRESSURE: 34500 112.446 292.579 -196.319 384.621 149.516 58.2889 -113.476 181.825 6.65652 PRESSAVG: 34500 -119.742 -17.8357 19.5995 -17.8357 -93.6806 45.7746 19.5995 45.7746 -20.1019 GPRESSAVG: 34500 -121.957 -19.2265 20.0578 -18.0991 -93.8536 46.2833 19.2183 44.1733 -20.313 TIMING: 34500 CPU: 325.673, 0.00927382/step Wall: 325.673, 0.00927382/step, 0.168732 hours remaining, 3822.812500 MB of memory in use. ENERGY: 34500 1816.8410 10323.2448 6964.1397 96.3845 -81466.6916 576.5584 0.0000 0.0000 24368.1522 -37321.3709 309.6736 -61689.5231 -37166.0696 308.9633 66.3853 89.5397 351673.9262 -77.8415 -78.7077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 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 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 560.18 -38.3762 27.7028 -38.3762 529.816 -149.914 27.7028 -149.914 801.95 GPRESSURE: 35000 511.963 26.2426 -31.2582 -46.4768 494.866 -82.7115 -66.0186 -260.716 930.744 PRESSAVG: 35000 26.3095 -47.0466 27.4125 -47.0466 -78.8203 -10.1878 27.4125 -10.1878 6.06206 GPRESSAVG: 35000 28.5262 -48.4229 28.6533 -47.6074 -80.2573 -7.97502 25.8236 -9.92209 6.95308 TIMING: 35000 CPU: 330.35, 0.00935398/step Wall: 330.35, 0.00935398/step, 0.168891 hours remaining, 3822.812500 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 1857.6752 10430.3454 6972.5106 91.5619 -81891.4807 992.8307 0.0000 0.0000 24269.9376 -37276.6193 308.4255 -61546.5569 -37083.1385 309.1185 630.6489 645.8576 348751.2392 -15.4829 -14.9260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 351.374 LDB: ============== END OF LOAD BALANCING =============== 351.374 LDB: =============== DONE WITH MIGRATION ================ 351.376 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 351.752 LDB: Largest compute 3320 load 0.040792 is 12.4% of average load 0.329552 LDB: Average compute 0.011209 is 3.4% of average load 0.329552 LDB: TIME 351.754 LOAD: AVG 0.329552 MAX 0.359375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.81 MB LDB: TIME 351.757 LOAD: AVG 0.329552 MAX 0.359375 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: TIME 351.761 LOAD: AVG 0.329552 MAX 0.347447 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: ============== END OF LOAD BALANCING =============== 351.763 LDB: =============== DONE WITH MIGRATION ================ 351.765 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 -553.246 -1.9279 -290.516 -1.9279 -478.204 -103.152 -290.516 -103.152 395.609 GPRESSURE: 35500 -427.401 -49.6795 -308.504 -142.256 -448.823 -90.0501 -323.406 7.14846 354.181 PRESSAVG: 35500 -103.454 -9.32361 61.9532 -9.32361 -56.8167 -50.9556 61.9532 -50.9556 -8.33767 GPRESSAVG: 35500 -103.523 -6.721 62.314 -10.8706 -56.3848 -50.5399 62.5327 -51.5784 -9.83279 TIMING: 35500 CPU: 335.03, 0.00936109/step Wall: 335.03, 0.00936109/step, 0.16772 hours remaining, 3822.812500 MB of memory in use. ENERGY: 35500 1872.0954 10399.8556 6975.1243 95.8447 -81581.3161 803.4700 0.0000 0.0000 24405.9820 -37028.9442 310.1544 -61434.9262 -36786.5971 308.7711 -211.9467 -174.0141 351251.3650 -56.2029 -56.5801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 -690.569 -398.817 -122.82 -398.817 -73.7152 225.441 -122.82 225.441 -492.532 GPRESSURE: 36000 -748.909 -346.053 -118.907 -283.672 -188.202 307.548 -170.664 202.898 -309.845 PRESSAVG: 36000 -33.6122 -4.04284 23.3977 -4.04284 -54.9199 -63.2539 23.3977 -63.2539 0.854301 GPRESSAVG: 36000 -34.9525 -3.19174 23.2281 -3.51707 -54.4758 -61.4179 25.1611 -63.333 0.809801 TIMING: 36000 CPU: 339.759, 0.00945764/step Wall: 339.759, 0.00945764/step, 0.168136 hours remaining, 3822.812500 MB of memory in use. ENERGY: 36000 1881.2718 10334.1306 6966.6553 93.1701 -81558.9713 621.0970 0.0000 0.0000 24398.8701 -37263.7763 310.0640 -61662.6464 -37110.2859 310.0476 -418.9388 -415.6522 349648.1787 -29.2259 -29.5395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 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 36500 TO 310 KELVIN. PRESSURE: 36500 -244.277 97.9575 80.0076 97.9575 -86.9751 210.631 80.0076 210.631 -127.234 GPRESSURE: 36500 -191.264 -93.3558 48.7665 82.6198 -25.7802 200.389 249.618 210.557 -140.428 PRESSAVG: 36500 -66.9844 14.3327 11.687 14.3327 -60.1309 -36.6291 11.687 -36.6291 3.37739 GPRESSAVG: 36500 -65.0591 15.0693 11.0713 13.4697 -60.8847 -35.9375 11.8514 -38.118 3.30601 TIMING: 36500 CPU: 344.42, 0.00932136/step Wall: 344.42, 0.00932136/step, 0.164418 hours remaining, 3822.812500 MB of memory in use. ENERGY: 36500 1865.7316 10344.2998 6947.9038 91.7975 -81313.3886 412.8969 0.0000 0.0000 24340.6605 -37310.0985 309.3243 -61650.7590 -37130.9759 309.5707 -152.8287 -119.1575 349706.6017 -41.2460 -40.8793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 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 LDB: ============= START OF LOAD BALANCING ============== 366.408 LDB: ============== END OF LOAD BALANCING =============== 366.409 LDB: =============== DONE WITH MIGRATION ================ 366.409 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 366.787 LDB: Largest compute 1448 load 0.041490 is 12.6% of average load 0.329812 LDB: Average compute 0.011221 is 3.4% of average load 0.329812 LDB: TIME 366.789 LOAD: AVG 0.329812 MAX 0.360288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.81 MB LDB: TIME 366.792 LOAD: AVG 0.329812 MAX 0.360288 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: TIME 366.796 LOAD: AVG 0.329812 MAX 0.347782 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: ============== END OF LOAD BALANCING =============== 366.798 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 366.802 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 33.4698 -44.4937 -165.186 -44.4937 49.2296 59.5634 -165.186 59.5634 220.789 GPRESSURE: 37000 73.8892 -44.3933 -212.555 -109.49 -17.2283 119.097 -199.32 -91.0045 271.031 PRESSAVG: 37000 -86.9341 -14.0497 1.01586 -14.0497 -142.714 17.8282 1.01586 17.8282 -3.28601 GPRESSAVG: 37000 -83.9667 -13.7032 -1.42472 -13.9847 -143.17 17.534 1.23605 16.9667 -3.69996 TIMING: 37000 CPU: 349.183, 0.00952548/step Wall: 349.183, 0.00952548/step, 0.166696 hours remaining, 3822.812500 MB of memory in use. ENERGY: 37000 1906.4605 10308.3879 6986.2311 96.4688 -81415.2618 713.9823 0.0000 0.0000 24370.8196 -37032.9115 309.7075 -61403.7311 -36770.7528 309.0907 101.1628 109.2308 350505.1987 -77.6447 -76.9457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 171.915 -90.518 240.933 -90.518 -193.615 175.498 240.933 175.498 270.59 GPRESSURE: 37500 50.7604 -48.0446 185.78 50.5914 -10.1494 248.782 136.054 -62.7037 320.344 PRESSAVG: 37500 -50.515 3.28602 42.2384 3.28602 -91.8715 10.7558 42.2384 10.7558 -3.34249 GPRESSAVG: 37500 -49.6372 2.53924 42.846 4.38235 -92.9821 10.7893 42.7884 10.0003 -4.15606 TIMING: 37500 CPU: 353.832, 0.00929817/step Wall: 353.832, 0.00929817/step, 0.161427 hours remaining, 3822.812500 MB of memory in use. ENERGY: 37500 1887.6056 10327.4477 6965.3046 86.6769 -81243.6772 341.6237 0.0000 0.0000 24543.9405 -37091.0781 311.9076 -61635.0186 -36876.6896 310.5521 82.9633 120.3183 349748.1970 -48.5763 -48.9251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 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 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 -271.478 -240.907 210.519 -240.907 12.7266 -51.7723 210.519 -51.7723 470.386 GPRESSURE: 38000 -136.757 -198.774 212.807 -173.236 -41.7205 -99.5695 126.343 -145.85 474.45 PRESSAVG: 38000 -67.9811 17.1379 12.9975 17.1379 -144.843 4.12661 12.9975 4.12661 -18.0899 GPRESSAVG: 38000 -69.8193 18.3061 12.988 15.0512 -144.919 2.29352 10.8554 4.3982 -18.6355 TIMING: 38000 CPU: 358.544, 0.00942559/step Wall: 358.544, 0.00942559/step, 0.16233 hours remaining, 3822.812500 MB of memory in use. ENERGY: 38000 1859.2605 10413.1142 6943.9045 78.6482 -81508.7957 650.7111 0.0000 0.0000 24308.9622 -37254.1950 308.9215 -61563.1571 -37125.7739 309.2301 70.5448 98.6574 349892.0411 -76.9714 -77.7914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -407.807 132.369 174.367 132.369 -488.038 49.4277 174.367 49.4277 140.516 GPRESSURE: 38500 -414.145 65.5349 217.986 60.7196 -421.867 24.7212 211.556 74.0511 173.837 PRESSAVG: 38500 -46.1281 36.6521 -13.385 36.6521 -115.086 20.9033 -13.385 20.9033 3.5607 GPRESSAVG: 38500 -45.4154 35.8504 -11.5358 37.5741 -115.324 22.4277 -15.0704 22.5351 3.22722 TIMING: 38500 CPU: 363.216, 0.009343/step Wall: 363.216, 0.009343/step, 0.15961 hours remaining, 3822.812500 MB of memory in use. ENERGY: 38500 1884.0677 10547.4632 6963.3715 101.1440 -81611.6388 609.3622 0.0000 0.0000 24313.9054 -37192.3247 308.9843 -61506.2301 -37096.3004 309.7361 -251.7765 -220.7248 350541.1981 -52.5512 -52.5042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 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 LDB: ============= START OF LOAD BALANCING ============== 381.448 LDB: ============== END OF LOAD BALANCING =============== 381.448 LDB: =============== DONE WITH MIGRATION ================ 381.449 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 381.825 LDB: Largest compute 149 load 0.041181 is 12.5% of average load 0.329983 LDB: Average compute 0.011230 is 3.4% of average load 0.329983 LDB: TIME 381.827 LOAD: AVG 0.329983 MAX 0.361116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.81 MB LDB: TIME 381.829 LOAD: AVG 0.329983 MAX 0.361116 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: TIME 381.834 LOAD: AVG 0.329983 MAX 0.347869 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: ============== END OF LOAD BALANCING =============== 381.836 LDB: =============== DONE WITH MIGRATION ================ 381.838 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 -75.375 -173.406 -133.748 -173.406 154.804 0.217841 -133.748 0.217841 133.005 GPRESSURE: 39000 151.703 -141.173 -91.5241 -130.647 78.5713 17.9447 -34.3102 162.751 -34.5447 PRESSAVG: 39000 -43.7115 -6.39498 -14.8493 -6.39498 31.8115 -21.5719 -14.8493 -21.5719 7.96092 GPRESSAVG: 39000 -42.9271 -7.75616 -16.8519 -4.15215 32.3689 -21.817 -14.3859 -21.2053 6.81826 TIMING: 39000 CPU: 367.902, 0.00937279/step Wall: 367.902, 0.00937279/step, 0.158817 hours remaining, 3822.812500 MB of memory in use. ENERGY: 39000 1877.1616 10286.2115 6879.5808 89.7514 -81659.4966 754.2992 0.0000 0.0000 24359.1959 -37413.2962 309.5598 -61772.4921 -37242.2176 308.4254 70.8115 65.2431 349858.9024 -1.3130 -1.2467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 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 39500 TO 310 KELVIN. PRESSURE: 39500 204.099 -337.956 21.8766 -337.956 -222.695 102.008 21.8766 102.008 245.838 GPRESSURE: 39500 116.124 -246.773 81.7151 -247.334 -100.746 157.799 -18.3617 8.67398 256.259 PRESSAVG: 39500 -106.184 -12.4753 -27.3886 -12.4753 -79.3202 -46.4302 -27.3886 -46.4302 -16.903 GPRESSAVG: 39500 -105.31 -12.1911 -26.2041 -12.2733 -80.0983 -45.134 -29.0611 -47.5046 -17.45 TIMING: 39500 CPU: 372.571, 0.00933685/step Wall: 372.571, 0.00933685/step, 0.156911 hours remaining, 3822.812500 MB of memory in use. ENERGY: 39500 1901.2714 10440.5821 6898.2894 83.5914 -81348.7821 441.7327 0.0000 0.0000 24079.1342 -37504.1808 306.0008 -61583.3150 -37529.5852 308.8124 75.7474 90.5456 350187.7606 -67.4690 -67.6194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 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 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 -128.116 252.123 -12.3907 252.123 322.774 -48.8488 -12.3907 -48.8488 -399.983 GPRESSURE: 40000 -148.957 375.62 46.0005 257.215 397.454 5.30434 -53.03 -100.191 -277.738 PRESSAVG: 40000 -105.782 -11.6497 -86.4128 -11.6497 -29.5006 -14.7258 -86.4128 -14.7258 -13.9099 GPRESSAVG: 40000 -106.686 -10.1383 -86.3351 -11.9005 -29.6443 -17.0782 -84.2827 -11.801 -13.3997 TIMING: 40000 CPU: 377.271, 0.00940005/step Wall: 377.271, 0.00940005/step, 0.156668 hours remaining, 3822.812500 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 1882.1915 10293.9453 6914.0430 88.1144 -81292.8947 454.3715 0.0000 0.0000 24508.3045 -37151.9247 311.4547 -61660.2292 -36848.7391 308.6736 -68.4415 -9.7468 349933.1539 -49.7307 -49.9101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 396.424 LDB: ============== END OF LOAD BALANCING =============== 396.424 LDB: =============== DONE WITH MIGRATION ================ 396.425 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 396.8 LDB: Largest compute 282 load 0.040869 is 12.4% of average load 0.330217 LDB: Average compute 0.011230 is 3.4% of average load 0.330217 LDB: TIME 396.802 LOAD: AVG 0.330217 MAX 0.359616 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.81 MB LDB: TIME 396.804 LOAD: AVG 0.330217 MAX 0.359616 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: TIME 396.81 LOAD: AVG 0.330217 MAX 0.348113 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: ============== END OF LOAD BALANCING =============== 396.812 LDB: =============== DONE WITH MIGRATION ================ 396.814 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 -89.1268 -351.154 -303.382 -351.154 -364.544 -248.064 -303.382 -248.064 783.535 GPRESSURE: 40500 -1.64676 -454.805 -269.602 -351.351 -379.11 -278.476 -164.156 -277.278 811.897 PRESSAVG: 40500 42.9666 6.79761 -1.97945 6.79761 82.9504 3.64599 -1.97945 3.64599 -4.49997 GPRESSAVG: 40500 42.4429 5.61757 0.139467 6.96135 82.0394 3.59595 -0.674747 3.80331 -4.09399 TIMING: 40500 CPU: 381.957, 0.00937246/step Wall: 381.957, 0.00937246/step, 0.154906 hours remaining, 3822.812500 MB of memory in use. ENERGY: 40500 1816.1936 10462.7706 6937.4432 89.6197 -81420.9729 601.2459 0.0000 0.0000 24568.7242 -36944.9756 312.2225 -61513.6998 -36689.7244 309.0955 109.9548 143.7134 349146.0598 40.4724 40.1294 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 -12.8096 52.3669 -225.11 52.3669 57.1268 168.574 -225.11 168.574 133.187 GPRESSURE: 41000 95.5443 85.3846 -274.577 13.5903 91.1312 312.689 -205.134 247.982 166.576 PRESSAVG: 41000 20.4254 22.0649 -4.72029 22.0649 30.593 -32.4371 -4.72029 -32.4371 5.0615 GPRESSAVG: 41000 20.8365 20.2271 -6.57074 21.1144 31.5669 -32.6283 -6.03941 -31.5801 4.49439 TIMING: 41000 CPU: 386.628, 0.00934193/step Wall: 386.628, 0.00934193/step, 0.153104 hours remaining, 3822.812500 MB of memory in use. ENERGY: 41000 1922.1274 10474.0049 6934.0736 77.7627 -81279.0170 540.5628 0.0000 0.0000 24553.2031 -36777.2825 312.0253 -61330.4856 -36591.0699 311.1174 59.1682 117.7504 350996.6571 18.6933 18.9659 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 510.121 134.927 252.41 134.927 236.434 216.887 252.41 216.887 291.585 GPRESSURE: 41500 559.356 204.284 160.202 66.6316 140.286 170.505 78.759 359.039 330.798 PRESSAVG: 41500 -5.9873 -2.57594 -10.1645 -2.57594 51.425 -25.2428 -10.1645 -25.2428 -0.6582 GPRESSAVG: 41500 -5.78336 -4.87474 -7.64719 -4.01577 50.1225 -27.8524 -10.7414 -24.8907 -0.978605 TIMING: 41500 CPU: 391.284, 0.00931113/step Wall: 391.284, 0.00931112/step, 0.151306 hours remaining, 3822.812500 MB of memory in use. ENERGY: 41500 1892.2708 10486.9621 6962.5139 95.1914 -81503.4019 668.4895 0.0000 0.0000 24212.3292 -37185.6451 307.6934 -61397.9743 -37164.3206 311.5578 346.0466 343.4800 349814.7677 14.9265 14.4535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 411.37 LDB: ============== END OF LOAD BALANCING =============== 411.371 LDB: =============== DONE WITH MIGRATION ================ 411.372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 411.741 LDB: Largest compute 3345 load 0.039517 is 11.9% of average load 0.330720 LDB: Average compute 0.011253 is 3.4% of average load 0.330720 LDB: TIME 411.744 LOAD: AVG 0.33072 MAX 0.363696 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.81 MB LDB: TIME 411.746 LOAD: AVG 0.33072 MAX 0.363696 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: TIME 411.749 LOAD: AVG 0.33072 MAX 0.348716 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3822.81 MB LDB: ============== END OF LOAD BALANCING =============== 411.752 LDB: =============== DONE WITH MIGRATION ================ 411.754 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 -139.035 227.176 -326.527 227.176 -421.495 -385.152 -326.527 -385.152 -69.0233 GPRESSURE: 42000 -215.938 154.832 -390.22 226.299 -333.585 -397.626 -248.342 -160.839 -13.4778 PRESSAVG: 42000 -41.8924 23.5986 -21.9401 23.5986 20.3323 -58.1673 -21.9401 -58.1673 -1.48354 GPRESSAVG: 42000 -44.1875 22.5987 -21.429 24.0281 22.2938 -58.5363 -21.792 -56.1506 -1.49213 TIMING: 42000 CPU: 395.992, 0.00941624/step Wall: 395.992, 0.00941624/step, 0.151706 hours remaining, 3822.812500 MB of memory in use. ENERGY: 42000 1913.5450 10523.2619 6900.1725 93.3987 -81311.7212 456.2389 0.0000 0.0000 24213.2587 -37211.8454 307.7052 -61425.1041 -36996.0173 309.3531 -209.8511 -187.6671 349660.2803 -7.6812 -7.7953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -2.12653 -234.01 84.0207 -234.01 143.303 126.059 84.0207 126.059 33.7104 GPRESSURE: 42500 162.462 -144.296 204.296 -240.739 26.9014 181.652 137.59 274.889 -11.6168 PRESSAVG: 42500 64.8109 -20.6451 -48.9183 -20.6451 57.6779 -25.2581 -48.9183 -25.2581 2.03783 GPRESSAVG: 42500 65.1538 -23.689 -48.2959 -20.3276 57.4354 -23.2426 -46.8764 -26.0891 2.57121 TIMING: 42500 CPU: 400.706, 0.00942798/step Wall: 400.706, 0.00942798/step, 0.150586 hours remaining, 3828.812500 MB of memory in use. ENERGY: 42500 1850.0686 10527.7875 6952.8856 105.0640 -81521.5167 645.1137 0.0000 0.0000 24470.2127 -36970.3847 310.9706 -61440.5974 -36841.4793 310.4953 58.2956 59.2487 350398.2307 41.5089 41.7201 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 526.878 -65.527 61.8288 -65.527 258.211 -95.1262 61.8288 -95.1262 -14.6941 GPRESSURE: 43000 613.616 -27.9969 -6.69612 39.9204 218.349 -52.057 295.76 19.17 -28.8906 PRESSAVG: 43000 51.8049 -27.0472 24.6757 -27.0472 42.5701 9.57711 24.6757 9.57711 -10.5817 GPRESSAVG: 43000 51.8731 -27.3649 24.1748 -26.9123 42.6449 10.5928 23.4422 7.4824 -9.81815 TIMING: 43000 CPU: 405.437, 0.00946323/step Wall: 405.437, 0.00946323/step, 0.149834 hours remaining, 3828.812500 MB of memory in use. ENERGY: 43000 1882.8727 10484.6237 6978.7106 79.3468 -81427.7067 618.9073 0.0000 0.0000 24499.2182 -36884.0274 311.3393 -61383.2456 -36727.4548 310.3154 256.7983 267.6915 350312.0950 27.9311 28.2333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 426.475 LDB: ============== END OF LOAD BALANCING =============== 426.475 LDB: =============== DONE WITH MIGRATION ================ 426.476 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 426.855 LDB: Largest compute 1140 load 0.040816 is 12.4% of average load 0.329767 LDB: Average compute 0.011220 is 3.4% of average load 0.329767 LDB: TIME 426.858 LOAD: AVG 0.329767 MAX 0.359178 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3828.81 MB LDB: TIME 426.86 LOAD: AVG 0.329767 MAX 0.359178 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3828.81 MB LDB: TIME 426.863 LOAD: AVG 0.329767 MAX 0.347485 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3828.81 MB LDB: ============== END OF LOAD BALANCING =============== 426.865 LDB: =============== DONE WITH MIGRATION ================ 426.868 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -503.847 -401.702 14.2993 -401.702 -304.453 -324.745 14.2993 -324.745 -323.692 GPRESSURE: 43500 -530.966 -146.343 140.41 -280.734 -290.876 -381.022 24.462 -93.1738 -288.36 PRESSAVG: 43500 19.2928 -67.6729 -43.9497 -67.6729 2.44933 34.4621 -43.9497 34.4621 1.85692 GPRESSAVG: 43500 20.0681 -66.7441 -43.7684 -66.9986 4.06517 33.1231 -44.0891 37.6034 2.70863 TIMING: 43500 CPU: 410.149, 0.00942403/step Wall: 410.149, 0.00942404/step, 0.147905 hours remaining, 3828.812500 MB of memory in use. ENERGY: 43500 1978.8976 10380.6637 6878.0592 95.1789 -81368.5366 559.4175 0.0000 0.0000 24413.8021 -37062.5176 310.2538 -61476.3197 -36922.8468 310.2844 -377.3307 -370.0677 350181.2549 7.8663 8.9473 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 149.601 -366.27 48.0742 -366.27 277.398 146.356 48.0742 146.356 528.149 GPRESSURE: 44000 20.152 -428.907 193.682 -404.226 461.148 93.0175 135.41 84.5958 592.917 PRESSAVG: 44000 -9.05496 -69.9327 60.842 -69.9327 -20.6111 52.0215 60.842 52.0215 7.91932 GPRESSAVG: 44000 -7.26203 -71.1111 59.1047 -71.2709 -21.0851 51.944 60.962 51.5981 7.46769 TIMING: 44000 CPU: 414.905, 0.00951095/step Wall: 414.905, 0.00951095/step, 0.147948 hours remaining, 3828.812500 MB of memory in use. ENERGY: 44000 1910.0945 10550.7202 6905.8075 86.4518 -81564.1048 681.2766 0.0000 0.0000 24357.0781 -37072.6760 309.5329 -61429.7542 -36883.3276 309.9524 318.3826 358.0724 350724.7900 -7.2489 -6.9598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 299.976 341.444 -105.436 341.444 151.367 193.554 -105.436 193.554 -33.6698 GPRESSURE: 44500 264.094 137.255 -10.2638 234.457 232.242 193.543 47.9782 299.19 -5.26057 PRESSAVG: 44500 -24.7604 -58.727 12.3316 -58.727 19.8027 60.538 12.3316 60.538 -4.20126 GPRESSAVG: 44500 -25.8399 -60.6606 13.8525 -59.7032 21.0982 62.4863 12.475 61.2295 -4.17315 TIMING: 44500 CPU: 419.577, 0.0093441/step Wall: 419.577, 0.0093441/step, 0.144055 hours remaining, 3828.812500 MB of memory in use. ENERGY: 44500 1856.6029 10420.8233 7032.8228 92.0401 -81324.4499 551.6560 0.0000 0.0000 24307.4500 -37063.0547 308.9022 -61370.5047 -36848.2167 309.9343 139.2242 163.6920 350441.2431 -3.0530 -2.9716 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 ============== 441.548 LDB: ============== END OF LOAD BALANCING =============== 441.548 LDB: =============== DONE WITH MIGRATION ================ 441.549 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 441.923 LDB: Largest compute 1294 load 0.042289 is 12.8% of average load 0.330032 LDB: Average compute 0.011241 is 3.4% of average load 0.330032 LDB: TIME 441.926 LOAD: AVG 0.330032 MAX 0.358545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3828.81 MB LDB: TIME 441.928 LOAD: AVG 0.330032 MAX 0.358545 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3828.81 MB LDB: TIME 441.93 LOAD: AVG 0.330032 MAX 0.347979 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3828.81 MB LDB: ============== END OF LOAD BALANCING =============== 441.933 LDB: =============== DONE WITH MIGRATION ================ 441.935 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 188.577 -19.0875 -99.1364 -19.0875 173.844 -170.239 -99.1364 -170.239 140.013 GPRESSURE: 45000 236.469 30.5082 24.6099 82.6818 198.51 -154.086 -53.6074 -119.574 118.249 PRESSAVG: 45000 -11.675 -47.1982 11.641 -47.1982 -2.12333 29.6953 11.641 29.6953 4.44935 GPRESSAVG: 45000 -12.9769 -48.3556 11.8653 -48.0375 -1.86879 28.9555 14.4197 28.9709 3.41895 TIMING: 45000 CPU: 424.294, 0.00943362/step Wall: 424.294, 0.00943362/step, 0.144125 hours remaining, 3828.812500 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 1860.5353 10628.9471 6952.9035 81.8579 -81120.5557 446.3430 0.0000 0.0000 24339.1354 -36810.8335 309.3049 -61149.9688 -36644.7435 309.5683 167.4782 184.4097 349924.5410 -3.1163 -3.8089 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 -74.55 169.96 -0.458196 169.96 371.859 341.501 -0.458196 341.501 -19.4714 GPRESSURE: 45500 96.6921 52.2852 -60.6536 283.125 166.638 254.747 35.2595 240.299 109.297 PRESSAVG: 45500 -33.9626 -18.6232 52.2191 -18.6232 -22.0186 -67.1784 52.2191 -67.1784 1.33346 GPRESSAVG: 45500 -33.9159 -19.1122 50.9943 -18.929 -23.3141 -66.3288 51.5857 -65.0875 2.2694 TIMING: 45500 CPU: 429.027, 0.00946669/step Wall: 429.027, 0.0094667/step, 0.143315 hours remaining, 3834.812500 MB of memory in use. ENERGY: 45500 1947.8792 10450.5519 6915.3721 89.1495 -81337.4330 717.9571 0.0000 0.0000 24457.9026 -36758.6205 310.8142 -61216.5231 -36654.3640 312.0911 92.6126 124.2090 349551.2816 -18.2159 -18.3202 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 481.787 127.524 152.255 127.524 958.786 289.227 152.255 289.227 998.601 GPRESSURE: 46000 635.516 212.768 147.756 8.10213 967.535 182.432 164.263 363.932 940.405 PRESSAVG: 46000 7.14513 -22.6104 47.4963 -22.6104 7.0895 -48.7062 47.4963 -48.7062 -5.46062 GPRESSAVG: 46000 7.40205 -22.4876 48.2408 -22.2334 6.60342 -48.0396 48.1855 -49.4641 -6.16986 TIMING: 46000 CPU: 433.665, 0.00927605/step Wall: 433.665, 0.00927605/step, 0.139141 hours remaining, 3834.812500 MB of memory in use. ENERGY: 46000 1904.1435 10485.2010 6950.7161 89.5902 -81532.6833 795.7675 0.0000 0.0000 24354.1550 -36953.1098 309.4958 -61307.2649 -36822.0340 311.0692 813.0581 847.8188 350825.8257 2.9247 2.6119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -127.459 116.745 -194.555 116.745 -39.0689 28.4018 -194.555 28.4018 -17.3683 GPRESSURE: 46500 -16.932 -11.956 -48.2921 94.1006 -28.2368 73.172 -365.563 14.0242 -43.0914 PRESSAVG: 46500 -15.0001 -59.7911 -0.992956 -59.7911 31.1281 8.08272 -0.992956 8.08272 8.10331 GPRESSAVG: 46500 -15.7533 -59.1586 -1.45284 -60.3754 32.3297 8.68027 1.55127 9.26527 9.518 TIMING: 46500 CPU: 438.283, 0.00923631/step Wall: 438.283, 0.00923631/step, 0.137262 hours remaining, 3834.812500 MB of memory in use. ENERGY: 46500 1898.3628 10424.1143 6990.8278 106.4397 -81224.6740 468.1235 0.0000 0.0000 24422.5956 -36914.2103 310.3655 -61336.8059 -36657.0204 310.5792 -61.2986 -29.4201 350297.4541 8.0771 8.6981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 456.528 LDB: ============== END OF LOAD BALANCING =============== 456.528 LDB: =============== DONE WITH MIGRATION ================ 456.529 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 456.899 LDB: Largest compute 2985 load 0.041661 is 12.6% of average load 0.329440 LDB: Average compute 0.011218 is 3.4% of average load 0.329440 LDB: TIME 456.902 LOAD: AVG 0.32944 MAX 0.359538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.81 MB LDB: TIME 456.904 LOAD: AVG 0.32944 MAX 0.359538 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.81 MB LDB: TIME 456.908 LOAD: AVG 0.32944 MAX 0.347369 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.81 MB LDB: ============== END OF LOAD BALANCING =============== 456.91 LDB: =============== DONE WITH MIGRATION ================ 456.913 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 -277.252 -413.498 -21.9219 -413.498 -296.47 77.641 -21.9219 77.641 -429.327 GPRESSURE: 47000 -211.541 -323.244 -50.1178 -376.868 -292.553 163.565 12.5022 13.4124 -447.521 PRESSAVG: 47000 10.4535 -64.4785 15.0498 -64.4785 -2.00079 -36.9842 15.0498 -36.9842 19.1871 GPRESSAVG: 47000 10.4421 -65.1253 12.7589 -63.8781 -3.51689 -36.1132 14.2614 -35.9291 17.3695 TIMING: 47000 CPU: 442.971, 0.00937604/step Wall: 442.971, 0.00937604/step, 0.138036 hours remaining, 3834.812500 MB of memory in use. ENERGY: 47000 1887.1156 10627.2709 6978.1562 85.9733 -81175.4499 582.4608 0.0000 0.0000 24489.2086 -36525.2644 311.2121 -61014.4730 -36345.3526 311.6750 -334.3500 -317.2052 352068.8264 9.2133 8.0982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 177.953 -241.084 224.79 -241.084 157.725 219.178 224.79 219.178 812.698 GPRESSURE: 47500 184.815 -222.94 176.254 -183.041 112.131 118.026 501.94 278.516 830.727 PRESSAVG: 47500 -34.44 -79.0105 19.1713 -79.0105 -45.5735 -13.1635 19.1713 -13.1635 11.1358 GPRESSAVG: 47500 -35.7394 -77.9651 21.6848 -79.7958 -45.6286 -13.907 18.1348 -14.9306 11.5076 TIMING: 47500 CPU: 447.61, 0.00927849/step Wall: 447.61, 0.00927849/step, 0.135311 hours remaining, 3834.812500 MB of memory in use. ENERGY: 47500 1911.4387 10610.9887 6966.1535 94.0930 -81071.0340 604.6858 0.0000 0.0000 24343.5186 -36540.1556 309.3606 -60883.6742 -36515.5585 313.1593 382.7920 375.8907 350876.5912 -22.9592 -23.2868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 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 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 -391.908 -33.7668 183.837 -33.7668 -149.048 -269.915 183.837 -269.915 -989.289 GPRESSURE: 48000 -379.115 -275.451 126.842 -49.6717 -238.597 -264.202 201.939 -236.216 -845.274 PRESSAVG: 48000 10.5099 -42.4526 -4.48632 -42.4526 -61.1414 0.826327 -4.48632 0.826327 -9.8983 GPRESSAVG: 48000 9.25348 -43.4871 -4.42691 -40.4834 -58.5331 1.43671 -5.69206 1.45459 -10.2878 TIMING: 48000 CPU: 452.296, 0.00937189/step Wall: 452.296, 0.00937189/step, 0.135372 hours remaining, 3834.812500 MB of memory in use. ENERGY: 48000 1900.2627 10403.4890 6934.3961 90.5310 -81079.8404 357.2184 0.0000 0.0000 24366.3863 -37027.5570 309.6512 -61393.9433 -36810.7252 310.6397 -510.0818 -487.6622 351346.8410 -20.1766 -19.8558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 471.449 LDB: ============== END OF LOAD BALANCING =============== 471.449 LDB: =============== DONE WITH MIGRATION ================ 471.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 471.824 LDB: Largest compute 1642 load 0.042085 is 12.8% of average load 0.329946 LDB: Average compute 0.011245 is 3.4% of average load 0.329946 LDB: TIME 471.827 LOAD: AVG 0.329946 MAX 0.368648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.81 MB LDB: TIME 471.829 LOAD: AVG 0.329946 MAX 0.368648 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.81 MB LDB: TIME 471.834 LOAD: AVG 0.329946 MAX 0.347922 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.81 MB LDB: ============== END OF LOAD BALANCING =============== 471.836 LDB: =============== DONE WITH MIGRATION ================ 471.838 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 -549.059 -220.782 -38.8423 -220.782 67.5183 -97.8121 -38.8423 -97.8121 857.606 GPRESSURE: 48500 -501.94 -80.0557 5.89607 -366.213 158.408 -246.561 70.6523 -249.33 844.123 PRESSAVG: 48500 -9.70316 -86.0583 10.2082 -86.0583 -82.467 -1.91422 10.2082 -1.91422 13.2366 GPRESSAVG: 48500 -9.23176 -87.2808 10.6158 -87.9698 -83.1503 -2.19216 9.20721 -1.65166 13.9358 TIMING: 48500 CPU: 456.952, 0.00931207/step Wall: 456.952, 0.00931207/step, 0.133214 hours remaining, 3834.812500 MB of memory in use. ENERGY: 48500 1889.5706 10432.6949 6927.7712 92.9130 -81566.0567 663.9124 0.0000 0.0000 24634.4924 -36924.7023 313.0583 -61559.1947 -36653.1791 309.7856 125.3553 166.8636 350046.4827 -26.3112 -26.1488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 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 49000 TO 310 KELVIN. PRESSURE: 49000 -45.4916 -236.001 -335.829 -236.001 -64.4262 -201.671 -335.829 -201.671 -131.674 GPRESSURE: 49000 -62.2407 -215.432 -230.371 -200.952 -66.5809 -288.801 -266.836 -163.073 -58.4445 PRESSAVG: 49000 -28.8665 -60.4195 -0.418182 -60.4195 1.89089 30.3866 -0.418182 30.3866 -3.1845 GPRESSAVG: 49000 -29.1598 -61.1758 -0.78198 -61.0466 1.45002 30.0382 -0.833806 29.3423 -3.29269 TIMING: 49000 CPU: 461.637, 0.00936826/step Wall: 461.637, 0.00936826/step, 0.132717 hours remaining, 3834.812500 MB of memory in use. ENERGY: 49000 1960.5212 10520.2753 6946.2500 82.6927 -81501.9818 611.8012 0.0000 0.0000 24359.5963 -37020.8450 309.5649 -61380.4414 -36915.6077 309.8071 -80.5306 -62.4220 349945.3110 -10.0534 -10.3342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 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 49500 TO 310 KELVIN. PRESSURE: 49500 -56.6507 -49.9215 -174.415 -49.9215 404.713 159.798 -174.415 159.798 261.058 GPRESSURE: 49500 -51.2914 -100.841 -312.777 -137.135 463.917 143.672 -247.38 137.37 230.598 PRESSAVG: 49500 8.22047 -107.825 -11.9239 -107.825 24.5991 20.6357 -11.9239 20.6357 -11.3718 GPRESSAVG: 49500 8.59286 -108.429 -11.9955 -107.982 24.6091 20.5442 -11.5442 20.2778 -12.2125 TIMING: 49500 CPU: 466.286, 0.00929916/step Wall: 466.286, 0.00929916/step, 0.130446 hours remaining, 3840.812500 MB of memory in use. ENERGY: 49500 1930.9169 10465.5190 6961.3684 95.4662 -81554.0134 713.8121 0.0000 0.0000 24329.5196 -37057.4113 309.1827 -61386.9310 -36903.1363 310.6342 203.0400 214.4081 350760.5751 7.1493 6.9965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 486.361 LDB: ============== END OF LOAD BALANCING =============== 486.361 LDB: =============== DONE WITH MIGRATION ================ 486.362 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 486.732 LDB: Largest compute 798 load 0.039637 is 12.0% of average load 0.329472 LDB: Average compute 0.011225 is 3.4% of average load 0.329472 LDB: TIME 486.734 LOAD: AVG 0.329472 MAX 0.358978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3840.81 MB LDB: TIME 486.737 LOAD: AVG 0.329472 MAX 0.358978 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3840.81 MB LDB: TIME 486.739 LOAD: AVG 0.329472 MAX 0.347368 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3840.81 MB LDB: ============== END OF LOAD BALANCING =============== 486.741 LDB: =============== DONE WITH MIGRATION ================ 486.744 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 50000 TO 310 KELVIN. PRESSURE: 50000 57.208 -17.016 -8.99081 -17.016 -431.352 -79.7949 -8.99081 -79.7949 -265.775 GPRESSURE: 50000 173.616 -57.3787 -228.576 -46.5919 -454.982 -167.496 31.7331 -165.847 -202.398 PRESSAVG: 50000 25.5572 -79.7979 -25.7504 -79.7979 15.4723 12.4866 -25.7504 12.4866 0.678971 GPRESSAVG: 50000 25.2814 -78.8272 -26.92 -78.9418 15.9747 11.8226 -25.7547 10.4603 -1.26353 TIMING: 50000 CPU: 470.947, 0.00932205/step Wall: 470.947, 0.00932205/step, 0.129473 hours remaining, 3840.812500 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 1927.8810 10411.7134 6934.6293 90.6491 -81621.8994 748.9054 0.0000 0.0000 24420.1667 -37087.9545 310.3347 -61508.1211 -36877.3992 309.3804 -213.3065 -161.2545 350031.2631 13.9028 13.3309 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 -27.8964 -494.991 -134.186 -494.991 453.537 16.8811 -134.186 16.8811 133.031 GPRESSURE: 50500 -85.1626 -298.904 -276.524 -436.443 474.875 92.7713 -239.332 69.7681 217.349 PRESSAVG: 50500 19.7672 -81.9945 10.5035 -81.9945 34.605 -44.3188 10.5035 -44.3188 -2.32745 GPRESSAVG: 50500 16.8092 -82.9981 11.854 -81.7713 37.2012 -42.7302 10.5937 -45.5149 -0.0109549 TIMING: 50500 CPU: 475.601, 0.00930866/step Wall: 475.601, 0.00930866/step, 0.127994 hours remaining, 3840.812500 MB of memory in use. ENERGY: 50500 1888.6189 10412.8562 6965.1039 86.1110 -81621.2954 644.7150 0.0000 0.0000 24050.8701 -37573.0202 305.6416 -61623.8903 -37496.3526 309.0586 186.2239 202.3538 348970.4139 17.3483 17.9998 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 -74.891 -263.072 -193.613 -263.072 5.21139 138.756 -193.613 138.756 14.3988 GPRESSURE: 51000 -105.637 -230.316 -133.526 -194.542 28.237 153.98 -79.4708 148.116 47.2359 PRESSAVG: 51000 14.8155 -5.94919 -32.9184 -5.94919 -22.0679 -53.4533 -32.9184 -53.4533 -3.30239 GPRESSAVG: 51000 16.1455 -5.18311 -31.1477 -3.57304 -22.3739 -52.8145 -34.9773 -55.4753 -4.71149 TIMING: 51000 CPU: 480.253, 0.00930354/step Wall: 480.253, 0.00930354/step, 0.126631 hours remaining, 3840.812500 MB of memory in use. ENERGY: 51000 1879.4797 10307.5472 6940.1307 101.6882 -81296.1889 453.6452 0.0000 0.0000 24753.0052 -36860.6927 314.5644 -61613.6979 -36445.8506 308.5637 -18.4269 -10.0546 349733.9946 -3.5183 -3.6466 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 ============== 501.277 LDB: ============== END OF LOAD BALANCING =============== 501.278 LDB: =============== DONE WITH MIGRATION ================ 501.278 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 501.651 LDB: Largest compute 590 load 0.040156 is 12.2% of average load 0.329739 LDB: Average compute 0.011237 is 3.4% of average load 0.329739 LDB: TIME 501.654 LOAD: AVG 0.329739 MAX 0.36665 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3840.81 MB LDB: TIME 501.656 LOAD: AVG 0.329739 MAX 0.36665 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3840.81 MB LDB: TIME 501.661 LOAD: AVG 0.329739 MAX 0.347508 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3840.81 MB LDB: ============== END OF LOAD BALANCING =============== 501.663 LDB: =============== DONE WITH MIGRATION ================ 501.665 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 -75.7409 -320.245 43.7781 -320.245 -347.906 226.752 43.7781 226.752 -14.3478 GPRESSURE: 51500 -173.066 -312.759 279.089 3.49359 -197.752 214.002 178.022 225.488 -9.66915 PRESSAVG: 51500 -61.7387 -31.8473 -35.9718 -31.8473 -18.6777 -37.953 -35.9718 -37.953 8.49663 GPRESSAVG: 51500 -61.4504 -32.8456 -34.3239 -30.3306 -16.8145 -38.2691 -34.7476 -36.2745 9.24321 TIMING: 51500 CPU: 484.936, 0.00936508/step Wall: 484.936, 0.00936508/step, 0.126168 hours remaining, 3846.812500 MB of memory in use. ENERGY: 51500 1851.1339 10480.9565 6877.9288 84.3604 -81275.2448 552.1292 0.0000 0.0000 24276.1649 -37152.5710 308.5047 -61428.7359 -37030.2503 310.1935 -145.9983 -126.8290 349124.8865 -23.9732 -23.0072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 308.05 371.337 232.992 371.337 -590.025 -131.471 232.992 -131.471 432.758 GPRESSURE: 52000 326.655 123.969 202.704 536.508 -465.197 -5.38765 226.25 -171.822 384.864 PRESSAVG: 52000 -11.9746 -15.9034 14.8358 -15.9034 -21.2004 -0.566748 14.8358 -0.566748 17.7121 GPRESSAVG: 52000 -14.0779 -17.265 15.1294 -15.0322 -21.4446 -0.894612 13.7422 -0.830824 18.7333 TIMING: 52000 CPU: 489.615, 0.00935926/step Wall: 489.615, 0.00935926/step, 0.12479 hours remaining, 3846.812500 MB of memory in use. ENERGY: 52000 1882.9597 10450.1423 6927.3376 89.9684 -81479.6917 561.8573 0.0000 0.0000 24267.5362 -37299.8902 308.3950 -61567.4264 -37114.1394 308.2795 50.2612 82.1072 349845.7595 -5.1543 -5.5964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 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 52500 TO 310 KELVIN. PRESSURE: 52500 -265.053 -346.394 293.013 -346.394 -184.817 266.031 293.013 266.031 -496.678 GPRESSURE: 52500 -400.665 -342.443 357.46 -277.764 -212.558 321.773 226.619 303.882 -307.212 PRESSAVG: 52500 -3.23122 -23.3016 3.28582 -23.3016 73.5456 42.5045 3.28582 42.5045 -1.06129 GPRESSAVG: 52500 -2.17444 -23.6903 4.00528 -23.2678 73.0252 43.2655 3.67201 42.8699 -0.0802573 TIMING: 52500 CPU: 494.305, 0.00937991/step Wall: 494.305, 0.00937991/step, 0.123763 hours remaining, 3846.812500 MB of memory in use. ENERGY: 52500 1972.6536 10501.9246 6958.9573 91.4449 -81233.2157 527.0707 0.0000 0.0000 24386.4062 -36794.7583 309.9056 -61181.1645 -36627.0848 310.6367 -315.5159 -306.8115 350706.4026 23.0844 23.5902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 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 LDB: ============= START OF LOAD BALANCING ============== 516.263 LDB: ============== END OF LOAD BALANCING =============== 516.263 LDB: =============== DONE WITH MIGRATION ================ 516.265 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 516.633 LDB: Largest compute 996 load 0.041567 is 12.6% of average load 0.330805 LDB: Average compute 0.011237 is 3.4% of average load 0.330805 LDB: TIME 516.636 LOAD: AVG 0.330805 MAX 0.357807 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 516.638 LOAD: AVG 0.330805 MAX 0.357807 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 516.64 LOAD: AVG 0.330805 MAX 0.348488 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 516.642 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 516.645 REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -20.9798 30.5655 -146.582 30.5655 -407.221 -8.35102 -146.582 -8.35102 440.582 GPRESSURE: 53000 -0.564524 73.4579 -160.116 96.3203 -352.197 -103.489 -11.0791 122.015 426.376 PRESSAVG: 53000 -14.2304 -51.2903 -41.0381 -51.2903 34.6677 42.4268 -41.0381 42.4268 -10.4023 GPRESSAVG: 53000 -15.3115 -50.3318 -39.6606 -53.377 32.5146 42.7262 -40.8212 42.5283 -8.18005 TIMING: 53000 CPU: 498.99, 0.00937016/step Wall: 498.99, 0.00937016/step, 0.122333 hours remaining, 3846.812500 MB of memory in use. ENERGY: 53000 1896.4563 10466.8423 6890.8526 89.2413 -81307.0988 703.8442 0.0000 0.0000 24277.1453 -36982.7169 308.5171 -61259.8621 -36793.9810 310.9020 4.1271 24.5381 350025.1572 3.3450 3.0077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -192.613 -230.496 15.8354 -230.496 127.803 -130.017 15.8354 -130.017 409.19 GPRESSURE: 53500 -189.629 -201.418 -167.608 -282.37 203.175 -141.671 -27.8786 22.7391 407.183 PRESSAVG: 53500 -4.02439 -10.481 10.2584 -10.481 13.4845 25.2338 10.2584 25.2338 -7.79767 GPRESSAVG: 53500 -4.32224 -10.0071 9.62323 -13.2728 12.4203 24.7541 11.7742 27.211 -8.25528 TIMING: 53500 CPU: 503.661, 0.00934131/step Wall: 503.661, 0.00934131/step, 0.120659 hours remaining, 3846.812500 MB of memory in use. ENERGY: 53500 1817.8935 10526.9446 6941.7176 99.8176 -81112.6925 409.6986 0.0000 0.0000 24595.6010 -36721.0196 312.5641 -61316.6207 -36365.0446 309.8894 114.7935 140.2433 350215.5659 0.5542 -0.0524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 376.538 53.6852 -494.534 53.6852 14.1236 -57.5841 -494.534 -57.5841 129.409 GPRESSURE: 54000 344.758 157.991 -378.31 63.4541 223.697 -81.6132 -446.661 -138.394 112.493 PRESSAVG: 54000 72.9267 14.7953 17.7754 14.7953 -89.0556 -32.8715 17.7754 -32.8715 3.88032 GPRESSAVG: 54000 73.6693 17.0502 18.2499 14.6871 -89.4105 -32.8447 18.1586 -33.7036 3.90505 TIMING: 54000 CPU: 508.371, 0.00941897/step Wall: 508.371, 0.00941897/step, 0.120354 hours remaining, 3846.812500 MB of memory in use. ENERGY: 54000 1899.2292 10414.5598 6950.6834 86.8611 -81535.7912 750.6659 0.0000 0.0000 24505.9264 -36927.8653 311.4245 -61433.7918 -36684.2456 311.1299 173.3569 226.9827 350912.1198 -4.0828 -3.9454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 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 54500 TO 310 KELVIN. PRESSURE: 54500 209.104 16.4958 212.59 16.4958 -69.6133 156.778 212.59 156.778 -152.761 GPRESSURE: 54500 230.533 33.527 244.521 73.8456 -107.659 170.744 72.2051 143.329 -118.434 PRESSAVG: 54500 32.7219 17.6905 -31.0948 17.6905 -23.3482 -12.8558 -31.0948 -12.8558 9.48023 GPRESSAVG: 54500 32.2294 18.5185 -31.6779 17.2724 -25.4001 -11.4521 -30.594 -14.3943 10.6811 TIMING: 54500 CPU: 513.063, 0.00938393/step Wall: 513.063, 0.00938393/step, 0.118602 hours remaining, 3846.812500 MB of memory in use. ENERGY: 54500 1873.1904 10514.8814 6909.1005 87.1474 -81543.2142 570.3152 0.0000 0.0000 24389.8152 -37198.7639 309.9489 -61588.5791 -37126.8873 310.9840 -4.4236 1.4798 350224.9542 6.2846 5.8368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 531.301 LDB: ============== END OF LOAD BALANCING =============== 531.301 LDB: =============== DONE WITH MIGRATION ================ 531.302 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 531.685 LDB: Largest compute 149 load 0.040795 is 12.4% of average load 0.330087 LDB: Average compute 0.011258 is 3.4% of average load 0.330087 LDB: TIME 531.688 LOAD: AVG 0.330087 MAX 0.369596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 531.69 LOAD: AVG 0.330087 MAX 0.369596 PROXIES: TOTAL 1094 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 531.695 LOAD: AVG 0.330087 MAX 0.347989 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 531.698 LDB: =============== DONE WITH MIGRATION ================ 531.7 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 55000 TO 310 KELVIN. PRESSURE: 55000 196.45 67.7249 -14.0242 67.7249 -634.235 -202.17 -14.0242 -202.17 -48.0383 GPRESSURE: 55000 259.26 50.3356 -120.827 -47.6007 -531.015 -202.766 47.0271 -252.412 -212.527 PRESSAVG: 55000 76.3489 42.6887 -16.8093 42.6887 115.942 30.4305 -16.8093 30.4305 -0.859818 GPRESSAVG: 55000 76.8852 41.4023 -17.4424 41.4851 115.886 30.9868 -14.2034 31.5833 -0.875117 TIMING: 55000 CPU: 517.772, 0.00941851/step Wall: 517.772, 0.00941851/step, 0.117731 hours remaining, 3846.812500 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 1905.5531 10443.2566 6926.5074 94.2032 -81357.5341 521.9371 0.0000 0.0000 24240.0419 -37226.0348 308.0456 -61466.0767 -37156.6568 309.7816 -161.9411 -161.4275 350452.7101 63.8105 63.9654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 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 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 -91.8207 158.713 -92.1403 158.713 -478.272 46.5832 -92.1403 46.5832 776.731 GPRESSURE: 55500 -107.731 170.206 -143.664 228.256 -423.832 -41.119 -114.037 97.9885 775.852 PRESSAVG: 55500 -95.3426 30.9334 -75.4037 30.9334 -58.2362 7.85596 -75.4037 7.85596 -3.08158 GPRESSAVG: 55500 -96.0536 31.6396 -74.5846 31.867 -56.9796 6.07039 -75.9302 9.61895 -2.32774 TIMING: 55500 CPU: 522.449, 0.00935524/step Wall: 522.449, 0.00935524/step, 0.115641 hours remaining, 3846.812500 MB of memory in use. ENERGY: 55500 1895.7424 10323.6962 6886.9257 96.0807 -81493.4975 753.6236 0.0000 0.0000 24426.5031 -37110.9259 310.4152 -61537.4289 -36924.8305 308.5933 68.8793 81.4297 349978.0868 -52.2201 -51.7870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 518.028 9.94974 132.389 9.94974 622.076 -403.024 132.389 -403.024 697.748 GPRESSURE: 56000 549.023 -61.2619 154.57 -84.7639 749.732 -305.7 85.5123 -343.628 670.049 PRESSAVG: 56000 -31.4408 -0.139888 -24.8914 -0.139888 -9.14944 -17.1097 -24.8914 -17.1097 -10.59 GPRESSAVG: 56000 -32.2171 0.161484 -25.2959 -0.0731059 -8.35866 -17.6421 -25.4944 -17.0993 -11.1022 TIMING: 56000 CPU: 527.165, 0.00943197/step Wall: 527.165, 0.00943197/step, 0.11528 hours remaining, 3846.812500 MB of memory in use. ENERGY: 56000 1853.4270 10391.0099 6916.5046 102.2487 -81657.7222 848.7578 0.0000 0.0000 24470.0588 -37075.7154 310.9687 -61545.7742 -36904.5097 310.0207 612.6175 656.2684 350983.5874 -17.0601 -17.2260 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 ============== 546.324 LDB: ============== END OF LOAD BALANCING =============== 546.324 LDB: =============== DONE WITH MIGRATION ================ 546.325 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 546.695 LDB: Largest compute 149 load 0.040380 is 12.3% of average load 0.327826 LDB: Average compute 0.011181 is 3.4% of average load 0.327826 LDB: TIME 546.698 LOAD: AVG 0.327826 MAX 0.357996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 546.7 LOAD: AVG 0.327826 MAX 0.357996 PROXIES: TOTAL 1091 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 546.706 LOAD: AVG 0.327826 MAX 0.345387 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 546.708 LDB: =============== DONE WITH MIGRATION ================ 546.71 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 185.719 -56.1918 457.744 -56.1918 316.613 117.287 457.744 117.287 104.179 GPRESSURE: 56500 292.874 91.2186 365.695 -115.96 243.483 26.9066 249.929 284.163 89.8997 PRESSAVG: 56500 -87.6489 1.14816 -19.3642 1.14816 -64.9916 -24.789 -19.3642 -24.789 -2.65619 GPRESSAVG: 56500 -87.484 0.257612 -19.7425 1.97985 -63.8965 -26.9389 -19.2924 -24.6002 -2.70787 TIMING: 56500 CPU: 531.821, 0.00931081/step Wall: 531.821, 0.0093108/step, 0.112506 hours remaining, 3846.812500 MB of memory in use. ENERGY: 56500 1895.4442 10356.5339 6931.4852 89.6801 -81657.4159 785.3051 0.0000 0.0000 24336.6433 -37262.3240 309.2732 -61598.9673 -37198.5694 310.0009 202.1702 208.7522 350526.7415 -51.7656 -51.3628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 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 57000 TO 310 KELVIN. PRESSURE: 57000 -118.033 108.932 2.66431 108.932 206.644 35.1105 2.66431 35.1105 -128.758 GPRESSURE: 57000 -182.197 15.5766 180.756 179.273 279.975 74.3862 29.0754 -47.3874 -73.6209 PRESSAVG: 57000 -127.772 -30.8481 -25.7824 -30.8481 -24.2934 -40.9299 -25.7824 -40.9299 6.55778 GPRESSAVG: 57000 -127.475 -30.0311 -27.4487 -31.4988 -24.789 -40.9159 -25.7346 -42.2346 7.52414 TIMING: 57000 CPU: 536.54, 0.00943802/step Wall: 536.54, 0.00943802/step, 0.112732 hours remaining, 3846.812500 MB of memory in use. ENERGY: 57000 1877.7021 10409.0981 6923.5901 98.2156 -81369.9735 609.3254 0.0000 0.0000 24511.9318 -36940.1104 311.5008 -61452.0422 -36690.0457 309.1521 -13.3826 8.0526 350636.9086 -48.5026 -48.2467 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 REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 -214.559 -198.905 150.829 -198.905 99.7438 503.331 150.829 503.331 201.315 GPRESSURE: 57500 -192.73 -52.8916 -11.701 -229.577 50.0216 612.518 -111.935 448.305 234.295 PRESSAVG: 57500 -24.079 -57.5983 29.5574 -57.5983 -8.27536 -23.6436 29.5574 -23.6436 -1.12127 GPRESSAVG: 57500 -24.1026 -57.161 28.3507 -56.7199 -10.6652 -23.4332 31.8956 -22.7799 0.396146 TIMING: 57500 CPU: 541.295, 0.00951001/step Wall: 541.295, 0.00951/step, 0.112271 hours remaining, 3846.812500 MB of memory in use. ENERGY: 57500 1880.9355 10578.9818 6927.8924 90.5250 -80959.0308 431.7807 0.0000 0.0000 24441.2879 -36607.6274 310.6031 -61048.9154 -36391.4820 310.8777 28.8332 30.5290 350746.4419 -11.1585 -11.4572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 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 LDB: ============= START OF LOAD BALANCING ============== 561.406 LDB: ============== END OF LOAD BALANCING =============== 561.406 LDB: =============== DONE WITH MIGRATION ================ 561.408 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 561.782 LDB: Largest compute 2916 load 0.041461 is 12.6% of average load 0.328550 LDB: Average compute 0.011218 is 3.4% of average load 0.328550 LDB: TIME 561.786 LOAD: AVG 0.32855 MAX 0.370314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 561.788 LOAD: AVG 0.32855 MAX 0.370314 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 561.792 LOAD: AVG 0.32855 MAX 0.346385 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 561.794 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 561.798 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 -125.994 101.02 -188.401 101.02 641.756 -386.742 -188.401 -386.742 397.076 GPRESSURE: 58000 -18.9064 135.868 -307.12 48.828 628.231 -197.159 -179.97 -335.898 370.067 PRESSAVG: 58000 -65.1116 9.29047 -8.53352 9.29047 14.4687 -10.3299 -8.53352 -10.3299 2.70433 GPRESSAVG: 58000 -66.7886 11.0989 -9.3986 8.61611 15.6633 -9.34365 -7.95656 -8.06245 3.64686 TIMING: 58000 CPU: 546.029, 0.00946792/step Wall: 546.029, 0.00946792/step, 0.110459 hours remaining, 3846.812500 MB of memory in use. ENERGY: 58000 1914.8400 10604.3172 6909.2622 93.1771 -81197.7794 668.8089 0.0000 0.0000 24499.9707 -36507.4033 311.3488 -61007.3740 -36335.5184 312.1556 304.2794 326.4639 350003.5119 -15.9795 -15.8262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -75.0023 65.384 29.1284 65.384 -39.5203 -12.2096 29.1284 -12.2096 574.081 GPRESSURE: 58500 -92.9855 72.2979 -150.148 -120.759 89.2566 -2.29356 66.0894 107.113 540.956 PRESSAVG: 58500 49.2271 19.7965 48.2826 19.7965 16.9814 -2.7948 48.2826 -2.7948 -4.3684 GPRESSAVG: 58500 49.4462 21.7169 48.7402 22.568 16.8465 -2.84617 48.9492 0.254666 -4.1689 TIMING: 58500 CPU: 550.753, 0.00944822/step Wall: 550.753, 0.00944822/step, 0.108917 hours remaining, 3846.812500 MB of memory in use. ENERGY: 58500 1966.4597 10517.2471 6962.6966 91.0042 -81489.3220 645.6198 0.0000 0.0000 24422.2645 -36884.0301 310.3613 -61306.2946 -36727.0055 311.3841 153.1862 179.0757 349118.0569 20.6133 20.7079 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 REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 -242.783 -91.8466 -121.766 -91.8466 -342.132 112.122 -121.766 112.122 -207.356 GPRESSURE: 59000 -202.476 -136.064 -103.091 -200.104 -138.103 -68.8762 -96.1765 67.5489 -418.189 PRESSAVG: 59000 27.372 -1.16029 -10.3016 -1.16029 25.2366 59.1964 -10.3016 59.1964 -6.04108 GPRESSAVG: 59000 26.332 -0.89528 -9.61827 -1.25508 24.6133 58.4202 -9.66472 57.4659 -5.29689 TIMING: 59000 CPU: 555.432, 0.00935914/step Wall: 555.432, 0.00935914/step, 0.10659 hours remaining, 3846.812500 MB of memory in use. ENERGY: 59000 1877.1423 10570.4541 7002.6168 99.2349 -81309.1291 508.9145 0.0000 0.0000 24424.1733 -36826.5932 310.3856 -61250.7665 -36606.6206 310.6138 -264.0899 -252.9228 350087.8487 15.5225 15.2161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 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 LDB: ============= START OF LOAD BALANCING ============== 576.479 LDB: ============== END OF LOAD BALANCING =============== 576.479 LDB: =============== DONE WITH MIGRATION ================ 576.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 576.857 LDB: Largest compute 3165 load 0.041990 is 12.8% of average load 0.328159 LDB: Average compute 0.011199 is 3.4% of average load 0.328159 LDB: TIME 576.86 LOAD: AVG 0.328159 MAX 0.363967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 576.862 LOAD: AVG 0.328159 MAX 0.363967 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 576.868 LOAD: AVG 0.328159 MAX 0.345996 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 576.87 LDB: =============== DONE WITH MIGRATION ================ 576.873 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 90.7265 -6.14179 273.053 -6.14179 463.568 -193.088 273.053 -193.088 310.03 GPRESSURE: 59500 121.067 -66.6114 350.718 151.968 481.395 -63.004 152.918 -181.913 276.485 PRESSAVG: 59500 -39.8297 18.9007 -15.0456 18.9007 5.27824 13.575 -15.0456 13.575 12.306 GPRESSAVG: 59500 -41.0318 19.0711 -15.4051 18.9018 5.45519 14.1906 -15.7597 11.513 12.2492 TIMING: 59500 CPU: 560.145, 0.00942411/step Wall: 560.145, 0.00942411/step, 0.106021 hours remaining, 3846.812500 MB of memory in use. ENERGY: 59500 1895.4342 10426.7331 6895.3969 96.6310 -81669.1034 925.1576 0.0000 0.0000 24424.1548 -37005.5958 310.3853 -61429.7506 -36778.2404 310.2055 288.1082 292.9824 350446.8339 -7.4151 -7.7758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 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 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 120.508 120.773 383.272 120.773 -384.421 -100.259 383.272 -100.259 -109.416 GPRESSURE: 60000 192.687 -10.4484 92.2524 66.9732 -394.872 -177.187 334.258 -14.1832 -49.1124 PRESSAVG: 60000 -11.674 39.0421 62.6017 39.0421 -3.86302 18.5398 62.6017 18.5398 3.96632 GPRESSAVG: 60000 -10.9235 38.4583 62.6221 39.5105 -2.33485 17.5411 61.8655 17.155 4.21403 TIMING: 60000 CPU: 564.935, 0.00958049/step Wall: 564.935, 0.00958049/step, 0.10645 hours remaining, 3846.812500 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 1876.4129 10690.5641 6908.8661 71.6978 -81476.6470 559.5828 0.0000 0.0000 24524.1277 -36845.3955 311.6558 -61369.5233 -36613.8489 310.1338 -124.4429 -83.7661 350312.3272 -3.8569 -3.0148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 -417.194 -117.793 180.834 -117.793 -60.7522 164.824 180.834 164.824 442.658 GPRESSURE: 60500 -364.908 -93.0261 126.266 -77.5383 -59.5308 128.801 34.9204 65.4176 474.373 PRESSAVG: 60500 -69.0973 -17.4786 47.5724 -17.4786 0.96461 -23.1102 47.5724 -23.1102 10.346 GPRESSAVG: 60500 -70.3637 -16.0783 46.8212 -18.5212 3.14916 -23.0649 46.493 -21.3195 11.6658 TIMING: 60500 CPU: 569.578, 0.00928709/step Wall: 569.578, 0.00928709/step, 0.1019 hours remaining, 3846.812500 MB of memory in use. ENERGY: 60500 1902.1370 10536.1982 6985.3284 90.3154 -81303.2060 637.8838 0.0000 0.0000 24269.3702 -36881.9730 308.4183 -61151.3432 -36862.2648 311.5159 -11.7626 16.6449 350371.2763 -19.2622 -18.5162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 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 LDB: ============= START OF LOAD BALANCING ============== 591.529 LDB: ============== END OF LOAD BALANCING =============== 591.529 LDB: =============== DONE WITH MIGRATION ================ 591.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 591.9 LDB: Largest compute 850 load 0.039601 is 12.0% of average load 0.329668 LDB: Average compute 0.011265 is 3.4% of average load 0.329668 LDB: TIME 591.903 LOAD: AVG 0.329668 MAX 0.361126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 591.905 LOAD: AVG 0.329668 MAX 0.361126 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 591.91 LOAD: AVG 0.329668 MAX 0.347601 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 591.913 LDB: =============== DONE WITH MIGRATION ================ 591.914 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 -782.296 -145.873 49.2355 -145.873 -80.1695 -359.795 49.2355 -359.795 -705.411 GPRESSURE: 61000 -671.57 -246.63 18.3566 -95.5979 -153.555 -329.665 -91.5153 -292.173 -747.906 PRESSAVG: 61000 -84.1069 -74.0784 2.31071 -74.0784 26.1347 54.0486 2.31071 54.0486 -17.8874 GPRESSAVG: 61000 -84.2342 -72.0983 3.35248 -76.1319 28.0003 54.0923 2.32237 52.1709 -18.252 TIMING: 61000 CPU: 574.265, 0.00937414/step Wall: 574.265, 0.00937414/step, 0.101553 hours remaining, 3846.812500 MB of memory in use. ENERGY: 61000 1959.8646 10467.7431 6983.0992 108.5629 -81412.4685 420.8445 0.0000 0.0000 24343.1063 -37129.2479 309.3554 -61472.3542 -37034.0626 311.2236 -522.6256 -524.3435 349071.8135 -25.2865 -24.8287 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 -245.956 234.793 -38.4407 234.793 -361.497 153.291 -38.4407 153.291 -182.237 GPRESSURE: 61500 -194.969 124.184 -94.6146 232.024 -160.371 185.592 -34.4656 194.497 -349.355 PRESSAVG: 61500 -7.48822 12.1824 49.6003 12.1824 20.1403 87.7229 49.6003 87.7229 -4.15978 GPRESSAVG: 61500 -8.47057 13.6287 50.8408 11.5231 20.1367 88.6916 48.5254 85.7055 -1.8028 TIMING: 61500 CPU: 578.992, 0.00945357/step Wall: 578.992, 0.00945357/step, 0.101101 hours remaining, 3846.812500 MB of memory in use. ENERGY: 61500 1992.3029 10388.5007 6936.5138 95.0118 -81511.7560 747.6711 0.0000 0.0000 24525.8803 -36825.8753 311.6781 -61351.7556 -36551.1140 309.6791 -263.2301 -234.8984 350055.4005 2.8308 3.2878 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 42.501 172.171 -95.6699 172.171 13.1692 616.044 -95.6699 616.044 524.987 GPRESSURE: 62000 35.8545 18.7724 -126.668 111.761 82.1557 573.748 -122.98 478.763 483.957 PRESSAVG: 62000 51.7332 41.8296 5.28507 41.8296 -8.48881 71.5059 5.28507 71.5059 12.3402 GPRESSAVG: 62000 53.2401 42.6392 4.12678 41.6573 -9.19131 68.0624 3.71571 71.6486 12.006 TIMING: 62000 CPU: 583.662, 0.00933915/step Wall: 583.662, 0.00933915/step, 0.0985799 hours remaining, 3846.812500 MB of memory in use. ENERGY: 62000 1870.6107 10418.8560 6902.7592 84.9769 -81363.8299 680.9163 0.0000 0.0000 24429.9513 -36975.7596 310.4590 -61405.7109 -36720.8043 309.8671 193.5523 200.6558 349045.4149 18.5282 18.6849 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 649.162 73.889 102.938 73.889 157.358 -233.196 102.938 -233.196 144.362 GPRESSURE: 62500 759.18 -7.96712 92.146 76.7517 105.775 -361.455 246.119 -341.378 194.735 PRESSAVG: 62500 113.489 33.8814 -5.57578 33.8814 -53.5153 5.5713 -5.57578 5.5713 16.1865 GPRESSAVG: 62500 113.495 32.5127 -7.21579 32.3807 -53.5878 4.81124 -5.22193 5.09837 16.9388 TIMING: 62500 CPU: 588.312, 0.0092997/step Wall: 588.312, 0.0092997/step, 0.0968719 hours remaining, 3846.812500 MB of memory in use. ENERGY: 62500 1898.7831 10397.3224 6892.5173 86.2237 -81311.6171 639.4139 0.0000 0.0000 24398.7042 -36998.6525 310.0619 -61397.3567 -36766.1772 309.6868 316.9608 353.2299 350450.1026 25.3866 25.6154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 606.534 LDB: ============== END OF LOAD BALANCING =============== 606.535 LDB: =============== DONE WITH MIGRATION ================ 606.536 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 606.908 LDB: Largest compute 3315 load 0.042254 is 12.8% of average load 0.328848 LDB: Average compute 0.011222 is 3.4% of average load 0.328848 LDB: TIME 606.911 LOAD: AVG 0.328848 MAX 0.35774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 606.913 LOAD: AVG 0.328848 MAX 0.35774 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 606.918 LOAD: AVG 0.328848 MAX 0.346762 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 606.921 LDB: =============== DONE WITH MIGRATION ================ 606.922 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 386.06 -13.6875 -52.9396 -13.6875 415.425 -136.178 -52.9396 -136.178 765.526 GPRESSURE: 63000 463.276 46.4789 -101.354 -24.6616 441.791 75.1257 -73.9534 -278.908 786.606 PRESSAVG: 63000 130.359 -8.24246 -11.2841 -8.24246 -1.581 -13.2013 -11.2841 -13.2013 -2.41263 GPRESSAVG: 63000 132.138 -7.47084 -11.3183 -7.56593 -1.71135 -12.5997 -11.5528 -12.688 -2.98271 TIMING: 63000 CPU: 592.986, 0.00934825/step Wall: 592.986, 0.00934825/step, 0.0960793 hours remaining, 3846.812500 MB of memory in use. ENERGY: 63000 1808.3221 10461.8721 6939.1562 84.2192 -81489.6379 746.3117 0.0000 0.0000 24193.6543 -37256.1024 307.4561 -61449.7567 -37163.8380 309.9415 522.3369 563.8907 349838.3739 42.1218 42.4812 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 242.695 -0.291059 -358.742 -0.291058 -276.762 -206.518 -358.742 -206.518 220.36 GPRESSURE: 63500 234.275 110.626 -290.497 -54.4073 -145.816 -222.746 -347.02 -186.666 202.052 PRESSAVG: 63500 82.87 39.9236 29.0338 39.9236 47.3719 -4.73077 29.0338 -4.73077 -6.85342 GPRESSAVG: 63500 78.3532 38.5648 30.343 37.6845 48.8642 -5.36986 29.255 -5.03842 -4.52192 TIMING: 63500 CPU: 597.649, 0.00932665/step Wall: 597.649, 0.00932665/step, 0.0945618 hours remaining, 3846.812500 MB of memory in use. ENERGY: 63500 1860.4006 10373.8049 6939.0689 97.4314 -81512.8010 680.7297 0.0000 0.0000 24468.3894 -37092.9762 310.9475 -61561.3655 -36850.7251 309.4188 62.0974 96.8372 348475.6757 41.1295 40.8985 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 -103.218 215.595 -245.718 215.595 -114.661 122.73 -245.718 122.73 -230.933 GPRESSURE: 64000 -84.7706 294.056 -260.598 196.088 71.2282 134.958 -4.01017 -5.50748 -393.22 PRESSAVG: 64000 128.102 -23.0514 17.0567 -23.0514 151.124 -9.13252 17.0567 -9.13252 15.6939 GPRESSAVG: 64000 127.046 -21.1824 16.3376 -22.6635 150.757 -7.59306 17.1434 -12.7295 13.9622 TIMING: 64000 CPU: 602.309, 0.00932056/step Wall: 602.309, 0.00932056/step, 0.0932056 hours remaining, 3846.812500 MB of memory in use. ENERGY: 64000 1919.8456 10332.6348 6966.5131 83.3098 -81577.9385 727.0642 0.0000 0.0000 24293.9815 -37254.5896 308.7311 -61548.5711 -37152.5497 309.9180 -149.6040 -135.5876 350003.4031 98.3068 97.2550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 621.466 LDB: ============== END OF LOAD BALANCING =============== 621.466 LDB: =============== DONE WITH MIGRATION ================ 621.468 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 621.842 LDB: Largest compute 2985 load 0.040663 is 12.4% of average load 0.329246 LDB: Average compute 0.011242 is 3.4% of average load 0.329246 LDB: TIME 621.845 LOAD: AVG 0.329246 MAX 0.368196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 621.848 LOAD: AVG 0.329246 MAX 0.368196 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 621.853 LOAD: AVG 0.329246 MAX 0.347146 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 621.855 LDB: =============== DONE WITH MIGRATION ================ 621.857 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 397.986 84.4285 -260.586 84.4285 -0.00203284 -83.1372 -260.586 -83.1372 12.8458 GPRESSURE: 64500 408.428 -91.5817 -229.56 39.0846 -25.693 -11.6646 -275.708 -26.6697 68.4689 PRESSAVG: 64500 24.9558 2.29373 86.1233 2.29373 6.51859 -8.54779 86.1233 -8.54779 1.74239 GPRESSAVG: 64500 23.5432 -0.0343613 85.9245 2.05737 5.93811 -9.15443 84.8558 -6.47521 1.55485 TIMING: 64500 CPU: 606.992, 0.00936519/step Wall: 606.992, 0.00936519/step, 0.0923512 hours remaining, 3846.812500 MB of memory in use. ENERGY: 64500 1912.3288 10420.0932 6949.5179 75.8238 -81531.5340 676.7882 0.0000 0.0000 24295.4997 -37201.4824 308.7504 -61496.9821 -37023.3016 309.5403 136.9432 150.4014 349183.9118 11.0722 10.3454 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 -245.354 -16.3369 -111.212 -16.3369 -184.071 194.472 -111.212 194.472 7.25845 GPRESSURE: 65000 -360.672 -17.2141 -5.63298 -149.168 -58.5079 221.676 -57.7537 174.904 44.9137 PRESSAVG: 65000 7.86745 -10.0287 34.4192 -10.0287 -68.9233 -6.50679 34.4192 -6.50679 18.8956 GPRESSAVG: 65000 9.25817 -10.116 34.6875 -8.00012 -67.1217 -5.27868 33.6736 -4.63999 17.9527 TIMING: 65000 CPU: 611.647, 0.00930977/step Wall: 611.647, 0.00930977/step, 0.0905116 hours remaining, 3846.812500 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 1963.0934 10436.5730 6946.2092 86.9437 -81616.1162 822.1146 0.0000 0.0000 24498.8278 -36862.3547 311.3343 -61361.1824 -36635.5864 310.2434 -140.7223 -124.7553 351567.6580 -14.0534 -13.3036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -562.883 388.187 281.456 388.187 394.269 -62.9272 281.456 -62.9272 201.719 GPRESSURE: 65500 -456.803 311.895 283.276 165.137 334.598 -50.6991 93.9411 -11.0726 238.781 PRESSAVG: 65500 -52 -24.9909 26.5599 -24.9909 -89.3332 -8.09582 26.5599 -8.09582 -12.0806 GPRESSAVG: 65500 -52.4749 -24.2239 26.2492 -22.4554 -89.3944 -7.6371 27.8692 -9.43447 -10.1877 TIMING: 65500 CPU: 616.267, 0.00924092/step Wall: 616.267, 0.00924092/step, 0.0885589 hours remaining, 3846.812500 MB of memory in use. ENERGY: 65500 1857.5318 10396.1201 6979.3926 95.8880 -81516.4843 636.5369 0.0000 0.0000 24475.4916 -37075.5232 311.0377 -61551.0149 -36841.5608 310.6367 11.0348 38.8585 350253.7217 -51.1379 -50.6857 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 ============== 636.369 LDB: ============== END OF LOAD BALANCING =============== 636.369 LDB: =============== DONE WITH MIGRATION ================ 636.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 636.741 LDB: Largest compute 149 load 0.040803 is 12.4% of average load 0.328790 LDB: Average compute 0.011252 is 3.4% of average load 0.328790 LDB: TIME 636.744 LOAD: AVG 0.32879 MAX 0.358289 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 636.746 LOAD: AVG 0.32879 MAX 0.358289 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 636.749 LOAD: AVG 0.32879 MAX 0.346585 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 636.751 LDB: =============== DONE WITH MIGRATION ================ 636.753 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 581.229 106.274 -225.128 106.274 311.116 -122.332 -225.128 -122.332 624.399 GPRESSURE: 66000 640.392 81.4027 -348.743 225.994 243.95 -149.774 -76.1569 -63.2397 662.21 PRESSAVG: 66000 -80.5472 -35.7108 -27.962 -35.7108 4.11923 -48.3167 -27.962 -48.3167 -8.12841 GPRESSAVG: 66000 -81.0104 -35.9701 -27.6523 -34.945 4.31829 -48.0514 -29.3123 -49.4875 -8.33872 TIMING: 66000 CPU: 620.948, 0.00936185/step Wall: 620.948, 0.00936185/step, 0.0884175 hours remaining, 3846.812500 MB of memory in use. ENERGY: 66000 1859.9773 10426.1098 6949.2859 95.8394 -81622.5237 794.7332 0.0000 0.0000 24492.8121 -37003.7659 311.2578 -61496.5779 -36845.0163 310.2136 505.5811 515.5172 349425.7225 -28.1855 -28.3436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -515.22 -227.658 43.7026 -227.658 -648.931 -198.069 43.7026 -198.069 83.2804 GPRESSURE: 66500 -626.87 -38.7279 54.7577 -68.4351 -565.956 -103.902 37.4162 -155.879 133.376 PRESSAVG: 66500 62.7209 -48.9016 -53.6657 -48.9016 43.4894 3.57067 -53.6657 3.57067 15.7428 GPRESSAVG: 66500 60.0386 -46.7675 -55.1166 -50.5394 43.2571 4.17144 -52.9532 5.95254 15.43 TIMING: 66500 CPU: 625.607, 0.00931766/step Wall: 625.607, 0.00931765/step, 0.0867059 hours remaining, 3846.812500 MB of memory in use. ENERGY: 66500 1910.9470 10487.5679 6934.5472 95.0837 -81529.6734 629.6617 0.0000 0.0000 24440.7926 -37031.0733 310.5968 -61471.8658 -36840.1449 309.6867 -360.2902 -353.1497 349998.0381 40.6510 39.5752 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 150.853 -262.88 -114.838 -262.88 -202.032 -263.735 -114.838 -263.735 782.483 GPRESSURE: 67000 167.027 -322.48 -317.851 -133.095 -92.9406 -228.5 -325.102 -14.9952 670.564 PRESSAVG: 67000 -69.5195 -40.412 -19.6774 -40.412 -13.8223 -40.9749 -19.6774 -40.9749 -10.5573 GPRESSAVG: 67000 -70.0404 -40.4001 -17.8574 -42.3135 -13.8938 -40.708 -20.3234 -40.9237 -10.3445 TIMING: 67000 CPU: 630.281, 0.00934839/step Wall: 630.281, 0.00934839/step, 0.0856935 hours remaining, 3846.812500 MB of memory in use. ENERGY: 67000 1915.2918 10476.6026 6973.6646 98.9543 -81458.5158 564.7228 0.0000 0.0000 24462.1395 -36967.1402 310.8681 -61429.2798 -36768.8691 310.0650 243.7682 248.2169 350038.7003 -31.2997 -31.4263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 651.298 LDB: ============== END OF LOAD BALANCING =============== 651.298 LDB: =============== DONE WITH MIGRATION ================ 651.299 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 651.671 LDB: Largest compute 732 load 0.040382 is 12.2% of average load 0.330064 LDB: Average compute 0.011284 is 3.4% of average load 0.330064 LDB: TIME 651.674 LOAD: AVG 0.330064 MAX 0.356959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.81 MB LDB: TIME 651.677 LOAD: AVG 0.330064 MAX 0.356959 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: TIME 651.681 LOAD: AVG 0.330064 MAX 0.348034 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.81 MB LDB: ============== END OF LOAD BALANCING =============== 651.683 LDB: =============== DONE WITH MIGRATION ================ 651.685 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 40.6719 -228.109 -278.05 -228.109 -473.839 333.911 -278.05 333.911 133.335 GPRESSURE: 67500 136.217 -290.861 -175.869 -253.447 -388.49 232.56 -314.104 10.2734 89.998 PRESSAVG: 67500 -27.8085 -29.5458 -11.4013 -29.5458 59.4889 -42.7258 -11.4013 -42.7258 17.2913 GPRESSAVG: 67500 -28.1836 -30.2233 -10.6831 -28.6887 61.2804 -44.4012 -9.84959 -44.4266 17.5392 TIMING: 67500 CPU: 634.95, 0.00933826/step Wall: 634.95, 0.00933826/step, 0.0843038 hours remaining, 3852.812500 MB of memory in use. ENERGY: 67500 1851.5258 10464.4092 6902.0526 92.5658 -81236.3842 557.6053 0.0000 0.0000 24410.1206 -36958.1049 310.2070 -61368.2255 -36786.9789 310.4912 -99.9437 -54.0917 349716.2909 16.3239 16.8787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 255.519 -133.755 117.854 -133.755 261.944 161.555 117.854 161.555 -491.804 GPRESSURE: 68000 254.25 -201.574 48.9026 -166.112 259.114 176.609 286.331 41.1794 -441.512 PRESSAVG: 68000 66.3436 -15.9531 10.6399 -15.9531 24.599 -12.3503 10.6399 -12.3503 1.40444 GPRESSAVG: 68000 66.1558 -15.6437 9.22672 -15.9733 24.1177 -13.9178 10.0396 -13.2699 4.64169 TIMING: 68000 CPU: 639.636, 0.00937164/step Wall: 639.636, 0.00937164/step, 0.0833035 hours remaining, 3852.812500 MB of memory in use. ENERGY: 68000 1840.1221 10468.4364 6931.2104 94.0148 -81018.9888 446.4374 0.0000 0.0000 24378.5176 -36860.2501 309.8054 -61238.7677 -36689.3012 309.6417 8.5530 23.9508 351133.1501 30.7823 31.6384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 363.254 51.4291 490.093 51.4291 477.023 17.6662 490.093 17.6662 350.185 GPRESSURE: 68500 450.845 91.0853 264.154 -119.812 474.108 -31.7238 290.417 67.058 349.035 PRESSAVG: 68500 64.8268 0.523378 18.8604 0.523378 77.7477 -0.805973 18.8604 -0.805973 2.88279 GPRESSAVG: 68500 66.3557 0.15516 19.373 0.517709 79.922 0.710918 18.0988 -0.123235 3.0355 TIMING: 68500 CPU: 644.378, 0.0094835/step Wall: 644.378, 0.0094835/step, 0.0829807 hours remaining, 3852.812500 MB of memory in use. ENERGY: 68500 1884.4001 10437.7475 6952.2210 77.0812 -81694.4571 777.0586 0.0000 0.0000 24589.9239 -36976.0248 312.4920 -61565.9487 -36692.0358 310.3881 396.8205 424.6630 350152.7328 48.4858 49.7711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 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 LDB: ============= START OF LOAD BALANCING ============== 666.352 LDB: ============== END OF LOAD BALANCING =============== 666.353 LDB: =============== DONE WITH MIGRATION ================ 666.353 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 666.727 LDB: Largest compute 151 load 0.040381 is 12.3% of average load 0.329268 LDB: Average compute 0.011248 is 3.4% of average load 0.329268 LDB: TIME 666.73 LOAD: AVG 0.329268 MAX 0.362108 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.81 MB LDB: TIME 666.732 LOAD: AVG 0.329268 MAX 0.362108 PROXIES: TOTAL 1090 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.81 MB LDB: TIME 666.736 LOAD: AVG 0.329268 MAX 0.347174 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.81 MB LDB: ============== END OF LOAD BALANCING =============== 666.739 LDB: =============== DONE WITH MIGRATION ================ 666.741 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 380.893 13.8939 -209.095 13.8939 303.314 -212.326 -209.095 -212.326 323.781 GPRESSURE: 69000 316.361 33.7939 -111.009 -17.5234 297.447 -119.646 -28.1446 -296.967 429.977 PRESSAVG: 69000 38.7074 -4.44609 13.7862 -4.44609 30.5274 2.35003 13.7862 2.35003 1.55687 GPRESSAVG: 69000 37.7161 -5.69995 16.3069 -2.58395 29.3507 4.05025 13.3077 -0.703769 1.93843 TIMING: 69000 CPU: 649.143, 0.00952975/step Wall: 649.143, 0.00952975/step, 0.0820617 hours remaining, 3852.812500 MB of memory in use. ENERGY: 69000 1864.4182 10464.1070 6899.1799 94.0831 -81606.7776 757.1295 0.0000 0.0000 24667.0453 -36860.8146 313.4720 -61527.8599 -36624.4594 310.0688 335.9961 347.9282 349474.7400 23.5972 23.0017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 -269.219 143.891 99.8687 143.891 184.017 -363.123 99.8687 -363.123 -147.562 GPRESSURE: 69500 -205.612 86.9878 140.798 278.037 271.279 -314.574 -138.782 -247.011 -252.143 PRESSAVG: 69500 -10.1075 -34.8122 64.3254 -34.8122 79.4808 -37.5248 64.3254 -37.5248 9.90803 GPRESSAVG: 69500 -9.93919 -35.2812 63.5399 -34.2875 79.5302 -36.829 62.5793 -36.5811 8.9419 TIMING: 69500 CPU: 653.813, 0.00934041/step Wall: 653.813, 0.00934041/step, 0.079134 hours remaining, 3852.812500 MB of memory in use. ENERGY: 69500 1904.0941 10475.5001 6999.8723 92.1000 -81431.0091 679.9363 0.0000 0.0000 24453.5086 -36825.9977 310.7584 -61279.5063 -36594.3055 310.9360 -77.5882 -62.1586 350660.7835 26.4271 26.1776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 -268.895 119.52 -68.4156 119.52 -448.437 122.95 -68.4156 122.95 -366.003 GPRESSURE: 70000 -395.61 77.9965 39.0819 143.913 -286.415 180.23 -32.5557 148.693 -307.28 PRESSAVG: 70000 -90.7317 -23.2313 74.371 -23.2313 -43.5005 -37.4291 74.371 -37.4291 -19.8736 GPRESSAVG: 70000 -91.568 -24.7555 77.1426 -24.7162 -44.962 -37.0732 72.8914 -37.2085 -19.2965 TIMING: 70000 CPU: 658.505, 0.00938434/step Wall: 658.505, 0.00938434/step, 0.0782028 hours remaining, 3852.812500 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 1918.6108 10406.3888 6992.6319 95.1682 -81473.4754 594.4179 0.0000 0.0000 24805.2028 -36661.0550 315.2277 -61466.2578 -36342.5562 310.6266 -361.1118 -329.7684 350476.2756 -51.3686 -51.9422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 -189.868 -288.985 317.208 -288.985 -82.811 88.6039 317.208 88.6039 -224.311 GPRESSURE: 70500 -243.849 -352.19 444.525 -374.331 111.187 81.8504 380.215 -99.7535 -354.388 PRESSAVG: 70500 -7.60196 -12.8343 29.5514 -12.8343 -26.551 27.7667 29.5514 27.7667 10.3833 GPRESSAVG: 70500 -7.55928 -13.0777 29.9783 -12.0165 -25.7393 27.3564 28.4336 24.4135 8.1848 TIMING: 70500 CPU: 663.168, 0.00932632/step Wall: 663.168, 0.00932632/step, 0.076424 hours remaining, 3852.812500 MB of memory in use. ENERGY: 70500 1883.6656 10418.7985 6976.5416 94.8324 -81541.1256 670.7900 0.0000 0.0000 24477.1225 -37019.3749 311.0585 -61496.4974 -36944.8811 311.8712 -165.6630 -162.3501 350141.5072 -7.9232 -8.3712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 681.396 LDB: ============== END OF LOAD BALANCING =============== 681.396 LDB: =============== DONE WITH MIGRATION ================ 681.397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 681.768 LDB: Largest compute 1184 load 0.040948 is 12.4% of average load 0.328974 LDB: Average compute 0.011252 is 3.4% of average load 0.328974 LDB: TIME 681.77 LOAD: AVG 0.328974 MAX 0.357722 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.81 MB LDB: TIME 681.773 LOAD: AVG 0.328974 MAX 0.357722 PROXIES: TOTAL 1089 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.81 MB LDB: TIME 681.776 LOAD: AVG 0.328974 MAX 0.346729 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.81 MB LDB: ============== END OF LOAD BALANCING =============== 681.779 LDB: =============== DONE WITH MIGRATION ================ 681.781 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 77.7541 395.763 157.988 395.763 -337.621 63.9553 157.988 63.9553 -270.469 GPRESSURE: 71000 29.7306 389.244 272.124 103.384 -158.934 84.3804 1.79903 31.2242 -260.208 PRESSAVG: 71000 -60.6489 -5.2548 60.5198 -5.2548 17.0863 -15.6295 60.5198 -15.6295 10.3188 GPRESSAVG: 71000 -60.2412 -5.18893 62.7993 -6.61857 16.9781 -18.1898 58.911 -15.9289 11.5984 TIMING: 71000 CPU: 667.855, 0.00937356/step Wall: 667.855, 0.00937356/step, 0.0755093 hours remaining, 3852.812500 MB of memory in use. ENERGY: 71000 1892.7247 10445.9344 6960.0601 72.3630 -81599.2964 731.5005 0.0000 0.0000 24423.6637 -37073.0501 310.3791 -61496.7138 -36771.9149 308.9906 -176.7788 -129.8037 349767.5435 -11.0813 -10.5549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -56.295 -0.0193857 -64.9642 -0.0193857 -272.221 119.265 -64.9642 119.265 -236.478 GPRESSURE: 71500 29.2216 62.1992 -217.36 29.0298 -348.033 68.6745 -118.063 -67.8297 -192.562 PRESSAVG: 71500 28.2266 6.24525 19.5627 6.24525 69.8185 22.471 19.5627 22.471 4.93474 GPRESSAVG: 71500 31.5809 6.99078 19.6794 5.94065 70.4633 23.7596 20.3213 22.5857 4.27701 TIMING: 71500 CPU: 672.596, 0.00948263/step Wall: 672.596, 0.00948263/step, 0.0750708 hours remaining, 3852.812500 MB of memory in use. ENERGY: 71500 1936.1685 10448.1891 6937.4197 99.1889 -81393.0044 519.6437 0.0000 0.0000 24344.9765 -37107.4180 309.3791 -61452.3945 -37028.5867 311.0311 -188.3312 -170.4578 349811.9638 34.3266 35.4404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 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 72000 TO 310 KELVIN. PRESSURE: 72000 -141.46 -171.161 -59.1071 -171.161 67.5987 33.0611 -59.1071 33.0611 -147.057 GPRESSURE: 72000 -159.002 -164.14 35.4503 -149.483 215.279 78.6385 75.8457 63.3935 -136.271 PRESSAVG: 72000 -12.1156 -6.70685 20.2788 -6.70685 37.2315 64.4138 20.2788 64.4138 -11.0511 GPRESSAVG: 72000 -12.5787 -6.91343 19.5232 -5.74661 36.4143 62.847 22.6676 65.0472 -10.4731 TIMING: 72000 CPU: 677.408, 0.00962237/step Wall: 677.408, 0.00962237/step, 0.0748407 hours remaining, 3852.812500 MB of memory in use. ENERGY: 72000 1883.0647 10442.7173 6970.0884 85.2186 -81467.3817 753.2117 0.0000 0.0000 24478.5290 -36854.5520 311.0763 -61333.0810 -36544.1003 309.6242 -73.6392 -26.6647 349999.1249 4.6882 4.4541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 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 LDB: ============= START OF LOAD BALANCING ============== 696.594 LDB: ============== END OF LOAD BALANCING =============== 696.595 LDB: =============== DONE WITH MIGRATION ================ 696.596 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 696.983 LDB: Largest compute 1404 load 0.041880 is 12.7% of average load 0.329696 LDB: Average compute 0.011266 is 3.4% of average load 0.329696 LDB: TIME 696.986 LOAD: AVG 0.329696 MAX 0.372413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.81 MB LDB: TIME 696.988 LOAD: AVG 0.329696 MAX 0.372413 PROXIES: TOTAL 1088 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.81 MB LDB: TIME 696.994 LOAD: AVG 0.329696 MAX 0.347652 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.81 MB LDB: ============== END OF LOAD BALANCING =============== 696.997 LDB: =============== DONE WITH MIGRATION ================ 696.999 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -176.011 -55.686 -333.202 -55.686 543.162 -361.386 -333.202 -361.386 187.359 GPRESSURE: 72500 -182.457 9.89328 -444.975 -84.6502 593.116 -223.923 -365.026 -620.005 193.63 PRESSAVG: 72500 -81.961 53.1491 -14.5669 53.1491 117.897 1.94138 -14.5669 1.94138 -10.3301 GPRESSAVG: 72500 -81.7273 54.8933 -13.9271 53.3871 119.783 1.17614 -14 0.66477 -10.1516 TIMING: 72500 CPU: 682.115, 0.00941448/step Wall: 682.115, 0.00941448/step, 0.0719162 hours remaining, 3852.812500 MB of memory in use. ENERGY: 72500 2006.2209 10589.8980 6947.5803 89.2250 -81731.8345 817.6601 0.0000 0.0000 24457.9293 -36823.3209 310.8145 -61281.2503 -36606.7770 310.9633 184.8368 201.4299 349412.2886 8.5354 9.3014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 -203.244 -53.9574 3.73985 -53.9574 -182.406 421.551 3.73985 421.551 -149.537 GPRESSURE: 73000 -258.057 -62.2349 61.3106 -111.618 -95.2205 461.931 -153.502 387.233 -152.467 PRESSAVG: 73000 -36.3629 -0.878464 37.1926 -0.878464 180.863 82.5459 37.1926 82.5459 5.08243 GPRESSAVG: 73000 -37.0047 0.969277 37.1468 -1.93426 181.391 81.1109 38.3616 82.4547 4.87572 TIMING: 73000 CPU: 686.831, 0.00943292/step Wall: 686.831, 0.00943292/step, 0.0707469 hours remaining, 3852.812500 MB of memory in use. ENERGY: 73000 1896.8225 10465.9769 7000.3296 100.7133 -81190.3341 378.6638 0.0000 0.0000 24571.2512 -36776.5769 312.2547 -61347.8280 -36483.1513 310.9621 -178.3959 -168.5817 349399.8093 49.8610 49.7540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 -533.994 -42.1925 -49.5186 -42.1925 128.427 73.121 -49.5186 73.121 522.467 GPRESSURE: 73500 -396.404 41.2345 -16.8314 72.2947 66.444 135.897 -188.715 45.4022 475.854 PRESSAVG: 73500 -64.6533 14.1028 -0.966047 14.1028 34.2407 36.0944 -0.966047 36.0944 11.3974 GPRESSAVG: 73500 -64.174 13.453 -0.540775 14.7749 35.5722 33.9382 -1.88096 36.0848 10.8592 TIMING: 73500 CPU: 691.54, 0.009417/step Wall: 691.54, 0.009417/step, 0.0693196 hours remaining, 3858.812500 MB of memory in use. ENERGY: 73500 1867.9051 10473.9890 6970.3704 92.2970 -81534.6149 608.4384 0.0000 0.0000 24229.3171 -37292.2981 307.9093 -61521.6151 -37254.2947 310.7606 38.9667 48.6314 349907.2634 -6.3384 -5.9142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 711.649 LDB: ============== END OF LOAD BALANCING =============== 711.649 LDB: =============== DONE WITH MIGRATION ================ 711.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 712.024 LDB: Largest compute 1576 load 0.041463 is 12.6% of average load 0.328708 LDB: Average compute 0.011229 is 3.4% of average load 0.328708 LDB: TIME 712.027 LOAD: AVG 0.328708 MAX 0.3627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 712.029 LOAD: AVG 0.328708 MAX 0.3627 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 712.034 LOAD: AVG 0.328708 MAX 0.346338 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 712.036 LDB: =============== DONE WITH MIGRATION ================ 712.038 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 161.719 190.949 435.757 190.949 -667.992 70.087 435.757 70.087 114.42 GPRESSURE: 74000 183.05 195.123 444.232 89.6933 -525.622 143.837 478.552 -205.43 91.0974 PRESSAVG: 74000 -39.9719 18.4996 46.5747 18.4996 10.4179 -14.2327 46.5747 -14.2327 2.28614 GPRESSAVG: 74000 -40.8821 20.875 47.3975 19.3747 11.2254 -14.305 47.3594 -14.0339 1.42023 TIMING: 74000 CPU: 696.315, 0.00955033/step Wall: 696.315, 0.00955033/step, 0.0689746 hours remaining, 3858.812500 MB of memory in use. ENERGY: 74000 1892.7659 10605.1934 6936.3496 85.2370 -81441.0323 616.2637 0.0000 0.0000 24291.7399 -37013.4827 308.7026 -61305.2226 -36852.3870 308.9611 -130.6177 -83.8248 350709.7087 -9.0893 -9.4122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 -357.413 -16.5379 231.781 -16.5379 -0.971271 -335.518 231.781 -335.518 -164.971 GPRESSURE: 74500 -386.315 -119.619 58.1274 -50.4179 65.7777 -369.598 173.439 -390.51 -94.9271 PRESSAVG: 74500 32.1839 -11.989 -5.45962 -11.989 71.3926 25.9852 -5.45962 25.9852 8.27888 GPRESSAVG: 74500 33.5799 -9.54212 -2.6261 -11.3741 72.7843 25.5428 -6.42469 25.1584 8.01508 TIMING: 74500 CPU: 700.972, 0.00931433/step Wall: 700.972, 0.00931433/step, 0.0659765 hours remaining, 3858.812500 MB of memory in use. ENERGY: 74500 1939.8787 10449.2035 6927.8172 102.9372 -81398.3001 549.8997 0.0000 0.0000 24615.0323 -36813.5315 312.8110 -61428.5638 -36611.3023 311.0656 -174.4519 -138.4881 350167.6963 37.2851 38.1264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 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 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 200.487 -125.996 66.1709 -125.996 -69.4221 92.4289 66.1709 92.4289 -123.043 GPRESSURE: 75000 140.165 -125.3 122.044 -182.682 51.1039 -5.80099 88.0429 31.8534 -191.908 PRESSAVG: 75000 -50.4327 -66.7166 24.588 -66.7166 140.619 -22.1495 24.588 -22.1495 2.80285 GPRESSAVG: 75000 -50.1745 -68.9138 23.4329 -65.1599 139.349 -23.1339 26.1823 -21.9438 3.83215 TIMING: 75000 CPU: 705.644, 0.00934413/step Wall: 705.644, 0.00934413/step, 0.0648898 hours remaining, 3858.812500 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 1967.6226 10507.7307 6993.7809 93.4821 -81489.6945 594.6037 0.0000 0.0000 24326.7295 -37005.7450 309.1472 -61332.4745 -36849.1374 310.8134 2.6739 -0.2131 350197.8750 30.9963 31.0020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 726.671 LDB: ============== END OF LOAD BALANCING =============== 726.671 LDB: =============== DONE WITH MIGRATION ================ 726.672 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 727.046 LDB: Largest compute 114 load 0.040762 is 12.4% of average load 0.328211 LDB: Average compute 0.011221 is 3.4% of average load 0.328211 LDB: TIME 727.05 LOAD: AVG 0.328211 MAX 0.359347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 727.052 LOAD: AVG 0.328211 MAX 0.359347 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 727.055 LOAD: AVG 0.328211 MAX 0.345845 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 727.058 LDB: =============== DONE WITH MIGRATION ================ 727.06 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 -161.869 -155.414 -25.3225 -155.414 -49.8593 -292.125 -25.3225 -292.125 537.241 GPRESSURE: 75500 78.6177 -213.853 -24.0754 -140.793 -61.66 -311.144 60.4367 -238.457 420.442 PRESSAVG: 75500 72.5005 -78.4089 12.1512 -78.4089 121.923 8.70939 12.1512 8.70939 3.57189 GPRESSAVG: 75500 73.0414 -78.2959 12.6143 -76.0008 122.212 8.18318 11.6309 9.32423 1.47929 TIMING: 75500 CPU: 710.332, 0.00937486/step Wall: 710.332, 0.00937486/step, 0.0638011 hours remaining, 3858.812500 MB of memory in use. ENERGY: 75500 1905.5589 10501.5717 6956.1806 99.8706 -81767.4639 897.5673 0.0000 0.0000 24472.6022 -36934.1125 311.0010 -61406.7147 -36692.8201 310.0129 108.5042 145.7998 350761.7002 65.9986 65.5775 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 309.925 -140.408 -89.6003 -140.408 181.628 -317.526 -89.6003 -317.526 -558.35 GPRESSURE: 76000 230.433 -195.519 10.9787 -199.216 285.561 -250.58 -63.7138 -78.9923 -504.44 PRESSAVG: 76000 152.608 -23.0258 -57.7523 -23.0258 178.464 -15.2255 -57.7523 -15.2255 -4.16618 GPRESSAVG: 76000 154.147 -21.134 -58.1061 -25.5087 177.159 -14.9746 -57.1712 -16.3624 -2.26258 TIMING: 76000 CPU: 714.999, 0.00933452/step Wall: 714.999, 0.00933452/step, 0.0622301 hours remaining, 3858.812500 MB of memory in use. ENERGY: 76000 1874.8891 10518.8850 7012.1537 79.1081 -81492.9155 548.5794 0.0000 0.0000 24134.9574 -37324.3428 306.7102 -61459.3002 -37221.0795 310.9557 -22.2656 3.8511 350011.6982 108.9684 109.6811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 54.2699 -223.273 -286.578 -223.273 679.959 3.89467 -286.578 3.89467 874.445 GPRESSURE: 76500 316.702 -251.048 -175.363 -251.38 549.481 103.049 -456.056 -52.9523 885.525 PRESSAVG: 76500 88.9291 -49.2872 -1.90345 -49.2872 134.578 13.7236 -1.90345 13.7236 3.2582 GPRESSAVG: 76500 87.7924 -51.2536 -1.49549 -48.0736 132.903 13.2499 -0.75249 14.2723 3.63459 TIMING: 76500 CPU: 719.64, 0.00928243/step Wall: 719.64, 0.00928243/step, 0.0605937 hours remaining, 3858.812500 MB of memory in use. ENERGY: 76500 1893.9407 10244.8917 6923.0605 91.3034 -81616.0744 718.5617 0.0000 0.0000 24326.9894 -37417.3271 309.1505 -61744.3165 -37284.3826 309.7553 536.2246 583.9027 349514.3013 75.5883 74.7768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 741.648 LDB: ============== END OF LOAD BALANCING =============== 741.648 LDB: =============== DONE WITH MIGRATION ================ 741.649 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 742.025 LDB: Largest compute 1404 load 0.042093 is 12.8% of average load 0.328547 LDB: Average compute 0.011239 is 3.4% of average load 0.328547 LDB: TIME 742.028 LOAD: AVG 0.328547 MAX 0.368536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 742.03 LOAD: AVG 0.328547 MAX 0.368536 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 742.034 LOAD: AVG 0.328547 MAX 0.346412 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 742.037 LDB: =============== DONE WITH MIGRATION ================ 742.039 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 172.852 3.40816 270.858 3.40816 193.121 218.766 270.858 218.766 314.254 GPRESSURE: 77000 142.356 18.1301 145.053 110.071 205.637 142.62 171.331 138.501 342.268 PRESSAVG: 77000 68.7256 -33.2981 -16.3958 -33.2981 45.0911 -18.7087 -16.3958 -18.7087 6.54128 GPRESSAVG: 77000 67.7243 -32.0141 -14.4399 -35.3219 47.1859 -18.9963 -14.8969 -19.2416 5.97234 TIMING: 77000 CPU: 724.465, 0.0096491/step Wall: 724.465, 0.0096491/step, 0.061647 hours remaining, 3858.812500 MB of memory in use. ENERGY: 77000 1930.1382 10319.7734 6958.4740 87.7288 -81585.6795 608.7172 0.0000 0.0000 24244.0821 -37436.7658 308.0969 -61680.8479 -37409.7721 309.5944 226.7426 230.0872 349452.8005 40.1193 40.2942 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 607.824 -97.6433 -4.84976 -97.6433 169.656 9.10175 -4.84976 9.10175 179.519 GPRESSURE: 77500 652.914 36.988 -29.8965 -181.423 307.964 54.1669 50.8742 -27.9671 131.095 PRESSAVG: 77500 -13.365 -31.7245 -3.64112 -31.7245 -37.46 4.45511 -3.64112 4.45511 3.93557 GPRESSAVG: 77500 -13.4297 -29.2051 -1.38898 -32.3378 -37.1847 5.12317 -4.56718 3.68123 4.12936 TIMING: 77500 CPU: 729.083, 0.00923698/step Wall: 729.083, 0.00923698/step, 0.0577311 hours remaining, 3858.812500 MB of memory in use. ENERGY: 77500 1839.4028 10432.4115 6944.6164 97.8052 -81464.7821 679.2395 0.0000 0.0000 24594.9163 -36876.3904 312.5554 -61471.3067 -36507.4931 308.2727 318.9997 363.9911 350127.1137 -15.6298 -15.4950 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 -255.97 -207.184 231.035 -207.184 503.023 450.803 231.035 450.803 80.8711 GPRESSURE: 78000 -170.495 -187.649 114.052 -219.24 388.068 467.258 87.439 455.489 209.875 PRESSAVG: 78000 40.4395 12.1318 12.4427 12.1318 29.9861 5.09033 12.4427 5.09033 6.27727 GPRESSAVG: 78000 40.3082 11.6901 13.8591 12.4419 29.8454 5.09971 11.826 3.67857 8.53246 TIMING: 78000 CPU: 733.702, 0.00923867/step Wall: 733.702, 0.00923867/step, 0.0564585 hours remaining, 3858.812500 MB of memory in use. ENERGY: 78000 1905.7885 10412.8386 6951.2251 98.6505 -81582.1407 684.8300 0.0000 0.0000 24421.2254 -37107.5823 310.3481 -61528.8078 -36871.9222 309.8841 109.3081 142.4828 350041.0512 25.5676 26.2287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -183.786 64.3084 -27.4885 64.3084 -333.855 -215.46 -27.4885 -215.46 -165.359 GPRESSURE: 78500 -186.416 43.3302 -274.703 109.322 -1.10526 -181.756 -110.436 -252.795 -390.1 PRESSAVG: 78500 -70.87 5.70614 -11.465 5.70614 -56.9227 4.15406 -11.465 4.15406 5.27901 GPRESSAVG: 78500 -68.8068 6.71129 -11.9817 3.95095 -58.91 0.773211 -10.2805 2.44872 5.96358 TIMING: 78500 CPU: 738.296, 0.00918731/step Wall: 738.296, 0.00918731/step, 0.0548687 hours remaining, 3858.812500 MB of memory in use. ENERGY: 78500 1851.8914 10444.0272 6987.4324 100.9722 -81469.5827 607.0601 0.0000 0.0000 24324.6509 -37153.5485 309.1208 -61478.1994 -37019.2968 309.5287 -227.6669 -192.5402 350366.7476 -40.8379 -40.5844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 756.597 LDB: ============== END OF LOAD BALANCING =============== 756.597 LDB: =============== DONE WITH MIGRATION ================ 756.598 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 756.968 LDB: Largest compute 1404 load 0.043323 is 13.1% of average load 0.329601 LDB: Average compute 0.011252 is 3.4% of average load 0.329601 LDB: TIME 756.97 LOAD: AVG 0.329601 MAX 0.362048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 756.973 LOAD: AVG 0.329601 MAX 0.362048 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 756.976 LOAD: AVG 0.329601 MAX 0.347421 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 756.978 LDB: =============== DONE WITH MIGRATION ================ 756.98 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 563.473 -29.7832 -86.2952 -29.7832 576.505 -294.38 -86.2952 -294.38 467.291 GPRESSURE: 79000 432.459 -165.727 -298.305 114.773 700.681 -185.988 -176.005 -144.872 521.281 PRESSAVG: 79000 17.6278 -28.2352 -15.1876 -28.2352 78.9506 6.02958 -15.1876 6.02958 5.06416 GPRESSAVG: 79000 17.4558 -29.6207 -14.901 -27.6698 79.7656 4.68941 -13.9312 5.55994 5.27275 TIMING: 79000 CPU: 743.15, 0.00970679/step Wall: 743.15, 0.00970679/step, 0.0566229 hours remaining, 3858.812500 MB of memory in use. ENERGY: 79000 1847.3471 10505.8837 6980.1367 84.6107 -81960.6090 915.7017 0.0000 0.0000 24539.3138 -37087.6152 311.8488 -61626.9290 -36843.5063 309.3131 535.7562 551.4736 349576.0491 33.8809 34.1647 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 506.795 -315.906 49.1621 -315.906 998.114 385.901 49.1621 385.901 789.886 GPRESSURE: 79500 656.294 -204.102 18.1525 -368.179 1103.15 203.513 15.2579 206.952 652.251 PRESSAVG: 79500 63.6349 -31.0714 71.7481 -31.0714 92.5916 42.0392 71.7481 42.0392 -11.8885 GPRESSAVG: 79500 63.3826 -30.1687 71.6436 -31.4446 90.8694 41.7192 71.6084 41.9618 -11.1544 TIMING: 79500 CPU: 747.815, 0.00933136/step Wall: 747.815, 0.00933136/step, 0.0531369 hours remaining, 3858.812500 MB of memory in use. ENERGY: 79500 1851.4305 10467.1261 6925.4193 74.9191 -81619.7727 832.6556 0.0000 0.0000 24479.8858 -36988.3362 311.0936 -61468.2220 -36734.4644 309.6546 764.9319 803.8969 350061.5245 48.1127 47.6992 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 REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 208.202 78.1308 -191.339 78.1308 514.142 43.397 -191.339 43.397 201.037 GPRESSURE: 80000 104.929 -14.3354 -412.272 49.1406 678.41 57.8349 -186.517 175.63 199.822 PRESSAVG: 80000 -26.712 19.5978 -38.4483 19.5978 92.6601 53.505 -38.4483 53.505 -6.57024 GPRESSAVG: 80000 -25.6549 21.358 -39.4635 18.8421 92.6848 52.158 -40.3323 53.6356 -6.24118 TIMING: 80000 CPU: 752.511, 0.00939218/step Wall: 752.511, 0.00939218/step, 0.0521788 hours remaining, 3858.812500 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 1866.7610 10424.2943 6901.3255 90.0191 -81289.1103 410.1405 0.0000 0.0000 24188.2664 -37408.3036 307.3876 -61596.5699 -37348.1760 308.9798 307.7938 327.7202 350652.0416 19.7926 20.2629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 771.671 LDB: ============== END OF LOAD BALANCING =============== 771.671 LDB: =============== DONE WITH MIGRATION ================ 771.672 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 772.044 LDB: Largest compute 590 load 0.041846 is 12.7% of average load 0.329104 LDB: Average compute 0.011237 is 3.4% of average load 0.329104 LDB: TIME 772.047 LOAD: AVG 0.329104 MAX 0.357131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 772.049 LOAD: AVG 0.329104 MAX 0.357131 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 772.052 LOAD: AVG 0.329104 MAX 0.346952 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 772.054 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 772.057 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -42.9542 -66.0347 -167.92 -66.0347 135.846 56.3819 -167.92 56.3819 -293.453 GPRESSURE: 80500 -120.546 -93.5104 -155.466 -222.132 142.285 82.7216 -258.363 13.2494 -222.831 PRESSAVG: 80500 11.498 -33.3464 -41.1439 -33.3464 103.341 45.1053 -41.1439 45.1053 10.2745 GPRESSAVG: 80500 11.6113 -33.678 -41.9547 -33.8279 103.008 45.2334 -40.4349 43.7343 9.88027 TIMING: 80500 CPU: 757.155, 0.00928703/step Wall: 757.155, 0.00928703/step, 0.0503048 hours remaining, 3858.812500 MB of memory in use. ENERGY: 80500 1849.5543 10442.4469 6965.1059 90.7476 -81665.3270 690.2977 0.0000 0.0000 24504.4966 -37122.6780 311.4063 -61627.1746 -36926.3932 308.6841 -66.8535 -67.0307 350643.8773 41.7045 41.4999 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 -536.455 -457.586 -207.263 -457.586 -835.694 243.209 -207.263 243.209 -240.65 GPRESSURE: 81000 -640.739 -431.427 -101.498 -329.519 -694.831 350.441 -256.7 244.289 -220.931 PRESSAVG: 81000 -0.190691 -28.0376 -39.2281 -28.0376 32.3855 5.84824 -39.2281 5.84824 3.25591 GPRESSAVG: 81000 -0.274451 -29.804 -38.9889 -27.8403 31.5833 3.66598 -39.4427 6.11682 0.856543 TIMING: 81000 CPU: 761.836, 0.00936147/step Wall: 761.836, 0.00936147/step, 0.0494077 hours remaining, 3858.812500 MB of memory in use. ENERGY: 81000 1914.0532 10505.4620 6977.8146 85.1672 -81570.0658 466.9337 0.0000 0.0000 24154.4207 -37466.2143 306.9575 -61620.6350 -37432.6567 309.9942 -537.5995 -518.8335 350714.5527 11.8169 10.7218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 137.785 129.065 -177.676 129.065 -444.175 -209.068 -177.676 -209.068 324.822 GPRESSURE: 81500 159.317 184.412 -252.449 162.16 -429.522 -130.039 -152.079 -71.0386 405.325 PRESSAVG: 81500 -91.8315 -63.8716 -43.8826 -63.8716 -61.3128 6.93756 -43.8826 6.93756 7.88684 GPRESSAVG: 81500 -90.6816 -62.0025 -45 -62.4487 -62.4824 5.87275 -42.7389 9.13209 7.05246 TIMING: 81500 CPU: 766.482, 0.00929371/step Wall: 766.482, 0.00929371/step, 0.0477594 hours remaining, 3858.812500 MB of memory in use. ENERGY: 81500 1860.9187 10393.0290 6894.4386 97.7281 -81369.5223 601.9225 0.0000 0.0000 24584.4408 -36937.0447 312.4223 -61521.4855 -36647.7549 308.1964 6.1441 45.0402 350956.1417 -48.4192 -48.7038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 786.594 LDB: ============== END OF LOAD BALANCING =============== 786.595 LDB: =============== DONE WITH MIGRATION ================ 786.596 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 786.967 LDB: Largest compute 3315 load 0.041888 is 12.7% of average load 0.329092 LDB: Average compute 0.011221 is 3.4% of average load 0.329092 LDB: TIME 786.97 LOAD: AVG 0.329092 MAX 0.358101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 786.972 LOAD: AVG 0.329092 MAX 0.358101 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 786.975 LOAD: AVG 0.329092 MAX 0.346851 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 786.978 LDB: =============== DONE WITH MIGRATION ================ 786.98 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 -666.835 77.8027 63.4018 77.8027 -501.47 259.139 63.4018 259.139 -762.438 GPRESSURE: 82000 -554.552 137.248 89.1036 94.1536 -533.338 165.951 140.731 264.573 -783.783 PRESSAVG: 82000 -32.1073 -66.0437 -59.9496 -66.0437 44.2114 -5.10901 -59.9496 -5.10901 -3.79744 GPRESSAVG: 82000 -30.2763 -65.4805 -60.2462 -65.0776 44.8394 -5.50087 -60.0933 -3.04662 -2.93481 TIMING: 82000 CPU: 771.168, 0.00937155/step Wall: 771.168, 0.00937155/step, 0.0468578 hours remaining, 3858.812500 MB of memory in use. ENERGY: 82000 1868.1278 10500.5833 6949.7298 84.4110 -81261.5747 553.1104 0.0000 0.0000 24593.1211 -36712.4913 312.5326 -61305.6124 -36456.7624 310.3696 -643.5806 -623.8909 351927.9405 2.7689 3.8761 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 102.842 -303.432 133.705 -303.432 114.349 -119.797 133.705 -119.797 340.629 GPRESSURE: 82500 183.825 -231.969 170.648 -276.224 33.4813 -218.256 72.42 66.3636 366.528 PRESSAVG: 82500 -29.6595 -4.90824 -8.54659 -4.90824 56.2585 -51.7941 -8.54659 -51.7941 7.27864 GPRESSAVG: 82500 -29.3186 -5.3587 -11.7229 -7.92575 56.4551 -52.0326 -9.79343 -51.0697 6.58897 TIMING: 82500 CPU: 775.799, 0.00926099/step Wall: 775.799, 0.00926099/step, 0.0450187 hours remaining, 3858.812500 MB of memory in use. ENERGY: 82500 1879.4892 10440.0804 6956.5962 90.9356 -80973.0459 383.8814 0.0000 0.0000 24198.3656 -37023.6976 307.5160 -61222.0631 -37035.2554 311.4397 185.9397 194.6115 351466.4316 11.2925 11.2418 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 152.727 -115.216 116.61 -115.216 -193.303 317.771 116.61 317.771 -159.419 GPRESSURE: 83000 51.839 -91.004 166.929 -115.95 -124.742 278.732 263.9 220.222 -109.437 PRESSAVG: 83000 -121.719 -6.58925 29.894 -6.58925 51.4451 -18.8889 29.894 -18.8889 1.38899 GPRESSAVG: 83000 -122.058 -6.44102 33.4599 -4.174 52.5178 -17.7659 26.8081 -20.1618 1.42576 TIMING: 83000 CPU: 780.449, 0.00930127/step Wall: 780.449, 0.00930127/step, 0.0439226 hours remaining, 3858.812500 MB of memory in use. ENERGY: 83000 1937.2491 10386.7029 6992.0864 90.3718 -81424.0260 656.2689 0.0000 0.0000 24404.2074 -36957.1395 310.1318 -61361.3469 -36754.2540 309.7982 -66.6648 -60.7800 352029.6354 -22.9617 -22.7047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 801.434 LDB: ============== END OF LOAD BALANCING =============== 801.434 LDB: =============== DONE WITH MIGRATION ================ 801.435 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 801.808 LDB: Largest compute 996 load 0.041204 is 12.5% of average load 0.329277 LDB: Average compute 0.011221 is 3.4% of average load 0.329277 LDB: TIME 801.81 LOAD: AVG 0.329277 MAX 0.360608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 801.813 LOAD: AVG 0.329277 MAX 0.360608 PROXIES: TOTAL 1086 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 801.816 LOAD: AVG 0.329277 MAX 0.347185 PROXIES: TOTAL 1083 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 801.819 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 801.822 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 -51.664 172.9 109.252 172.9 -411.335 -159.726 109.252 -159.726 -636.529 GPRESSURE: 83500 -45.0308 67.6585 174.574 173.963 -421.339 -206.181 244.834 -129.787 -598.965 PRESSAVG: 83500 5.60062 32.8885 92.0802 32.8885 52.6697 52.5233 92.0802 52.5233 13.459 GPRESSAVG: 83500 4.71737 35.0758 91.7185 33.3828 53.634 54.7166 92.0556 52.8294 15.198 TIMING: 83500 CPU: 785.101, 0.00930373/step Wall: 785.101, 0.00930373/step, 0.0426421 hours remaining, 3858.812500 MB of memory in use. ENERGY: 83500 1928.4180 10384.7576 7005.3802 88.8072 -81614.1679 673.0522 0.0000 0.0000 24276.3878 -37257.3650 308.5075 -61533.7528 -37135.3243 310.4573 -366.5094 -355.1113 352159.0429 23.9098 24.5165 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 44.1682 -163.156 400.824 -163.156 338.81 -120.589 400.824 -120.589 104.233 GPRESSURE: 84000 -61.8494 -159.14 389.541 -109.007 508.969 -314.828 242.428 -57.4932 135.204 PRESSAVG: 84000 -78.4957 -18.8465 -15.9145 -18.8465 5.03104 -3.68247 -15.9145 -3.68247 9.72846 GPRESSAVG: 84000 -76.7899 -20.3213 -16.5733 -18.2503 5.11201 -4.91917 -14.4994 -2.81819 8.98551 TIMING: 84000 CPU: 789.761, 0.00931978/step Wall: 789.761, 0.00931978/step, 0.0414213 hours remaining, 3858.812500 MB of memory in use. ENERGY: 84000 1865.9258 10516.7117 6857.5525 101.6694 -81418.9655 537.1059 0.0000 0.0000 24402.7604 -37137.2398 310.1135 -61540.0001 -37009.3353 309.9001 162.4038 194.1078 349732.4329 -21.2454 -20.8975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 35.6513 -199.731 -157.592 -199.731 88.191 -25.8841 -157.592 -25.8841 377.086 GPRESSURE: 84500 -105.765 -156.934 -55.7519 -103.319 244.184 -11.6269 -222.697 64.8884 509.829 PRESSAVG: 84500 -49.8596 12.0172 -12.5425 12.0172 65.2962 -11.2868 -12.5425 -11.2868 -3.25971 GPRESSAVG: 84500 -49.0418 11.0759 -13.257 12.8156 64.6619 -10.3695 -11.961 -11.2377 -1.00854 TIMING: 84500 CPU: 794.391, 0.0092602/step Wall: 794.391, 0.0092602/step, 0.0398703 hours remaining, 3858.812500 MB of memory in use. ENERGY: 84500 1895.9487 10508.7842 6999.2150 89.7203 -81541.4854 633.4034 0.0000 0.0000 24437.3326 -36977.0811 310.5528 -61414.4137 -36719.4489 309.7659 166.9763 216.0825 349924.4358 4.0590 4.8705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 816.471 LDB: ============== END OF LOAD BALANCING =============== 816.472 LDB: =============== DONE WITH MIGRATION ================ 816.473 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 816.843 LDB: Largest compute 3343 load 0.040236 is 12.3% of average load 0.328111 LDB: Average compute 0.011213 is 3.4% of average load 0.328111 LDB: TIME 816.846 LOAD: AVG 0.328111 MAX 0.35607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 816.848 LOAD: AVG 0.328111 MAX 0.35607 PROXIES: TOTAL 1083 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 816.85 LOAD: AVG 0.328111 MAX 0.345915 PROXIES: TOTAL 1083 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 816.853 LDB: =============== DONE WITH MIGRATION ================ 816.855 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 -457.953 79.9861 -59.3677 79.9861 336.716 -193.575 -59.3677 -193.575 -165.349 GPRESSURE: 85000 -411.856 31.4637 47.7582 -1.72649 274.79 -103.311 -22.0907 -180.134 -122.146 PRESSAVG: 85000 -56.1365 29.0197 1.44647 29.0197 1.66293 1.77404 1.44647 1.77404 9.74465 GPRESSAVG: 85000 -55.0861 26.519 0.81151 32.1306 1.80292 2.61721 1.82527 4.61897 8.92839 TIMING: 85000 CPU: 799.196, 0.00960944/step Wall: 799.196, 0.00960944/step, 0.0400393 hours remaining, 3858.812500 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 1928.3010 10423.9029 6941.2787 92.4982 -81679.5542 658.3805 0.0000 0.0000 24361.3743 -37273.8187 309.5875 -61635.1930 -37185.0039 310.0662 -95.5287 -86.4042 350522.6236 -14.9096 -14.7849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 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 85500 TO 310 KELVIN. PRESSURE: 85500 40.6585 -222.712 -212.721 -222.712 25.9429 -50.949 -212.721 -50.949 -518.237 GPRESSURE: 85500 46.7506 -140.677 -263.466 -148.659 -5.6885 -17.2825 -113.95 -78.2543 -428.648 PRESSAVG: 85500 -110.448 -18.9599 -9.18477 -18.9599 -25.6597 11.6331 -9.18477 11.6331 0.862418 GPRESSAVG: 85500 -109.763 -18.0723 -9.77879 -20.7214 -28.9125 11.9481 -8.24636 9.14792 0.76498 TIMING: 85500 CPU: 803.848, 0.00930458/step Wall: 803.848, 0.00930458/step, 0.0374768 hours remaining, 3858.812500 MB of memory in use. ENERGY: 85500 1984.9325 10486.7013 6994.3314 94.0236 -81779.9685 757.0663 0.0000 0.0000 24029.3256 -37433.5877 305.3678 -61462.9133 -37349.0860 309.1891 -150.5452 -129.1953 350418.2171 -45.0817 -45.9700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 434.064 23.6895 -124.672 23.6895 274.022 -336.044 -124.672 -336.044 1089.18 GPRESSURE: 86000 471.888 11.427 -125.426 -100.168 339.547 -294.316 -76.2933 -128.902 1023.74 PRESSAVG: 86000 34.7474 -8.57338 50.2494 -8.57338 -8.80744 -2.17813 50.2494 -2.17813 8.70726 GPRESSAVG: 86000 33.4892 -8.02937 51.8663 -8.59669 -9.10439 -2.7348 49.2159 -1.97754 8.87482 TIMING: 86000 CPU: 808.496, 0.00929566/step Wall: 808.496, 0.00929566/step, 0.0361498 hours remaining, 3858.812500 MB of memory in use. ENERGY: 86000 1923.4567 10427.1124 6954.3719 99.6994 -81397.1981 651.8647 0.0000 0.0000 24436.1758 -36904.5172 310.5381 -61340.6930 -36623.3303 310.2735 599.0901 611.7233 348517.3162 11.5491 11.0866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 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 86500 TO 310 KELVIN. PRESSURE: 86500 -40.6609 91.8021 93.6428 91.8021 491.018 -254.469 93.6428 -254.469 538.949 GPRESSURE: 86500 4.05519 163.569 96.2172 170.162 401.065 -221.443 172.801 -110.11 700.3 PRESSAVG: 86500 77.4136 -22.4439 31.9926 -22.4439 83.0599 -25.3311 31.9926 -25.3311 3.60566 GPRESSAVG: 86500 76.6238 -22.2364 31.5399 -23.6281 83.2653 -24.5104 31.4405 -25.9122 4.09014 TIMING: 86500 CPU: 813.184, 0.00937668/step Wall: 813.184, 0.00937668/step, 0.0351626 hours remaining, 3858.812500 MB of memory in use. ENERGY: 86500 2000.8428 10509.1336 6925.8442 88.8752 -81854.7455 885.1397 0.0000 0.0000 24431.1582 -37013.7518 310.4743 -61444.9100 -36815.9469 311.1697 329.7687 368.4734 350071.1300 54.6931 54.6598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 831.416 LDB: ============== END OF LOAD BALANCING =============== 831.416 LDB: =============== DONE WITH MIGRATION ================ 831.417 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 831.791 LDB: Largest compute 3166 load 0.041369 is 12.6% of average load 0.328989 LDB: Average compute 0.011253 is 3.4% of average load 0.328989 LDB: TIME 831.794 LOAD: AVG 0.328989 MAX 0.356118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 831.796 LOAD: AVG 0.328989 MAX 0.356118 PROXIES: TOTAL 1083 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 831.8 LOAD: AVG 0.328989 MAX 0.346703 PROXIES: TOTAL 1083 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 831.802 LDB: =============== DONE WITH MIGRATION ================ 831.804 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 -526.747 261.76 87.5556 261.76 -424.562 -12.4133 87.5556 -12.4133 -404.609 GPRESSURE: 87000 -470.794 180.245 -32.2652 290.3 -419.689 -155.569 111.182 -132.421 -319.321 PRESSAVG: 87000 59.308 36.5493 3.77939 36.5493 124.495 -68.4263 3.77939 -68.4263 -4.08871 GPRESSAVG: 87000 57.3797 35.6819 5.19691 36.6552 124.193 -68.5753 5.30746 -69.6326 -3.17748 TIMING: 87000 CPU: 817.885, 0.00940165/step Wall: 817.885, 0.00940165/step, 0.0339504 hours remaining, 3858.812500 MB of memory in use. ENERGY: 87000 1937.3519 10479.1441 6959.4303 92.4477 -81447.8524 582.9767 0.0000 0.0000 24617.3844 -36779.1173 312.8409 -61396.5016 -36430.6749 310.1260 -451.9726 -403.2680 348431.1995 59.9049 59.4652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 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 87500 TO 310 KELVIN. PRESSURE: 87500 -198.779 4.80985 -98.0128 4.80985 875.315 -283.111 -98.0128 -283.111 -461.531 GPRESSURE: 87500 -80.0533 260.395 -70.3471 84.4058 807.593 -151.745 -206.048 -296.153 -387.685 PRESSAVG: 87500 93.1722 8.31518 3.67771 8.31518 116.331 -38.1595 3.67771 -38.1595 5.04266 GPRESSAVG: 87500 93.9 7.91486 3.77174 9.70191 118.165 -37.8108 3.19659 -36.3916 4.86143 TIMING: 87500 CPU: 822.565, 0.00935901/step Wall: 822.565, 0.009359/step, 0.0324965 hours remaining, 3858.812500 MB of memory in use. ENERGY: 87500 1915.2390 10494.0180 6971.0804 85.1042 -81585.8617 793.7230 0.0000 0.0000 24637.9498 -36688.7473 313.1023 -61326.6971 -36391.3534 311.3701 71.6686 113.2848 348194.8424 71.5153 72.3088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 214.181 -176.072 125.131 -176.072 -231.132 -91.7138 125.131 -91.7138 -1165.3 GPRESSURE: 88000 43.8091 -134.739 126.545 -123.479 -190.236 59.7574 169.565 -207.288 -1044.39 PRESSAVG: 88000 164.652 43.9759 48.1112 43.9759 105.234 -13.9808 48.1112 -13.9808 -3.7575 GPRESSAVG: 88000 164.61 44.2268 49.666 44.1701 105.248 -14.979 46.2981 -14.4467 -4.01263 TIMING: 88000 CPU: 827.396, 0.009663/step Wall: 827.396, 0.009663/step, 0.03221 hours remaining, 3858.812500 MB of memory in use. ENERGY: 88000 1934.6594 10475.6171 6978.0579 89.8199 -81290.0042 310.6009 0.0000 0.0000 24425.5040 -37075.7449 310.4025 -61501.2489 -37070.7897 312.8542 -394.0829 -396.9379 349217.0909 88.7095 88.6151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 846.544 LDB: ============== END OF LOAD BALANCING =============== 846.544 LDB: =============== DONE WITH MIGRATION ================ 846.545 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 846.918 LDB: Largest compute 996 load 0.044108 is 13.3% of average load 0.330644 LDB: Average compute 0.011321 is 3.4% of average load 0.330644 LDB: TIME 846.921 LOAD: AVG 0.330644 MAX 0.358942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 846.923 LOAD: AVG 0.330644 MAX 0.358942 PROXIES: TOTAL 1083 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 846.927 LOAD: AVG 0.330644 MAX 0.348383 PROXIES: TOTAL 1082 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 846.929 LDB: =============== DONE WITH MIGRATION ================ 846.932 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 435.751 -24.6437 -226.888 -24.6437 29.5755 -187.555 -226.888 -187.555 -507.019 GPRESSURE: 88500 545.034 -67.3753 -192.165 -226.575 142.282 -176.702 -331.325 -179.642 -591.509 PRESSAVG: 88500 88.5702 9.5633 28.9356 9.5633 109.102 2.34585 28.9356 2.34585 4.41299 GPRESSAVG: 88500 88.4551 8.55169 28.6391 6.98073 109.615 4.72701 29.2624 3.43824 4.30919 TIMING: 88500 CPU: 832.054, 0.00931662/step Wall: 832.054, 0.00931662/step, 0.0297614 hours remaining, 3858.812500 MB of memory in use. ENERGY: 88500 1876.2935 10503.7376 6941.6530 76.3005 -81406.3069 497.4571 0.0000 0.0000 24584.4940 -36926.3711 312.4229 -61510.8652 -36640.2722 310.4026 -13.8975 31.9356 349904.0508 67.3618 67.4596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 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 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 -115.076 -405.585 181.747 -405.585 61.1774 365.613 181.747 365.613 528.969 GPRESSURE: 89000 -157.338 -371.493 84.2895 -181.63 273.732 367.156 301.008 281.846 472.644 PRESSAVG: 89000 65.5144 43.6755 -9.03629 43.6755 123.932 -2.91236 -9.03629 -2.91236 -6.07132 GPRESSAVG: 89000 64.7082 43.774 -10.2537 41.6917 122.672 -1.76392 -7.8195 -3.09417 -5.56244 TIMING: 89000 CPU: 836.727, 0.00934508/step Wall: 836.727, 0.00934508/step, 0.0285544 hours remaining, 3858.812500 MB of memory in use. ENERGY: 89000 1851.6895 10495.4840 6920.3391 88.5193 -81329.8664 444.8029 0.0000 0.0000 24488.8208 -37040.2110 311.2071 -61529.0317 -36922.3206 311.2411 158.3569 196.3460 348352.7745 61.1251 60.6059 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 180.724 -180.918 318.862 -180.918 235.451 -181.668 318.862 -181.668 71.4299 GPRESSURE: 89500 127.197 -119.819 327.592 -221.735 209.436 -276.095 332.367 14.1819 198.528 PRESSAVG: 89500 27.0144 38.7068 -15.2018 38.7068 81.0783 -73.8048 -15.2018 -73.8048 12.2902 GPRESSAVG: 89500 26.9335 40.4359 -14.1809 38.7815 79.7875 -73.3913 -15.9273 -73.752 11.5117 TIMING: 89500 CPU: 841.414, 0.00937326/step Wall: 841.414, 0.00937326/step, 0.0273387 hours remaining, 3858.812500 MB of memory in use. ENERGY: 89500 1919.5434 10543.3764 6957.4134 84.1405 -81427.7279 602.1911 0.0000 0.0000 24482.8420 -36838.2211 311.1311 -61321.0631 -36569.6171 309.6667 162.5350 178.3869 349094.9504 40.1276 39.4109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 861.485 LDB: ============== END OF LOAD BALANCING =============== 861.485 LDB: =============== DONE WITH MIGRATION ================ 861.486 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 861.858 LDB: Largest compute 590 load 0.042195 is 12.8% of average load 0.329359 LDB: Average compute 0.011281 is 3.4% of average load 0.329359 LDB: TIME 861.862 LOAD: AVG 0.329359 MAX 0.362163 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 861.864 LOAD: AVG 0.329359 MAX 0.362163 PROXIES: TOTAL 1082 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 861.866 LOAD: AVG 0.329359 MAX 0.347258 PROXIES: TOTAL 1082 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 861.869 LDB: =============== DONE WITH MIGRATION ================ 861.871 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 90000 TO 310 KELVIN. PRESSURE: 90000 -152.025 -282.269 -328.157 -282.269 309.42 130.589 -328.157 130.589 554.355 GPRESSURE: 90000 -127.072 -181.428 -352.502 -159.206 262.986 172.096 -425.601 187.664 574.368 PRESSAVG: 90000 28.2259 30.6603 -39.0151 30.6603 127.692 -5.97501 -39.0151 -5.97501 0.477521 GPRESSAVG: 90000 28.5526 30.0193 -37.8927 31.341 129.159 -4.94782 -39.0316 -8.01396 -0.634807 TIMING: 90000 CPU: 846.065, 0.0093032/step Wall: 846.065, 0.0093032/step, 0.0258422 hours remaining, 3858.812500 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 1908.8450 10436.1282 6947.8687 89.7860 -81620.0739 660.9911 0.0000 0.0000 24525.7321 -37050.7228 311.6762 -61576.4549 -36882.7723 310.4759 237.2501 236.7603 349901.8875 52.1319 52.3589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 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 90500 TO 310 KELVIN. PRESSURE: 90500 -94.777 -35.9931 34.481 -35.9931 53.1293 8.06215 34.481 8.06215 -426.727 GPRESSURE: 90500 -188.428 -110.053 -0.359906 73.4704 25.477 -196.677 53.1715 -9.54219 -247.55 PRESSAVG: 90500 27.5136 71.7687 -31.683 71.7687 120.157 -34.2496 -31.683 -34.2496 0.800649 GPRESSAVG: 90500 28.3429 71.2336 -29.6957 73.0777 121.293 -35.2607 -33.6769 -35.3283 -0.750625 TIMING: 90500 CPU: 851.893, 0.0116564/step Wall: 851.893, 0.0116564/step, 0.0307599 hours remaining, 3858.812500 MB of memory in use. ENERGY: 90500 1903.5977 10547.2445 6992.9789 84.4268 -81527.0368 546.1999 0.0000 0.0000 24269.0455 -37183.5437 308.4142 -61452.5891 -37068.4225 310.3221 -156.1248 -136.8335 349950.5250 49.4903 49.6284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 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 91000 TO 310 KELVIN. PRESSURE: 91000 -386.457 -100.1 -218.434 -100.1 81.5628 74.4612 -218.434 74.4612 459.922 GPRESSURE: 91000 -336.474 -26.6426 -353.924 32.0027 184.116 96.4331 -241.694 -88.996 472.561 PRESSAVG: 91000 67.4193 24.8175 -11.972 24.8175 113.253 -40.8144 -11.972 -40.8144 7.36224 GPRESSAVG: 91000 66.6501 23.6886 -12.0259 23.3906 113.763 -42.0199 -9.62596 -41.0933 8.89182 TIMING: 91000 CPU: 856.6, 0.00941251/step Wall: 856.6, 0.00941251/step, 0.0235313 hours remaining, 3858.812500 MB of memory in use. ENERGY: 91000 1922.2435 10360.9842 6953.0819 96.1001 -81784.7290 885.7758 0.0000 0.0000 24619.8459 -36946.6975 312.8722 -61566.5435 -36628.2889 309.7436 51.6759 106.7343 350068.0975 62.6781 63.1015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 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 LDB: ============= START OF LOAD BALANCING ============== 877.641 LDB: ============== END OF LOAD BALANCING =============== 877.641 LDB: =============== DONE WITH MIGRATION ================ 877.642 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 878.017 LDB: Largest compute 1294 load 0.041120 is 12.5% of average load 0.328763 LDB: Average compute 0.011253 is 3.4% of average load 0.328763 LDB: TIME 878.02 LOAD: AVG 0.328763 MAX 0.358954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 878.022 LOAD: AVG 0.328763 MAX 0.358954 PROXIES: TOTAL 1082 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 878.026 LOAD: AVG 0.328763 MAX 0.345962 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 878.029 LDB: =============== DONE WITH MIGRATION ================ 878.03 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 18.7116 -603.555 -173.782 -603.555 169.053 38.312 -173.782 38.312 205.863 GPRESSURE: 91500 -76.2511 -249.544 -203.755 -556.905 185.971 59.8848 -52.4013 -127.359 406.322 PRESSAVG: 91500 -14.7728 -8.2967 -31.1107 -8.2967 51.0947 -39.8449 -31.1107 -39.8449 3.77022 GPRESSAVG: 91500 -15.1553 -9.05184 -32.1005 -8.74483 49.9088 -41.3157 -32.1106 -39.3262 4.21865 TIMING: 91500 CPU: 861.401, 0.00960201/step Wall: 861.401, 0.009602/step, 0.0226714 hours remaining, 3858.812500 MB of memory in use. ENERGY: 91500 1929.5510 10581.8228 6963.1785 88.2690 -81861.6102 706.8477 0.0000 0.0000 24392.5359 -37199.4053 309.9835 -61591.9412 -36968.7564 309.4643 131.2091 172.0142 349544.3986 13.3641 12.9907 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 -258.615 -86.3612 -28.5942 -86.3612 -303.786 15.9333 -28.5942 15.9333 -677.78 GPRESSURE: 92000 -239.978 -107.417 -129.233 -18.6395 -236.532 -108.662 -22.1868 -22.3284 -709.147 PRESSAVG: 92000 41.1182 -22.2943 35.1456 -22.2943 51.7809 -17.6331 35.1456 -17.6331 2.79768 GPRESSAVG: 92000 41.1898 -22.7061 35.6824 -21.5588 51.2737 -18.9618 34.1898 -17.0282 3.09814 TIMING: 92000 CPU: 866.059, 0.00931655/step Wall: 866.059, 0.00931655/step, 0.0207034 hours remaining, 3858.812500 MB of memory in use. ENERGY: 92000 1891.2678 10530.0539 6930.4363 86.0816 -81465.7090 613.5417 0.0000 0.0000 24559.2742 -36855.0535 312.1025 -61414.3277 -36606.3573 309.3902 -413.3935 -395.2189 350340.5101 31.8989 31.8539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 217.081 87.9542 366.076 87.9542 148.058 -48.3934 366.076 -48.3934 -387.076 GPRESSURE: 92500 187.072 32.4379 522.624 137.337 158.21 67.3952 381.679 -55.049 -357.602 PRESSAVG: 92500 220.94 8.07175 21.0065 8.07175 62.0815 -17.8464 21.0065 -17.8464 9.31775 GPRESSAVG: 92500 221.979 6.85489 21.2403 7.06999 61.8028 -17.5198 19.9684 -16.9456 8.44529 TIMING: 92500 CPU: 870.723, 0.00932726/step Wall: 870.723, 0.00932726/step, 0.0194318 hours remaining, 3858.812500 MB of memory in use. ENERGY: 92500 2021.7381 10506.4284 7047.1136 88.5783 -81747.7298 735.4261 0.0000 0.0000 24493.4921 -36854.9532 311.2665 -61348.4453 -36660.5906 310.8139 -7.3122 -4.1067 349870.6916 97.4465 97.4092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 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 LDB: ============= START OF LOAD BALANCING ============== 892.655 LDB: ============== END OF LOAD BALANCING =============== 892.655 LDB: =============== DONE WITH MIGRATION ================ 892.656 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 893.029 LDB: Largest compute 996 load 0.043745 is 13.3% of average load 0.329413 LDB: Average compute 0.011277 is 3.4% of average load 0.329413 LDB: TIME 893.032 LOAD: AVG 0.329413 MAX 0.356119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 893.034 LOAD: AVG 0.329413 MAX 0.356119 PROXIES: TOTAL 1085 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 893.037 LOAD: AVG 0.329413 MAX 0.347054 PROXIES: TOTAL 1084 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 893.04 LDB: =============== DONE WITH MIGRATION ================ 893.041 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 222.275 113.573 -333.399 113.573 -11.848 141.399 -333.399 141.399 567.863 GPRESSURE: 93000 150.065 26.6716 -513.789 -74.1031 -71.6097 55.4113 -226.884 -32.3713 740.136 PRESSAVG: 93000 44.0631 -35.302 39.4275 -35.302 69.9052 -43.6175 39.4275 -43.6175 8.23627 GPRESSAVG: 93000 43.3505 -32.9846 39.7943 -35.0396 68.9896 -42.501 39.423 -43.9627 7.45512 TIMING: 93000 CPU: 875.385, 0.0093248/step Wall: 875.385, 0.0093248/step, 0.0181316 hours remaining, 3858.812500 MB of memory in use. ENERGY: 93000 1911.9532 10461.9415 6938.8993 88.5285 -81171.6019 473.9297 0.0000 0.0000 24463.6632 -36832.6864 310.8874 -61296.3496 -36757.2971 312.3997 259.4299 272.8639 349971.5559 40.7348 39.9317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 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 93500 TO 310 KELVIN. PRESSURE: 93500 276.741 174.294 -1.13619 174.294 675.542 162.25 -1.13619 162.25 835.189 GPRESSURE: 93500 193.151 102.816 -86.9481 89.7775 763.94 1.3332 -77.6022 297.483 872.395 PRESSAVG: 93500 3.04346 -94.4481 0.231558 -94.4481 76.1257 -14.5058 0.231558 -14.5058 26.2653 GPRESSAVG: 93500 1.35008 -94.7612 0.0229037 -94.4961 76.8499 -13.3825 -3.08248 -14.3959 26.5406 TIMING: 93500 CPU: 880.037, 0.00930352/step Wall: 880.037, 0.00930352/step, 0.016798 hours remaining, 3858.812500 MB of memory in use. ENERGY: 93500 1869.5457 10506.5833 6922.4918 87.5118 -81300.6754 820.9669 0.0000 0.0000 24407.3854 -36686.1905 310.1722 -61093.5759 -36498.0062 311.1704 595.8241 609.8287 349503.0431 35.1448 34.9135 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 417.714 -324.786 -66.7692 -324.786 144.892 -201.008 -66.7692 -201.008 324.527 GPRESSURE: 94000 381.273 -254.495 -236.098 -348.832 254.951 -142.702 -72.3338 -267.055 260.402 PRESSAVG: 94000 80.7615 -38.1045 -43.6647 -38.1045 92.1724 19.6529 -43.6647 19.6529 10.312 GPRESSAVG: 94000 80.4106 -39.9415 -43.0987 -36.2236 93.0224 19.3828 -43.4689 21.5073 10.5264 TIMING: 94000 CPU: 884.717, 0.00936046/step Wall: 884.717, 0.00936046/step, 0.0156008 hours remaining, 3858.812500 MB of memory in use. ENERGY: 94000 1872.9006 10453.8250 6933.4578 98.1981 -81546.9919 672.6258 0.0000 0.0000 24390.1862 -37125.7984 309.9537 -61515.9847 -37067.5111 311.3820 295.7108 298.8753 349506.1859 61.0820 61.3198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 227.156 497.963 64.4053 497.963 -235.356 -50.2435 64.4053 -50.2435 146.376 GPRESSURE: 94500 296.519 468.892 -19.7079 259.278 -293.173 -110.313 -39.6196 -76.263 147.851 PRESSAVG: 94500 49.9499 -11.3795 -12.8159 -11.3795 21.225 -53.7434 -12.8159 -53.7434 19.0753 GPRESSAVG: 94500 49.439 -11.2855 -13.5577 -12.5361 20.7238 -50.9316 -14.6422 -55.3485 18.856 TIMING: 94500 CPU: 889.389, 0.00934325/step Wall: 889.389, 0.00934325/step, 0.0142744 hours remaining, 3858.812500 MB of memory in use. ENERGY: 94500 1906.9549 10439.9120 6915.0517 108.5237 -81729.8352 618.8336 0.0000 0.0000 24301.3314 -37439.2278 308.8245 -61740.5592 -37292.0822 309.3064 46.0586 50.3990 349311.9585 30.0834 29.6729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 907.622 LDB: ============== END OF LOAD BALANCING =============== 907.622 LDB: =============== DONE WITH MIGRATION ================ 907.623 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 907.997 LDB: Largest compute 590 load 0.042177 is 12.8% of average load 0.329673 LDB: Average compute 0.011279 is 3.4% of average load 0.329673 LDB: TIME 908.001 LOAD: AVG 0.329673 MAX 0.360865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 908.002 LOAD: AVG 0.329673 MAX 0.360865 PROXIES: TOTAL 1084 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 908.005 LOAD: AVG 0.329673 MAX 0.34758 PROXIES: TOTAL 1084 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 908.008 LDB: =============== DONE WITH MIGRATION ================ 908.009 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 145.734 -59.5507 74.1224 -59.5507 -383.821 76.5401 74.1224 76.5401 -562.88 GPRESSURE: 95000 86.6141 -47.3106 92.4458 -248.357 -226.048 -13.2566 -83.0759 169.468 -656.356 PRESSAVG: 95000 -60.7667 9.65113 -50.457 9.65113 64.6529 -58.6059 -50.457 -58.6059 -7.60132 GPRESSAVG: 95000 -61.7852 10.2318 -50.1223 9.21847 64.0743 -60.3997 -53.3319 -60.0053 -7.01025 TIMING: 95000 CPU: 894.044, 0.0093111/step Wall: 894.044, 0.0093111/step, 0.0129321 hours remaining, 3858.812500 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 1962.9832 10446.5895 6913.5365 82.2379 -81365.2650 573.2991 0.0000 0.0000 24449.5628 -36937.0560 310.7082 -61386.6188 -36705.5535 309.4250 -266.9889 -265.2634 349999.5249 -1.2384 -1.5737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 122.983 57.9923 -127.123 57.9923 119.392 -395.711 -127.123 -395.711 1367.62 GPRESSURE: 95500 191.758 120.715 36.3 264.986 118.622 -487.848 -239.582 -153.002 1315.8 PRESSAVG: 95500 35.2019 -57.3174 -17.432 -57.3174 32.8944 -4.76322 -17.432 -4.76322 -6.52731 GPRESSAVG: 95500 35.3871 -57.0653 -18.2312 -54.6986 32.6163 -2.85512 -17.4043 -4.8009 -4.93123 TIMING: 95500 CPU: 898.738, 0.00938826/step Wall: 898.738, 0.00938826/step, 0.0117353 hours remaining, 3858.812500 MB of memory in use. ENERGY: 95500 1863.1955 10439.4137 6985.3007 110.4059 -81475.7967 585.6798 0.0000 0.0000 24366.0388 -37125.7624 309.6468 -61491.8012 -36970.0335 311.0876 536.6643 542.0607 349542.4664 20.5230 21.0241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -38.8167 -276.246 172.439 -276.246 421.958 -298.171 172.439 -298.171 -44.2993 GPRESSURE: 96000 -133.16 -74.6021 367.247 -206.57 456.773 -205.46 8.07984 -265.37 49.9997 PRESSAVG: 96000 23.0253 -16.6574 -46.9186 -16.6574 32.4764 -37.2041 -46.9186 -37.2041 1.95436 GPRESSAVG: 96000 23.7624 -16.1785 -47.1069 -15.3484 32.8201 -36.0225 -45.224 -40.1643 1.88463 TIMING: 96000 CPU: 903.455, 0.00943267/step Wall: 903.455, 0.00943267/step, 0.0104807 hours remaining, 3858.812500 MB of memory in use. ENERGY: 96000 1839.4573 10463.3947 6972.9893 96.1102 -81392.1874 657.5698 0.0000 0.0000 24285.9690 -37076.6971 308.6293 -61362.6661 -36920.0117 310.2602 112.9474 124.5375 350239.5006 19.1520 19.4890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 922.605 LDB: ============== END OF LOAD BALANCING =============== 922.606 LDB: =============== DONE WITH MIGRATION ================ 922.606 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 922.976 LDB: Largest compute 1404 load 0.044347 is 13.5% of average load 0.329494 LDB: Average compute 0.011282 is 3.4% of average load 0.329494 LDB: TIME 922.978 LOAD: AVG 0.329494 MAX 0.35756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 922.981 LOAD: AVG 0.329494 MAX 0.35756 PROXIES: TOTAL 1084 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 922.982 LOAD: AVG 0.329494 MAX 0.347065 PROXIES: TOTAL 1084 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 922.985 LDB: =============== DONE WITH MIGRATION ================ 922.987 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 -43.9074 39.5897 4.7486 39.5897 -251.085 -122.012 4.7486 -122.012 -676.225 GPRESSURE: 96500 -90.157 -155.81 9.67054 18.2448 1.81277 -101.98 11.3498 0.640921 -856.45 PRESSAVG: 96500 32.875 30.2148 -13.343 30.2148 136.164 30.0507 -13.343 30.0507 9.69595 GPRESSAVG: 96500 32.5178 30.6128 -13.9463 30.388 135.853 27.4977 -12.5384 28.9864 9.47798 TIMING: 96500 CPU: 908.095, 0.00928028/step Wall: 908.095, 0.00928028/step, 0.00902249 hours remaining, 3858.812500 MB of memory in use. ENERGY: 96500 1938.6524 10272.1482 6930.1732 90.3964 -81459.1168 540.0057 0.0000 0.0000 24487.2200 -37200.5209 311.1868 -61687.7410 -37023.8333 310.3106 -323.7389 -314.9313 350985.1829 59.5782 59.2829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 202.736 -473.648 1.40011 -473.648 166.537 534.053 1.40011 534.053 -505.923 GPRESSURE: 97000 146.992 -339.094 21.9539 -343.138 340.075 499.917 146.659 139.763 -497.148 PRESSAVG: 97000 -55.9998 -44.0787 1.2124 -44.0787 107.726 55.2985 1.2124 55.2985 10.2245 GPRESSAVG: 97000 -58.0894 -43.7075 2.40478 -44.5604 106.923 53.3753 1.64691 54.9321 10.0564 TIMING: 97000 CPU: 912.775, 0.00936068/step Wall: 912.775, 0.00936068/step, 0.00780056 hours remaining, 3858.812500 MB of memory in use. ENERGY: 97000 1903.8280 10317.4260 6934.1487 86.0723 -81534.3897 669.5463 0.0000 0.0000 24286.0132 -37337.3552 308.6298 -61623.3684 -37188.8806 308.7521 -45.5499 -3.3601 350409.4646 20.6502 19.6301 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 -198.536 285.772 75.7367 285.772 -43.0557 -310.544 75.7367 -310.544 288.18 GPRESSURE: 97500 -7.24777 246.665 121.117 91.3954 -35.7087 -389.572 -162.615 -198.256 203.923 PRESSAVG: 97500 -13.4164 21.9413 -3.84986 21.9413 42.252 27.8904 -3.84986 27.8904 3.97198 GPRESSAVG: 97500 -11.586 22.3792 -4.88111 21.7466 41.2169 27.4511 -2.11857 32.0344 4.46248 TIMING: 97500 CPU: 917.419, 0.00928706/step Wall: 917.419, 0.00928706/step, 0.00644935 hours remaining, 3858.812500 MB of memory in use. ENERGY: 97500 1972.0998 10406.0976 6897.0081 77.9375 -81553.2648 516.8257 0.0000 0.0000 24469.6236 -37213.6724 310.9632 -61683.2961 -36941.2397 308.8347 15.5297 53.6554 350178.1935 10.9359 11.3644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 937.489 LDB: ============== END OF LOAD BALANCING =============== 937.49 LDB: =============== DONE WITH MIGRATION ================ 937.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 937.862 LDB: Largest compute 1184 load 0.041177 is 12.5% of average load 0.328895 LDB: Average compute 0.011224 is 3.4% of average load 0.328895 LDB: TIME 937.865 LOAD: AVG 0.328895 MAX 0.357816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 937.867 LOAD: AVG 0.328895 MAX 0.357816 PROXIES: TOTAL 1084 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 937.869 LOAD: AVG 0.328895 MAX 0.346715 PROXIES: TOTAL 1084 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 937.872 LDB: =============== DONE WITH MIGRATION ================ 937.873 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 -364.269 87.4185 228.915 87.4185 -219.252 -37.7695 228.915 -37.7695 -48.0766 GPRESSURE: 98000 -326.585 -65.4734 232.385 171.917 -138.809 -37.2519 235.556 -81.7299 -101.387 PRESSAVG: 98000 -57.3895 13.7276 15.8113 13.7276 -5.39289 7.89812 15.8113 7.89812 1.33594 GPRESSAVG: 98000 -55.7308 11.3914 15.6999 12.6415 -5.74357 9.6 14.0878 7.73739 0.606701 TIMING: 98000 CPU: 922.069, 0.00930088/step Wall: 922.069, 0.00930088/step, 0.00516715 hours remaining, 3858.812500 MB of memory in use. ENERGY: 98000 1946.0802 10513.5639 6895.0868 91.2514 -81397.5900 614.5540 0.0000 0.0000 24473.6234 -36863.4302 311.0140 -61337.0537 -36711.0678 310.8614 -210.5324 -188.9270 350883.9714 -20.4821 -20.2892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -305.191 69.3219 80.7557 69.3219 68.312 154.696 80.7557 154.696 191.77 GPRESSURE: 98500 -262.222 149.869 12.69 7.24259 82.6759 150.802 -129.243 173.335 207.623 PRESSAVG: 98500 70.1183 48.9024 -6.69636 48.9024 15.3186 12.3571 -6.69636 12.3571 11.9774 GPRESSAVG: 98500 71.1326 48.1093 -5.16216 48.6882 15.9874 10.662 -7.00547 15.0027 12.4469 TIMING: 98500 CPU: 926.689, 0.00924003/step Wall: 926.689, 0.00924003/step, 0.00385001 hours remaining, 3858.812500 MB of memory in use. ENERGY: 98500 1922.0715 10461.1647 6977.4476 86.0270 -81618.3760 644.3289 0.0000 0.0000 24284.4489 -37242.8874 308.6099 -61527.3363 -37188.6330 311.1913 -15.0363 9.3592 350041.7949 32.4714 33.1890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES 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 -21.5684 -176.856 -115.354 -176.856 -79.6148 -662.428 -115.354 -662.428 -262.703 GPRESSURE: 99000 -25.8991 -79.1351 4.01298 -168.546 10.5125 -498.033 -16.964 -480.509 -246.759 PRESSAVG: 99000 -20.6795 9.65912 -49.0076 9.65912 31.8244 -26.1542 -49.0076 -26.1542 -5.04894 GPRESSAVG: 99000 -19.6604 7.99782 -49.5985 9.37466 32.097 -25.5004 -49.8679 -25.9604 -5.6791 TIMING: 99000 CPU: 931.347, 0.00931511/step Wall: 931.347, 0.00931511/step, 0.00258753 hours remaining, 3858.812500 MB of memory in use. ENERGY: 99000 1863.0884 10525.7603 7001.1097 90.8470 -81590.4355 688.0373 0.0000 0.0000 24617.4196 -36804.1732 312.8414 -61421.5929 -36466.2270 308.8344 -121.2953 -87.3820 350383.9353 2.0320 2.2525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 952.343 LDB: ============== END OF LOAD BALANCING =============== 952.343 LDB: =============== DONE WITH MIGRATION ================ 952.344 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 952.716 LDB: Largest compute 149 load 0.043637 is 13.3% of average load 0.328616 LDB: Average compute 0.011225 is 3.4% of average load 0.328616 LDB: TIME 952.719 LOAD: AVG 0.328616 MAX 0.355602 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.81 MB LDB: TIME 952.721 LOAD: AVG 0.328616 MAX 0.355602 PROXIES: TOTAL 1084 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: TIME 952.725 LOAD: AVG 0.328616 MAX 0.34611 PROXIES: TOTAL 1084 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.81 MB LDB: ============== END OF LOAD BALANCING =============== 952.728 LDB: =============== DONE WITH MIGRATION ================ 952.729 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 -394.385 94.1785 -326.819 94.1785 -104.229 395.353 -326.819 395.353 -607.406 GPRESSURE: 99500 -181.095 -62.1824 -232.903 205.438 -204.598 390.241 -166.239 344.973 -599.04 PRESSAVG: 99500 4.85238 40.2736 28.8419 40.2736 -41.3827 -56.0116 28.8419 -56.0116 -22.3023 GPRESSAVG: 99500 5.21973 42.5039 30.8464 41.6216 -40.699 -58.1345 27.5043 -54.6387 -21.1575 TIMING: 99500 CPU: 935.991, 0.00928861/step Wall: 935.991, 0.00928861/step, 0.00129008 hours remaining, 3858.812500 MB of memory in use. ENERGY: 99500 1908.6392 10531.2274 6947.5896 88.8934 -81231.1801 438.0322 0.0000 0.0000 24411.3348 -36905.4634 310.2224 -61316.7982 -36716.3659 310.6223 -368.6733 -328.2444 350160.2551 -19.6109 -18.8789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 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 100000 TO 310 KELVIN. PRESSURE: 100000 184.544 9.06061 29.6876 9.06061 254.804 296.698 29.6876 296.698 84.552 GPRESSURE: 100000 330.38 90.5497 178.053 -22.871 186.101 283.418 -99.002 462.251 72.2026 PRESSAVG: 100000 57.8909 38.6228 2.45887 38.6228 111.417 32.3009 2.45887 32.3009 15.7482 GPRESSAVG: 100000 56.5423 38.4149 3.56878 38.1202 112.342 33.2077 1.03809 30.4941 15.2458 TIMING: 100000 CPU: 940.648, 0.00931309/step Wall: 940.648, 0.00931309/step, 0 hours remaining, 3858.812500 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 1936.5044 10421.1812 6950.9904 91.1782 -81680.8903 829.9516 0.0000 0.0000 24403.6874 -37047.3970 310.1252 -61451.0844 -36821.6529 310.3380 174.6333 196.2278 349590.8506 61.6855 61.3768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 959.030701 CPUTime: 959.030701 Memory: 3858.812500 MB End of program Application 6248201 resources: utime ~122382s, stime ~436s, Rss ~48072, inblocks ~112489, outblocks ~1041167