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 nid00244 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.082181 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil3.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil2.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 84.4745 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil3.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil3.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil3 Info: RESTART FILENAME equil3 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -0.000249076 -0.000162482 -0.000117772 Info: CELL FLUCTUATION IS ANISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 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 1395073501 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil2.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5077 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.08308 Info: TIME FOR READING PDB FILE: 0.120879 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 = 1.00517 g/cm^3 Info: ATOM DENSITY = 0.103141 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.42567 s, 3314.21 MB of memory in use Info: Startup phase 0 took 0.000369072 s, 3314.21 MB of memory in use Info: Startup phase 1 took 0.216721 s, 3323.71 MB of memory in use Info: Startup phase 2 took 0.000558138 s, 3323.71 MB of memory in use Info: Startup phase 3 took 0.000244856 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 -0.0442837 0.0268232 -0.03318 Info: LARGEST PATCH (22) HAS 478 ATOMS Info: Startup phase 4 took 0.027961 s, 3330.77 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 0.00749707 s, 3330.77 MB of memory in use Info: Startup phase 6 took 0.00599194 s, 3330.77 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011467 s, 3330.77 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 0.00708723 s, 3330.77 MB of memory in use Info: Startup phase 9 took 0.000267982 s, 3330.77 MB of memory in use Info: Startup phase 10 took 8.4877e-05 s, 3330.77 MB of memory in use Info: Finished startup at 1.70392 s, 3330.77 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 113.125 -200.22 22.1488 -200.22 196.694 119.916 22.1488 119.916 -545.986 GPRESSURE: 0 170.382 -216.639 22.197 -196.844 258.766 127.942 -155.923 160.697 -636.074 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1944.5299 10419.4811 6838.6208 93.0642 -81278.9732 535.7584 0.0000 0.0000 24379.4880 -37068.0309 309.8177 -61447.5189 -36888.7025 309.8177 -78.7225 -68.9752 351459.6467 -78.7225 -68.9752 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.83445 LDB: ============== END OF LOAD BALANCING =============== 1.83482 LDB: =============== DONE WITH MIGRATION ================ 1.83638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.29065 LDB: Largest compute 674 load 0.107873 is 41.3% of average load 0.261324 LDB: Average compute 0.010797 is 4.1% of average load 0.261324 LDB: Partitioning computes with target load 0.026132 LDB: Partitioning compute 96 with load 0.063815 by 3 LDB: Partitioning compute 432 with load 0.086144 by 4 LDB: Partitioning compute 436 with load 0.029249 by 2 LDB: Partitioning compute 446 with load 0.035206 by 2 LDB: Partitioning compute 152 with load 0.067574 by 3 LDB: Partitioning compute 1664 with load 0.088359 by 4 LDB: Partitioning compute 1668 with load 0.026848 by 2 LDB: Partitioning compute 1678 with load 0.029153 by 2 LDB: Partitioning compute 102 with load 0.054441 by 3 LDB: Partitioning compute 564 with load 0.090741 by 4 LDB: Partitioning compute 578 with load 0.031537 by 2 LDB: Partitioning compute 139 with load 0.060375 by 3 LDB: Partitioning compute 1378 with load 0.090143 by 4 LDB: Partitioning compute 1382 with load 0.028457 by 2 LDB: Partitioning compute 1392 with load 0.029504 by 2 LDB: Partitioning compute 159 with load 0.057416 by 3 LDB: Partitioning compute 1818 with load 0.088691 by 4 LDB: Partitioning compute 1832 with load 0.028557 by 2 LDB: Partitioning compute 165 with load 0.059407 by 3 LDB: Partitioning compute 1950 with load 0.084034 by 4 LDB: Partitioning compute 1954 with load 0.027978 by 2 LDB: Partitioning compute 103 with load 0.056674 by 3 LDB: Partitioning compute 586 with load 0.078748 by 4 LDB: Partitioning compute 600 with load 0.028594 by 2 LDB: Partitioning compute 117 with load 0.056528 by 3 LDB: Partitioning compute 894 with load 0.085123 by 4 LDB: Partitioning compute 110 with load 0.068826 by 3 LDB: Partitioning compute 740 with load 0.094757 by 4 LDB: Partitioning compute 754 with load 0.028093 by 2 LDB: Partitioning compute 167 with load 0.063991 by 3 LDB: Partitioning compute 1994 with load 0.083553 by 4 LDB: Partitioning compute 2008 with load 0.026289 by 2 LDB: Partitioning compute 90 with load 0.056502 by 3 LDB: Partitioning compute 300 with load 0.078138 by 3 LDB: Partitioning compute 314 with load 0.026713 by 2 LDB: Partitioning compute 131 with load 0.065443 by 3 LDB: Partitioning compute 1202 with load 0.092484 by 4 LDB: Partitioning compute 1206 with load 0.029492 by 2 LDB: Partitioning compute 1216 with load 0.030870 by 2 LDB: Partitioning compute 128 with load 0.058830 by 3 LDB: Partitioning compute 1136 with load 0.086503 by 4 LDB: Partitioning compute 1150 with load 0.030064 by 2 LDB: Partitioning compute 125 with load 0.055398 by 3 LDB: Partitioning compute 1070 with load 0.084859 by 4 LDB: Partitioning compute 1084 with load 0.026691 by 2 LDB: Partitioning compute 136 with load 0.067795 by 3 LDB: Partitioning compute 1312 with load 0.091340 by 4 LDB: Partitioning compute 1316 with load 0.026645 by 2 LDB: Partitioning compute 1326 with load 0.027607 by 2 LDB: Partitioning compute 150 with load 0.049011 by 2 LDB: Partitioning compute 1620 with load 0.078725 by 4 LDB: Partitioning compute 157 with load 0.056531 by 3 LDB: Partitioning compute 1774 with load 0.080117 by 4 LDB: Partitioning compute 118 with load 0.065005 by 3 LDB: Partitioning compute 916 with load 0.092505 by 4 LDB: Partitioning compute 920 with load 0.027152 by 2 LDB: Partitioning compute 930 with load 0.026756 by 2 LDB: Partitioning compute 101 with load 0.060924 by 3 LDB: Partitioning compute 542 with load 0.088258 by 4 LDB: Partitioning compute 546 with load 0.027117 by 2 LDB: Partitioning compute 556 with load 0.033104 by 2 LDB: Partitioning compute 107 with load 0.070649 by 3 LDB: Partitioning compute 674 with load 0.107873 by 5 LDB: Partitioning compute 678 with load 0.033123 by 2 LDB: Partitioning compute 688 with load 0.027649 by 2 LDB: Partitioning compute 122 with load 0.066255 by 3 LDB: Partitioning compute 1004 with load 0.103000 by 4 LDB: Partitioning compute 1008 with load 0.033114 by 2 LDB: Partitioning compute 1018 with load 0.029572 by 2 LDB: Partitioning compute 155 with load 0.057199 by 3 LDB: Partitioning compute 1730 with load 0.081035 by 4 LDB: Partitioning compute 143 with load 0.060085 by 3 LDB: Partitioning compute 1466 with load 0.082967 by 4 LDB: Partitioning compute 1470 with load 0.027083 by 2 LDB: Partitioning compute 1480 with load 0.031055 by 2 LDB: Partitioning compute 87 with load 0.054347 by 3 LDB: Partitioning compute 234 with load 0.080827 by 4 LDB: Partitioning compute 248 with load 0.028929 by 2 LDB: Partitioning compute 164 with load 0.060631 by 3 LDB: Partitioning compute 1928 with load 0.087704 by 4 LDB: Partitioning compute 1942 with load 0.027085 by 2 LDB: Partitioning compute 114 with load 0.061618 by 3 LDB: Partitioning compute 828 with load 0.080475 by 4 LDB: Partitioning compute 88 with load 0.060803 by 3 LDB: Partitioning compute 256 with load 0.092734 by 4 LDB: Partitioning compute 260 with load 0.028618 by 2 LDB: Partitioning compute 270 with load 0.031454 by 2 LDB: Partitioning compute 91 with load 0.062819 by 3 LDB: Partitioning compute 322 with load 0.094646 by 4 LDB: Partitioning compute 326 with load 0.026561 by 2 LDB: Partitioning compute 336 with load 0.032033 by 2 LDB: Partitioning compute 109 with load 0.053632 by 3 LDB: Partitioning compute 718 with load 0.089047 by 4 LDB: Partitioning compute 112 with load 0.060912 by 3 LDB: Partitioning compute 784 with load 0.088933 by 4 LDB: Partitioning compute 130 with load 0.064955 by 3 LDB: Partitioning compute 1180 with load 0.094345 by 4 LDB: Partitioning compute 1194 with load 0.029932 by 2 LDB: Partitioning compute 146 with load 0.059941 by 3 LDB: Partitioning compute 1532 with load 0.078718 by 4 LDB: Partitioning compute 1546 with load 0.031168 by 2 LDB: Partitioning compute 151 with load 0.055384 by 3 LDB: Partitioning compute 1642 with load 0.084446 by 4 LDB: Partitioning compute 1656 with load 0.026363 by 2 LDB: Partitioning compute 148 with load 0.052927 by 3 LDB: Partitioning compute 1576 with load 0.081951 by 4 LDB: Partitioning compute 95 with load 0.059021 by 3 LDB: Partitioning compute 410 with load 0.096304 by 4 LDB: Partitioning compute 424 with load 0.030769 by 2 LDB: Partitioning compute 138 with load 0.065578 by 3 LDB: Partitioning compute 1356 with load 0.098747 by 4 LDB: Partitioning compute 1370 with load 0.033254 by 2 LDB: Partitioning compute 116 with load 0.051867 by 2 LDB: Partitioning compute 872 with load 0.089451 by 4 LDB: Partitioning compute 120 with load 0.062807 by 3 LDB: Partitioning compute 960 with load 0.100812 by 4 LDB: Partitioning compute 964 with load 0.031573 by 2 LDB: Partitioning compute 974 with load 0.029106 by 2 LDB: Partitioning compute 137 with load 0.060485 by 3 LDB: Partitioning compute 1334 with load 0.090909 by 4 LDB: Partitioning compute 1338 with load 0.026922 by 2 LDB: Partitioning compute 1348 with load 0.027272 by 2 LDB: Partitioning compute 104 with load 0.056669 by 3 LDB: Partitioning compute 608 with load 0.089713 by 4 LDB: Partitioning compute 622 with load 0.030530 by 2 LDB: Partitioning compute 158 with load 0.059124 by 3 LDB: Partitioning compute 1796 with load 0.086597 by 4 LDB: Partitioning compute 1810 with load 0.026419 by 2 LDB: Partitioning compute 160 with load 0.062136 by 3 LDB: Partitioning compute 1840 with load 0.091437 by 4 LDB: Partitioning compute 1844 with load 0.027881 by 2 LDB: Partitioning compute 123 with load 0.066534 by 3 LDB: Partitioning compute 1026 with load 0.089417 by 4 LDB: Partitioning compute 166 with load 0.050858 by 2 LDB: Partitioning compute 1972 with load 0.082239 by 4 LDB: Partitioning compute 144 with load 0.059772 by 3 LDB: Partitioning compute 1488 with load 0.098887 by 4 LDB: Partitioning compute 1492 with load 0.029398 by 2 LDB: Partitioning compute 1502 with load 0.029836 by 2 LDB: Partitioning compute 126 with load 0.062311 by 3 LDB: Partitioning compute 1092 with load 0.080410 by 4 LDB: Partitioning compute 1096 with load 0.028794 by 2 LDB: Partitioning compute 1106 with load 0.027746 by 2 LDB: Partitioning compute 89 with load 0.056483 by 3 LDB: Partitioning compute 278 with load 0.082317 by 4 LDB: Partitioning compute 292 with load 0.028021 by 2 LDB: Partitioning compute 98 with load 0.057479 by 3 LDB: Partitioning compute 476 with load 0.078098 by 3 LDB: Partitioning compute 490 with load 0.031124 by 2 LDB: Partitioning compute 145 with load 0.063837 by 3 LDB: Partitioning compute 1510 with load 0.099761 by 4 LDB: Partitioning compute 1514 with load 0.033102 by 2 LDB: Partitioning compute 1524 with load 0.029588 by 2 LDB: Partitioning compute 99 with load 0.052488 by 3 LDB: Partitioning compute 498 with load 0.079606 by 4 LDB: Partitioning compute 512 with load 0.028177 by 2 LDB: Partitioning compute 111 with load 0.063543 by 3 LDB: Partitioning compute 762 with load 0.081898 by 4 LDB: Partitioning compute 766 with load 0.027046 by 2 LDB: Partitioning compute 84 with load 0.056245 by 3 LDB: Partitioning compute 168 with load 0.097567 by 4 LDB: Partitioning compute 172 with load 0.028400 by 2 LDB: Partitioning compute 182 with load 0.032868 by 2 LDB: Partitioning compute 127 with load 0.053575 by 3 LDB: Partitioning compute 1114 with load 0.080512 by 4 LDB: Partitioning compute 1128 with load 0.026452 by 2 LDB: Partitioning compute 105 with load 0.055712 by 3 LDB: Partitioning compute 630 with load 0.099036 by 4 LDB: Partitioning compute 634 with load 0.027023 by 2 LDB: Partitioning compute 124 with load 0.066063 by 3 LDB: Partitioning compute 1048 with load 0.098527 by 4 LDB: Partitioning compute 1052 with load 0.031801 by 2 LDB: Partitioning compute 1062 with load 0.029913 by 2 LDB: Partitioning compute 147 with load 0.059565 by 3 LDB: Partitioning compute 1554 with load 0.085396 by 4 LDB: Partitioning compute 1558 with load 0.028345 by 2 LDB: Partitioning compute 1568 with load 0.027169 by 2 LDB: Partitioning compute 132 with load 0.059147 by 3 LDB: Partitioning compute 1224 with load 0.097412 by 4 LDB: Partitioning compute 1228 with load 0.031332 by 2 LDB: Partitioning compute 1238 with load 0.031276 by 2 LDB: Partitioning compute 97 with load 0.053588 by 3 LDB: Partitioning compute 454 with load 0.081592 by 4 LDB: Partitioning compute 468 with load 0.030431 by 2 LDB: Partitioning compute 153 with load 0.055136 by 3 LDB: Partitioning compute 1686 with load 0.084269 by 4 LDB: Partitioning compute 1690 with load 0.026869 by 2 LDB: Partitioning compute 1700 with load 0.028349 by 2 LDB: Partitioning compute 162 with load 0.059655 by 3 LDB: Partitioning compute 1884 with load 0.081974 by 4 LDB: Partitioning compute 141 with load 0.065933 by 3 LDB: Partitioning compute 1422 with load 0.104755 by 5 LDB: Partitioning compute 1426 with load 0.029252 by 2 LDB: Partitioning compute 1436 with load 0.033185 by 2 LDB: Partitioning compute 163 with load 0.052373 by 3 LDB: Partitioning compute 1906 with load 0.078900 by 4 LDB: Partitioning compute 1910 with load 0.027967 by 2 LDB: Partitioning compute 1920 with load 0.026391 by 2 LDB: Partitioning compute 134 with load 0.057448 by 3 LDB: Partitioning compute 1268 with load 0.079294 by 4 LDB: Partitioning compute 1282 with load 0.029041 by 2 LDB: Partitioning compute 113 with load 0.060907 by 3 LDB: Partitioning compute 806 with load 0.096338 by 4 LDB: Partitioning compute 810 with load 0.028365 by 2 LDB: Partitioning compute 820 with load 0.028932 by 2 LDB: Partitioning compute 92 with load 0.058718 by 3 LDB: Partitioning compute 344 with load 0.091258 by 4 LDB: Partitioning compute 358 with load 0.029915 by 2 LDB: Partitioning compute 106 with load 0.070401 by 3 LDB: Partitioning compute 652 with load 0.097220 by 4 LDB: Partitioning compute 140 with load 0.054158 by 3 LDB: Partitioning compute 1400 with load 0.084465 by 4 LDB: Partitioning compute 1414 with load 0.028968 by 2 LDB: Partitioning compute 115 with load 0.054358 by 3 LDB: Partitioning compute 850 with load 0.076826 by 3 LDB: Partitioning compute 864 with load 0.028326 by 2 LDB: Partitioning compute 85 with load 0.065879 by 3 LDB: Partitioning compute 190 with load 0.094655 by 4 LDB: Partitioning compute 194 with load 0.029538 by 2 LDB: Partitioning compute 204 with load 0.036421 by 2 LDB: Partitioning compute 161 with load 0.061556 by 3 LDB: Partitioning compute 1862 with load 0.092363 by 4 LDB: Partitioning compute 1866 with load 0.026341 by 2 LDB: Partitioning compute 1876 with load 0.026663 by 2 LDB: Partitioning compute 119 with load 0.058314 by 3 LDB: Partitioning compute 938 with load 0.084588 by 4 LDB: Partitioning compute 133 with load 0.068180 by 3 LDB: Partitioning compute 1246 with load 0.099971 by 4 LDB: Partitioning compute 1250 with load 0.028817 by 2 LDB: Partitioning compute 1260 with load 0.033299 by 2 LDB: Partitioning compute 154 with load 0.060449 by 3 LDB: Partitioning compute 1708 with load 0.086716 by 4 LDB: Partitioning compute 1712 with load 0.028914 by 2 LDB: Partitioning compute 1722 with load 0.028111 by 2 LDB: Partitioning compute 135 with load 0.051611 by 2 LDB: Partitioning compute 1290 with load 0.086081 by 4 LDB: Partitioning compute 1304 with load 0.028194 by 2 LDB: Partitioning compute 94 with load 0.056515 by 3 LDB: Partitioning compute 388 with load 0.083113 by 4 LDB: Partitioning compute 86 with load 0.058517 by 3 LDB: Partitioning compute 212 with load 0.086059 by 4 LDB: Partitioning compute 226 with load 0.035072 by 2 LDB: Partitioning compute 149 with load 0.065468 by 3 LDB: Partitioning compute 1598 with load 0.088082 by 4 LDB: Partitioning compute 1602 with load 0.028793 by 2 LDB: Partitioning compute 1612 with load 0.028206 by 2 LDB: Partitioning compute 156 with load 0.057130 by 3 LDB: Partitioning compute 1752 with load 0.079916 by 4 LDB: Partitioning compute 1766 with load 0.026808 by 2 LDB: Partitioning compute 108 with load 0.064636 by 3 LDB: Partitioning compute 696 with load 0.099005 by 4 LDB: Partitioning compute 93 with load 0.058688 by 3 LDB: Partitioning compute 366 with load 0.093452 by 4 LDB: Partitioning compute 370 with load 0.029356 by 2 LDB: Partitioning compute 380 with load 0.029876 by 2 LDB: Partitioning compute 100 with load 0.061764 by 3 LDB: Partitioning compute 520 with load 0.091945 by 4 LDB: Partitioning compute 534 with load 0.028217 by 2 LDB: Partitioning compute 142 with load 0.062769 by 3 LDB: Partitioning compute 1444 with load 0.087909 by 4 LDB: Partitioning compute 1448 with load 0.027178 by 2 LDB: Partitioning compute 1458 with load 0.027330 by 2 LDB: Partitioning compute 121 with load 0.063042 by 3 LDB: Partitioning compute 982 with load 0.098483 by 4 LDB: Partitioning compute 986 with load 0.030895 by 2 LDB: Partitioning compute 996 with load 0.028886 by 2 LDB: Partitioning compute 129 with load 0.062473 by 3 LDB: Partitioning compute 1158 with load 0.105991 by 5 LDB: Partitioning compute 1162 with load 0.029456 by 2 LDB: Partitioning compute 1172 with load 0.030070 by 2 LDB: Increased migratable compute count from 2352 to 2870 LDB: Largest unpartitionable compute is 0.015477 LDB: ============== END OF LOAD BALANCING =============== 2.29534 LDB: =============== DONE WITH MIGRATION ================ 2.30157 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0141545 s/step 0.0819126 days/ns 3330.77 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.41571 LDB: ============== END OF LOAD BALANCING =============== 2.41585 LDB: =============== DONE WITH MIGRATION ================ 2.41685 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.86923 LDB: Largest compute 3081 load 0.027299 is 10.5% of average load 0.259757 LDB: Average compute 0.008808 is 3.4% of average load 0.259757 LDB: TIME 2.87216 LOAD: AVG 0.259757 MAX 0.447943 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3330.77 MB LDB: TIME 2.88147 LOAD: AVG 0.259757 MAX 0.309813 PROXIES: TOTAL 1018 MAXPE 18 MAXPATCH 15 TorusLB MEM: 3330.77 MB LDB: ============== END OF LOAD BALANCING =============== 2.88887 LDB: =============== DONE WITH MIGRATION ================ 2.89372 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0140134 s/step 0.0810961 days/ns 3342.77 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.3083 LDB: Largest compute 476 load 0.039540 is 11.9% of average load 0.332486 LDB: Average compute 0.011476 is 3.5% of average load 0.332486 LDB: TIME 3.31054 LOAD: AVG 0.332486 MAX 0.40612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3360.77 MB LDB: TIME 3.3125 LOAD: AVG 0.332486 MAX 0.40612 PROXIES: TOTAL 1018 MAXPE 18 MAXPATCH 15 RefineTorusLB MEM: 3360.77 MB LDB: TIME 3.35284 LOAD: AVG 0.332486 MAX 0.350624 PROXIES: TOTAL 1145 MAXPE 22 MAXPATCH 18 RefineTorusLB MEM: 3360.77 MB LDB: ============== END OF LOAD BALANCING =============== 3.35731 LDB: =============== DONE WITH MIGRATION ================ 3.36091 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0104948 s/step 0.0607339 days/ns 3372.77 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.7862 LDB: Largest compute 1040 load 0.039657 is 11.8% of average load 0.336766 LDB: Average compute 0.011521 is 3.4% of average load 0.336766 LDB: TIME 3.78922 LOAD: AVG 0.336766 MAX 0.398859 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3384.77 MB LDB: TIME 3.79061 LOAD: AVG 0.336766 MAX 0.398859 PROXIES: TOTAL 1145 MAXPE 22 MAXPATCH 18 RefineTorusLB MEM: 3384.77 MB LDB: TIME 3.80475 LOAD: AVG 0.336766 MAX 0.355134 PROXIES: TOTAL 1141 MAXPE 22 MAXPATCH 16 RefineTorusLB MEM: 3384.77 MB LDB: ============== END OF LOAD BALANCING =============== 3.80762 LDB: =============== DONE WITH MIGRATION ================ 3.80998 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0104658 s/step 0.0605657 days/ns 3384.77 MB memory Info: Benchmark time: 128 CPUs 0.0100118 s/step 0.0579389 days/ns 3384.77 MB memory Info: Benchmark time: 128 CPUs 0.00954328 s/step 0.0552273 days/ns 3384.77 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.005 seconds, 3534.766 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3534.766 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 319.978 -236.466 242.518 -236.466 355.834 -6.70221 242.518 -6.70221 75.3432 GPRESSURE: 500 152.359 -185.036 150.817 -132.559 516.098 48.6101 218.493 28.8539 109.343 PRESSAVG: 500 7.91821 12.7039 -14.5749 12.7039 -10.1029 36.14 -14.5749 36.14 -0.0182301 GPRESSAVG: 500 7.46743 11.793 -14.9826 13.6122 -9.98431 35.8296 -15.4516 38.948 0.890378 TIMING: 500 CPU: 5.41992, 0.010739/step Wall: 5.41992, 0.010739/step, 0.296814 hours remaining, 3534.765625 MB of memory in use. ENERGY: 500 1865.0940 10337.3665 6863.3776 81.5520 -81410.2808 697.1466 0.0000 0.0000 24345.5779 -37220.1661 309.3868 -61565.7441 -37112.1437 310.4737 250.3849 259.2668 348850.5659 -0.7343 -0.5422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 615.047 127.726 226.042 127.726 570.587 -11.4943 226.042 -11.4943 731.727 GPRESSURE: 1000 622.131 101.859 269.258 106.916 682.575 -19.2717 105.818 -142.379 715.096 PRESSAVG: 1000 15.0716 -19.0867 -27.14 -19.0867 8.98743 50.6904 -27.14 50.6904 -4.13696 GPRESSAVG: 1000 14.7595 -18.5166 -28.794 -18.8536 8.84027 51.8397 -28.3406 50.6254 -3.32652 TIMING: 1000 CPU: 10.23, 0.00962011/step Wall: 10.23, 0.00962011/step, 0.264553 hours remaining, 3570.765625 MB of memory in use. ENERGY: 1000 1851.8523 10449.1702 6831.5125 99.2600 -81682.4940 854.3026 0.0000 0.0000 24432.3763 -37164.0200 310.4898 -61596.3964 -37016.6379 309.5680 639.1201 673.2673 349124.3460 6.6407 6.7577 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, 3570.766 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, 3570.766 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 0.423 seconds, 3582.766 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3582.766 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -68.0571 -185.651 -232.799 -185.651 -282.286 190.679 -232.799 190.679 195.614 GPRESSURE: 1500 70.8653 -319.389 60.3195 -205.865 -186.792 -81.6023 -342.743 101.539 88.05 PRESSAVG: 1500 15.7213 -32.1765 -50.8427 -32.1765 11.0101 0.478769 -50.8427 0.478769 -6.33515 GPRESSAVG: 1500 16.5103 -32.0038 -50.4272 -31.3166 10.2907 1.05766 -48.6354 -0.513764 -7.78571 TIMING: 1500 CPU: 15.4675, 0.0104751/step Wall: 15.4675, 0.0104751/step, 0.28661 hours remaining, 3582.765625 MB of memory in use. ENERGY: 1500 1893.0462 10536.0987 6862.0066 96.9011 -81262.0325 535.5574 0.0000 0.0000 24473.4985 -36864.9240 311.0124 -61338.4225 -36640.4932 310.1787 -51.5765 -9.2922 351328.4973 6.7988 6.3384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 19.2533 LDB: ============== END OF LOAD BALANCING =============== 19.2538 LDB: =============== DONE WITH MIGRATION ================ 19.2557 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19.6408 LDB: Largest compute 402 load 0.040806 is 12.3% of average load 0.332863 LDB: Average compute 0.011207 is 3.4% of average load 0.332863 LDB: TIME 19.6438 LOAD: AVG 0.332863 MAX 0.365404 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3582.77 MB LDB: TIME 19.6452 LOAD: AVG 0.332863 MAX 0.365404 PROXIES: TOTAL 1141 MAXPE 22 MAXPATCH 16 RefineTorusLB MEM: 3582.77 MB LDB: TIME 19.6509 LOAD: AVG 0.332863 MAX 0.350915 PROXIES: TOTAL 1147 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3582.77 MB LDB: ============== END OF LOAD BALANCING =============== 19.653 LDB: =============== DONE WITH MIGRATION ================ 19.6584 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3612.766 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.004 seconds, 3612.766 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -386.128 -279.743 277.667 -279.743 -346.207 94.1997 277.667 94.1997 17.1778 GPRESSURE: 2000 -504.941 -372.994 0.344267 -305.674 -392.889 187.668 221.378 -77.2325 136.543 PRESSAVG: 2000 2.58203 -30.0582 -17.2569 -30.0582 -2.92995 24.3839 -17.2569 24.3839 -6.30085 GPRESSAVG: 2000 4.05067 -30.0554 -18.276 -29.9211 -4.31557 23.6803 -17.5339 24.0587 -5.04758 TIMING: 2000 CPU: 20.2685, 0.00960201/step Wall: 20.2685, 0.00960201/step, 0.261388 hours remaining, 3612.765625 MB of memory in use. ENERGY: 2000 1920.2237 10491.3018 6952.0795 93.1869 -81326.8795 390.1120 0.0000 0.0000 24494.7960 -36985.1796 311.2831 -61479.9756 -36823.9810 310.8666 -238.3857 -253.7624 349642.3160 -2.2163 -1.7708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -585.878 35.8905 -517.012 35.8905 -189.557 22.5869 -517.012 22.5869 201.744 GPRESSURE: 2500 -415.493 105.141 -557.41 6.41352 -339.408 -216.503 -464.009 146.488 172.127 PRESSAVG: 2500 -9.05507 -36.8938 -51.3169 -36.8938 6.88542 -33.3368 -51.3169 -33.3368 -6.23413 GPRESSAVG: 2500 -9.03602 -36.6732 -51.544 -36.3037 6.30143 -34.0193 -50.6609 -32.2999 -5.79937 TIMING: 2500 CPU: 25.0386, 0.00954022/step Wall: 25.0386, 0.00954022/step, 0.258381 hours remaining, 3630.765625 MB of memory in use. ENERGY: 2500 1935.0790 10397.8513 6851.5933 102.1478 -81443.7020 564.7586 0.0000 0.0000 24268.2003 -37324.0716 308.4034 -61592.2719 -37282.0815 311.2155 -191.2304 -194.2579 348865.0663 -2.8013 -2.8447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 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 0.011 seconds, 3630.766 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, 3630.766 MB of memory in use WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.005 seconds, 3630.766 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 -564.457 237.158 -119.367 237.158 -712.887 -31.84 -119.367 -31.84 -502.893 GPRESSURE: 3000 -551.91 132.364 -244.382 101.955 -765.8 62.857 -151.921 -194.521 -432.374 PRESSAVG: 3000 5.68703 -35.7701 -17.0689 -35.7701 11.4299 -62.6461 -17.0689 -62.6461 9.91604 GPRESSAVG: 3000 4.47404 -35.8747 -17.1846 -35.0304 11.9131 -62.8029 -15.43 -60.8425 8.82995 TIMING: 3000 CPU: 29.8541, 0.00963095/step Wall: 29.8541, 0.00963094/step, 0.2595 hours remaining, 3630.765625 MB of memory in use. ENERGY: 3000 1894.8621 10410.8947 6855.0122 91.8506 -81582.4722 535.0972 0.0000 0.0000 24246.2840 -37548.4715 308.1249 -61794.7555 -37496.2129 309.1494 -593.4123 -583.3616 350176.0359 9.0110 8.4057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 34.5926 LDB: ============== END OF LOAD BALANCING =============== 34.5927 LDB: =============== DONE WITH MIGRATION ================ 34.5937 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34.9756 LDB: Largest compute 150 load 0.043946 is 13.2% of average load 0.331870 LDB: Average compute 0.011232 is 3.4% of average load 0.331870 LDB: TIME 34.978 LOAD: AVG 0.33187 MAX 0.37254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3630.77 MB LDB: TIME 34.9806 LOAD: AVG 0.33187 MAX 0.37254 PROXIES: TOTAL 1147 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3630.77 MB LDB: TIME 34.9871 LOAD: AVG 0.33187 MAX 0.349965 PROXIES: TOTAL 1142 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3630.77 MB LDB: ============== END OF LOAD BALANCING =============== 34.9894 LDB: =============== DONE WITH MIGRATION ================ 34.9922 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 0.005 seconds, 3642.766 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 -294.194 204.64 -303.724 204.64 -170.02 -192.207 -303.724 -192.207 678.372 GPRESSURE: 3500 -165.747 144.477 -336.202 140.75 -162.503 -137.564 -285.482 -184.354 576.36 PRESSAVG: 3500 1.49051 4.71771 -24.886 4.71771 2.69777 -43.4237 -24.886 -43.4237 12.6871 GPRESSAVG: 3500 1.13903 5.20461 -27.2841 3.91415 3.83106 -43.2006 -24.6422 -44.3398 10.9709 TIMING: 3500 CPU: 34.6679, 0.00962752/step Wall: 34.6679, 0.00962752/step, 0.258071 hours remaining, 3642.765625 MB of memory in use. ENERGY: 3500 1872.8706 10382.2822 6877.3775 92.3732 -81822.4328 951.1752 0.0000 0.0000 24348.8147 -37297.5393 309.4279 -61646.3540 -37058.0873 308.9236 71.3860 82.7034 349580.7358 5.6251 5.3137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.005 seconds, 3648.766 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 -178.624 -84.9217 -68.365 -84.9217 208.064 -97.5504 -68.365 -97.5504 249.753 GPRESSURE: 4000 -99.5164 -116.879 -175.873 -70.7318 303.568 10.8963 -19.9881 -151.701 220.142 PRESSAVG: 4000 0.214 -40.9 0.946062 -40.9 -3.78137 -39.488 0.946062 -39.488 1.24895 GPRESSAVG: 4000 0.119351 -41.7333 -0.229104 -41.6962 -2.45502 -40.293 -1.42078 -39.6068 0.78044 TIMING: 4000 CPU: 39.4406, 0.0095454/step Wall: 39.4406, 0.00954541/step, 0.254544 hours remaining, 3648.765625 MB of memory in use. ENERGY: 4000 1923.6708 10434.1183 6911.7607 83.9950 -81792.3692 617.2961 0.0000 0.0000 24477.8839 -37343.6443 311.0681 -61821.5282 -37105.9499 308.8525 93.0641 141.3977 349226.2605 -0.7728 -0.5184 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 0.005 seconds, 3654.766 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 -828.062 172.552 221.861 172.552 -303.327 46.5601 221.861 46.5601 217.281 GPRESSURE: 4500 -749.495 179.003 262.989 144.726 -229.68 59.4822 82.6255 155.061 222.8 PRESSAVG: 4500 9.43874 -94.485 2.36853 -94.485 -5.60102 -27.3413 2.36853 -27.3413 -5.33466 GPRESSAVG: 4500 9.67248 -94.807 1.25476 -94.6486 -5.59075 -27.2584 -0.824604 -25.9759 -5.17442 TIMING: 4500 CPU: 44.2624, 0.00964376/step Wall: 44.2624, 0.00964376/step, 0.255827 hours remaining, 3654.765625 MB of memory in use. ENERGY: 4500 1937.6561 10568.9577 6930.3215 83.1307 -81517.5786 546.2244 0.0000 0.0000 24322.7290 -37128.5593 309.0964 -61451.2882 -36920.7670 309.8833 -304.7024 -252.1250 350129.6402 -0.4990 -0.3642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 49.9583 LDB: ============== END OF LOAD BALANCING =============== 49.9585 LDB: =============== DONE WITH MIGRATION ================ 49.9603 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50.34 LDB: Largest compute 2920 load 0.042820 is 12.9% of average load 0.332864 LDB: Average compute 0.011237 is 3.4% of average load 0.332864 LDB: TIME 50.3423 LOAD: AVG 0.332864 MAX 0.365819 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3654.77 MB LDB: TIME 50.3445 LOAD: AVG 0.332864 MAX 0.365819 PROXIES: TOTAL 1142 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3654.77 MB LDB: TIME 50.348 LOAD: AVG 0.332864 MAX 0.350828 PROXIES: TOTAL 1139 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3654.77 MB LDB: ============== END OF LOAD BALANCING =============== 50.3499 LDB: =============== DONE WITH MIGRATION ================ 50.353 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.011 seconds, 3666.766 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 -26.9416 281.285 -106.911 281.285 -830.526 132.91 -106.911 132.91 -386.833 GPRESSURE: 5000 44.2094 205.097 -47.5656 278.453 -760.761 196.209 -186.225 83.1858 -441.374 PRESSAVG: 5000 5.62842 -87.2537 43.9111 -87.2537 -11.4304 -32.9425 43.9111 -32.9425 -10.884 GPRESSAVG: 5000 6.24601 -88.8149 43.0672 -88.7443 -11.3281 -33.1996 42.4268 -33.4953 -10.1945 TIMING: 5000 CPU: 49.0707, 0.00961651/step Wall: 49.0707, 0.00961652/step, 0.253769 hours remaining, 3666.765625 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 1998.0265 10336.8965 6943.8232 80.3410 -81438.7754 535.7527 0.0000 0.0000 24243.6352 -37300.3004 308.0913 -61543.9356 -37220.0034 310.1771 -414.7671 -385.9752 349609.8313 -5.5620 -5.0922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -360.253 -740.91 -60.0819 -740.91 -239.359 -22.7874 -60.0819 -22.7874 -53.1146 GPRESSURE: 5500 -389.397 -568.848 -156.77 -533.003 -255.691 -253.969 -31.7616 0.360296 34.2526 PRESSAVG: 5500 16.299 -57.8904 22.169 -57.8904 -4.72024 63.9027 22.169 63.9027 -9.45561 GPRESSAVG: 5500 16.2982 -56.1293 21.1479 -58.4583 -2.7032 62.1222 24.6918 65.4779 -10.8112 TIMING: 5500 CPU: 53.8443, 0.00954729/step Wall: 53.8443, 0.00954729/step, 0.250616 hours remaining, 3666.765625 MB of memory in use. ENERGY: 5500 1925.6316 10455.8002 6906.6683 98.3278 -81520.0158 556.7499 0.0000 0.0000 24433.2741 -37143.5639 310.5012 -61576.8380 -37016.3166 309.8120 -217.5755 -203.6120 349304.8114 0.7077 0.9279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 1022.99 87.8944 -438.286 87.8944 301.75 76.4143 -438.286 76.4143 -18.0961 GPRESSURE: 6000 926.234 5.11211 -450.788 -24.5856 326.71 21.4092 -511.681 67.4092 153.545 PRESSAVG: 6000 -5.39248 -77.5736 -19.7989 -77.5736 -1.73303 2.41449 -19.7989 2.41449 0.60772 GPRESSAVG: 6000 -4.17436 -79.3313 -20.565 -77.7241 -0.895687 1.90184 -18.412 2.07855 -1.19597 TIMING: 6000 CPU: 58.6543, 0.00961986/step Wall: 58.6543, 0.00961986/step, 0.251185 hours remaining, 3672.765625 MB of memory in use. ENERGY: 6000 1887.9080 10487.4643 6891.4941 99.2015 -81377.7087 755.4687 0.0000 0.0000 24497.8483 -36758.3239 311.3218 -61256.1721 -36553.9628 310.3809 435.5493 468.8296 350554.8175 -2.1726 -2.0887 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 7.02502 -1.77196 350.066 -1.77196 -324.262 -384.564 350.066 -384.564 -229.761 GPRESSURE: 6500 101.275 -21.5431 497.469 -21.5388 -391.409 -313.66 319.229 -213.305 -169.078 PRESSAVG: 6500 16.6558 -126.181 -3.40393 -126.181 1.66396 -4.1787 -3.40393 -4.1787 -3.86714 GPRESSAVG: 6500 16.9816 -125.618 -4.44309 -125.351 0.953621 -3.65387 -0.564929 -4.179 -4.27108 TIMING: 6500 CPU: 63.4423, 0.00957605/step Wall: 63.4423, 0.00957605/step, 0.248711 hours remaining, 3672.765625 MB of memory in use. ENERGY: 6500 1889.2575 10479.2208 6926.4016 83.7407 -81355.1847 640.2497 0.0000 0.0000 24389.9001 -36946.4142 309.9500 -61336.3143 -36737.6094 310.9970 -182.3328 -153.0709 350344.5048 4.8175 4.5547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 65.315 LDB: ============== END OF LOAD BALANCING =============== 65.3151 LDB: =============== DONE WITH MIGRATION ================ 65.3161 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65.6977 LDB: Largest compute 656 load 0.040758 is 12.2% of average load 0.333537 LDB: Average compute 0.011232 is 3.4% of average load 0.333537 LDB: TIME 65.7007 LOAD: AVG 0.333537 MAX 0.363648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3672.77 MB LDB: TIME 65.7022 LOAD: AVG 0.333537 MAX 0.363648 PROXIES: TOTAL 1139 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3672.77 MB LDB: TIME 65.709 LOAD: AVG 0.333537 MAX 0.351726 PROXIES: TOTAL 1129 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3672.77 MB LDB: ============== END OF LOAD BALANCING =============== 65.7117 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65.7174 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 -229.786 -262.198 -104.626 -262.198 360.292 -355.954 -104.626 -355.954 -171.315 GPRESSURE: 7000 -164.447 -282.581 26.3917 -383.286 334.642 -354.505 63.1278 -136.351 -69.924 PRESSAVG: 7000 2.75382 -63.9607 30.2102 -63.9607 -8.89848 14.9264 30.2102 14.9264 2.71014 GPRESSAVG: 7000 3.42536 -65.1176 31.4506 -61.3895 -8.42555 15.7871 30.0937 16.3061 3.43131 TIMING: 7000 CPU: 68.2187, 0.00955274/step Wall: 68.2187, 0.00955274/step, 0.246779 hours remaining, 3678.765625 MB of memory in use. ENERGY: 7000 1845.2398 10374.1273 6941.9038 74.2612 -81159.7730 620.3180 0.0000 0.0000 24504.6566 -36799.2662 311.4084 -61303.9228 -36655.2186 310.9621 -13.6028 33.4237 349407.9241 -1.1448 -0.5230 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 -615.455 -115.393 163.111 -115.393 -59.5565 -201.113 163.111 -201.113 -362.885 GPRESSURE: 7500 -574.836 -156.596 130.649 -100.946 -28.95 -212.363 74.2589 28.9345 -335.279 PRESSAVG: 7500 3.72066 -35.4592 23.8349 -35.4592 1.35294 26.9968 23.8349 26.9968 5.17511 GPRESSAVG: 7500 3.75945 -37.5504 24.1465 -34.0661 3.25423 28.1629 21.9187 26.747 4.50154 TIMING: 7500 CPU: 72.9832, 0.009529/step Wall: 72.9832, 0.009529/step, 0.244842 hours remaining, 3678.765625 MB of memory in use. ENERGY: 7500 1931.8645 10522.8846 6943.7450 91.1088 -81069.1384 375.1648 0.0000 0.0000 24418.8257 -36785.5451 310.3176 -61204.3707 -36611.5030 311.1688 -345.9654 -313.0216 349820.8686 3.4162 3.8384 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 150.946 142.547 24.8973 142.547 -112.462 124.923 24.8973 124.923 608.235 GPRESSURE: 8000 116.356 -49.5595 106.355 -5.07787 -58.4705 180.331 80.7464 168.553 642.612 PRESSAVG: 8000 4.02455 -78.4615 -17.0955 -78.4615 2.16951 8.00842 -17.0955 8.00842 0.478583 GPRESSAVG: 8000 1.42775 -77.9479 -14.8015 -78.6369 1.14666 8.06808 -17.0493 7.44995 1.09073 TIMING: 8000 CPU: 77.7443, 0.00952221/step Wall: 77.7443, 0.00952221/step, 0.243345 hours remaining, 3678.765625 MB of memory in use. ENERGY: 8000 1921.6019 10381.2047 6893.7422 98.7514 -81391.3162 657.7362 0.0000 0.0000 24433.0884 -37005.1912 310.4989 -61438.2797 -36784.4380 311.2119 215.5731 233.4993 350220.0250 2.2242 1.2217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 80.5637 LDB: ============== END OF LOAD BALANCING =============== 80.5639 LDB: =============== DONE WITH MIGRATION ================ 80.5648 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 80.945 LDB: Largest compute 402 load 0.043237 is 13.0% of average load 0.333423 LDB: Average compute 0.011268 is 3.4% of average load 0.333423 LDB: TIME 80.9483 LOAD: AVG 0.333423 MAX 0.359462 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3678.77 MB LDB: TIME 80.95 LOAD: AVG 0.333423 MAX 0.359462 PROXIES: TOTAL 1129 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3678.77 MB LDB: TIME 80.9532 LOAD: AVG 0.333423 MAX 0.351519 PROXIES: TOTAL 1128 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3678.77 MB LDB: ============== END OF LOAD BALANCING =============== 80.9558 LDB: =============== DONE WITH MIGRATION ================ 80.958 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 -793.254 68.7063 -326.594 68.7063 -146.665 202.516 -326.594 202.516 156.489 GPRESSURE: 8500 -693.036 101.215 -312.364 5.33613 -187.426 202.601 -326.113 -57.5205 162.623 PRESSAVG: 8500 4.37414 -108.677 -11.2938 -108.677 -1.8233 21.456 -11.2938 21.456 7.24039 GPRESSAVG: 8500 5.63829 -107.617 -10.5008 -108.992 -1.30951 21.6695 -13.1493 20.662 6.99818 TIMING: 8500 CPU: 82.5191, 0.00954964/step Wall: 82.5191, 0.00954964/step, 0.24272 hours remaining, 3684.765625 MB of memory in use. ENERGY: 8500 1907.5571 10367.9605 6922.5267 83.6396 -81311.3032 508.6161 0.0000 0.0000 24419.8425 -37101.1608 310.3305 -61521.0033 -36929.1481 309.5063 -261.1434 -239.2797 350882.6453 3.2637 3.7757 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 REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 -272.783 131.977 -110.599 131.977 -41.6135 -65.1371 -110.599 -65.1371 -187.566 GPRESSURE: 9000 -99.4978 148.58 -15.9306 250.138 -107.71 -86.6283 -65.256 -281.305 -129.044 PRESSAVG: 9000 -4.0557 -72.5607 -52.8593 -72.5607 -1.22085 28.3669 -52.8593 28.3669 10.8459 GPRESSAVG: 9000 -1.77669 -71.1218 -53.1607 -71.364 0.14322 28.8858 -54.4463 26.972 10.9976 TIMING: 9000 CPU: 87.3144, 0.00959065/step Wall: 87.3144, 0.00959065/step, 0.24243 hours remaining, 3684.765625 MB of memory in use. ENERGY: 9000 1962.4094 10562.8840 6903.4319 80.7084 -81268.7017 700.8581 0.0000 0.0000 24493.1538 -36565.2561 311.2622 -61058.4099 -36435.7204 311.8153 -167.3210 -112.0842 349905.8194 1.8564 3.1214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES 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 -975.782 -119.711 306.425 -119.711 -383.56 -63.3432 306.425 -63.3432 -419.184 GPRESSURE: 9500 -678.839 -167.767 230.013 -232.394 -339.911 -68.44 407.577 10.6794 -642.049 PRESSAVG: 9500 -7.07603 -14.9065 -39.7415 -14.9065 3.22784 35.1904 -39.7415 35.1904 5.44225 GPRESSAVG: 9500 -6.83484 -17.0954 -39.2103 -13.2355 1.0942 36.5908 -39.847 39.006 5.36386 TIMING: 9500 CPU: 92.0748, 0.00952084/step Wall: 92.0748, 0.00952085/step, 0.239343 hours remaining, 3684.765625 MB of memory in use. ENERGY: 9500 1962.3658 10434.7270 6960.4600 91.8017 -81109.7651 390.3109 0.0000 0.0000 24548.7079 -36721.3918 311.9682 -61270.0996 -36525.8660 311.0244 -592.8422 -553.5993 351410.5777 0.5314 -0.1256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 95.836 LDB: ============== END OF LOAD BALANCING =============== 95.8362 LDB: =============== DONE WITH MIGRATION ================ 95.8372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96.2142 LDB: Largest compute 402 load 0.043434 is 13.0% of average load 0.333268 LDB: Average compute 0.011281 is 3.4% of average load 0.333268 LDB: TIME 96.2173 LOAD: AVG 0.333268 MAX 0.364515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3684.77 MB LDB: TIME 96.2196 LOAD: AVG 0.333268 MAX 0.364515 PROXIES: TOTAL 1128 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3684.77 MB LDB: TIME 96.2221 LOAD: AVG 0.333268 MAX 0.351429 PROXIES: TOTAL 1126 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3684.77 MB LDB: ============== END OF LOAD BALANCING =============== 96.2246 LDB: =============== DONE WITH MIGRATION ================ 96.2263 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 44.326 153.928 -56.9802 153.928 -462.642 148.585 -56.9802 148.585 -177.076 GPRESSURE: 10000 69.0729 161.147 -62.5465 173.544 -479.142 99.5004 -41.148 16.5632 -148.366 PRESSAVG: 10000 2.76461 19.2535 -7.91801 19.2535 9.08111 19.0901 -7.91801 19.0901 -0.114347 GPRESSAVG: 10000 2.94243 19.1707 -6.92116 19.5635 9.7624 18.4356 -6.73967 18.3309 -0.883316 TIMING: 10000 CPU: 96.8703, 0.0095909/step Wall: 96.8703, 0.0095909/step, 0.239772 hours remaining, 3690.765625 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 1862.1033 10347.0828 6927.9084 88.9861 -81209.4298 781.2029 0.0000 0.0000 24753.3544 -36448.7919 314.5688 -61202.1464 -36069.1480 310.3510 -198.4640 -186.1449 351071.1223 3.9105 3.9405 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 -432.067 178.268 -34.0331 178.268 -105.726 63.2582 -34.0331 63.2582 -366.665 GPRESSURE: 10500 -466.923 162.046 -41.7065 122.545 -158.403 69.759 -142.503 17.9368 -230.679 PRESSAVG: 10500 -1.84618 -13.7271 9.43234 -13.7271 -16.1357 78.2906 9.43234 78.2906 2.82322 GPRESSAVG: 10500 -2.59399 -16.4131 8.87288 -12.7616 -16.1515 79.5203 7.84548 79.2466 5.078 TIMING: 10500 CPU: 101.65, 0.00955894/step Wall: 101.65, 0.00955894/step, 0.237646 hours remaining, 3696.765625 MB of memory in use. ENERGY: 10500 1885.3253 10515.8228 6903.8906 77.8874 -81115.0878 423.2518 0.0000 0.0000 24439.0756 -36869.8343 310.5750 -61308.9099 -36761.6284 312.7886 -301.4860 -285.3350 351100.3684 -5.0529 -4.5558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 -247.209 -48.8083 -307.453 -48.8083 -72.2865 -64.0311 -307.453 -64.0311 -78.7962 GPRESSURE: 11000 -253.894 -103.005 -271.343 18.2136 -7.14914 15.156 -356.623 2.17292 9.81068 PRESSAVG: 11000 -0.647419 14.9362 -36.4531 14.9362 0.554847 46.2405 -36.4531 46.2405 16.0201 GPRESSAVG: 11000 -0.60625 15.6657 -36.4445 13.0249 -1.3426 47.564 -38.2292 46.4921 15.3363 TIMING: 11000 CPU: 106.427, 0.00955367/step Wall: 106.427, 0.00955367/step, 0.236188 hours remaining, 3696.765625 MB of memory in use. ENERGY: 11000 1914.9768 10445.0422 6931.1590 92.8527 -81179.8912 505.0903 0.0000 0.0000 24333.5832 -36957.1869 309.2343 -61290.7702 -36766.7715 310.8369 -132.7639 -83.7443 350771.0157 5.3092 4.4625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 111.156 LDB: ============== END OF LOAD BALANCING =============== 111.156 LDB: =============== DONE WITH MIGRATION ================ 111.157 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 111.543 LDB: Largest compute 2920 load 0.042924 is 12.9% of average load 0.331853 LDB: Average compute 0.011243 is 3.4% of average load 0.331853 LDB: TIME 111.545 LOAD: AVG 0.331853 MAX 0.369199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3696.77 MB LDB: TIME 111.548 LOAD: AVG 0.331853 MAX 0.369199 PROXIES: TOTAL 1126 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3696.77 MB LDB: TIME 111.551 LOAD: AVG 0.331853 MAX 0.349956 PROXIES: TOTAL 1127 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3696.77 MB LDB: ============== END OF LOAD BALANCING =============== 111.554 LDB: =============== DONE WITH MIGRATION ================ 111.556 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 11500 TO 310 KELVIN. PRESSURE: 11500 -72.3303 -63.3226 -15.4598 -63.3226 773.373 -214.972 -15.4598 -214.972 -100.536 GPRESSURE: 11500 174.425 97.2321 -100.943 43.3003 697.296 -213.857 -92.0053 -243.883 -135.112 PRESSAVG: 11500 -8.58343 22.6759 -21.2921 22.6759 4.4058 13.0205 -21.2921 13.0205 -0.24211 GPRESSAVG: 11500 -9.88616 22.9791 -21.7249 20.3487 5.4124 14.431 -20.751 12.0289 -2.04703 TIMING: 11500 CPU: 111.21, 0.00956626/step Wall: 111.21, 0.00956626/step, 0.235171 hours remaining, 3708.765625 MB of memory in use. ENERGY: 11500 1919.4209 10485.7416 6922.8834 89.5859 -81399.1446 608.1485 0.0000 0.0000 24373.1663 -37000.1979 309.7374 -61373.3642 -36935.4112 310.2443 200.1689 245.5364 349814.4820 -1.4732 -2.1736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 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 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 162.637 -193.089 208.885 -193.089 -542.871 -144.772 208.885 -144.772 -373.054 GPRESSURE: 12000 63.9484 60.4105 323.532 -141.798 -513.072 42.4658 -97.8509 -165.434 -257.854 PRESSAVG: 12000 8.01517 4.54207 8.77885 4.54207 12.9812 41.3996 8.77885 41.3996 -6.00354 GPRESSAVG: 12000 8.33285 3.12001 9.1393 5.04721 10.1792 40.6711 7.63522 40.3387 -4.84587 TIMING: 12000 CPU: 115.958, 0.00949649/step Wall: 115.958, 0.00949649/step, 0.232136 hours remaining, 3714.765625 MB of memory in use. ENERGY: 12000 1891.6503 10575.3673 6893.1136 94.9081 -81404.4219 530.1789 0.0000 0.0000 24440.3427 -36978.8609 310.5911 -61419.2036 -36882.5114 310.4893 -251.0962 -235.6590 349997.5990 4.9976 4.5554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 911.981 430.605 264.09 430.605 312.782 282.785 264.09 282.785 148.185 GPRESSURE: 12500 853.004 413.36 489.339 346.454 347.411 229.919 106.486 303.308 266.505 PRESSAVG: 12500 8.83483 -44.0061 47.3756 -44.0061 -11.1318 0.0669784 47.3756 0.0669784 -7.4976 GPRESSAVG: 12500 8.54867 -42.9653 46.8573 -43.4028 -12.7268 1.10955 48.2354 0.331429 -7.97829 TIMING: 12500 CPU: 120.734, 0.00955248/step Wall: 120.734, 0.00955248/step, 0.232178 hours remaining, 3720.765625 MB of memory in use. ENERGY: 12500 1886.7202 10457.3348 6919.9984 100.6839 -81263.3107 594.8184 0.0000 0.0000 24408.4549 -36895.3002 310.1858 -61303.7551 -36669.4270 310.3819 457.6493 488.9734 349559.1288 -3.2649 -4.0521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 126.391 LDB: ============== END OF LOAD BALANCING =============== 126.391 LDB: =============== DONE WITH MIGRATION ================ 126.393 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.778 LDB: Largest compute 166 load 0.041660 is 12.5% of average load 0.333626 LDB: Average compute 0.011258 is 3.4% of average load 0.333626 LDB: TIME 126.782 LOAD: AVG 0.333626 MAX 0.365668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3720.77 MB LDB: TIME 126.784 LOAD: AVG 0.333626 MAX 0.365668 PROXIES: TOTAL 1127 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3720.77 MB LDB: TIME 126.789 LOAD: AVG 0.333626 MAX 0.351787 PROXIES: TOTAL 1126 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3720.77 MB LDB: ============== END OF LOAD BALANCING =============== 126.791 LDB: =============== DONE WITH MIGRATION ================ 126.793 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 -110.065 58.1183 182.534 58.1183 -429.234 -67.6275 182.534 -67.6275 11.1074 GPRESSURE: 13000 -97.9313 167.902 109.157 4.94368 -410.389 -40.4455 89.2435 -57.4161 83.4307 PRESSAVG: 13000 -5.14659 -0.342589 14.892 -0.342589 -14.9905 -9.18489 14.892 -9.18489 14.3287 GPRESSAVG: 13000 -5.06588 -1.01001 14.1377 1.35245 -13.0319 -7.83578 16.6817 -12.1007 13.8166 TIMING: 13000 CPU: 125.508, 0.0095476/step Wall: 125.508, 0.0095476/step, 0.230734 hours remaining, 3720.765625 MB of memory in use. ENERGY: 13000 1904.8635 10364.9260 6881.3007 87.5931 -81446.2732 689.7277 0.0000 0.0000 24671.1119 -36846.7503 313.5237 -61517.8622 -36507.5582 310.6506 -176.0638 -141.6297 350367.1494 -1.9362 -1.4271 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 318.148 -278.404 231.278 -278.404 126.133 -62.7733 231.278 -62.7733 91.7529 GPRESSURE: 13500 278.725 -239.895 214.89 -191.498 23.7369 0.171524 314.519 -187.019 271.021 PRESSAVG: 13500 -3.11828 -2.98174 -45.5595 -2.98174 13.2024 -42.8583 -45.5595 -42.8583 4.3873 GPRESSAVG: 13500 -3.26713 -4.298 -45.0559 -3.21232 10.8146 -42.2835 -49.7717 -44.0473 2.68377 TIMING: 13500 CPU: 130.296, 0.00957603/step Wall: 130.296, 0.00957603/step, 0.230091 hours remaining, 3720.765625 MB of memory in use. ENERGY: 13500 1863.6272 10568.1578 6862.8284 86.5419 -81434.3237 632.4440 0.0000 0.0000 24373.6698 -37047.0546 309.7438 -61420.7244 -36905.5555 310.4584 178.6780 191.1612 349599.4831 4.8238 3.4104 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 REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 2.16237 322.04 -31.5549 322.04 45.9699 -150.199 -31.5549 -150.199 -270.398 GPRESSURE: 14000 50.3616 160.644 -151.019 311.924 45.7021 -185.705 75.5412 -176.923 -263.806 PRESSAVG: 14000 13.7371 -0.508978 -29.7175 -0.508978 -6.99441 22.1624 -29.7175 22.1624 -16.8069 GPRESSAVG: 14000 11.9881 -1.3126 -29.9983 -0.707969 -7.78141 22.8755 -30.6291 23.0199 -14.8776 TIMING: 14000 CPU: 135.051, 0.00951093/step Wall: 135.051, 0.00951093/step, 0.227205 hours remaining, 3720.765625 MB of memory in use. ENERGY: 14000 1938.5831 10508.0403 6893.5126 81.9145 -81274.3222 567.8929 0.0000 0.0000 24412.2283 -36872.1504 310.2338 -61284.3787 -36743.7623 310.7214 -74.0886 -55.9139 349420.7850 -3.3547 -3.5570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 68.2211 -259.824 -85.527 -259.824 315.29 -245.073 -85.527 -245.073 216.256 GPRESSURE: 14500 77.8892 -234.23 -53.2741 -153.036 339.237 -302.27 -28.8071 -281.559 221.104 PRESSAVG: 14500 20.97 -30.2423 39.8966 -30.2423 -9.88689 -2.55215 39.8966 -2.55215 10.1364 GPRESSAVG: 14500 20.3696 -29.8617 41.8305 -32.0878 -10.6098 -2.97209 39.3704 -1.80042 9.02193 TIMING: 14500 CPU: 139.831, 0.00955981/step Wall: 139.831, 0.00955981/step, 0.227046 hours remaining, 3726.765625 MB of memory in use. ENERGY: 14500 1978.0499 10368.3786 6872.1675 96.8896 -81239.7205 656.6010 0.0000 0.0000 24238.8043 -37028.8294 308.0299 -61267.6338 -37044.3581 311.0295 199.9223 212.7432 350496.2635 7.0732 6.2606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 141.704 LDB: ============== END OF LOAD BALANCING =============== 141.704 LDB: =============== DONE WITH MIGRATION ================ 141.705 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 142.081 LDB: Largest compute 2920 load 0.043565 is 13.2% of average load 0.330896 LDB: Average compute 0.011271 is 3.4% of average load 0.330896 LDB: TIME 142.084 LOAD: AVG 0.330896 MAX 0.361325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3726.77 MB LDB: TIME 142.086 LOAD: AVG 0.330896 MAX 0.361325 PROXIES: TOTAL 1126 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3726.77 MB LDB: TIME 142.088 LOAD: AVG 0.330896 MAX 0.348752 PROXIES: TOTAL 1125 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3726.77 MB LDB: ============== END OF LOAD BALANCING =============== 142.09 LDB: =============== DONE WITH MIGRATION ================ 142.093 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 -216.025 83.0371 -379.257 83.0371 366.74 -163.57 -379.257 -163.57 -122.748 GPRESSURE: 15000 -213.488 70.9347 -392.222 84.9221 493.896 -194.617 -90.9459 -71.5083 -112.588 PRESSAVG: 15000 21.6561 2.94145 59.8445 2.94145 -3.6249 9.49854 59.8445 9.49854 2.97514 GPRESSAVG: 15000 20.2827 2.51779 61.4108 3.58866 -2.62156 9.03114 57.6156 7.36045 3.3319 TIMING: 15000 CPU: 144.617, 0.00957071/step Wall: 144.617, 0.00957071/step, 0.225975 hours remaining, 3726.765625 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 1938.1208 10407.2302 6891.3738 93.9935 -81265.3499 583.2951 0.0000 0.0000 24295.0828 -37056.2537 308.7451 -61351.3365 -36953.5548 310.3986 9.3225 55.9401 349950.7960 7.0021 6.9977 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 116.004 -166.492 -240.444 -166.492 41.9917 128.88 -240.444 128.88 910.745 GPRESSURE: 15500 157.621 -125.005 -130.274 -139.331 55.2549 228.98 -288.462 158.183 863.47 PRESSAVG: 15500 2.91196 -33.1096 -32.1216 -33.1096 6.09883 40.9363 -32.1216 40.9363 5.13675 GPRESSAVG: 15500 1.46312 -33.6048 -34.2475 -34.6931 5.76041 41.3603 -33.0143 38.7386 3.91267 TIMING: 15500 CPU: 149.401, 0.00956808/step Wall: 149.401, 0.00956808/step, 0.224584 hours remaining, 3732.765625 MB of memory in use. ENERGY: 15500 1840.0428 10517.7138 6904.2627 81.7587 -81875.9219 789.0002 0.0000 0.0000 24580.9762 -37162.1675 312.3782 -61743.1437 -36971.8425 309.1698 356.2470 358.7820 349302.8159 4.7158 3.7121 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 91.6921 -205.537 206.985 -205.537 -530.977 137.654 206.985 137.654 -477.342 GPRESSURE: 16000 -30.8185 -165.555 169.319 -127.204 -278.314 -60.3312 153.213 14.4153 -524.522 PRESSAVG: 16000 9.80318 -8.85919 -15.7977 -8.85919 14.793 -30.2036 -15.7977 -30.2036 8.8928 GPRESSAVG: 16000 10.5682 -7.86905 -15.1903 -11.3836 14.008 -29.1548 -16.3699 -30.729 8.29883 TIMING: 16000 CPU: 154.166, 0.00953012/step Wall: 154.166, 0.00953012/step, 0.222369 hours remaining, 3732.765625 MB of memory in use. ENERGY: 16000 1956.5777 10420.8497 6839.3847 98.4382 -81209.1959 478.8746 0.0000 0.0000 24351.0362 -37064.0348 309.4561 -61415.0711 -36845.0646 310.3390 -305.5423 -277.8848 349224.9354 11.1630 10.9583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 156.993 LDB: ============== END OF LOAD BALANCING =============== 156.993 LDB: =============== DONE WITH MIGRATION ================ 156.994 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 157.373 LDB: Largest compute 850 load 0.043752 is 13.2% of average load 0.331266 LDB: Average compute 0.011283 is 3.4% of average load 0.331266 LDB: TIME 157.376 LOAD: AVG 0.331266 MAX 0.363114 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3732.77 MB LDB: TIME 157.378 LOAD: AVG 0.331266 MAX 0.363114 PROXIES: TOTAL 1125 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3732.77 MB LDB: TIME 157.382 LOAD: AVG 0.331266 MAX 0.349065 PROXIES: TOTAL 1123 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3732.77 MB LDB: ============== END OF LOAD BALANCING =============== 157.385 LDB: =============== DONE WITH MIGRATION ================ 157.387 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 650.346 -4.06766 -144.712 -4.06766 468.329 -64.3607 -144.712 -64.3607 608.117 GPRESSURE: 16500 673.023 52.7875 -68.3472 -114.377 546.791 30.0189 -178.997 -153.434 535.863 PRESSAVG: 16500 -2.12086 -23.4904 8.86258 -23.4904 -2.1964 -44.0664 8.86258 -44.0664 2.5122 GPRESSAVG: 16500 -1.76906 -23.1862 11.0634 -25.3191 -3.82149 -43.8163 8.36096 -43.3566 4.11766 TIMING: 16500 CPU: 158.952, 0.00957238/step Wall: 158.952, 0.00957238/step, 0.222026 hours remaining, 3744.765625 MB of memory in use. ENERGY: 16500 1865.7864 10358.3172 6917.3809 85.8702 -81541.6523 690.5342 0.0000 0.0000 24324.6676 -37299.0958 309.1210 -61623.7634 -37153.1382 309.7984 575.5970 585.2257 348879.5901 -0.6017 -0.4910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -224.31 118.137 32.1478 118.137 15.8007 -238.355 32.1478 -238.355 -579.162 GPRESSURE: 17000 -198.933 129.967 9.57391 3.21991 -4.92932 -138.219 21.8061 -91.9533 -534.652 PRESSAVG: 17000 14.5009 4.12812 53.9605 4.12812 7.48764 6.15842 53.9605 6.15842 4.54133 GPRESSAVG: 17000 13.6497 4.17571 53.7847 4.87319 6.6508 6.25386 55.0631 4.64289 5.21912 TIMING: 17000 CPU: 163.771, 0.00963702/step Wall: 163.771, 0.00963702/step, 0.222187 hours remaining, 3744.765625 MB of memory in use. ENERGY: 17000 1913.3922 10280.7958 6874.9163 102.9421 -81432.5465 615.5840 0.0000 0.0000 24362.1923 -37282.7238 309.5979 -61644.9161 -37122.7155 309.5554 -262.5571 -246.1716 349130.6597 8.8433 8.5065 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 -25.4715 -362.357 -67.4349 -362.357 191.647 94.7573 -67.4349 94.7573 -217.991 GPRESSURE: 17500 65.4246 -400.571 -62.0505 -323.966 58.09 49.3493 -29.2795 49.4251 -143.711 PRESSAVG: 17500 6.43291 -47.3858 -14.1076 -47.3858 11.4737 33.5233 -14.1076 33.5233 -6.27255 GPRESSAVG: 17500 4.63246 -47.7654 -15.2652 -46.2636 10.8399 32.3086 -11.7182 32.345 -6.35065 TIMING: 17500 CPU: 168.56, 0.00957987/step Wall: 168.56, 0.00957987/step, 0.219539 hours remaining, 3750.765625 MB of memory in use. ENERGY: 17500 1925.7246 10486.1589 6926.3517 103.9107 -81509.9065 614.0775 0.0000 0.0000 24216.1078 -37237.5753 307.7414 -61453.6832 -37115.5982 309.3981 -17.2718 -6.7320 349035.3639 3.8780 3.0406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 172.336 LDB: ============== END OF LOAD BALANCING =============== 172.336 LDB: =============== DONE WITH MIGRATION ================ 172.337 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 172.725 LDB: Largest compute 300 load 0.042618 is 12.8% of average load 0.333767 LDB: Average compute 0.011305 is 3.4% of average load 0.333767 LDB: TIME 172.728 LOAD: AVG 0.333767 MAX 0.364015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3750.77 MB LDB: TIME 172.729 LOAD: AVG 0.333767 MAX 0.364015 PROXIES: TOTAL 1123 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3750.77 MB LDB: TIME 172.734 LOAD: AVG 0.333767 MAX 0.351985 PROXIES: TOTAL 1123 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3750.77 MB LDB: ============== END OF LOAD BALANCING =============== 172.737 LDB: =============== DONE WITH MIGRATION ================ 172.739 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 4.67964 43.3697 -298.563 43.3697 382.006 -312.189 -298.563 -312.189 734.026 GPRESSURE: 18000 27.5158 137.574 -198.684 52.9335 553.997 -325.814 -188.091 -353.313 612.857 PRESSAVG: 18000 -2.91218 -3.69746 10.2237 -3.69746 4.18603 16.4768 10.2237 16.4768 -0.281523 GPRESSAVG: 18000 -3.06954 -5.42322 12.942 -4.40793 7.39282 15.5722 10.505 17.4275 -2.23282 TIMING: 18000 CPU: 173.352, 0.00958275/step Wall: 173.352, 0.00958275/step, 0.218274 hours remaining, 3750.765625 MB of memory in use. ENERGY: 18000 1920.7935 10514.6925 6876.6520 77.5822 -81602.1565 687.2257 0.0000 0.0000 24155.1709 -37370.0397 306.9671 -61525.2106 -37262.0874 310.0050 373.5704 398.1233 347742.4504 0.3308 0.6968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -260.843 -227.241 98.517 -227.241 342.674 -500.855 98.517 -500.855 281.274 GPRESSURE: 18500 -82.8109 -383.665 146.203 -269.706 320.378 -373.031 75.4365 -384.703 269.956 PRESSAVG: 18500 -3.58931 57.7482 -5.01082 57.7482 7.57318 -5.4264 -5.01082 -5.4264 -1.94709 GPRESSAVG: 18500 -1.75215 58.7164 -7.43051 57.9253 7.92803 -4.24645 -4.66844 -7.76513 -2.31632 TIMING: 18500 CPU: 178.107, 0.00951078/step Wall: 178.107, 0.00951078/step, 0.215313 hours remaining, 3750.765625 MB of memory in use. ENERGY: 18500 1895.2940 10353.3896 6837.9524 101.5743 -81452.1895 604.0883 0.0000 0.0000 24317.6474 -37342.2434 309.0318 -61659.8909 -37181.5155 309.0863 121.0348 169.1743 349281.4084 0.6789 1.2865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 -160.634 -52.8198 -9.64021 -52.8198 205.175 24.1315 -9.64021 24.1315 -479.191 GPRESSURE: 19000 -313.529 -99.1525 10.8385 -162.06 201.596 -50.3142 -147.46 158.763 -238.39 PRESSAVG: 19000 9.22129 38.1798 -38.0468 38.1798 0.421802 20.8623 -38.0468 20.8623 4.39411 GPRESSAVG: 19000 9.52013 39.3392 -38.8735 38.4958 -0.289141 20.5943 -39.0216 19.8405 6.05079 TIMING: 19000 CPU: 182.896, 0.00957846/step Wall: 182.896, 0.00957846/step, 0.215515 hours remaining, 3750.765625 MB of memory in use. ENERGY: 19000 1880.7755 10442.3293 6896.0808 105.4540 -81502.6954 437.5085 0.0000 0.0000 24525.4336 -37215.1136 311.6724 -61740.5473 -37028.3824 308.9652 -144.8833 -116.7745 349867.2338 4.6791 5.0939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 187.635 LDB: ============== END OF LOAD BALANCING =============== 187.635 LDB: =============== DONE WITH MIGRATION ================ 187.636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 188.015 LDB: Largest compute 3017 load 0.043519 is 13.1% of average load 0.332945 LDB: Average compute 0.011298 is 3.4% of average load 0.332945 LDB: TIME 188.018 LOAD: AVG 0.332945 MAX 0.360923 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3750.77 MB LDB: TIME 188.02 LOAD: AVG 0.332945 MAX 0.360923 PROXIES: TOTAL 1123 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3750.77 MB LDB: TIME 188.024 LOAD: AVG 0.332945 MAX 0.351001 PROXIES: TOTAL 1122 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3750.77 MB LDB: ============== END OF LOAD BALANCING =============== 188.026 LDB: =============== DONE WITH MIGRATION ================ 188.028 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 -68.6789 156.968 44.2098 156.968 -332.013 -77.0623 44.2098 -77.0623 -328.349 GPRESSURE: 19500 -6.14547 19.3033 -74.52 -155.11 -374.65 -68.2607 -13.5484 33.1743 -241.186 PRESSAVG: 19500 -10.5868 -23.9659 7.66728 -23.9659 2.61348 8.14589 7.66728 8.14589 -15.3393 GPRESSAVG: 19500 -10.5587 -21.3383 7.02366 -25.448 4.53012 8.33756 6.75873 5.41726 -15.9108 TIMING: 19500 CPU: 187.687, 0.00958024/step Wall: 187.687, 0.00958024/step, 0.214225 hours remaining, 3756.765625 MB of memory in use. ENERGY: 19500 1959.7167 10428.6178 6922.4121 86.8516 -81175.7597 369.8594 0.0000 0.0000 24414.1024 -36994.1997 310.2576 -61408.3021 -36861.3403 310.7476 -243.0134 -207.3271 349689.7823 -7.7709 -7.3131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 324.321 -275.173 24.4315 -275.173 737.72 -158.368 24.4315 -158.368 417.563 GPRESSURE: 20000 346.189 -287.076 26.3463 -274.508 677.245 -137.84 -113.716 -26.0456 463.137 PRESSAVG: 20000 1.86163 -48.4559 -7.07849 -48.4559 -8.85244 37.0459 -7.07849 37.0459 -22.1093 GPRESSAVG: 20000 0.857874 -46.1376 -6.70038 -45.5231 -10.3303 38.3281 -5.53493 37.573 -21.0954 TIMING: 20000 CPU: 192.468, 0.00956362/step Wall: 192.468, 0.00956362/step, 0.212525 hours remaining, 3756.765625 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 1893.6318 10469.2707 6850.8150 79.4279 -81470.2749 529.0019 0.0000 0.0000 24540.4595 -37107.6681 311.8634 -61648.1276 -36995.3330 311.1371 493.2013 495.5238 348560.5481 -9.7000 -10.1893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 271.014 9.56073 -360.331 9.56073 875.264 -232.463 -360.331 -232.463 -347.736 GPRESSURE: 20500 282.453 -27.1628 -241.262 150.178 661.576 -193.083 -409.069 -226.641 -151.739 PRESSAVG: 20500 1.02208 -23.1697 -11.8968 -23.1697 -4.57109 34.7917 -11.8968 34.7917 -0.242643 GPRESSAVG: 20500 2.14146 -23.4068 -11.1357 -22.4215 -3.1732 35.3261 -9.7821 33.3445 1.63483 TIMING: 20500 CPU: 197.263, 0.00958967/step Wall: 197.263, 0.00958967/step, 0.211772 hours remaining, 3756.765625 MB of memory in use. ENERGY: 20500 1902.3848 10338.5366 6866.7501 86.4279 -81639.1338 746.3631 0.0000 0.0000 24318.8397 -37379.8316 309.0470 -61698.6713 -37218.5025 309.7931 266.1807 264.0969 348913.4292 -1.2639 0.2010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 203.01 LDB: ============== END OF LOAD BALANCING =============== 203.011 LDB: =============== DONE WITH MIGRATION ================ 203.012 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 203.396 LDB: Largest compute 166 load 0.041464 is 12.4% of average load 0.333264 LDB: Average compute 0.011304 is 3.4% of average load 0.333264 LDB: TIME 203.399 LOAD: AVG 0.333264 MAX 0.371599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3756.77 MB LDB: TIME 203.401 LOAD: AVG 0.333264 MAX 0.371599 PROXIES: TOTAL 1122 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3756.77 MB LDB: TIME 203.407 LOAD: AVG 0.333264 MAX 0.351346 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3756.77 MB LDB: ============== END OF LOAD BALANCING =============== 203.409 LDB: =============== DONE WITH MIGRATION ================ 203.412 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21000 TO 310 KELVIN. PRESSURE: 21000 -366.296 -169.389 -56.2811 -169.389 328.338 -260.877 -56.2811 -260.877 61.7794 GPRESSURE: 21000 -275.804 -100.362 -214.349 -157.35 413.511 -264.477 -97.1145 -496.811 -0.167397 PRESSAVG: 21000 -5.48616 -41.2789 3.50311 -41.2789 2.93568 -17.0742 3.50311 -17.0742 -2.90598 GPRESSAVG: 21000 -5.01918 -41.1395 4.53627 -42.3891 1.80696 -18.6201 4.20044 -15.4325 -2.93509 TIMING: 21000 CPU: 202.138, 0.00974922/step Wall: 202.138, 0.00974922/step, 0.213941 hours remaining, 3756.765625 MB of memory in use. ENERGY: 21000 1893.7251 10364.3299 6815.8505 83.6226 -81367.0693 365.4405 0.0000 0.0000 24562.5055 -37281.5952 312.1435 -61844.1007 -37018.6631 308.8025 7.9404 45.8466 348918.0249 -1.8188 -2.0491 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 223.558 83.8172 395.628 83.8172 -433.777 -38.8753 395.628 -38.8753 181.166 GPRESSURE: 21500 175.066 25.8477 484.831 37.1184 -340.234 -79.8847 361.11 91.925 136.59 PRESSAVG: 21500 13.2579 -58.0669 10.1451 -58.0669 -10.9432 12.2949 10.1451 12.2949 14.637 GPRESSAVG: 21500 12.6075 -57.6341 10.8042 -57.5959 -12.5471 13.5112 12.2153 11.6624 15.362 TIMING: 21500 CPU: 206.893, 0.00950972/step Wall: 206.893, 0.00950973/step, 0.207365 hours remaining, 3774.765625 MB of memory in use. ENERGY: 21500 1895.9854 10316.0110 6900.1050 88.5543 -81628.3391 616.0260 0.0000 0.0000 24452.7346 -37358.9228 310.7485 -61811.6574 -37160.0898 308.8921 -9.6842 -9.5259 348761.1472 5.6506 5.1408 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 -213.965 158.582 -112.045 158.582 -612.208 325.226 -112.045 325.226 -195.772 GPRESSURE: 22000 -4.73261 164.4 33.5172 61.9944 -592.077 253.03 -23.3457 288.724 -348.174 PRESSAVG: 22000 7.3717 -70.5905 -41.2539 -70.5905 -0.0712115 5.4108 -41.2539 5.4108 -10.4781 GPRESSAVG: 22000 8.00604 -72.5004 -42.2001 -71.4639 1.05668 5.38536 -42.3878 4.58473 -11.5598 TIMING: 22000 CPU: 211.699, 0.00961271/step Wall: 211.699, 0.00961271/step, 0.208275 hours remaining, 3780.765625 MB of memory in use. ENERGY: 22000 1881.3241 10385.0352 6909.4717 94.5992 -81560.8304 475.2743 0.0000 0.0000 24559.3827 -37255.7430 312.1038 -61815.1258 -36965.9769 309.5124 -340.6479 -314.9948 348428.6065 -1.0592 -0.8323 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 217.814 90.5292 11.3003 90.5292 115.355 -81.9387 11.3003 -81.9387 871.229 GPRESSURE: 22500 218.347 10.0487 -54.8022 160.057 90.2337 -139.392 -42.7584 46.1646 977.057 PRESSAVG: 22500 5.87579 31.3131 -21.641 31.3131 4.38986 6.86971 -21.641 6.86971 18.0852 GPRESSAVG: 22500 4.57007 30.2819 -20.5779 31.7856 3.19962 9.44661 -22.3289 6.32621 16.788 TIMING: 22500 CPU: 216.473, 0.00954737/step Wall: 216.473, 0.00954737/step, 0.205534 hours remaining, 3786.765625 MB of memory in use. ENERGY: 22500 1830.7411 10430.6234 6862.8201 103.3850 -81380.8790 548.9774 0.0000 0.0000 24614.9647 -36989.3672 312.8102 -61604.3320 -36774.1387 309.6278 401.4658 428.5462 349154.1900 9.4503 8.1859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 218.35 LDB: ============== END OF LOAD BALANCING =============== 218.35 LDB: =============== DONE WITH MIGRATION ================ 218.352 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 218.729 LDB: Largest compute 3017 load 0.046070 is 13.9% of average load 0.331049 LDB: Average compute 0.011277 is 3.4% of average load 0.331049 LDB: TIME 218.732 LOAD: AVG 0.331049 MAX 0.364074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3786.77 MB LDB: TIME 218.734 LOAD: AVG 0.331049 MAX 0.364074 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3786.77 MB LDB: TIME 218.739 LOAD: AVG 0.331049 MAX 0.34894 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3786.77 MB LDB: ============== END OF LOAD BALANCING =============== 218.742 LDB: =============== DONE WITH MIGRATION ================ 218.744 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 135.374 188.243 156.054 188.243 -110.679 -5.50986 156.054 -5.50986 208.735 GPRESSURE: 23000 133.247 132.015 218.782 262.184 -39.1558 -103.631 -30.6795 162.246 234.738 PRESSAVG: 23000 -17.7384 -25.3773 -10.2928 -25.3773 -13.213 -13.9185 -10.2928 -13.9185 0.691079 GPRESSAVG: 23000 -16.3158 -28.1691 -11.6805 -26.1819 -13.2908 -13.476 -11.3977 -12.4032 0.591553 TIMING: 23000 CPU: 221.248, 0.00955042/step Wall: 221.248, 0.00955042/step, 0.204273 hours remaining, 3792.765625 MB of memory in use. ENERGY: 23000 1877.7483 10434.5436 6880.5073 83.7551 -81703.6051 614.1230 0.0000 0.0000 24393.1113 -37419.8166 309.9908 -61812.9278 -37326.1620 310.0359 77.8098 109.6097 349178.2954 -10.0868 -9.6717 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 -305.096 -102.547 76.0429 -102.547 116.432 -76.6925 76.0429 -76.6925 -172.429 GPRESSURE: 23500 -203.341 -96.1606 -33.9507 19.7231 68.9466 -22.158 15.3079 -102.194 -203.341 PRESSAVG: 23500 -11.3464 -57.9979 6.84195 -57.9979 -10.8996 -16.5807 6.84195 -16.5807 7.41474 GPRESSAVG: 23500 -10.3556 -55.6745 6.91046 -58.0527 -9.55435 -15.9851 7.39922 -16.998 8.00352 TIMING: 23500 CPU: 226.095, 0.00969434/step Wall: 226.095, 0.00969434/step, 0.206005 hours remaining, 3792.765625 MB of memory in use. ENERGY: 23500 1877.9141 10463.5543 6896.5568 88.7833 -81607.3042 473.2151 0.0000 0.0000 24340.7296 -37466.5510 309.3252 -61807.2806 -37285.0280 308.8162 -120.3645 -112.5785 348761.8962 -4.9437 -3.9688 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 -866.309 -150.728 395.281 -150.728 -209.372 -13.1719 395.281 -13.1719 -425.696 GPRESSURE: 24000 -742.724 31.2404 416.743 -69.1671 -145.799 -41.697 196.277 -70.7254 -530.503 PRESSAVG: 24000 6.22385 -29.729 -2.87621 -29.729 5.49548 -15.0593 -2.87621 -15.0593 0.082385 GPRESSAVG: 24000 6.46221 -28.4589 -3.30937 -31.4058 4.69209 -16.0821 -5.01309 -15.355 -0.113814 TIMING: 24000 CPU: 230.914, 0.009637/step Wall: 230.914, 0.009637/step, 0.203448 hours remaining, 3792.765625 MB of memory in use. ENERGY: 24000 1857.1683 10382.5403 6828.2422 94.9459 -81439.6200 498.6196 0.0000 0.0000 24554.9173 -37223.1865 312.0471 -61778.1037 -36911.8904 309.4150 -500.4591 -473.0085 350336.1081 3.9339 3.6802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 233.741 LDB: ============== END OF LOAD BALANCING =============== 233.741 LDB: =============== DONE WITH MIGRATION ================ 233.742 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 234.12 LDB: Largest compute 2920 load 0.041766 is 12.6% of average load 0.332450 LDB: Average compute 0.011313 is 3.4% of average load 0.332450 LDB: TIME 234.122 LOAD: AVG 0.33245 MAX 0.365841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.77 MB LDB: TIME 234.125 LOAD: AVG 0.33245 MAX 0.365841 PROXIES: TOTAL 1119 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3792.77 MB LDB: TIME 234.129 LOAD: AVG 0.33245 MAX 0.350574 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3792.77 MB LDB: ============== END OF LOAD BALANCING =============== 234.132 LDB: =============== DONE WITH MIGRATION ================ 234.134 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 128.994 370.268 -83.5441 370.268 559.26 196.062 -83.5441 196.062 1400.51 GPRESSURE: 24500 258.947 276.221 -177.089 377.513 558.318 235.375 -78.3264 262.116 1221.19 PRESSAVG: 24500 -2.38226 1.12389 8.9678 1.12389 -8.80911 51.6096 8.9678 51.6096 2.05316 GPRESSAVG: 24500 -1.35121 -1.40497 9.08519 -0.00978006 -8.08532 51.3088 7.77547 51.195 0.637764 TIMING: 24500 CPU: 235.715, 0.00960277/step Wall: 235.715, 0.00960277/step, 0.201391 hours remaining, 3792.765625 MB of memory in use. ENERGY: 24500 1911.4235 10455.3019 6879.6478 80.4530 -81864.7152 756.8510 0.0000 0.0000 24359.0734 -37421.9645 309.5583 -61781.0379 -37308.3973 310.0447 696.2532 679.4835 348884.1250 -3.0461 -2.9329 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 106.294 -166.421 -167.817 -166.421 183.741 -378.732 -167.817 -378.732 18.0529 GPRESSURE: 25000 59.477 -167.813 -251.094 -3.02946 304.994 -432.366 9.12196 -185.729 62.3772 PRESSAVG: 25000 12.9431 -17.7023 -37.3112 -17.7023 10.2192 -11.2628 -37.3112 -11.2628 4.4243 GPRESSAVG: 25000 12.259 -17.3928 -37.0209 -17.8301 11.427 -11.0795 -39.4898 -9.94464 4.44638 TIMING: 25000 CPU: 240.492, 0.00955408/step Wall: 240.492, 0.00955408/step, 0.199043 hours remaining, 3792.765625 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 1929.7993 10502.5485 6923.1316 84.1577 -81746.8974 648.2949 0.0000 0.0000 24400.6572 -37258.3082 310.0867 -61658.9654 -37068.2319 309.0199 102.6958 142.2827 348842.7470 9.1955 9.3775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 -441.379 100.409 -105.413 100.409 -414.016 -91.7401 -105.413 -91.7401 163.049 GPRESSURE: 25500 -471.459 179.493 -74.0323 174.418 -307.38 -198.617 -248.47 -241.942 178.997 PRESSAVG: 25500 -0.754659 -3.31166 35.2302 -3.31166 2.04997 -66.9542 35.2302 -66.9542 -7.06976 GPRESSAVG: 25500 -2.08237 -2.7413 35.5381 -5.73388 2.60618 -68.9338 34.1018 -66.9756 -6.18841 TIMING: 25500 CPU: 245.274, 0.00956329/step Wall: 245.274, 0.00956329/step, 0.197907 hours remaining, 3792.765625 MB of memory in use. ENERGY: 25500 1885.9598 10475.7030 6960.3105 89.1639 -81501.5716 431.0286 0.0000 0.0000 24583.7260 -37075.6798 312.4132 -61659.4058 -36742.2370 310.1636 -230.7823 -199.9471 349868.3230 -1.9248 -1.8882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 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 LDB: ============= START OF LOAD BALANCING ============== 249.085 LDB: ============== END OF LOAD BALANCING =============== 249.085 LDB: =============== DONE WITH MIGRATION ================ 249.086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 249.476 LDB: Largest compute 166 load 0.041148 is 12.4% of average load 0.332994 LDB: Average compute 0.011294 is 3.4% of average load 0.332994 LDB: TIME 249.479 LOAD: AVG 0.332994 MAX 0.368468 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.77 MB LDB: TIME 249.481 LOAD: AVG 0.332994 MAX 0.368468 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3792.77 MB LDB: TIME 249.488 LOAD: AVG 0.332994 MAX 0.351104 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3792.77 MB LDB: ============== END OF LOAD BALANCING =============== 249.49 LDB: =============== DONE WITH MIGRATION ================ 249.495 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 170.063 -31.9466 -336.792 -31.9466 -522.467 -324.028 -336.792 -324.028 -649.588 GPRESSURE: 26000 182.023 -9.6978 -307.504 -127.079 -516.468 -451.64 -345.311 -260.765 -585.113 PRESSAVG: 26000 -6.32219 6.14653 -17.372 6.14653 12.3503 -34.6457 -17.372 -34.6457 3.19745 GPRESSAVG: 26000 -6.29522 3.19802 -18.5974 6.36731 13.4621 -35.1822 -17.6736 -35.1517 4.20065 TIMING: 26000 CPU: 250.09, 0.00963195/step Wall: 250.09, 0.00963195/step, 0.19799 hours remaining, 3798.765625 MB of memory in use. ENERGY: 26000 1885.7285 10494.0890 6868.9749 86.9798 -81367.5036 569.9857 0.0000 0.0000 24347.5947 -37114.1511 309.4124 -61461.7457 -36984.0473 310.5617 -333.9973 -306.5194 350589.8256 3.0752 3.7892 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 232.944 -9.59921 -511.587 -9.59921 497.936 5.55285 -511.587 5.55285 717.104 GPRESSURE: 26500 300.416 148.458 -435.128 -92.3902 450.52 153.888 -518.668 -142.677 782.013 PRESSAVG: 26500 -0.901674 -19.3067 -2.44852 -19.3067 -8.22631 -25.8582 -2.44852 -25.8582 8.10802 GPRESSAVG: 26500 0.333508 -18.9908 -1.37904 -18.8029 -8.98348 -24.2775 -0.691662 -26.1736 8.17118 TIMING: 26500 CPU: 254.843, 0.00950664/step Wall: 254.843, 0.00950664/step, 0.194094 hours remaining, 3798.765625 MB of memory in use. ENERGY: 26500 1908.6295 10466.2465 6923.2513 95.1521 -81708.2432 801.5375 0.0000 0.0000 24289.9407 -37223.4856 308.6797 -61513.4263 -36991.7319 309.6008 482.6614 510.9831 349348.8009 -0.3400 -0.1596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 -349.861 -209.126 12.648 -209.126 -23.5489 -356.119 12.648 -356.119 188.487 GPRESSURE: 27000 -397.965 -151.227 -94.3633 -118.092 173.569 -231.087 173.668 -249.332 65.4105 PRESSAVG: 27000 10.6785 -70.7081 -27.7701 -70.7081 2.14071 -17.2754 -27.7701 -17.2754 23.5972 GPRESSAVG: 27000 8.28156 -70.2848 -26.9204 -72.3864 1.15845 -17.1493 -28.5459 -18.3353 21.3588 TIMING: 27000 CPU: 259.564, 0.00944291/step Wall: 259.564, 0.00944291/step, 0.191481 hours remaining, 3798.765625 MB of memory in use. ENERGY: 27000 1915.8313 10428.8852 6858.4527 91.6902 -81568.2539 583.7527 0.0000 0.0000 24559.9675 -37129.6743 312.1113 -61689.6418 -36861.7762 309.9994 -61.6411 -52.9952 350172.7279 12.1388 10.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 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 LDB: ============= START OF LOAD BALANCING ============== 264.298 LDB: ============== END OF LOAD BALANCING =============== 264.298 LDB: =============== DONE WITH MIGRATION ================ 264.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 264.683 LDB: Largest compute 3017 load 0.044244 is 13.2% of average load 0.334259 LDB: Average compute 0.011303 is 3.4% of average load 0.334259 LDB: TIME 264.686 LOAD: AVG 0.334259 MAX 0.363089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3798.77 MB LDB: TIME 264.688 LOAD: AVG 0.334259 MAX 0.363089 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3798.77 MB LDB: TIME 264.693 LOAD: AVG 0.334259 MAX 0.352449 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3798.77 MB LDB: ============== END OF LOAD BALANCING =============== 264.696 LDB: =============== DONE WITH MIGRATION ================ 264.698 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 -151.907 -312.746 -170.803 -312.746 -169.264 -88.6489 -170.803 -88.6489 -41.3319 GPRESSURE: 27500 -89.5853 -161.474 -193.963 -345.174 -83.9369 2.85811 22.7914 -131.467 -92.5827 PRESSAVG: 27500 5.5232 -38.2823 45.289 -38.2823 8.65632 -51.6226 45.289 -51.6226 -12.2149 GPRESSAVG: 27500 8.71004 -39.3572 44.7531 -36.911 7.63615 -52.3137 45.1546 -52.1603 -12.2566 TIMING: 27500 CPU: 264.349, 0.00956825/step Wall: 264.349, 0.00956825/step, 0.192694 hours remaining, 3798.765625 MB of memory in use. ENERGY: 27500 1891.2266 10455.9641 6887.1837 88.4480 -81544.0777 644.4872 0.0000 0.0000 24433.2824 -37143.4858 310.5013 -61576.7682 -36931.7608 310.3915 -120.8343 -88.7016 349771.2466 0.6549 1.3632 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 -821.49 12.1036 162.419 12.1036 27.7587 -2.64524 162.419 -2.64524 -166.318 GPRESSURE: 28000 -660.023 -11.5624 135.192 13.3873 -32.7979 138.743 193.608 119.915 -210.217 PRESSAVG: 28000 15.6569 -36.1924 13.9407 -36.1924 5.84022 -94.2346 13.9407 -94.2346 23.122 GPRESSAVG: 28000 15.8354 -35.8019 14.5918 -34.5004 5.54128 -93.1957 13.7663 -93.8918 21.6975 TIMING: 28000 CPU: 269.134, 0.00957081/step Wall: 269.134, 0.00957081/step, 0.191416 hours remaining, 3798.765625 MB of memory in use. ENERGY: 28000 1978.1398 10468.8990 6879.2364 90.7129 -81654.5706 586.9607 0.0000 0.0000 24448.6670 -37201.9548 310.6968 -61650.6218 -37074.6224 310.5210 -320.0164 -301.0126 349703.0387 14.8731 14.3581 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 -93.7437 -363.356 184.497 -363.356 96.7603 270.38 184.497 270.38 173.595 GPRESSURE: 28500 -88.7056 -381.082 252.727 -369.7 137.948 204.726 28.4627 240.415 187.614 PRESSAVG: 28500 -4.2407 -100.49 -62.1594 -100.49 0.68201 -70.5374 -62.1594 -70.5374 6.76849 GPRESSAVG: 28500 -3.20163 -99.4639 -61.262 -98.1265 2.34782 -71.9236 -62.4792 -71.1008 6.53924 TIMING: 28500 CPU: 273.938, 0.00960779/step Wall: 273.938, 0.00960779/step, 0.190821 hours remaining, 3798.765625 MB of memory in use. ENERGY: 28500 1893.8316 10421.4129 6866.7105 93.0836 -81753.6640 740.6193 0.0000 0.0000 24366.3377 -37371.6684 309.6506 -61738.0061 -37189.1737 309.5419 58.8705 78.9519 349504.4623 1.0699 1.8951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 279.608 LDB: ============== END OF LOAD BALANCING =============== 279.608 LDB: =============== DONE WITH MIGRATION ================ 279.609 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 279.989 LDB: Largest compute 3017 load 0.042023 is 12.7% of average load 0.331430 LDB: Average compute 0.011260 is 3.4% of average load 0.331430 LDB: TIME 279.993 LOAD: AVG 0.33143 MAX 0.36287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3798.77 MB LDB: TIME 279.994 LOAD: AVG 0.33143 MAX 0.36287 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3798.77 MB LDB: TIME 279.999 LOAD: AVG 0.33143 MAX 0.349493 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3798.77 MB LDB: ============== END OF LOAD BALANCING =============== 280.001 LDB: =============== DONE WITH MIGRATION ================ 280.004 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 254.926 -32.7084 -7.05937 -32.7084 -639.633 228.568 -7.05937 228.568 -445.324 GPRESSURE: 29000 278.565 -251.49 -108.11 -28.7035 -577.622 317.89 39.8922 138.15 -485.503 PRESSAVG: 29000 12.8306 -77.0961 7.03037 -77.0961 6.35202 -17.021 7.03037 -17.021 -8.62508 GPRESSAVG: 29000 12.8195 -77.7032 8.02425 -77.1147 6.96019 -18.0541 5.48469 -15.8889 -7.44773 TIMING: 29000 CPU: 278.709, 0.00954209/step Wall: 278.709, 0.00954209/step, 0.188191 hours remaining, 3804.765625 MB of memory in use. ENERGY: 29000 1967.4738 10402.5162 6932.1417 94.5803 -81672.8386 800.4037 0.0000 0.0000 24271.9340 -37203.7889 308.4509 -61475.7229 -37123.7392 309.8972 -276.6768 -261.5202 349618.0348 3.5192 4.1107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 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 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 -352.411 -116.689 77.5618 -116.689 -3.284 234.994 77.5618 234.994 -567.135 GPRESSURE: 29500 -297.09 -96.0782 231.971 23.0601 43.4154 180.515 24.3552 226.118 -572.315 PRESSAVG: 29500 -3.30303 -68.6419 -26.0919 -68.6419 -1.80774 -55.7894 -26.0919 -55.7894 -1.8011 GPRESSAVG: 29500 -3.05791 -68.5771 -25.9733 -69.2522 -1.45644 -58.3507 -23.984 -56.1955 -3.82617 TIMING: 29500 CPU: 283.446, 0.00947334/step Wall: 283.446, 0.00947334/step, 0.18552 hours remaining, 3804.765625 MB of memory in use. ENERGY: 29500 1883.4736 10428.7911 6887.3221 96.5036 -81310.3373 505.2197 0.0000 0.0000 24276.4730 -37232.5542 308.5086 -61509.0272 -37082.6129 309.4452 -307.6103 -275.3297 350489.0244 -2.3040 -2.7802 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 1134.78 -399.033 223.446 -399.033 293.094 -53.4198 223.446 -53.4198 212.255 GPRESSURE: 30000 1154.04 -340.067 183.692 -409.497 219.191 37.1702 79.5663 115.184 268.052 PRESSAVG: 30000 1.36245 -42.5045 6.0521 -42.5045 11.0638 20.6145 6.0521 20.6145 6.62223 GPRESSAVG: 30000 0.57334 -42.1673 6.47393 -42.9719 10.6324 21.0609 5.54125 20.483 6.59353 TIMING: 30000 CPU: 288.211, 0.00953024/step Wall: 288.211, 0.00953024/step, 0.18531 hours remaining, 3804.765625 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 1890.5152 10357.7549 6910.1986 89.5517 -81463.2379 639.6933 0.0000 0.0000 24356.8541 -37218.6702 309.5301 -61575.5242 -37160.8315 310.0834 546.7102 547.0929 348469.4693 6.3495 5.9331 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 -255.209 -55.8688 -38.3175 -55.8688 -147.784 147.343 -38.3175 147.343 663.875 GPRESSURE: 30500 -154.988 24.8725 -61.5899 -250.433 -145.118 67.7803 -42.0086 107.96 611.81 PRESSAVG: 30500 4.56697 -10.6178 26.1852 -10.6178 1.20156 19.1611 26.1852 19.1611 2.27155 GPRESSAVG: 30500 5.68122 -11.7879 24.3057 -11.0523 0.358896 20.3937 27.4877 17.7608 0.136302 TIMING: 30500 CPU: 292.971, 0.00951968/step Wall: 292.971, 0.00951967/step, 0.183783 hours remaining, 3804.765625 MB of memory in use. ENERGY: 30500 1901.9612 10462.8351 6883.4672 100.7209 -81148.6151 404.6105 0.0000 0.0000 24134.7696 -37260.2505 306.7078 -61395.0201 -37107.7881 309.7057 86.9604 103.9012 350603.0377 2.6800 2.0588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 294.842 LDB: ============== END OF LOAD BALANCING =============== 294.842 LDB: =============== DONE WITH MIGRATION ================ 294.844 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 295.223 LDB: Largest compute 135 load 0.040440 is 12.1% of average load 0.333561 LDB: Average compute 0.011276 is 3.4% of average load 0.333561 LDB: TIME 295.226 LOAD: AVG 0.333561 MAX 0.362323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.77 MB LDB: TIME 295.228 LOAD: AVG 0.333561 MAX 0.362323 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3804.77 MB LDB: TIME 295.232 LOAD: AVG 0.333561 MAX 0.351656 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3804.77 MB LDB: ============== END OF LOAD BALANCING =============== 295.234 LDB: =============== DONE WITH MIGRATION ================ 295.236 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 368.37 -110.527 10.0787 -110.527 -324.01 14.8063 10.0787 14.8063 -13.6937 GPRESSURE: 31000 271.407 59.6978 -32.237 58.5201 -281.655 151.302 -311.294 122.766 139.591 PRESSAVG: 31000 2.37348 -18.6563 -49.2476 -18.6563 4.92021 11.8313 -49.2476 11.8313 4.11983 GPRESSAVG: 31000 2.97045 -14.3041 -48.6246 -19.1314 3.74503 12.5615 -50.1368 11.086 3.79721 TIMING: 31000 CPU: 297.73, 0.00951811/step Wall: 297.73, 0.00951811/step, 0.18243 hours remaining, 3810.765625 MB of memory in use. ENERGY: 31000 1872.8696 10320.8563 6867.9041 94.7346 -81619.7542 719.9281 0.0000 0.0000 24373.0268 -37370.4347 309.7356 -61743.4616 -37256.2293 309.3830 10.2221 43.1144 349608.0237 3.8045 3.5042 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 -137.713 27.0302 -78.6853 27.0302 238.837 48.9348 -78.6853 48.9348 485.114 GPRESSURE: 31500 -42.708 -27.1147 -116.546 -12.1149 246.816 199.126 56.4623 -5.67405 492.24 PRESSAVG: 31500 -2.33819 -83.8495 -68.3074 -83.8495 1.5819 51.4379 -68.3074 51.4379 9.96496 GPRESSAVG: 31500 -2.24103 -84.0746 -67.4875 -84.5423 2.77395 52.0493 -68.284 50.6499 8.61114 TIMING: 31500 CPU: 302.495, 0.00953116/step Wall: 302.495, 0.00953116/step, 0.181357 hours remaining, 3810.765625 MB of memory in use. ENERGY: 31500 1832.2931 10354.8522 6858.3174 98.9561 -81462.6623 647.9777 0.0000 0.0000 24503.8525 -37166.4132 311.3981 -61670.2657 -36963.1104 309.0021 195.4129 232.1161 349586.0126 3.0696 3.0480 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 -368.397 -49.114 -305.095 -49.114 -253.409 -163.864 -305.095 -163.864 570.179 GPRESSURE: 32000 -166.216 -36.1535 -233.779 -161.012 -140.374 -82.95 -322.423 -204.641 340.371 PRESSAVG: 32000 5.51047 -12.7303 -3.88877 -12.7303 2.59132 -54.7568 -3.88877 -54.7568 -3.05542 GPRESSAVG: 32000 6.62802 -13.8795 -4.96018 -15.1085 2.01994 -54.4223 -2.06526 -52.7161 -2.16962 TIMING: 32000 CPU: 307.246, 0.00950125/step Wall: 307.246, 0.00950125/step, 0.179468 hours remaining, 3810.765625 MB of memory in use. ENERGY: 32000 1905.9618 10402.5906 6881.4604 90.3640 -81338.2355 621.3216 0.0000 0.0000 24281.2083 -37155.3286 308.5688 -61436.5369 -37016.9459 310.0934 -17.2089 11.2603 350380.7445 1.6821 2.1594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 310.058 LDB: ============== END OF LOAD BALANCING =============== 310.058 LDB: =============== DONE WITH MIGRATION ================ 310.059 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 310.433 LDB: Largest compute 150 load 0.043471 is 13.0% of average load 0.333515 LDB: Average compute 0.011288 is 3.4% of average load 0.333515 LDB: TIME 310.437 LOAD: AVG 0.333515 MAX 0.365161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.77 MB LDB: TIME 310.438 LOAD: AVG 0.333515 MAX 0.365161 PROXIES: TOTAL 1120 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3810.77 MB LDB: TIME 310.442 LOAD: AVG 0.333515 MAX 0.35135 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3810.77 MB LDB: ============== END OF LOAD BALANCING =============== 310.446 LDB: =============== DONE WITH MIGRATION ================ 310.448 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 -359.404 99.2458 -322.149 99.2458 -111.658 182.622 -322.149 182.622 262.29 GPRESSURE: 32500 -381.694 122.622 -184.524 57.1683 -47.1138 256.795 -297.124 115.37 257.093 PRESSAVG: 32500 -2.76624 12.3761 -20.1853 12.3761 4.65203 -27.0955 -20.1853 -27.0955 4.21664 GPRESSAVG: 32500 -2.33265 11.9306 -19.5122 14.3011 5.53044 -26.6392 -20.7495 -27.8872 2.84679 TIMING: 32500 CPU: 312.014, 0.00953642/step Wall: 312.014, 0.00953642/step, 0.178808 hours remaining, 3810.765625 MB of memory in use. ENERGY: 32500 1934.0194 10296.6513 6879.6928 103.9473 -81273.7469 619.8618 0.0000 0.0000 24420.5239 -37019.0503 310.3392 -61439.5742 -36861.8489 310.2957 -69.5903 -57.2384 350734.4217 2.0341 2.0149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 128.281 -68.4257 -61.4902 -68.4257 507.533 367.97 -61.4902 367.97 4.83346 GPRESSURE: 33000 36.6066 241.314 81.4202 -93.2696 504.011 330.683 -77.1455 414.963 154.101 PRESSAVG: 33000 -7.92706 -32.644 8.0384 -32.644 -8.06283 -32.4848 8.0384 -32.4848 -1.35 GPRESSAVG: 33000 -7.994 -33.4564 8.69315 -32.5988 -9.44688 -34.9561 9.23304 -33.7237 -2.13567 TIMING: 33000 CPU: 316.731, 0.00943417/step Wall: 316.731, 0.00943417/step, 0.17558 hours remaining, 3810.765625 MB of memory in use. ENERGY: 33000 1854.2399 10295.1361 6954.3362 88.5114 -81517.5614 759.6718 0.0000 0.0000 24450.2637 -37115.4023 310.7171 -61565.6660 -36965.3101 309.8495 213.5491 231.5730 351213.8236 -5.7800 -6.5255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -322.314 -15.3864 122.098 -15.3864 -200.408 -295.384 122.098 -295.384 -428.299 GPRESSURE: 33500 -375.432 -32.0641 319.599 -94.2494 -125.675 -295.853 -68.3241 -383.83 -362.089 PRESSAVG: 33500 -5.8639 -5.11337 -2.61481 -5.11337 -8.85259 26.5786 -2.61481 26.5786 -4.41307 GPRESSAVG: 33500 -8.45211 -5.35259 -3.96636 -5.51269 -8.49165 26.1854 -1.99275 24.4248 -6.20859 TIMING: 33500 CPU: 321.469, 0.00947494/step Wall: 321.469, 0.00947494/step, 0.175023 hours remaining, 3810.765625 MB of memory in use. ENERGY: 33500 1907.7375 10469.1921 6971.3093 89.6331 -81605.3819 744.4838 0.0000 0.0000 24547.3185 -36875.7076 311.9505 -61423.0261 -36592.6913 309.6451 -317.0071 -287.7321 352092.8979 -6.3765 -7.7174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 325.235 LDB: ============== END OF LOAD BALANCING =============== 325.236 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 325.237 LDB: ============= START OF LOAD BALANCING ============== 325.614 LDB: Largest compute 3017 load 0.040930 is 12.3% of average load 0.331674 LDB: Average compute 0.011280 is 3.4% of average load 0.331674 LDB: TIME 325.618 LOAD: AVG 0.331674 MAX 0.364542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.77 MB LDB: TIME 325.62 LOAD: AVG 0.331674 MAX 0.364542 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3810.77 MB LDB: TIME 325.622 LOAD: AVG 0.331674 MAX 0.349648 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3810.77 MB LDB: ============== END OF LOAD BALANCING =============== 325.625 LDB: =============== DONE WITH MIGRATION ================ 325.629 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 45.1709 122.321 -442.187 122.321 308.089 -73.8622 -442.187 -73.8622 575.804 GPRESSURE: 34000 190.698 184.001 -429.984 72.3608 303.878 -140.035 -554.166 155.675 538.207 PRESSAVG: 34000 -7.50935 -21.8503 -36.6103 -21.8503 12.4061 -45.173 -36.6103 -45.173 2.87949 GPRESSAVG: 34000 -7.37626 -22.5879 -38.7064 -22.3089 10.651 -46.081 -37.5243 -41.9198 3.60545 TIMING: 34000 CPU: 326.235, 0.00953326/step Wall: 326.235, 0.00953326/step, 0.174777 hours remaining, 3810.765625 MB of memory in use. ENERGY: 34000 1854.4298 10573.1365 6946.8594 98.4136 -81286.7963 623.2968 0.0000 0.0000 24531.4984 -36659.1618 311.7495 -61190.6602 -36418.0953 310.8965 309.6881 344.2612 351447.0396 2.5921 2.2934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 -445.363 -217.473 -109.047 -217.473 -222.95 -131.66 -109.047 -131.66 -424.931 GPRESSURE: 34500 -398.936 -241.324 -157.18 -117.629 -185.523 -114.182 -65.5471 -112.035 -494.274 PRESSAVG: 34500 7.63364 -18.056 -44.2801 -18.056 -6.4627 -17.6358 -44.2801 -17.6358 4.91197 GPRESSAVG: 34500 7.99827 -17.1859 -43.3538 -18.9797 -4.99283 -17.8982 -43.6905 -17.409 3.89567 TIMING: 34500 CPU: 330.943, 0.0094162/step Wall: 330.943, 0.0094162/step, 0.171323 hours remaining, 3810.765625 MB of memory in use. ENERGY: 34500 1916.7265 10312.6243 6868.6587 91.8526 -81241.2106 571.0957 0.0000 0.0000 24698.1942 -36782.0586 313.8679 -61480.2528 -36505.0358 310.8950 -364.4147 -359.5774 351231.0546 2.0276 2.3004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 -245.457 22.2971 -133.703 22.2971 -168.81 61.5442 -133.703 61.5442 243.522 GPRESSURE: 35000 -155.921 -196.455 -88.5545 -78.7314 -140.132 65.0487 -215.83 -97.1421 92.2587 PRESSAVG: 35000 0.0634896 -27.7223 -40.0755 -27.7223 -5.81362 -24.4267 -40.0755 -24.4267 -4.19242 GPRESSAVG: 35000 -0.863171 -29.0084 -40.3194 -25.8889 -5.16213 -24.7055 -39.7522 -26.3984 -5.16277 TIMING: 35000 CPU: 335.673, 0.00945873/step Wall: 335.673, 0.00945873/step, 0.170783 hours remaining, 3810.765625 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 1930.3209 10458.1606 6984.8557 105.5278 -82120.3771 997.6691 0.0000 0.0000 24232.3769 -37411.4659 307.9482 -61643.8429 -37329.9507 310.8292 -56.9149 -67.9314 351346.3353 -3.3142 -3.7294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 340.373 LDB: ============== END OF LOAD BALANCING =============== 340.374 LDB: =============== DONE WITH MIGRATION ================ 340.375 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 340.752 LDB: Largest compute 166 load 0.043074 is 13.0% of average load 0.332394 LDB: Average compute 0.011273 is 3.4% of average load 0.332394 LDB: TIME 340.755 LOAD: AVG 0.332394 MAX 0.360246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.77 MB LDB: TIME 340.757 LOAD: AVG 0.332394 MAX 0.360246 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3810.77 MB LDB: TIME 340.761 LOAD: AVG 0.332394 MAX 0.350528 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3810.77 MB LDB: ============== END OF LOAD BALANCING =============== 340.764 LDB: =============== DONE WITH MIGRATION ================ 340.766 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 27.3506 143.975 -19.7796 143.975 87.3029 308.367 -19.7796 308.367 -120.519 GPRESSURE: 35500 104.323 183.501 -79.4347 233.293 12.6869 346.101 198.757 257.461 -48.9543 PRESSAVG: 35500 -9.64107 -7.72215 46.7979 -7.72215 1.88893 -1.30386 46.7979 -1.30386 -2.37826 GPRESSAVG: 35500 -9.73002 -5.00945 48.7625 -8.06662 2.02234 -2.39999 47.704 -0.750508 -2.33693 TIMING: 35500 CPU: 340.43, 0.00951386/step Wall: 340.43, 0.00951386/step, 0.170457 hours remaining, 3810.765625 MB of memory in use. ENERGY: 35500 1881.3134 10372.2499 6902.7290 101.9726 -81495.6658 744.6296 0.0000 0.0000 24381.7816 -37110.9898 309.8469 -61492.7713 -36947.4925 309.6461 -1.9553 22.6852 351743.2377 -3.3768 -3.3482 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 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 36.1737 10.4932 36.2238 10.4932 388.974 -70.9179 36.2238 -70.9179 301.656 GPRESSURE: 36000 8.69954 -77.7237 53.6536 29.1089 357.181 -175.16 -27.6668 -31.5887 466.176 PRESSAVG: 36000 5.50553 -55.9614 -1.75686 -55.9614 -7.92484 22.3313 -1.75686 22.3313 4.60692 GPRESSAVG: 36000 6.96281 -55.2377 -1.04882 -56.5662 -9.36465 22.9022 -0.334538 25.1589 5.65986 TIMING: 36000 CPU: 345.204, 0.0095495/step Wall: 345.204, 0.0095495/step, 0.169769 hours remaining, 3810.765625 MB of memory in use. ENERGY: 36000 1871.8160 10381.4987 6867.2964 90.6175 -81660.1320 790.6656 0.0000 0.0000 24270.5855 -37387.6523 308.4338 -61658.2378 -37277.1569 308.9374 242.2678 277.3521 350552.2661 0.7292 1.0860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 66.6952 7.5428 115.552 7.5428 259.622 -169.945 115.552 -169.945 -184.835 GPRESSURE: 36500 62.1819 -102.267 22.6082 78.3202 157.347 -106.057 115.156 -192.974 -36.5015 PRESSAVG: 36500 -6.54243 -9.99335 -32.0538 -9.99335 -14.7448 -22.1465 -32.0538 -22.1465 -1.06464 GPRESSAVG: 36500 -5.7501 -9.59264 -32.0505 -8.9913 -13.9741 -22.5884 -31.4552 -22.8826 -1.01868 TIMING: 36500 CPU: 349.929, 0.00944875/step Wall: 349.929, 0.00944875/step, 0.166665 hours remaining, 3810.765625 MB of memory in use. ENERGY: 36500 1937.3168 10440.2425 6849.4410 88.2834 -81596.1750 648.5098 0.0000 0.0000 24388.5187 -37243.8628 309.9325 -61632.3815 -37100.9039 307.8570 47.1608 61.0092 349400.9690 -7.4506 -6.9143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 355.603 LDB: ============== END OF LOAD BALANCING =============== 355.603 LDB: =============== DONE WITH MIGRATION ================ 355.604 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 355.985 LDB: Largest compute 2986 load 0.043684 is 13.1% of average load 0.332782 LDB: Average compute 0.011269 is 3.4% of average load 0.332782 LDB: TIME 355.988 LOAD: AVG 0.332782 MAX 0.359974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.77 MB LDB: TIME 355.99 LOAD: AVG 0.332782 MAX 0.359974 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3810.77 MB LDB: TIME 355.992 LOAD: AVG 0.332782 MAX 0.350895 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3810.77 MB LDB: ============== END OF LOAD BALANCING =============== 355.994 LDB: =============== DONE WITH MIGRATION ================ 355.997 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 375.29 -91.9421 -92.8618 -91.9421 455.405 -48.9466 -92.8618 -48.9466 202.181 GPRESSURE: 37000 441.353 -175.487 -172.741 -76.0148 336.026 -73.7007 22.9235 0.737579 238.378 PRESSAVG: 37000 3.37355 1.88196 -7.00755 1.88196 -1.70872 -25.2873 -7.00755 -25.2873 -8.38919 GPRESSAVG: 37000 2.10837 -0.195291 -7.99338 1.75945 -3.19936 -26.1733 -5.39642 -26.4995 -8.56586 TIMING: 37000 CPU: 354.708, 0.00955779/step Wall: 354.708, 0.00955779/step, 0.167261 hours remaining, 3810.765625 MB of memory in use. ENERGY: 37000 1925.4710 10352.7217 6860.1560 91.7747 -81748.0545 837.6751 0.0000 0.0000 24552.0877 -37128.1683 312.0111 -61680.2560 -36978.4744 309.9967 344.2922 338.5860 349267.4840 -2.2415 -3.2190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 -521.327 -283.635 -107.471 -283.635 -345.503 445.702 -107.471 445.702 -285.785 GPRESSURE: 37500 -416.553 -150.208 13.0379 -337.336 -358.581 503.591 53.5156 265.89 -289 PRESSAVG: 37500 14.4621 -3.26852 40.5237 -3.26852 -7.9313 -8.56319 40.5237 -8.56319 2.25205 GPRESSAVG: 37500 15.6422 -3.52071 40.9124 -5.46837 -5.98258 -8.8583 41.5312 -10.2456 1.78402 TIMING: 37500 CPU: 359.478, 0.00954154/step Wall: 359.478, 0.00954154/step, 0.165652 hours remaining, 3810.765625 MB of memory in use. ENERGY: 37500 1970.6266 10375.4357 6874.1345 88.0541 -81625.5587 654.8496 0.0000 0.0000 24386.1732 -37276.2851 309.9027 -61662.4583 -37068.5265 309.7397 -384.2050 -354.7116 349873.6539 2.9276 3.8146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38000 TO 310 KELVIN. PRESSURE: 38000 -532.241 13.2964 46.5303 13.2964 -503.612 120.621 46.5303 120.621 -588.631 GPRESSURE: 38000 -576.895 27.7217 70.4112 8.14481 -459.11 121.288 -15.9502 200.752 -565.963 PRESSAVG: 38000 8.09521 -39.6536 10.143 -39.6536 -6.38189 18.1225 10.143 18.1225 4.94589 GPRESSAVG: 38000 9.00886 -40.6515 10.1318 -40.4606 -5.36418 18.3725 10.612 18.6403 5.14084 TIMING: 38000 CPU: 364.239, 0.00952082/step Wall: 364.239, 0.00952083/step, 0.16397 hours remaining, 3810.765625 MB of memory in use. ENERGY: 38000 1931.1176 10542.5958 6907.3589 84.1276 -81543.3195 510.9822 0.0000 0.0000 24439.1392 -37127.9982 310.5758 -61567.1374 -36967.8421 309.4990 -541.4947 -533.9891 349330.3352 2.2197 2.9285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 223.952 -25.7816 158.63 -25.7816 306.696 311.463 158.63 311.463 276.12 GPRESSURE: 38500 157.297 258.764 97.6289 -15.221 359.207 138.271 54.3154 396.641 368.93 PRESSAVG: 38500 -15.7261 -9.19804 25.0744 -9.19804 -3.5554 22.8872 25.0744 22.8872 11.7948 GPRESSAVG: 38500 -14.7179 -7.06022 25.1566 -10.0541 -5.09584 25.0053 23.1224 23.0894 11.5812 TIMING: 38500 CPU: 369.044, 0.00961105/step Wall: 369.044, 0.00961105/step, 0.164189 hours remaining, 3810.765625 MB of memory in use. ENERGY: 38500 1856.6845 10414.7896 6818.6806 79.2276 -81714.1650 697.9391 0.0000 0.0000 24340.4561 -37506.3875 309.3217 -61846.8436 -37365.2962 308.9037 268.9228 295.1447 348983.0338 -2.4956 -2.7442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 370.918 LDB: ============== END OF LOAD BALANCING =============== 370.919 LDB: =============== DONE WITH MIGRATION ================ 370.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 371.309 LDB: Largest compute 166 load 0.041293 is 12.4% of average load 0.333797 LDB: Average compute 0.011302 is 3.4% of average load 0.333797 LDB: TIME 371.313 LOAD: AVG 0.333797 MAX 0.372408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.77 MB LDB: TIME 371.314 LOAD: AVG 0.333797 MAX 0.372408 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3810.77 MB LDB: TIME 371.321 LOAD: AVG 0.333797 MAX 0.352021 PROXIES: TOTAL 1116 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3810.77 MB LDB: ============== END OF LOAD BALANCING =============== 371.323 LDB: =============== DONE WITH MIGRATION ================ 371.326 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 -62.6631 57.9039 22.155 57.9039 285.196 190.052 22.155 190.052 575.92 GPRESSURE: 39000 -20.0697 -52.0797 111.773 126.418 377.348 139.441 -95.7111 135.51 470.117 PRESSAVG: 39000 -5.16637 -87.3734 75.0821 -87.3734 7.001 9.65711 75.0821 9.65711 8.17398 GPRESSAVG: 39000 -4.60512 -87.2273 74.5139 -85.5233 6.22245 7.85362 75.7429 9.7979 8.40681 TIMING: 39000 CPU: 373.827, 0.00956469/step Wall: 373.827, 0.00956469/step, 0.162068 hours remaining, 3810.765625 MB of memory in use. ENERGY: 39000 1941.2762 10544.8263 6956.9014 91.4271 -81682.7547 790.4372 0.0000 0.0000 24416.3116 -36941.5749 310.2857 -61357.8865 -36654.0150 309.5599 266.1510 275.7984 348929.6809 3.3362 3.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 16.3725 148.917 52.126 148.917 266.927 313.216 52.126 313.216 101.252 GPRESSURE: 39500 -6.03009 193.308 -54.9158 -84.1845 289.496 172.612 -20.8242 237.981 139.93 PRESSAVG: 39500 -16.8342 -30.6122 4.57694 -30.6122 -5.92593 -19.8758 4.57694 -19.8758 2.71704 GPRESSAVG: 39500 -16.4839 -29.8348 7.72242 -31.9505 -5.67948 -17.1327 1.89598 -19.8839 2.27016 TIMING: 39500 CPU: 378.599, 0.00954543/step Wall: 378.599, 0.00954543/step, 0.160416 hours remaining, 3810.765625 MB of memory in use. ENERGY: 39500 1906.5245 10404.4272 6899.3851 88.2775 -81502.2191 606.0279 0.0000 0.0000 24235.6593 -37361.9176 307.9899 -61597.5770 -37344.8794 310.3224 128.1839 141.1319 349989.7416 -6.6810 -6.6311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40000 TO 310 KELVIN. PRESSURE: 40000 -155.796 217.869 -371.073 217.869 -268.705 3.95834 -371.073 3.95834 397.007 GPRESSURE: 40000 -186.47 166.449 -315.298 274.443 -152.395 -89.0092 -261.379 -4.60412 391.091 PRESSAVG: 40000 -2.0195 -53.5662 -5.40519 -53.5662 12.1141 -57.3039 -5.40519 -57.3039 -12.35 GPRESSAVG: 40000 -2.03782 -53.4888 -4.46908 -52.4904 11.4402 -58.1136 -4.70428 -54.2771 -12.3844 TIMING: 40000 CPU: 383.346, 0.00949362/step Wall: 383.346, 0.00949363/step, 0.158227 hours remaining, 3810.765625 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 1933.1839 10384.4577 6910.4984 90.7645 -81721.3770 693.5454 0.0000 0.0000 24395.5878 -37313.3393 310.0223 -61708.9271 -37163.7987 308.8055 -9.1648 17.4087 349728.7605 -0.7518 -0.9940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 386.161 LDB: ============== END OF LOAD BALANCING =============== 386.161 LDB: =============== DONE WITH MIGRATION ================ 386.162 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 386.538 LDB: Largest compute 166 load 0.044061 is 13.2% of average load 0.332801 LDB: Average compute 0.011289 is 3.4% of average load 0.332801 LDB: TIME 386.542 LOAD: AVG 0.332801 MAX 0.362953 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.77 MB LDB: TIME 386.544 LOAD: AVG 0.332801 MAX 0.362953 PROXIES: TOTAL 1116 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3810.77 MB LDB: TIME 386.548 LOAD: AVG 0.332801 MAX 0.350883 PROXIES: TOTAL 1116 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3810.77 MB LDB: ============== END OF LOAD BALANCING =============== 386.55 LDB: =============== DONE WITH MIGRATION ================ 386.553 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 -72.766 398.965 279.585 398.965 486.148 -160.88 279.585 -160.88 -137.288 GPRESSURE: 40500 -10.0786 348.749 341.386 364.912 396.846 -371.96 208.525 -248.618 -48.137 PRESSAVG: 40500 6.2141 -43.2529 -35.6435 -43.2529 -1.67994 -7.81451 -35.6435 -7.81451 10.5675 GPRESSAVG: 40500 5.7895 -43.3371 -37.0264 -43.6178 -1.60091 -7.10557 -35.536 -6.50864 11.4698 TIMING: 40500 CPU: 388.119, 0.00954587/step Wall: 388.119, 0.00954587/step, 0.157772 hours remaining, 3810.765625 MB of memory in use. ENERGY: 40500 1924.3192 10429.3256 6926.4788 93.8564 -81508.0532 584.6974 0.0000 0.0000 24528.1908 -37021.1850 311.7074 -61549.3758 -36706.7162 309.1117 92.0314 112.8769 350254.1834 5.0339 5.2195 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 -511.367 38.7028 10.4935 38.7028 -155.388 -100.993 10.4935 -100.993 -488.331 GPRESSURE: 41000 -488.426 154.482 -1.84738 -46.2386 -117.626 -169.312 -10.4861 -140.951 -388.275 PRESSAVG: 41000 -3.75629 -41.5626 -49.8836 -41.5626 12.094 -82.8744 -49.8836 -82.8744 0.335644 GPRESSAVG: 41000 -3.95487 -38.9538 -48.6352 -41.2676 11.1111 -81.6319 -51.0881 -82.7121 0.535413 TIMING: 41000 CPU: 392.884, 0.00952943/step Wall: 392.884, 0.00952943/step, 0.156177 hours remaining, 3810.765625 MB of memory in use. ENERGY: 41000 1935.0999 10472.3906 6872.4840 92.9121 -81385.2859 692.8728 0.0000 0.0000 24430.8396 -36888.6870 310.4703 -61319.5266 -36724.0439 310.6772 -385.0287 -331.4425 350285.7204 2.8911 2.5639 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 304.688 -415.622 -68.0965 -415.622 565.808 -221.556 -68.0965 -221.556 461.361 GPRESSURE: 41500 475.578 -334.832 -66.1882 -352.373 488.595 -376.875 -24.5737 -157.182 441.172 PRESSAVG: 41500 -3.39977 -42.2427 -21.9232 -42.2427 -4.52106 -10.3957 -21.9232 -10.3957 4.66814 GPRESSAVG: 41500 -4.20851 -41.0488 -20.5837 -41.5831 -6.83997 -8.80507 -22.6907 -9.82293 4.76878 TIMING: 41500 CPU: 397.635, 0.00950157/step Wall: 397.635, 0.00950157/step, 0.154401 hours remaining, 3810.765625 MB of memory in use. ENERGY: 41500 1920.5217 10510.3164 6906.5652 88.5897 -81626.2979 857.6846 0.0000 0.0000 24388.7183 -36953.9021 309.9350 -61342.6203 -36778.5792 311.0148 443.9524 468.4483 349590.8376 -1.0842 -2.0932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 401.396 LDB: ============== END OF LOAD BALANCING =============== 401.396 LDB: =============== DONE WITH MIGRATION ================ 401.397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 401.78 LDB: Largest compute 150 load 0.044046 is 13.2% of average load 0.334338 LDB: Average compute 0.011308 is 3.4% of average load 0.334338 LDB: TIME 401.782 LOAD: AVG 0.334338 MAX 0.373389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.77 MB LDB: TIME 401.785 LOAD: AVG 0.334338 MAX 0.373389 PROXIES: TOTAL 1116 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3810.77 MB LDB: TIME 401.789 LOAD: AVG 0.334338 MAX 0.352382 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3810.77 MB LDB: ============== END OF LOAD BALANCING =============== 401.791 LDB: =============== DONE WITH MIGRATION ================ 401.794 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 -138.767 122.964 -142.525 122.964 -67.9504 -279.016 -142.525 -279.016 -519.673 GPRESSURE: 42000 -229.129 28.6474 -144.245 78.1178 -58.2202 -188.22 -175.178 -480.227 -448.235 PRESSAVG: 42000 -5.07228 -57.8641 34.0057 -57.8641 0.550026 -9.24244 34.0057 -9.24244 -19.4745 GPRESSAVG: 42000 -5.81717 -58.0434 34.0103 -56.5304 1.56893 -10.1252 34.6042 -9.72455 -18.3952 TIMING: 42000 CPU: 402.38, 0.00949007/step Wall: 402.38, 0.00949007/step, 0.152896 hours remaining, 3810.765625 MB of memory in use. ENERGY: 42000 1896.2025 10454.4038 6864.7301 85.3850 -81304.6045 482.2288 0.0000 0.0000 24493.9037 -37027.7506 311.2717 -61521.6544 -36880.4903 309.9251 -242.1301 -245.1946 350927.6219 -7.9989 -7.5478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 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 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 697.954 -146.829 120.281 -146.829 242.454 11.2779 120.281 11.2779 -231.504 GPRESSURE: 42500 697.802 -240.592 -50.4127 -79.3479 322.846 -44.5721 5.31921 -2.25488 -238.779 PRESSAVG: 42500 -3.08127 -67.3103 12.6108 -67.3103 -8.01901 52.2637 12.6108 52.2637 -1.90662 GPRESSAVG: 42500 -1.5207 -68.1368 10.6262 -68.0604 -6.77741 52.5519 13.5715 52.0108 -3.22211 TIMING: 42500 CPU: 407.154, 0.00954874/step Wall: 407.154, 0.00954874/step, 0.152515 hours remaining, 3810.765625 MB of memory in use. ENERGY: 42500 1903.3994 10468.7591 6889.8590 81.9181 -81695.3602 804.7588 0.0000 0.0000 24496.1159 -37050.5498 311.2998 -61546.6657 -36927.7434 309.7927 236.3012 260.6232 349285.7833 -4.3356 -3.8401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 -401.527 36.7045 -198.459 36.7045 335.17 -354.646 -198.459 -354.646 52.2116 GPRESSURE: 43000 -459.319 152.157 -90.874 -44.1859 249.499 -289.066 -213.976 -404.769 193.502 PRESSAVG: 43000 5.54417 -24.6779 20.8513 -24.6779 1.62171 -17.0168 20.8513 -17.0168 14.0001 GPRESSAVG: 43000 6.32772 -22.6786 19.2222 -24.159 1.10669 -16.4093 22.199 -19.9462 13.0593 TIMING: 43000 CPU: 411.903, 0.00949706/step Wall: 411.903, 0.00949706/step, 0.15037 hours remaining, 3810.765625 MB of memory in use. ENERGY: 43000 1884.0335 10434.6859 6904.0685 81.8175 -81581.1917 561.3981 0.0000 0.0000 24206.1798 -37509.0084 307.6153 -61715.1882 -37494.5683 310.3036 -4.7152 -5.4392 349827.6905 7.0553 6.8312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 416.644 LDB: ============== END OF LOAD BALANCING =============== 416.644 LDB: =============== DONE WITH MIGRATION ================ 416.645 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 417.021 LDB: Largest compute 3146 load 0.041947 is 12.6% of average load 0.332216 LDB: Average compute 0.011283 is 3.4% of average load 0.332216 LDB: TIME 417.024 LOAD: AVG 0.332216 MAX 0.362084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.77 MB LDB: TIME 417.026 LOAD: AVG 0.332216 MAX 0.362084 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3810.77 MB LDB: TIME 417.028 LOAD: AVG 0.332216 MAX 0.350293 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3810.77 MB LDB: ============== END OF LOAD BALANCING =============== 417.03 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 417.033 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 49.6248 60.0824 -76.312 60.0824 345.581 -435.078 -76.312 -435.078 -314.278 GPRESSURE: 43500 95.9842 -3.63363 -33.0359 96.1085 375.442 -461.162 -166.994 -471.947 -303.418 PRESSAVG: 43500 14.3015 -10.2461 -22.1245 -10.2461 14.6992 -62.8678 -22.1245 -62.8678 9.39854 GPRESSAVG: 43500 14.4897 -8.95421 -23.9292 -11.302 15.8255 -60.2682 -22.5404 -65.4385 9.79929 TIMING: 43500 CPU: 416.715, 0.00962417/step Wall: 416.715, 0.00962417/step, 0.151046 hours remaining, 3810.765625 MB of memory in use. ENERGY: 43500 1899.8415 10469.8816 6865.1884 93.4586 -81704.2307 729.1720 0.0000 0.0000 24482.9646 -37163.7239 311.1327 -61646.6885 -36895.8998 307.9346 26.9762 56.0030 349824.1781 12.7998 13.3715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 439.328 199.01 130.332 199.01 215.166 78.1954 130.332 78.1954 762.616 GPRESSURE: 44000 448.282 252.262 127.104 39.5189 312.305 175.194 -51.418 155.986 710.665 PRESSAVG: 44000 -4.2202 -20.1075 -1.73493 -20.1075 1.6908 19.6151 -1.73493 19.6151 1.78977 GPRESSAVG: 44000 -6.13754 -19.4858 -2.30008 -19.3619 3.64676 19.7466 -2.03067 19.5964 2.39085 TIMING: 44000 CPU: 421.467, 0.00950517/step Wall: 421.467, 0.00950517/step, 0.147858 hours remaining, 3810.765625 MB of memory in use. ENERGY: 44000 1937.5797 10345.8212 6823.0879 85.0691 -81618.6874 780.0948 0.0000 0.0000 24342.3768 -37304.6579 309.3461 -61647.0347 -37280.0501 310.2290 472.3701 490.4173 349989.0253 -0.2465 -0.0333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 191.085 -207.837 -14.3888 -207.837 0.700347 69.8802 -14.3888 69.8802 -106.833 GPRESSURE: 44500 285.227 -322.921 -70.5837 -164.253 4.87161 143.354 -20.6479 182.709 -94.08 PRESSAVG: 44500 -10.5953 -97.5669 7.27097 -97.5669 -6.83191 6.67577 7.27097 6.67577 -13.607 GPRESSAVG: 44500 -10.5044 -97.2422 5.34282 -95.4768 -7.54505 6.94799 6.71725 7.76342 -13.9913 TIMING: 44500 CPU: 426.261, 0.00958685/step Wall: 426.261, 0.00958684/step, 0.147797 hours remaining, 3816.765625 MB of memory in use. ENERGY: 44500 1898.5330 10329.1358 6821.5960 79.0983 -81478.7336 745.9059 0.0000 0.0000 24502.9381 -37101.5265 311.3865 -61604.4646 -36919.3285 308.4547 28.3175 65.3397 352143.7914 -10.3447 -10.6802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 431.945 LDB: ============== END OF LOAD BALANCING =============== 431.945 LDB: =============== DONE WITH MIGRATION ================ 431.946 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 432.332 LDB: Largest compute 402 load 0.042274 is 12.7% of average load 0.332138 LDB: Average compute 0.011265 is 3.4% of average load 0.332138 LDB: TIME 432.334 LOAD: AVG 0.332138 MAX 0.365398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.77 MB LDB: TIME 432.337 LOAD: AVG 0.332138 MAX 0.365398 PROXIES: TOTAL 1115 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3816.77 MB LDB: TIME 432.341 LOAD: AVG 0.332138 MAX 0.350256 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3816.77 MB LDB: ============== END OF LOAD BALANCING =============== 432.343 LDB: =============== DONE WITH MIGRATION ================ 432.345 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 -449.608 -214.808 -66.9392 -214.808 -429.89 -79.9077 -66.9392 -79.9077 -52.4444 GPRESSURE: 45000 -381.922 -38.9805 -129.879 -182.676 -330.981 -140.64 182.851 -33.8881 -94.2078 PRESSAVG: 45000 22.679 -92.3003 -6.78477 -92.3003 4.55554 5.46908 -6.78477 5.46908 -12.7986 GPRESSAVG: 45000 22.2225 -89.8395 -6.21932 -94.5017 3.95851 6.36307 -6.87483 5.58471 -12.4362 TIMING: 45000 CPU: 431.067, 0.0096134/step Wall: 431.067, 0.0096134/step, 0.146871 hours remaining, 3816.765625 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 1917.1911 10455.5294 6854.3993 88.0865 -81014.4700 449.5446 0.0000 0.0000 24509.1984 -36740.5206 311.4661 -61249.7190 -36432.6257 310.0090 -310.6475 -269.0368 351614.6033 4.8120 4.5816 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 500.52 -35.9649 -491.557 -35.9649 486.857 94.2448 -491.557 94.2448 398.268 GPRESSURE: 45500 558.953 -0.839737 -540.389 -118.419 406.987 -30.0266 -378.532 91.2914 421.445 PRESSAVG: 45500 10.2738 -32.2993 -50.0469 -32.2993 19.3796 42.6157 -50.0469 42.6157 -10.9229 GPRESSAVG: 45500 10.8006 -32.1914 -50.4672 -31.9164 19.8809 42.4989 -50.3736 44.3476 -11.2965 TIMING: 45500 CPU: 435.846, 0.00955649/step Wall: 435.846, 0.00955649/step, 0.144675 hours remaining, 3816.765625 MB of memory in use. ENERGY: 45500 1905.2827 10417.9923 6848.9726 86.7172 -81029.7213 674.4656 0.0000 0.0000 24658.1557 -36438.1353 313.3591 -61096.2910 -36205.6728 311.2193 461.8813 462.4613 350608.7725 6.2435 6.4617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 224.604 -27.0747 -79.9596 -27.0747 -71.0037 72.11 -79.9596 72.11 -30.3243 GPRESSURE: 46000 113.558 99.8364 -75.4783 -56.546 -29.584 -64.8007 81.8627 -97.9778 87.2884 PRESSAVG: 46000 -3.95166 -23.1613 53.8041 -23.1613 0.558414 37.8431 53.8041 37.8431 -0.654439 GPRESSAVG: 46000 -3.77703 -25.2493 55.2717 -21.9444 0.269405 39.7833 51.7315 37.5788 -0.0691322 TIMING: 46000 CPU: 440.623, 0.00955407/step Wall: 440.623, 0.00955407/step, 0.143311 hours remaining, 3816.765625 MB of memory in use. ENERGY: 46000 1934.2807 10414.4390 6877.0043 98.7118 -81059.5695 464.4856 0.0000 0.0000 24314.9775 -36955.6706 308.9979 -61270.6481 -36836.3867 311.7431 41.0920 57.0876 351282.7486 -1.3492 -1.1923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 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 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -525.093 -59.243 296.421 -59.243 100.356 -254.203 296.421 -254.203 389.52 GPRESSURE: 46500 -354.335 -40.8421 303.574 36.1632 132.338 -309.093 97.1782 -107.236 321.549 PRESSAVG: 46500 7.98946 -25.9039 32.1731 -25.9039 3.05876 -17.2574 32.1731 -17.2574 2.92993 GPRESSAVG: 46500 9.32689 -25.0344 31.4851 -26.9134 2.28496 -18.8724 31.877 -16.8018 2.02721 TIMING: 46500 CPU: 445.425, 0.00960433/step Wall: 445.425, 0.00960433/step, 0.142731 hours remaining, 3816.765625 MB of memory in use. ENERGY: 46500 1903.6913 10436.3656 6903.3654 84.2086 -81223.2568 426.7354 0.0000 0.0000 24381.4818 -37087.4088 309.8430 -61468.8906 -36818.1386 309.5880 -11.7387 33.1840 350538.6559 4.6594 4.5464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 447.297 LDB: ============== END OF LOAD BALANCING =============== 447.298 LDB: =============== DONE WITH MIGRATION ================ 447.299 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 447.674 LDB: Largest compute 402 load 0.044752 is 13.5% of average load 0.331700 LDB: Average compute 0.011267 is 3.4% of average load 0.331700 LDB: TIME 447.678 LOAD: AVG 0.3317 MAX 0.358816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.77 MB LDB: TIME 447.68 LOAD: AVG 0.3317 MAX 0.358816 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3816.77 MB LDB: TIME 447.682 LOAD: AVG 0.3317 MAX 0.3498 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3816.77 MB LDB: ============== END OF LOAD BALANCING =============== 447.685 LDB: =============== DONE WITH MIGRATION ================ 447.687 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 -195.806 -16.3481 249.32 -16.3481 -376.697 269.141 249.32 269.141 89.005 GPRESSURE: 47000 -222.383 273.096 266.523 -48.1693 -276.588 284.448 246.543 223.196 45.9944 PRESSAVG: 47000 0.83901 -1.79764 4.5839 -1.79764 -15.2021 18.8522 4.5839 18.8522 25.0475 GPRESSAVG: 47000 0.146513 -0.12421 4.21485 -4.42815 -15.3153 19.689 5.60529 18.2506 26.6764 TIMING: 47000 CPU: 450.217, 0.00958391/step Wall: 450.217, 0.00958391/step, 0.141096 hours remaining, 3816.765625 MB of memory in use. ENERGY: 47000 1908.1470 10441.7924 6857.0273 99.9728 -81450.2492 616.0604 0.0000 0.0000 24533.7251 -36993.5241 311.7778 -61527.2493 -36709.7907 309.3887 -161.1660 -150.9923 350039.7974 3.5615 3.8359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 180.7 -120.361 -30.1363 -120.361 199.253 -74.0957 -30.1363 -74.0957 432.635 GPRESSURE: 47500 261.774 14.9264 -175.006 -358.739 363.861 69.2116 -148.268 -125.709 277.389 PRESSAVG: 47500 -18.4116 -33.1652 37.3081 -33.1652 15.7499 -36.9733 37.3081 -36.9733 12.6196 GPRESSAVG: 47500 -16.9271 -37.0279 37.0734 -31.0763 15.0234 -35.9004 36.9653 -38.5422 11.5438 TIMING: 47500 CPU: 454.975, 0.00951701/step Wall: 454.975, 0.00951701/step, 0.13879 hours remaining, 3822.765625 MB of memory in use. ENERGY: 47500 1866.2743 10477.1361 6914.8778 94.0809 -81298.7799 645.2392 0.0000 0.0000 24280.5085 -37020.6630 308.5599 -61301.1715 -36945.3824 310.5127 270.8628 301.0080 350316.3946 3.3193 3.2134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 132.077 57.4778 153.128 57.4778 -57.9623 -184.713 153.128 -184.713 -620.714 GPRESSURE: 48000 53.4758 118.81 94.1688 11.5009 -91.7638 -133.994 46.2581 -285.504 -406.152 PRESSAVG: 48000 -9.63234 -22.4028 40.8551 -22.4028 6.91993 33.0683 40.8551 33.0683 4.78748 GPRESSAVG: 48000 -11.4138 -22.9913 39.9041 -24.2771 8.19195 31.0377 41.0129 32.0728 5.42142 TIMING: 48000 CPU: 459.757, 0.00956287/step Wall: 459.757, 0.00956287/step, 0.13813 hours remaining, 3822.765625 MB of memory in use. ENERGY: 48000 1871.8011 10566.1027 6895.4485 89.1562 -81397.2136 561.8128 0.0000 0.0000 24338.6479 -37074.2444 309.2987 -61412.8923 -36800.2949 309.6587 -182.1999 -148.1468 349688.6694 0.6917 0.7332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 462.598 LDB: ============== END OF LOAD BALANCING =============== 462.599 LDB: =============== DONE WITH MIGRATION ================ 462.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 462.978 LDB: Largest compute 850 load 0.041098 is 12.4% of average load 0.332470 LDB: Average compute 0.011295 is 3.4% of average load 0.332470 LDB: TIME 462.982 LOAD: AVG 0.33247 MAX 0.362057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.77 MB LDB: TIME 462.984 LOAD: AVG 0.33247 MAX 0.362057 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: TIME 462.987 LOAD: AVG 0.33247 MAX 0.350461 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: ============== END OF LOAD BALANCING =============== 462.989 LDB: =============== DONE WITH MIGRATION ================ 462.992 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 291.032 107.351 -77.009 107.351 -181.174 180.691 -77.009 180.691 57.0332 GPRESSURE: 48500 190.818 -55.3719 29.972 91.572 -97.6585 292.143 -43.23 72.2658 117.709 PRESSAVG: 48500 10.4544 11.189 46.0553 11.189 -3.46709 14.5176 46.0553 14.5176 -11.5424 GPRESSAVG: 48500 10.433 10.3685 46.4397 12.7942 -4.26674 13.9397 45.811 14.4997 -10.7044 TIMING: 48500 CPU: 464.582, 0.00964976/step Wall: 464.582, 0.00964976/step, 0.138045 hours remaining, 3822.765625 MB of memory in use. ENERGY: 48500 1882.3970 10480.3790 6853.5475 86.2240 -81277.4091 402.0179 0.0000 0.0000 24304.3936 -37268.4502 308.8634 -61572.8438 -37168.8384 310.6829 55.6303 70.2893 349058.7755 -1.5184 -1.5127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49000 TO 310 KELVIN. PRESSURE: 49000 296.405 257.16 433.226 257.16 -262.03 -124.283 433.226 -124.283 -387.756 GPRESSURE: 49000 240.392 197.266 379.758 177.587 -314.373 -44.0959 288.338 -272.261 -169.554 PRESSAVG: 49000 3.80377 -34.1015 45.024 -34.1015 20.2906 6.87496 45.024 6.87496 -0.161639 GPRESSAVG: 49000 4.38059 -33.131 44.9735 -36.0405 21.686 6.35264 46.2201 6.40412 -0.429971 TIMING: 49000 CPU: 469.374, 0.0095857/step Wall: 469.374, 0.0095857/step, 0.135797 hours remaining, 3822.765625 MB of memory in use. ENERGY: 49000 1968.3798 10461.5554 6899.1591 80.9254 -81859.6471 759.9818 0.0000 0.0000 24486.7762 -37202.8694 311.1811 -61689.6456 -36971.2067 308.8040 -117.7937 -81.1785 350977.9691 7.9776 8.5455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 5.24278 162.617 -164.829 162.617 -818.253 107.11 -164.829 107.11 -451.939 GPRESSURE: 49500 -48.1825 128.693 -259.49 201.721 -712.959 116.674 -79.3326 276.152 -419.647 PRESSAVG: 49500 -1.57484 -42.4227 -39.3977 -42.4227 -12.435 -12.0289 -39.3977 -12.0289 -7.30624 GPRESSAVG: 49500 -0.491285 -42.5779 -37.9871 -42.3369 -13.0006 -13.2465 -41.2971 -12.0688 -7.01628 TIMING: 49500 CPU: 474.13, 0.00951109/step Wall: 474.13, 0.00951109/step, 0.133419 hours remaining, 3822.765625 MB of memory in use. ENERGY: 49500 1915.9094 10402.2284 6840.7142 80.8779 -81598.9629 631.8557 0.0000 0.0000 24509.7397 -37217.6376 311.4730 -61727.3772 -36999.4121 309.5954 -421.6498 -393.5964 349796.9000 -7.1054 -6.8360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 477.885 LDB: ============== END OF LOAD BALANCING =============== 477.885 LDB: =============== DONE WITH MIGRATION ================ 477.886 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 478.264 LDB: Largest compute 166 load 0.043919 is 13.2% of average load 0.333789 LDB: Average compute 0.011318 is 3.4% of average load 0.333789 LDB: TIME 478.266 LOAD: AVG 0.333789 MAX 0.360396 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.77 MB LDB: TIME 478.269 LOAD: AVG 0.333789 MAX 0.360396 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: TIME 478.27 LOAD: AVG 0.333789 MAX 0.351982 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: ============== END OF LOAD BALANCING =============== 478.273 LDB: =============== DONE WITH MIGRATION ================ 478.276 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50000 TO 310 KELVIN. PRESSURE: 50000 310.357 250.396 -22.9518 250.396 206.152 -250.257 -22.9518 -250.257 314.548 GPRESSURE: 50000 263.492 323.912 59.2661 147.323 232.164 -289.172 148.207 -100.46 396.785 PRESSAVG: 50000 -14.7934 -87.1984 10.6815 -87.1984 5.3244 35.5101 10.6815 35.5101 -11.3826 GPRESSAVG: 50000 -12.7387 -86.0792 11.8073 -87.3948 3.32609 34.2337 9.95978 36.4695 -11.6428 TIMING: 50000 CPU: 478.889, 0.00951761/step Wall: 478.889, 0.00951761/step, 0.132189 hours remaining, 3822.765625 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 1929.0614 10329.0702 6878.6747 84.0316 -81670.1303 648.4860 0.0000 0.0000 24403.7975 -37397.0089 310.1266 -61800.8064 -37207.7252 309.6785 277.0193 297.4804 347835.2857 -6.9506 -7.0185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 -303.936 -101.743 27.4839 -101.743 -161.721 -199.451 27.4839 -199.451 -318.932 GPRESSURE: 50500 -311.73 -99.2345 72.2698 -119.21 -112.302 38.4022 -22.9715 -138.875 -283.657 PRESSAVG: 50500 1.45317 -33.5065 7.71371 -33.5065 6.31076 -10.9448 7.71371 -10.9448 -9.08372 GPRESSAVG: 50500 -0.0940125 -32.2248 10.3638 -34.9322 6.58942 -11.6579 5.19471 -11.0646 -9.13505 TIMING: 50500 CPU: 483.692, 0.00960624/step Wall: 483.692, 0.00960624/step, 0.132086 hours remaining, 3822.765625 MB of memory in use. ENERGY: 50500 1921.9453 10459.9574 6879.2229 81.6642 -81516.7341 644.8576 0.0000 0.0000 24428.5424 -37100.5444 310.4411 -61529.0868 -36995.6299 309.7368 -261.5296 -235.8966 350518.6146 -0.4399 -0.8799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 -113.157 267.065 -59.6427 267.065 -123.476 238.427 -59.6427 238.427 -86.048 GPRESSURE: 51000 -25.7653 375.087 58.6287 349.721 -132.182 222.178 -110.465 92.1283 -20.6184 PRESSAVG: 51000 -0.394962 0.83506 5.29128 0.83506 -13.0337 -0.0484728 5.29128 -0.0484728 -1.02478 GPRESSAVG: 51000 -0.125618 3.22651 7.3913 1.06682 -13.1854 -2.43475 5.64532 1.02558 -0.3053 TIMING: 51000 CPU: 488.464, 0.00954491/step Wall: 488.464, 0.00954491/step, 0.129917 hours remaining, 3822.765625 MB of memory in use. ENERGY: 51000 1865.3488 10427.1387 6890.6786 91.7939 -81198.6349 473.6595 0.0000 0.0000 24314.6984 -37135.3170 308.9944 -61450.0154 -36935.4966 310.6905 -107.5602 -59.5221 348759.3252 -4.8178 -4.5388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 493.199 LDB: ============== END OF LOAD BALANCING =============== 493.199 LDB: =============== DONE WITH MIGRATION ================ 493.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 493.58 LDB: Largest compute 3017 load 0.041481 is 12.5% of average load 0.333139 LDB: Average compute 0.011322 is 3.4% of average load 0.333139 LDB: TIME 493.582 LOAD: AVG 0.333139 MAX 0.361648 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.77 MB LDB: TIME 493.585 LOAD: AVG 0.333139 MAX 0.361648 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: TIME 493.588 LOAD: AVG 0.333139 MAX 0.351196 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: ============== END OF LOAD BALANCING =============== 493.591 LDB: =============== DONE WITH MIGRATION ================ 493.594 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 354.285 230.229 133.566 230.229 305.671 -0.211263 133.566 -0.211263 195.027 GPRESSURE: 51500 357.472 201.146 193.752 46.7691 185.036 64.0801 91.0617 35.5996 370.469 PRESSAVG: 51500 8.15635 -73.667 -8.15898 -73.667 13.7728 -33.4846 -8.15898 -33.4846 -12.4935 GPRESSAVG: 51500 7.95153 -74.6764 -6.68347 -72.0182 12.7854 -32.4038 -7.69083 -35.2031 -12.7922 TIMING: 51500 CPU: 493.254, 0.00957902/step Wall: 493.254, 0.00957902/step, 0.129051 hours remaining, 3822.765625 MB of memory in use. ENERGY: 51500 1856.5185 10379.9952 6865.6553 89.0327 -81334.7405 556.3599 0.0000 0.0000 24336.6466 -37250.5323 309.2733 -61587.1789 -37131.4062 309.7337 284.9945 304.3259 348263.9620 3.1452 2.6482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 135.326 57.8022 -189.783 57.8022 169.569 103.539 -189.783 103.539 -141.342 GPRESSURE: 52000 218.158 -80.8518 -209.968 -78.9687 246.582 21.5688 -183.933 173.166 -181.56 PRESSAVG: 52000 2.48096 -86.3061 58.1092 -86.3061 11.1112 31.3931 58.1092 31.3931 -12.2155 GPRESSAVG: 52000 4.5055 -86.2225 58.0765 -87.3863 10.2287 31.745 58.782 31.6141 -12.991 TIMING: 52000 CPU: 498.076, 0.00964444/step Wall: 498.076, 0.00964444/step, 0.128593 hours remaining, 3822.765625 MB of memory in use. ENERGY: 52000 1974.9829 10476.5797 6888.2912 87.4594 -81682.1458 717.2521 0.0000 0.0000 24280.7027 -37256.8779 308.5623 -61537.5805 -37131.3022 309.2626 54.5177 94.3933 349249.8654 0.4589 0.5810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 143.105 152.392 44.3424 152.392 575.538 160.978 44.3424 160.978 -556.251 GPRESSURE: 52500 240.14 77.5604 -0.0625898 27.546 523.438 204.709 -73.0818 175.548 -536.242 PRESSAVG: 52500 2.54678 -51.1319 22.0316 -51.1319 -9.04427 31.6916 22.0316 31.6916 -7.64731 GPRESSAVG: 52500 2.14181 -50.1968 24.3446 -52.3065 -9.75976 30.9854 23.033 31.8927 -8.75244 TIMING: 52500 CPU: 502.862, 0.00957244/step Wall: 502.862, 0.00957244/step, 0.126303 hours remaining, 3822.765625 MB of memory in use. ENERGY: 52500 1910.9838 10439.4381 6949.2465 79.6270 -81644.1773 795.0444 0.0000 0.0000 24100.3178 -37369.5196 306.2700 -61469.8374 -37308.2866 309.4179 54.1308 75.7785 350670.9520 -4.7149 -5.4568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 508.561 LDB: ============== END OF LOAD BALANCING =============== 508.561 LDB: =============== DONE WITH MIGRATION ================ 508.562 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 508.949 LDB: Largest compute 135 load 0.044332 is 13.3% of average load 0.333175 LDB: Average compute 0.011300 is 3.4% of average load 0.333175 LDB: TIME 508.952 LOAD: AVG 0.333175 MAX 0.367862 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.77 MB LDB: TIME 508.954 LOAD: AVG 0.333175 MAX 0.367862 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: TIME 508.958 LOAD: AVG 0.333175 MAX 0.351054 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: ============== END OF LOAD BALANCING =============== 508.961 LDB: =============== DONE WITH MIGRATION ================ 508.962 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -539.032 -67.7235 -250.437 -67.7235 95.1452 -14.9715 -250.437 -14.9715 -29.1007 GPRESSURE: 53000 -491.364 2.95595 -235.4 -276.645 59.0859 -40.7149 -89.8349 84.7376 8.68997 PRESSAVG: 53000 14.9862 -61.3919 -7.81575 -61.3919 8.10274 -14.4641 -7.81575 -14.4641 7.07047 GPRESSAVG: 53000 14.043 -62.2922 -7.80013 -58.9968 7.48062 -16.7255 -6.41732 -12.0097 7.42099 TIMING: 53000 CPU: 507.676, 0.00962799/step Wall: 507.676, 0.00962799/step, 0.125699 hours remaining, 3822.765625 MB of memory in use. ENERGY: 53000 1903.3800 10543.6212 6893.2168 87.8514 -81194.0319 514.8276 0.0000 0.0000 24328.0196 -36923.1154 309.1636 -61251.1350 -36719.6990 309.2013 -157.6625 -141.1959 350960.5226 10.0531 9.6482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 768.579 32.5253 227.221 32.5253 600.285 272.978 227.221 272.978 779.956 GPRESSURE: 53500 800.559 6.76563 173.918 109.651 629.288 171.124 384.569 114.873 754.395 PRESSAVG: 53500 -0.870551 18.9467 -19.345 18.9467 0.966879 4.70292 -19.345 4.70292 -2.97555 GPRESSAVG: 53500 0.822259 17.3863 -18.0335 19.2807 0.790177 4.78671 -19.2733 5.90905 -3.34626 TIMING: 53500 CPU: 512.447, 0.00954059/step Wall: 512.447, 0.00954059/step, 0.123233 hours remaining, 3822.765625 MB of memory in use. ENERGY: 53500 1941.9798 10427.2947 6906.8215 84.0203 -81614.1007 775.7943 0.0000 0.0000 24366.1223 -37112.0679 309.6479 -61478.1902 -36953.1677 310.0515 716.2734 728.0808 349002.1190 -0.9597 -0.5779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 422.387 184.134 200.51 184.134 498.999 -94.2085 200.51 -94.2085 235.161 GPRESSURE: 54000 515.531 183.923 171.607 271.198 379.315 63.3367 236.257 -69.9106 382.634 PRESSAVG: 54000 2.56856 -23.8377 13.4139 -23.8377 -15.0932 39.0112 13.4139 39.0112 -5.13545 GPRESSAVG: 54000 3.37881 -23.4064 13.7212 -25.7837 -15.4027 40.495 14.357 39.3893 -4.38349 TIMING: 54000 CPU: 517.25, 0.00960704/step Wall: 517.25, 0.00960704/step, 0.122757 hours remaining, 3822.765625 MB of memory in use. ENERGY: 54000 1903.1456 10531.3118 6845.4526 74.5629 -81380.1241 714.8146 0.0000 0.0000 24433.8746 -36876.9620 310.5089 -61310.8366 -36592.9929 309.4625 385.5158 425.8269 349587.7801 -5.8867 -5.4691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 -677.351 -559.982 373.721 -559.982 148.029 20.0186 373.721 20.0186 155.988 GPRESSURE: 54500 -681.893 -424.651 179.993 -549.216 52.7911 64.3088 461.335 106.458 311.494 PRESSAVG: 54500 18.5823 -36.5492 22.2361 -36.5492 -12.6623 -52.7161 22.2361 -52.7161 -1.0242 GPRESSAVG: 54500 18.6917 -36.215 23.1552 -37.8727 -12.982 -52.9106 21.0914 -52.8263 -0.839756 TIMING: 54500 CPU: 522.096, 0.00969265/step Wall: 522.096, 0.00969265/step, 0.122504 hours remaining, 3822.765625 MB of memory in use. ENERGY: 54500 1954.1124 10630.9621 6863.8782 92.0993 -81374.9128 569.7513 0.0000 0.0000 24454.5931 -36809.5163 310.7722 -61264.1094 -36640.1344 310.5997 -124.4444 -105.8693 349209.4635 1.6319 1.6233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 523.974 LDB: ============== END OF LOAD BALANCING =============== 523.974 LDB: =============== DONE WITH MIGRATION ================ 523.976 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 524.366 LDB: Largest compute 150 load 0.044729 is 13.4% of average load 0.334321 LDB: Average compute 0.011324 is 3.4% of average load 0.334321 LDB: TIME 524.369 LOAD: AVG 0.334321 MAX 0.370213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.77 MB LDB: TIME 524.372 LOAD: AVG 0.334321 MAX 0.370213 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: TIME 524.378 LOAD: AVG 0.334321 MAX 0.352546 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: ============== END OF LOAD BALANCING =============== 524.381 LDB: =============== DONE WITH MIGRATION ================ 524.384 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55000 TO 310 KELVIN. PRESSURE: 55000 -115.771 37.0101 254.654 37.0101 -69.3515 114.589 254.654 114.589 136.675 GPRESSURE: 55000 -19.0566 -126.649 154.108 -27.485 -146.005 -69.9737 215.717 -23.5825 153.103 PRESSAVG: 55000 -10.7556 -27.6089 18.0818 -27.6089 11.5421 -17.5472 18.0818 -17.5472 3.428 GPRESSAVG: 55000 -11.1155 -28.9032 17.3612 -28.8322 11.6075 -16.8456 17.6871 -14.5841 3.99884 TIMING: 55000 CPU: 526.904, 0.00961434/step Wall: 526.904, 0.00961434/step, 0.120179 hours remaining, 3822.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55000 1854.4224 10380.3268 6867.3191 98.4118 -81420.6240 661.9399 0.0000 0.0000 24230.0211 -37328.1828 307.9183 -61558.2039 -37300.4822 311.3353 -16.1491 -3.9863 350019.2484 1.4048 1.4969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -199.56 -121.815 -159.512 -121.815 250.089 546.153 -159.512 546.153 -113.161 GPRESSURE: 55500 -111.958 -109.696 -117.243 -216.472 183.667 415.448 -80.3059 564.634 -59.5225 PRESSAVG: 55500 11.5835 5.8414 29.0979 5.8414 -12.3186 30.6975 29.0979 30.6975 8.9898 GPRESSAVG: 55500 11.804 4.42771 29.1917 5.09506 -12.5185 28.9222 29.8028 29.6502 9.2943 TIMING: 55500 CPU: 531.687, 0.00956584/step Wall: 531.687, 0.00956584/step, 0.118244 hours remaining, 3822.765625 MB of memory in use. ENERGY: 55500 1929.4013 10446.2752 6844.7941 87.1443 -81637.5100 633.8236 0.0000 0.0000 24429.5636 -37266.5079 310.4541 -61696.0716 -37027.0123 309.2018 -20.8774 4.0624 349874.2082 2.7515 2.8599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 104.55 165.449 -15.298 165.449 -73.0678 -129.534 -15.298 -129.534 70.9504 GPRESSURE: 56000 43.2629 97.3606 53.389 161.172 61.094 -125.35 -123.61 -106.136 94.4929 PRESSAVG: 56000 -6.90006 -46.3021 47.2218 -46.3021 7.01413 31.1428 47.2218 31.1428 7.64727 GPRESSAVG: 56000 -8.06417 -46.1595 47.1509 -47.0988 7.08489 30.9834 46.0411 30.1114 8.87968 TIMING: 56000 CPU: 536.466, 0.00955855/step Wall: 536.466, 0.00955855/step, 0.116827 hours remaining, 3822.765625 MB of memory in use. ENERGY: 56000 1918.9150 10464.5841 6891.6471 93.1819 -81139.8361 417.9146 0.0000 0.0000 24495.9397 -36857.6537 311.2976 -61353.5934 -36688.3777 309.8135 34.1441 66.2833 350456.2919 2.5871 2.6335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 539.285 LDB: ============== END OF LOAD BALANCING =============== 539.285 LDB: =============== DONE WITH MIGRATION ================ 539.286 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 539.664 LDB: Largest compute 135 load 0.042013 is 12.7% of average load 0.330132 LDB: Average compute 0.011232 is 3.4% of average load 0.330132 LDB: TIME 539.666 LOAD: AVG 0.330132 MAX 0.363554 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.77 MB LDB: TIME 539.669 LOAD: AVG 0.330132 MAX 0.363554 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: TIME 539.673 LOAD: AVG 0.330132 MAX 0.347829 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: ============== END OF LOAD BALANCING =============== 539.676 LDB: =============== DONE WITH MIGRATION ================ 539.678 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 26.8955 8.01118 -50.649 8.01118 -204.575 -149.167 -50.649 -149.167 -274.734 GPRESSURE: 56500 97.2252 -68.0313 -103.221 86.7685 -95.1231 -103.809 32.9167 2.74288 -336.907 PRESSAVG: 56500 -1.07377 12.5818 32.12 12.5818 2.79097 24.2277 32.12 24.2277 -0.948372 GPRESSAVG: 56500 0.170211 13.7695 32.1287 14.5134 3.71549 23.8229 30.6944 24.3028 -2.54285 TIMING: 56500 CPU: 541.234, 0.00953716/step Wall: 541.234, 0.00953715/step, 0.115241 hours remaining, 3822.765625 MB of memory in use. ENERGY: 56500 1914.2713 10549.2006 6833.2866 97.0377 -81180.7926 586.8131 0.0000 0.0000 24517.8069 -36682.3763 311.5755 -61200.1832 -36458.9377 311.3835 -150.8046 -111.6015 349962.8934 0.2563 0.4476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 268.99 -81.4767 388.812 -81.4767 443.057 -122.316 388.812 -122.316 -463.015 GPRESSURE: 57000 162.218 -250.48 426.757 14.7584 537.344 -127.138 281.972 -165.862 -412.759 PRESSAVG: 57000 8.96494 4.79263 -13.1521 4.79263 21.4518 14.4559 -13.1521 14.4559 2.10569 GPRESSAVG: 57000 8.68498 3.71166 -13.7769 3.82513 19.0869 15.0113 -12.1641 12.2913 2.97972 TIMING: 57000 CPU: 545.98, 0.00949161/step Wall: 545.98, 0.00949161/step, 0.113372 hours remaining, 3822.765625 MB of memory in use. ENERGY: 57000 1910.6096 10482.6814 6853.3050 93.2185 -81169.4245 435.0274 0.0000 0.0000 24330.8508 -37063.7317 309.1996 -61394.5826 -37010.5029 311.5463 83.0108 95.6013 349672.3962 10.8408 10.2505 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 -761.761 -11.2494 -104.331 -11.2494 -239.733 -16.4543 -104.331 -16.4543 -593.593 GPRESSURE: 57500 -697.814 48.1424 -11.0836 27.3293 -277.397 27.1563 -56.6488 276.434 -553.595 PRESSAVG: 57500 4.94272 13.6332 28.5121 13.6332 6.22664 29.8953 28.5121 29.8953 -1.4192 GPRESSAVG: 57500 5.59062 16.059 26.7852 11.4713 7.18676 30.4381 28.4311 31.1251 -2.67951 TIMING: 57500 CPU: 550.755, 0.00955025/step Wall: 550.755, 0.00955025/step, 0.112746 hours remaining, 3822.765625 MB of memory in use. ENERGY: 57500 1919.5736 10488.0495 6806.6828 83.5814 -81334.1233 650.1647 0.0000 0.0000 24241.9107 -37144.1606 308.0694 -61386.0713 -37029.6809 309.8261 -531.6956 -509.6020 350560.0654 3.2501 3.3660 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 ============== 554.547 LDB: ============== END OF LOAD BALANCING =============== 554.547 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 554.549 LDB: ============= START OF LOAD BALANCING ============== 554.94 LDB: Largest compute 135 load 0.042929 is 12.8% of average load 0.335997 LDB: Average compute 0.011288 is 3.4% of average load 0.335997 LDB: TIME 554.942 LOAD: AVG 0.335997 MAX 0.378238 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.77 MB LDB: TIME 554.945 LOAD: AVG 0.335997 MAX 0.378238 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: TIME 554.95 LOAD: AVG 0.335997 MAX 0.354138 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: ============== END OF LOAD BALANCING =============== 554.953 LDB: =============== DONE WITH MIGRATION ================ 554.956 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58000 TO 310 KELVIN. PRESSURE: 58000 -306.996 -36.6034 243.041 -36.6034 357.663 387.326 243.041 387.326 782.097 GPRESSURE: 58000 -251.806 -28.6984 289.008 7.12908 406.378 364.122 169.717 388.419 777.313 PRESSAVG: 58000 -10.7095 0.694064 24.4415 0.694064 6.42478 14.8625 24.4415 14.8625 12.436 GPRESSAVG: 58000 -9.91293 -0.371028 24.7303 1.95799 5.76215 14.2769 23.2825 15.3946 11.4756 TIMING: 58000 CPU: 555.567, 0.00962331/step Wall: 555.567, 0.00962331/step, 0.112272 hours remaining, 3822.765625 MB of memory in use. ENERGY: 58000 1889.0898 10513.8402 6849.2553 79.7908 -81549.5003 774.4450 0.0000 0.0000 24382.3048 -37060.7744 309.8535 -61443.0792 -36888.5858 309.8332 277.5881 310.6284 350612.4900 2.7171 2.4416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 387.602 -3.01922 121.863 -3.01922 141.088 -50.9058 121.863 -50.9058 -471.974 GPRESSURE: 58500 423.08 67.221 -17.3074 -2.61062 158.134 -64.896 232.293 -79.2992 -407.456 PRESSAVG: 58500 -10.4936 32.3903 -0.356113 32.3903 -23.6984 96.1026 -0.356113 96.1026 16.9272 GPRESSAVG: 58500 -10.4588 31.6055 -0.759234 33.2106 -23.1668 94.0492 -0.254863 97.6089 17.0478 TIMING: 58500 CPU: 560.343, 0.00955248/step Wall: 560.343, 0.00955248/step, 0.110119 hours remaining, 3822.765625 MB of memory in use. ENERGY: 58500 1901.9528 10553.3154 6869.6135 90.3363 -81352.4652 689.1460 0.0000 0.0000 24523.9659 -36724.1353 311.6538 -61248.1013 -36530.0841 310.6119 18.9053 57.9192 349604.4789 -5.7550 -5.5260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 85.825 162.772 -54.7053 162.772 451.804 414.926 -54.7053 414.926 739.356 GPRESSURE: 59000 220.655 102.455 -100.184 159.218 245.918 368.218 -103.284 474.333 858.848 PRESSAVG: 59000 1.93528 4.24477 46.3083 4.24477 -3.63812 77.4658 46.3083 77.4658 5.16853 GPRESSAVG: 59000 3.82653 4.97809 47.1273 3.09251 -3.4175 77.4738 47.0301 76.9813 5.74027 TIMING: 59000 CPU: 565.14, 0.00959296/step Wall: 565.14, 0.00959296/step, 0.109253 hours remaining, 3822.765625 MB of memory in use. ENERGY: 59000 1895.3765 10435.1378 6837.4732 93.0971 -81275.2136 728.9182 0.0000 0.0000 24362.7155 -36922.4952 309.6046 -61285.2107 -36820.7857 312.4751 425.6617 441.8069 349538.1055 1.1552 2.0498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 569.871 LDB: ============== END OF LOAD BALANCING =============== 569.871 LDB: =============== DONE WITH MIGRATION ================ 569.872 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 570.256 LDB: Largest compute 3017 load 0.043421 is 13.1% of average load 0.332451 LDB: Average compute 0.011319 is 3.4% of average load 0.332451 LDB: TIME 570.258 LOAD: AVG 0.332451 MAX 0.37113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.77 MB LDB: TIME 570.261 LOAD: AVG 0.332451 MAX 0.37113 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: TIME 570.267 LOAD: AVG 0.332451 MAX 0.350596 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3822.77 MB LDB: ============== END OF LOAD BALANCING =============== 570.269 LDB: =============== DONE WITH MIGRATION ================ 570.272 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 706.802 209.933 -33.2455 209.933 375.845 52.3046 -33.2455 52.3046 10.0535 GPRESSURE: 59500 807.632 49.8977 -68.5426 146.5 362.169 46.0756 111.348 49.1989 12.464 PRESSAVG: 59500 -10.9541 32.4045 55.9734 32.4045 7.53516 -4.67642 55.9734 -4.67642 2.6359 GPRESSAVG: 59500 -9.78981 30.7866 55.3868 30.9346 8.25929 -4.70347 55.3348 -3.00171 1.87472 TIMING: 59500 CPU: 569.951, 0.00962202/step Wall: 569.951, 0.00962202/step, 0.108248 hours remaining, 3829.031250 MB of memory in use. ENERGY: 59500 1909.6418 10423.7365 6851.2168 109.3949 -81855.7142 1019.2974 0.0000 0.0000 24585.3004 -36957.1265 312.4332 -61542.4270 -36716.6886 310.7567 364.2336 394.0885 348668.4868 -0.2610 0.1147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 -799.371 -53.8988 -77.3146 -53.8988 -649.017 -272.974 -77.3146 -272.974 65.5173 GPRESSURE: 60000 -736.236 80.7603 -61.9281 116.62 -639.261 -302.456 -132.446 -280.745 60.3665 PRESSAVG: 60000 -11.7383 57.3957 33.9071 57.3957 -1.4299 33.9416 33.9071 33.9416 -0.993562 GPRESSAVG: 60000 -12.0431 57.0128 33.8289 55.9041 -1.47425 34.1762 33.5487 37.2267 -0.7386 TIMING: 60000 CPU: 574.727, 0.00955337/step Wall: 574.727, 0.00955337/step, 0.106149 hours remaining, 3829.031250 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 1891.5437 10620.5848 6843.5619 96.2913 -81183.3893 427.1055 0.0000 0.0000 24499.8821 -36804.4199 311.3477 -61304.3020 -36612.1842 310.3303 -460.9569 -438.3770 350934.9996 -4.7206 -4.7520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 323.851 -343.992 73.8236 -343.992 93.6616 -249.132 73.8236 -249.132 670.548 GPRESSURE: 60500 398.555 -199.169 23.398 -478.236 191.668 -253.423 267.203 -191.433 574.969 PRESSAVG: 60500 -0.235823 3.31079 46.0695 3.31079 8.68742 4.17714 46.0695 4.17714 -5.03821 GPRESSAVG: 60500 1.72641 1.1102 45.6652 2.67756 10.5884 3.77067 45.2961 4.35567 -5.05527 TIMING: 60500 CPU: 579.51, 0.00956469/step Wall: 579.51, 0.00956469/step, 0.104946 hours remaining, 3829.031250 MB of memory in use. ENERGY: 60500 1887.6674 10519.9856 6896.9374 88.5699 -81382.6166 690.3827 0.0000 0.0000 24356.9765 -36942.0970 309.5316 -61299.0735 -36783.2884 311.1664 362.6866 388.3976 350553.3677 1.1378 2.4198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 585.165 LDB: ============== END OF LOAD BALANCING =============== 585.165 LDB: =============== DONE WITH MIGRATION ================ 585.166 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 585.546 LDB: Largest compute 476 load 0.041066 is 12.4% of average load 0.332137 LDB: Average compute 0.011300 is 3.4% of average load 0.332137 LDB: TIME 585.55 LOAD: AVG 0.332137 MAX 0.362584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 585.552 LOAD: AVG 0.332137 MAX 0.362584 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 585.558 LOAD: AVG 0.332137 MAX 0.349947 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 585.561 LDB: =============== DONE WITH MIGRATION ================ 585.564 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 496.665 66.2788 302.948 66.2788 158.458 15.2449 302.948 15.2449 106.323 GPRESSURE: 61000 365.335 125.193 349.665 110.045 375.381 63.689 313.34 95.5851 107.177 PRESSAVG: 61000 -6.72776 19.0557 8.44511 19.0557 9.26724 9.42287 8.44511 9.42287 1.75876 GPRESSAVG: 61000 -7.62218 21.3769 7.71414 19.4319 8.99832 10.9429 8.14778 6.81429 1.68215 TIMING: 61000 CPU: 584.284, 0.0095492/step Wall: 584.284, 0.0095492/step, 0.10345 hours remaining, 3829.031250 MB of memory in use. ENERGY: 61000 1964.4937 10472.3578 6840.0180 102.2819 -81521.2006 794.8678 0.0000 0.0000 24355.4517 -36991.7297 309.5123 -61347.1815 -36830.5825 310.8705 253.8153 282.6310 349438.6094 1.4327 1.0194 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 476.067 -164.004 -262.284 -164.004 418.454 192.043 -262.284 192.043 58.69 GPRESSURE: 61500 396.8 -92.1032 -305.98 -17.8132 563.362 204.804 -282.996 300.55 47.7213 PRESSAVG: 61500 21.5638 14.6526 43.8605 14.6526 7.86675 -5.9612 43.8605 -5.9612 2.45502 GPRESSAVG: 61500 19.5634 13.5124 41.0436 15.1489 7.5622 -5.68707 43.2268 -5.75187 3.89639 TIMING: 61500 CPU: 589.022, 0.009475/step Wall: 589.022, 0.009475/step, 0.10133 hours remaining, 3829.031250 MB of memory in use. ENERGY: 61500 1890.4844 10347.0900 6887.5666 86.9921 -81367.8868 616.0870 0.0000 0.0000 24297.4698 -37242.1967 308.7754 -61539.6666 -37166.7984 310.9147 317.7372 335.9613 349186.9385 10.6285 10.3406 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 REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 138.976 197.273 -68.889 197.273 474.291 -22.4612 -68.889 -22.4612 -129.17 GPRESSURE: 62000 138.644 272.576 20.2586 370.336 515.111 -12.3821 -102.804 62.8878 -94.0573 PRESSAVG: 62000 -2.15733 17.0343 16.8576 17.0343 -4.41336 -37.7469 16.8576 -37.7469 -3.94912 GPRESSAVG: 62000 -0.780553 18.288 16.348 18.1991 -4.50078 -39.9299 18.1159 -37.7153 -3.9396 TIMING: 62000 CPU: 593.791, 0.00953801/step Wall: 593.791, 0.009538/step, 0.100679 hours remaining, 3829.031250 MB of memory in use. ENERGY: 62000 1921.0386 10557.4101 6888.2503 90.0393 -81605.9435 678.7629 0.0000 0.0000 24392.8393 -37077.6030 309.9874 -61470.4423 -36973.0663 309.5745 161.3654 186.5657 350667.0735 -3.5066 -3.0736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES 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 125.251 91.3327 320.546 91.3327 700.844 70.3967 320.546 70.3967 147.364 GPRESSURE: 62500 132.051 168.478 309.035 14.2021 751.205 32.1609 268.427 -136.533 236.052 PRESSAVG: 62500 -8.5177 -8.77433 45.8257 -8.77433 13.6083 -28.9984 45.8257 -28.9984 -3.11852 GPRESSAVG: 62500 -7.79125 -7.10305 44.2345 -9.49305 12.6384 -27.986 46.2524 -30.3218 -2.02407 TIMING: 62500 CPU: 598.55, 0.00951747/step Wall: 598.55, 0.00951747/step, 0.0991403 hours remaining, 3829.031250 MB of memory in use. ENERGY: 62500 1886.8548 10430.4051 6895.2663 88.2388 -81603.6629 733.6277 0.0000 0.0000 24578.5812 -36990.6890 312.3478 -61569.2702 -36700.6739 309.7569 324.4865 373.1025 350042.4550 0.6574 0.9410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 600.423 LDB: ============== END OF LOAD BALANCING =============== 600.423 LDB: =============== DONE WITH MIGRATION ================ 600.424 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 600.803 LDB: Largest compute 2957 load 0.042216 is 12.7% of average load 0.333104 LDB: Average compute 0.011264 is 3.4% of average load 0.333104 LDB: TIME 600.806 LOAD: AVG 0.333104 MAX 0.361661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 600.809 LOAD: AVG 0.333104 MAX 0.361661 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 600.812 LOAD: AVG 0.333104 MAX 0.351244 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 600.814 LDB: =============== DONE WITH MIGRATION ================ 600.817 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 -479.589 -159.751 62.7189 -159.751 -1072.02 17.4268 62.7189 17.4268 -388.06 GPRESSURE: 63000 -436.075 -92.2566 -3.19069 -59.2629 -928.774 65.2181 -46.6994 29.4574 -454.004 PRESSAVG: 63000 4.23038 -45.3548 65.1476 -45.3548 4.52864 -5.37882 65.1476 -5.37881 0.649375 GPRESSAVG: 63000 4.51552 -45.2865 63.2324 -44.4564 3.1227 -3.47544 65.4183 -6.01318 0.364212 TIMING: 63000 CPU: 603.354, 0.00960844/step Wall: 603.354, 0.00960844/step, 0.0987534 hours remaining, 3829.031250 MB of memory in use. ENERGY: 63000 1893.0411 10435.0662 6881.4036 87.6190 -81070.2747 301.1951 0.0000 0.0000 24328.2534 -37143.6963 309.1666 -61471.9497 -36980.6475 310.5331 -646.5555 -606.2841 351390.3238 3.1361 2.6675 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 -509.895 -58.3981 6.59491 -58.3981 -260.057 -21.8254 6.59491 -21.8254 -643.77 GPRESSURE: 63500 -458.996 -165.154 62.8697 79.8327 -208.726 18.9918 30.4118 7.55558 -664.229 PRESSAVG: 63500 3.78337 -34.2991 56.2981 -34.2991 2.29266 -6.75719 56.2981 -6.75719 7.51704 GPRESSAVG: 63500 2.4063 -35.3463 56.5812 -34.806 0.606881 -6.75085 57.0109 -6.25146 7.7605 TIMING: 63500 CPU: 608.14, 0.00957175/step Wall: 608.14, 0.00957175/step, 0.097047 hours remaining, 3829.031250 MB of memory in use. ENERGY: 63500 1983.9466 10572.4136 6877.3632 78.6609 -81137.6137 344.1045 0.0000 0.0000 24392.7999 -36888.3250 309.9869 -61281.1248 -36641.7563 309.0194 -471.2407 -443.9840 351756.4666 4.5310 3.5912 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 415.875 -261.364 -27.4845 -261.364 -487.382 -444.161 -27.4845 -444.161 -246.261 GPRESSURE: 64000 450.839 -171.075 11.7792 -307.943 -460.158 -400.511 24.5694 -373.095 -237.124 PRESSAVG: 64000 -5.10767 -13.1436 -16.1199 -13.1436 -1.72243 -3.10279 -16.1199 -3.10279 3.78332 GPRESSAVG: 64000 -5.78118 -14.1891 -16.7898 -11.9208 -0.318402 -2.95515 -17.749 -6.06246 4.01366 TIMING: 64000 CPU: 612.959, 0.00963846/step Wall: 612.959, 0.00963846/step, 0.0963846 hours remaining, 3829.031250 MB of memory in use. ENERGY: 64000 1941.3348 10433.2421 6828.0784 89.1819 -81378.5502 480.6626 0.0000 0.0000 24485.6431 -37120.4073 311.1667 -61606.0504 -36941.4092 310.6296 -105.9230 -82.1477 348928.2178 -1.0156 -0.6953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 615.806 LDB: ============== END OF LOAD BALANCING =============== 615.807 LDB: =============== DONE WITH MIGRATION ================ 615.808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 616.192 LDB: Largest compute 2986 load 0.042115 is 12.7% of average load 0.331330 LDB: Average compute 0.011298 is 3.4% of average load 0.331330 LDB: TIME 616.195 LOAD: AVG 0.33133 MAX 0.368573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 616.197 LOAD: AVG 0.33133 MAX 0.368573 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 616.202 LOAD: AVG 0.33133 MAX 0.34934 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 616.205 LDB: =============== DONE WITH MIGRATION ================ 616.208 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 -583.251 193.483 211.123 193.483 131.848 -44.8495 211.123 -44.8495 442.138 GPRESSURE: 64500 -503.365 201.539 158.564 165.498 225.722 3.16916 126.926 -89.4718 375.891 PRESSAVG: 64500 1.02496 13.8451 6.36909 13.8451 1.64243 25.262 6.36909 25.262 -10.1984 GPRESSAVG: 64500 -0.466481 11.6403 7.10209 12.7254 2.1446 25.0172 7.40705 26.5568 -8.19893 TIMING: 64500 CPU: 617.778, 0.0096379/step Wall: 617.778, 0.0096379/step, 0.0950404 hours remaining, 3829.031250 MB of memory in use. ENERGY: 64500 1914.9030 10548.4228 6856.1629 91.0933 -81474.1966 567.5745 0.0000 0.0000 24486.6167 -37009.4234 311.1791 -61496.0401 -36767.6925 310.6375 -3.0882 32.7495 349098.9628 -2.5103 -2.1736 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 512.091 328.272 -409.243 328.272 530.35 133.674 -409.243 133.674 619.435 GPRESSURE: 65000 535.316 209.212 -321.898 134.259 526.823 -15.6608 -229.207 242.498 631.084 PRESSAVG: 65000 -8.82137 -52.466 30.4428 -52.466 -5.48514 -12.7169 30.4428 -12.7169 -4.14798 GPRESSAVG: 65000 -8.00715 -52.5531 29.4959 -52.3646 -6.157 -12.5083 29.3159 -11.66 -4.64192 TIMING: 65000 CPU: 622.592, 0.00962802/step Wall: 622.592, 0.00962802/step, 0.0936058 hours remaining, 3829.031250 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 1814.0461 10351.0757 6889.6330 92.2313 -81392.1997 726.1526 0.0000 0.0000 24361.7547 -37157.3064 309.5923 -61519.0610 -36987.9793 309.7751 553.9588 564.4076 349912.6780 -6.1515 -6.2687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 1108.29 -183.325 -111.905 -183.325 407.909 -28.3569 -111.905 -28.3569 556.722 GPRESSURE: 65500 1067.15 -102.359 53.8004 -41.6571 505.565 29.5746 -126.781 235.868 673.012 PRESSAVG: 65500 18.3054 -2.26298 -5.31877 -2.26298 9.95258 34.123 -5.31877 34.123 -18.0094 GPRESSAVG: 65500 20.2803 -2.95985 -5.1991 -3.12669 10.5442 32.7042 -6.64335 34.162 -18.4425 TIMING: 65500 CPU: 627.394, 0.00960423/step Wall: 627.394, 0.00960423/step, 0.0920406 hours remaining, 3829.031250 MB of memory in use. ENERGY: 65500 1899.6029 10434.2101 6919.4487 109.0138 -81286.4994 613.0498 0.0000 0.0000 24471.4141 -36839.7599 310.9859 -61311.1740 -36584.2131 309.3405 690.9747 748.5743 349723.1005 3.4162 4.1273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 631.181 LDB: ============== END OF LOAD BALANCING =============== 631.182 LDB: =============== DONE WITH MIGRATION ================ 631.183 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 631.566 LDB: Largest compute 1536 load 0.039915 is 12.0% of average load 0.333449 LDB: Average compute 0.011283 is 3.4% of average load 0.333449 LDB: TIME 631.569 LOAD: AVG 0.333449 MAX 0.366087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 631.572 LOAD: AVG 0.333449 MAX 0.366087 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 631.577 LOAD: AVG 0.333449 MAX 0.35162 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 631.58 LDB: =============== DONE WITH MIGRATION ================ 631.582 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 -613.177 96.7892 84.9164 96.7892 -691.58 20.528 84.9164 20.528 -448.993 GPRESSURE: 66000 -482.345 86.9318 -26.8283 161.874 -651.486 35.9696 -122.055 101.159 -497.236 PRESSAVG: 66000 -8.10401 -5.95712 -35.9894 -5.95712 5.30684 54.7026 -35.9894 54.7026 1.51878 GPRESSAVG: 66000 -6.40924 -7.91697 -34.7389 -6.52671 3.66555 53.3019 -37.6368 53.792 1.17069 TIMING: 66000 CPU: 632.179, 0.009571/step Wall: 632.179, 0.009571/step, 0.0903928 hours remaining, 3829.031250 MB of memory in use. ENERGY: 66000 1872.2343 10451.4893 6850.1364 102.8704 -81255.8125 452.6392 0.0000 0.0000 24504.1021 -37022.3407 311.4013 -61526.4428 -36853.5567 310.8664 -584.5831 -543.6893 351182.3838 -0.4261 -0.5243 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 -949.569 -407.384 -377.261 -407.384 -335.329 47.5638 -377.261 47.5638 -614.306 GPRESSURE: 66500 -940.807 -380.574 -293.662 -178.132 -264.084 149.408 -202.476 101.819 -626.79 PRESSAVG: 66500 1.24576 10.5159 5.76801 10.5159 25.0069 -9.03715 5.76801 -9.03715 1.77031 GPRESSAVG: 66500 2.07552 12.7136 7.14639 10.2828 25.0872 -9.57645 4.88606 -7.78216 2.39159 TIMING: 66500 CPU: 636.931, 0.00950326/step Wall: 636.931, 0.00950326/step, 0.0884331 hours remaining, 3829.031250 MB of memory in use. ENERGY: 66500 1925.3993 10400.4924 6907.7419 94.6513 -81150.2163 578.4367 0.0000 0.0000 24249.2013 -36994.2934 308.1620 -61243.4946 -36861.2601 309.5742 -633.0682 -610.5602 352392.6315 9.3410 9.8514 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 296.957 -182.202 96.2588 -182.202 141.831 -181.243 96.2588 -181.243 659.387 GPRESSURE: 67000 221.684 -62.5752 133.634 -53.5904 276.937 -240.403 47.453 -201.001 709.978 PRESSAVG: 67000 -4.06017 -22.0437 -12.5377 -22.0437 19.0038 0.93345 -12.5377 0.93345 6.4279 GPRESSAVG: 67000 -2.7712 -21.3032 -13.8077 -22.1746 18.1467 1.15702 -13.8768 0.501879 5.44046 TIMING: 67000 CPU: 641.698, 0.00953388/step Wall: 641.698, 0.00953388/step, 0.0873939 hours remaining, 3829.031250 MB of memory in use. ENERGY: 67000 1880.4348 10476.1668 6896.6519 86.5337 -81679.2488 798.4878 0.0000 0.0000 24599.7642 -36941.2097 312.6170 -61540.9738 -36687.6773 310.2359 366.0585 402.8661 349933.7388 7.1238 6.9386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 646.432 LDB: ============== END OF LOAD BALANCING =============== 646.432 LDB: =============== DONE WITH MIGRATION ================ 646.433 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 646.818 LDB: Largest compute 2986 load 0.043442 is 13.1% of average load 0.331837 LDB: Average compute 0.011284 is 3.4% of average load 0.331837 LDB: TIME 646.821 LOAD: AVG 0.331837 MAX 0.365028 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 646.823 LOAD: AVG 0.331837 MAX 0.365028 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 646.827 LOAD: AVG 0.331837 MAX 0.349806 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 646.83 LDB: =============== DONE WITH MIGRATION ================ 646.832 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 -145.964 -13.6705 207.338 -13.6705 39.8744 356.905 207.338 356.905 -107.885 GPRESSURE: 67500 67.2991 -275.717 319.343 -131 -128.315 310.697 -42.2195 384.934 -74.2867 PRESSAVG: 67500 11.7944 15.5254 -5.3514 15.5254 3.18646 48.3013 -5.3514 48.3013 0.328658 GPRESSAVG: 67500 11.2869 16.598 -5.72655 16.6259 0.941157 48.9123 -7.61606 47.0537 0.55769 TIMING: 67500 CPU: 646.495, 0.00959291/step Wall: 646.495, 0.00959291/step, 0.0866027 hours remaining, 3829.031250 MB of memory in use. ENERGY: 67500 1973.5105 10464.4863 6887.3650 91.5118 -81428.4860 569.3020 0.0000 0.0000 24266.3781 -37175.9323 308.3803 -61442.3104 -37073.0752 311.2410 -71.3249 -45.1010 349913.4460 5.1032 4.2619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 197.708 71.3279 187.032 71.3279 428.748 -137.552 187.032 -137.552 632.537 GPRESSURE: 68000 238.021 -86.9949 119.638 221.119 372.729 -160.161 145.655 48.6635 613.593 PRESSAVG: 68000 22.7586 -35.6667 3.67774 -35.6667 8.28433 27.5752 3.67774 27.5752 -6.10971 GPRESSAVG: 68000 22.9461 -34.4426 2.83975 -34.3069 8.42994 26.7437 4.49912 28.1043 -7.0633 TIMING: 68000 CPU: 651.274, 0.00955972/step Wall: 651.274, 0.00955972/step, 0.0849753 hours remaining, 3829.031250 MB of memory in use. ENERGY: 68000 1884.8209 10535.1118 6927.0111 104.3229 -81528.2908 727.7494 0.0000 0.0000 24158.8395 -37190.4353 307.0137 -61349.2748 -37115.6768 309.8368 419.6645 408.1143 349726.1352 8.3111 8.1042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 -69.4007 -196.294 -46.3741 -196.294 934.104 -45.2334 -46.3741 -45.2334 668.038 GPRESSURE: 68500 84.6052 0.413292 -214.548 -226.778 878.903 -37.3092 -86.1736 -232.464 649.296 PRESSAVG: 68500 3.78078 -55.6002 -14.943 -55.6002 -4.47716 -54.0017 -14.943 -54.0017 -4.5487 GPRESSAVG: 68500 3.1509 -53.7012 -13.073 -55.8919 -4.02138 -53.6792 -15.1519 -54.4198 -5.13229 TIMING: 68500 CPU: 656.039, 0.00952987/step Wall: 656.039, 0.00952987/step, 0.0833864 hours remaining, 3829.031250 MB of memory in use. ENERGY: 68500 1914.6494 10393.4219 6927.1797 89.5890 -81510.2559 750.1320 0.0000 0.0000 24418.3981 -37016.8858 310.3122 -61435.2839 -36782.8988 309.3686 510.9139 537.6013 350648.7053 -1.7484 -2.0009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 661.718 LDB: ============== END OF LOAD BALANCING =============== 661.718 LDB: =============== DONE WITH MIGRATION ================ 661.719 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 662.105 LDB: Largest compute 2920 load 0.040013 is 12.0% of average load 0.333757 LDB: Average compute 0.011309 is 3.4% of average load 0.333757 LDB: TIME 662.108 LOAD: AVG 0.333757 MAX 0.361191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 662.11 LOAD: AVG 0.333757 MAX 0.361191 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 662.115 LOAD: AVG 0.333757 MAX 0.351933 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 662.118 LDB: =============== DONE WITH MIGRATION ================ 662.121 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 356.674 -123.758 672.362 -123.758 -235.397 28.3511 672.362 28.3511 -146.646 GPRESSURE: 69000 369.189 -75.273 537.335 -68.1344 -116.362 33.1623 564.944 14.2145 -242.2 PRESSAVG: 69000 -12.4256 -25.3681 5.8134 -25.3681 7.22931 -41.5028 5.8134 -41.5028 8.63067 GPRESSAVG: 69000 -12.3544 -25.2549 6.99862 -22.7202 8.47505 -43.0847 5.48358 -40.0918 7.95742 TIMING: 69000 CPU: 660.848, 0.00961704/step Wall: 660.848, 0.00961704/step, 0.0828134 hours remaining, 3829.031250 MB of memory in use. ENERGY: 69000 1949.4479 10468.0741 6899.4335 89.6788 -81658.2985 544.0893 0.0000 0.0000 24365.9426 -37341.6321 309.6456 -61707.5748 -37230.4139 309.7903 -8.4564 3.5422 348685.4729 1.1448 1.3594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 -339.893 -366.586 73.7939 -366.586 236.289 -29.6659 73.7939 -29.6659 242.521 GPRESSURE: 69500 -120.29 -239.242 65.7157 -356.345 186.792 41.8375 180.792 -121.506 206.992 PRESSAVG: 69500 -6.86362 -24.448 38.7607 -24.448 2.53533 34.8015 38.7607 34.8015 -11.8168 GPRESSAVG: 69500 -4.90925 -25.7222 38.633 -23.9749 1.34026 34.3328 38.2484 35.8811 -12.4394 TIMING: 69500 CPU: 665.609, 0.00952153/step Wall: 665.609, 0.00952153/step, 0.0806685 hours remaining, 3829.031250 MB of memory in use. ENERGY: 69500 1953.4272 10493.4056 6837.1125 86.0990 -81514.4143 588.6418 0.0000 0.0000 24505.7499 -37049.9784 311.4223 -61555.7283 -36768.9132 309.0328 46.3058 91.1649 350732.0709 -5.3817 -5.3361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 441.544 -80.5864 -308.883 -80.5864 69.0283 378.267 -308.883 378.267 121.539 GPRESSURE: 70000 342.068 -111.512 -269.12 -131.137 251.678 381.145 -335.835 277.881 61.1495 PRESSAVG: 70000 -5.05183 -88.3863 28.6986 -88.3863 1.66721 -8.25836 28.6986 -8.25836 11.6203 GPRESSAVG: 70000 -5.30991 -89.3246 27.2204 -89.107 0.831126 -9.34715 29.2365 -5.45377 12.8057 TIMING: 70000 CPU: 670.396, 0.00957467/step Wall: 670.396, 0.00957467/step, 0.0797889 hours remaining, 3829.031250 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 1862.7237 10393.2676 6858.3411 83.2215 -81377.6263 616.6651 0.0000 0.0000 24455.0923 -37108.3150 310.7785 -61563.4073 -36880.1008 310.6176 210.7038 218.2984 349998.3560 2.7452 2.7756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 421.737 -110.42 -128.322 -110.42 484.105 352.752 -128.322 352.752 472.269 GPRESSURE: 70500 472.765 -14.4344 -174.604 -173.97 465.441 266.829 -163.976 251.1 529.734 PRESSAVG: 70500 -2.86591 -37.1135 42.0774 -37.1135 -7.97883 -15.9591 42.0774 -15.9591 12.043 GPRESSAVG: 70500 -3.69852 -35.9042 40.9203 -38.6673 -8.04439 -15.7323 42.0759 -14.2586 13.5416 TIMING: 70500 CPU: 675.667, 0.0105417/step Wall: 675.667, 0.0105417/step, 0.0863832 hours remaining, 3829.031250 MB of memory in use. ENERGY: 70500 1913.4840 10420.7891 6881.4520 89.7243 -81437.9451 584.0466 0.0000 0.0000 24490.8597 -37057.5894 311.2330 -61548.4491 -36917.8542 310.6452 459.3703 489.3133 349653.1366 0.3994 0.5996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 677.544 LDB: ============== END OF LOAD BALANCING =============== 677.544 LDB: =============== DONE WITH MIGRATION ================ 677.546 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 677.929 LDB: Largest compute 3017 load 0.042595 is 12.8% of average load 0.332491 LDB: Average compute 0.011279 is 3.4% of average load 0.332491 LDB: TIME 677.932 LOAD: AVG 0.332491 MAX 0.366129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 677.934 LOAD: AVG 0.332491 MAX 0.366129 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 677.938 LOAD: AVG 0.332491 MAX 0.350511 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 677.941 LDB: =============== DONE WITH MIGRATION ================ 677.943 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 306.781 -172.649 -116.036 -172.649 -252.797 191.348 -116.036 191.348 701.738 GPRESSURE: 71000 319.727 -208.093 -233.673 -208.69 -98.2645 173.603 31.4031 204.013 679.739 PRESSAVG: 71000 -4.51118 -66.5492 25.1243 -66.5492 6.23195 -21.4056 25.1243 -21.4056 4.93714 GPRESSAVG: 71000 -4.36946 -65.1548 24.9148 -67.3201 5.0705 -23.1549 24.4173 -20.2294 2.75889 TIMING: 71000 CPU: 680.444, 0.00955409/step Wall: 680.444, 0.00955409/step, 0.0769635 hours remaining, 3829.031250 MB of memory in use. ENERGY: 71000 1929.0070 10514.0102 6926.3010 100.6583 -81791.2388 842.9430 0.0000 0.0000 24410.2472 -37068.0722 310.2086 -61478.3194 -36806.6774 309.6344 251.9075 300.4004 349070.7760 2.2193 1.1533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -60.8861 -195.587 -98.9058 -195.587 -14.0842 -95.9938 -98.9058 -95.9938 353.701 GPRESSURE: 71500 -52.803 -268.635 -176.315 -23.5008 -60.7991 84.1588 -191.334 -75.3874 438.817 PRESSAVG: 71500 -9.53751 -26.9815 23.7162 -26.9815 -5.63961 -9.9981 23.7162 -9.9981 2.82389 GPRESSAVG: 71500 -9.78543 -28.052 23.5516 -26.6044 -6.86851 -9.80798 24.8774 -10.6174 3.73944 TIMING: 71500 CPU: 685.228, 0.00956877/step Wall: 685.228, 0.00956877/step, 0.0757527 hours remaining, 3829.031250 MB of memory in use. ENERGY: 71500 1896.8682 10528.2922 6853.4806 105.0331 -81504.9963 697.5011 0.0000 0.0000 24343.6219 -37080.1991 309.3619 -61423.8211 -36858.9923 310.2891 92.9101 108.4051 350906.5279 -4.1177 -4.3048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 -281.677 -178.08 -213.614 -178.08 154.879 270.887 -213.614 270.887 303.549 GPRESSURE: 72000 -196.93 -108.226 -52.9299 -139.562 125.727 272.627 -52.6642 89.7815 253.091 PRESSAVG: 72000 2.77287 -50.2106 -10.0562 -50.2106 5.59223 29.4509 -10.0562 29.4509 6.1209 GPRESSAVG: 72000 5.14909 -50.0878 -11.0351 -49.9375 5.13948 29.5808 -11.4417 29.8913 5.89095 TIMING: 72000 CPU: 689.994, 0.00953089/step Wall: 689.994, 0.00953089/step, 0.0741291 hours remaining, 3829.031250 MB of memory in use. ENERGY: 72000 1893.7799 10352.7626 6892.1761 100.4278 -81481.3752 785.5290 0.0000 0.0000 24373.8857 -37082.8141 309.7465 -61456.6998 -36936.1078 310.5378 58.9172 60.6291 351254.4940 4.8287 5.3932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 692.828 LDB: ============== END OF LOAD BALANCING =============== 692.828 LDB: =============== DONE WITH MIGRATION ================ 692.829 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 693.211 LDB: Largest compute 2920 load 0.043285 is 13.1% of average load 0.331665 LDB: Average compute 0.011290 is 3.4% of average load 0.331665 LDB: TIME 693.214 LOAD: AVG 0.331665 MAX 0.368161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 693.217 LOAD: AVG 0.331665 MAX 0.368161 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 693.221 LOAD: AVG 0.331665 MAX 0.34975 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 693.223 LDB: =============== DONE WITH MIGRATION ================ 693.225 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -143.687 189.227 92.3779 189.227 142.541 10.1066 92.3779 10.1066 -354.249 GPRESSURE: 72500 -64.4477 131.523 118.295 147.32 58.2968 -50.9983 107.709 -74.0008 -230.566 PRESSAVG: 72500 6.9972 -65.0631 -17.4161 -65.0631 0.525171 -10.8441 -17.4161 -10.8441 1.37035 GPRESSAVG: 72500 6.09332 -65.6184 -16.25 -64.6938 0.893089 -12.2951 -18.1042 -8.97152 1.62816 TIMING: 72500 CPU: 694.789, 0.00959025/step Wall: 694.789, 0.00959025/step, 0.0732589 hours remaining, 3829.031250 MB of memory in use. ENERGY: 72500 1929.0312 10496.0256 6880.3539 86.0257 -81339.6637 511.4189 0.0000 0.0000 24670.7453 -36766.0631 313.5190 -61436.8084 -36377.0222 309.3365 -118.4650 -78.9057 351121.3700 2.9642 2.8715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 -173.631 -114.257 -193.19 -114.257 463.846 424.347 -193.19 424.347 189.047 GPRESSURE: 73000 -389.684 -254.19 -217.94 -93.4957 646.572 462.256 -222.013 289.919 263.333 PRESSAVG: 73000 16.5593 -47.5731 -18.0868 -47.5731 -5.70512 -7.77882 -18.0868 -7.77882 7.14372 GPRESSAVG: 73000 15.7785 -47.2348 -16.8362 -47.997 -4.72914 -7.41876 -17.6235 -8.30261 7.88001 TIMING: 73000 CPU: 699.595, 0.00961149/step Wall: 699.595, 0.00961149/step, 0.0720862 hours remaining, 3829.031250 MB of memory in use. ENERGY: 73000 1939.3476 10496.6314 6921.1901 91.6155 -81358.2164 599.0900 0.0000 0.0000 24555.8430 -36754.4987 312.0588 -61310.3417 -36546.8421 311.7146 159.7543 173.4071 350215.0231 5.9993 6.3098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 -445.166 138.072 30.1064 138.072 -706.465 112.981 30.1064 112.981 -489.659 GPRESSURE: 73500 -275.193 138.014 38.7098 155.192 -831.108 -24.095 108.556 168.082 -354.16 PRESSAVG: 73500 -21.9194 -18.4938 -28.4937 -18.4938 -14.7939 33.0658 -28.4937 33.0658 3.37037 GPRESSAVG: 73500 -21.1236 -18.2825 -27.8182 -16.8346 -16.278 32.6607 -30.2034 31.8559 2.86153 TIMING: 73500 CPU: 704.405, 0.0096202/step Wall: 704.405, 0.0096202/step, 0.0708153 hours remaining, 3829.031250 MB of memory in use. ENERGY: 73500 1891.4188 10447.9348 6838.6512 76.5877 -80992.1189 421.9207 0.0000 0.0000 24611.0524 -36704.5533 312.7605 -61315.6057 -36438.8343 311.1738 -547.0965 -486.8205 351000.6542 -11.1143 -11.5133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 708.204 LDB: ============== END OF LOAD BALANCING =============== 708.204 LDB: =============== DONE WITH MIGRATION ================ 708.205 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 708.591 LDB: Largest compute 2920 load 0.046831 is 14.0% of average load 0.333559 LDB: Average compute 0.011305 is 3.4% of average load 0.333559 LDB: TIME 708.594 LOAD: AVG 0.333559 MAX 0.370881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 708.596 LOAD: AVG 0.333559 MAX 0.370881 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 708.601 LOAD: AVG 0.333559 MAX 0.351747 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 708.604 LDB: =============== DONE WITH MIGRATION ================ 708.606 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 58.7669 199.583 -58.0522 199.583 38.2286 179.08 -58.0522 179.08 135.36 GPRESSURE: 74000 76.0506 73.6351 -87.1216 251.381 152.292 101.865 -118.15 262.123 98.2619 PRESSAVG: 74000 3.99594 -24.7188 -97.2728 -24.7188 -0.333455 18.6057 -97.2728 18.6057 8.01148 GPRESSAVG: 74000 3.84392 -25.7912 -95.7943 -23.7998 -0.294322 19.5529 -97.6262 20.0855 7.48978 TIMING: 74000 CPU: 709.243, 0.00967603/step Wall: 709.243, 0.00967603/step, 0.0698824 hours remaining, 3829.031250 MB of memory in use. ENERGY: 74000 1910.2991 10514.9762 6891.1613 89.8474 -81267.9043 427.3442 0.0000 0.0000 24454.3058 -36979.9702 310.7685 -61434.2760 -36836.3495 310.8953 77.4518 108.8680 349074.7104 3.8913 3.6798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 250.82 243.489 11.3016 243.489 644.783 -134.168 11.3016 -134.168 568.275 GPRESSURE: 74500 234.998 -9.81277 -30.3414 236.778 671.512 -166.066 223.668 -143.85 643.553 PRESSAVG: 74500 6.96266 -24.1448 -13.9281 -24.1448 8.78089 23.6267 -13.9281 23.6267 17.2374 GPRESSAVG: 74500 6.49628 -23.7144 -12.7978 -24.7237 7.75476 23.219 -15.8685 22.3054 17.5037 TIMING: 74500 CPU: 714.034, 0.00958225/step Wall: 714.034, 0.00958225/step, 0.0678743 hours remaining, 3829.031250 MB of memory in use. ENERGY: 74500 1884.6857 10505.1269 6902.5079 82.7919 -81696.9636 818.1621 0.0000 0.0000 24288.3483 -37215.3407 308.6595 -61503.6890 -37096.4087 310.1962 487.9593 516.6876 349096.3935 10.9937 10.5849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 7.80369 -445.823 45.2092 -445.823 -39.7286 253.88 45.2092 253.88 -268.784 GPRESSURE: 75000 -103.124 -437.251 -72.5415 -663.433 105.697 325.068 -25.1868 272.855 -200.677 PRESSAVG: 75000 -6.76151 -63.7042 -22.3634 -63.7042 21.8292 -21.5101 -22.3634 -21.5101 13.4392 GPRESSAVG: 75000 -6.46202 -63.9012 -22.653 -65.5181 20.4546 -19.4015 -23.3234 -21.0359 12.9493 TIMING: 75000 CPU: 718.858, 0.00964807/step Wall: 718.858, 0.00964807/step, 0.0670005 hours remaining, 3829.031250 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 1867.9847 10477.9577 6873.8063 96.3381 -81390.2832 495.6030 0.0000 0.0000 24343.6097 -37234.9837 309.3618 -61578.5934 -37092.7469 309.8723 -100.2363 -66.0350 350023.8743 9.5023 8.9806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 723.637 LDB: ============== END OF LOAD BALANCING =============== 723.637 LDB: =============== DONE WITH MIGRATION ================ 723.638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 724.036 LDB: Largest compute 402 load 0.041289 is 12.2% of average load 0.337194 LDB: Average compute 0.011291 is 3.3% of average load 0.337194 LDB: TIME 724.039 LOAD: AVG 0.337194 MAX 0.377984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 724.041 LOAD: AVG 0.337194 MAX 0.377984 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 724.046 LOAD: AVG 0.337194 MAX 0.355377 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 724.049 LDB: =============== DONE WITH MIGRATION ================ 724.052 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 -287.045 208.38 74.1861 208.38 -93.21 -214.994 74.1861 -214.994 -1322.45 GPRESSURE: 75500 -345.081 136.064 -43.9644 66.0288 -15.2459 -145.787 78.9814 -299.286 -1258.96 PRESSAVG: 75500 11.0267 -66.8658 31.0959 -66.8658 15.6163 -31.5968 31.0959 -31.5968 5.31423 GPRESSAVG: 75500 11.5105 -67.1559 30.4921 -69.1259 14.5753 -32.6158 31.5705 -30.8426 4.8825 TIMING: 75500 CPU: 723.716, 0.00971727/step Wall: 723.716, 0.00971727/step, 0.0661314 hours remaining, 3829.031250 MB of memory in use. ENERGY: 75500 1926.2429 10466.4375 6893.7342 86.8720 -81240.2269 551.2101 0.0000 0.0000 24389.8020 -36925.9283 309.9488 -61315.7302 -36738.5584 309.5649 -567.5685 -539.7624 350882.9391 10.6524 10.3228 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 287.015 -80.5733 300.025 -80.5733 531.537 477.669 300.025 477.669 -59.44 GPRESSURE: 76000 285.701 -119.195 297.279 -15.4157 522.067 428.011 179.199 322.218 26.1567 PRESSAVG: 76000 -1.06341 -65.1417 -0.955121 -65.1417 -5.58083 -33.948 -0.955121 -33.948 13.3548 GPRESSAVG: 76000 -1.81114 -66.7541 -0.371029 -68.1832 -6.56874 -32.699 0.445246 -35.6354 14.0639 TIMING: 76000 CPU: 728.51, 0.00958744/step Wall: 728.51, 0.00958744/step, 0.0639162 hours remaining, 3829.031250 MB of memory in use. ENERGY: 76000 1933.8659 10484.7229 6916.3160 89.3140 -81440.6446 631.8057 0.0000 0.0000 24459.4299 -36925.1903 310.8336 -61384.6201 -36669.3145 309.6105 253.0373 277.9750 350071.8971 2.2369 1.8947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 379.873 406.86 -203.583 406.86 514.788 -101.445 -203.583 -101.445 -360.839 GPRESSURE: 76500 453.733 600.175 -167.807 465.259 454.165 54.3213 -139.661 -106.291 -312.462 PRESSAVG: 76500 -2.12396 -35.5648 -7.65618 -35.5648 -10.0067 -70.3281 -7.65618 -70.3281 7.17033 GPRESSAVG: 76500 -1.41553 -36.2193 -8.80739 -33.0802 -9.13752 -69.4211 -9.42616 -73.2898 7.16443 TIMING: 76500 CPU: 733.292, 0.00956359/step Wall: 733.292, 0.00956359/step, 0.062429 hours remaining, 3829.031250 MB of memory in use. ENERGY: 76500 1890.9809 10424.5998 6904.6990 102.8656 -81439.9825 699.9434 0.0000 0.0000 24690.2851 -36726.6086 313.7674 -61416.8937 -36413.3054 310.1122 177.9405 198.4786 351762.0240 -1.6534 -1.1295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 739.025 LDB: ============== END OF LOAD BALANCING =============== 739.025 LDB: =============== DONE WITH MIGRATION ================ 739.026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 739.416 LDB: Largest compute 2920 load 0.042769 is 12.9% of average load 0.331404 LDB: Average compute 0.011290 is 3.4% of average load 0.331404 LDB: TIME 739.418 LOAD: AVG 0.331404 MAX 0.379992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3829.03 MB LDB: TIME 739.421 LOAD: AVG 0.331404 MAX 0.379992 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: TIME 739.425 LOAD: AVG 0.331404 MAX 0.349443 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3829.03 MB LDB: ============== END OF LOAD BALANCING =============== 739.428 LDB: =============== DONE WITH MIGRATION ================ 739.43 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 -98.5484 0.908022 -0.38362 0.908022 -87.9568 -149.117 -0.38362 -149.117 -548.201 GPRESSURE: 77000 -82.931 -61.3099 -103.069 66.1598 -99.513 -213.312 -153.416 -13.9925 -547.557 PRESSAVG: 77000 6.93373 14.6424 51.1208 14.6424 22.5759 -33.1242 51.1208 -33.1242 3.02542 GPRESSAVG: 77000 6.3206 14.0091 50.9595 14.5104 21.9224 -31.8712 51.5779 -34.0758 4.93927 TIMING: 77000 CPU: 738.143, 0.00970176/step Wall: 738.143, 0.00970175/step, 0.0619834 hours remaining, 3829.031250 MB of memory in use. ENERGY: 77000 1942.2938 10503.0631 6921.0309 90.7852 -81207.6194 441.7508 0.0000 0.0000 24406.6491 -36902.0464 310.1629 -61308.6955 -36716.5518 311.2795 -244.9022 -243.3337 349839.6733 10.8450 11.0608 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 -429.204 -233.006 58.5661 -233.006 -529.201 139.773 58.5661 139.773 356.557 GPRESSURE: 77500 -292.747 -292.338 30.7248 -281.388 -490.978 230.123 118.819 383.099 216.715 PRESSAVG: 77500 8.87579 -31.6696 -95.4501 -31.6696 1.1986 -22.4492 -95.4501 -22.4492 -1.058 GPRESSAVG: 77500 8.14312 -29.7782 -94.9171 -30.6546 -0.221215 -22.57 -95.9751 -24.2743 -0.740045 TIMING: 77500 CPU: 742.914, 0.00954233/step Wall: 742.914, 0.00954234/step, 0.0596396 hours remaining, 3829.031250 MB of memory in use. ENERGY: 77500 1933.9859 10330.8748 6910.1958 95.9555 -81192.2715 439.1493 0.0000 0.0000 24426.0162 -37056.0941 310.4090 -61482.1103 -36885.5529 310.5975 -200.6157 -189.0035 350309.4582 3.0055 2.3940 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 -738.171 -429.514 -182.791 -429.514 -213.264 -91.9244 -182.791 -91.9244 -555.967 GPRESSURE: 78000 -655.848 -449.96 -52.206 -475.261 -214.906 -35.2301 -137.585 9.80313 -632.737 PRESSAVG: 78000 10.7578 -6.55699 -30.7075 -6.55699 -6.47949 -44.4591 -30.7075 -44.4591 -4.51345 GPRESSAVG: 78000 9.43713 -6.93266 -28.1595 -5.58331 -5.91434 -43.6148 -31.0566 -41.9389 -5.41512 TIMING: 78000 CPU: 747.687, 0.00954694/step Wall: 747.687, 0.00954694/step, 0.0583424 hours remaining, 3841.031250 MB of memory in use. ENERGY: 78000 1881.0004 10467.8337 6912.7048 83.0483 -81243.2019 480.2626 0.0000 0.0000 24542.1331 -36876.2190 311.8846 -61418.3521 -36682.3641 310.4030 -502.4672 -501.1638 351647.3211 -0.0784 -0.6308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 207.097 105.97 -227.295 105.97 196.208 120.82 -227.295 120.82 -286.188 GPRESSURE: 78500 111.472 152.895 -268.704 199.068 291.716 -44.6926 -89.6705 7.88667 -266.298 PRESSAVG: 78500 6.1637 -20.4095 -58.3539 -20.4095 3.35228 -2.42008 -58.3539 -2.42008 2.88145 GPRESSAVG: 78500 4.41253 -21.5375 -58.6987 -21.5459 6.1881 -1.59871 -59.6953 -4.53575 3.18627 TIMING: 78500 CPU: 752.467, 0.0095598/step Wall: 752.467, 0.0095598/step, 0.0570932 hours remaining, 3841.031250 MB of memory in use. ENERGY: 78500 1926.9431 10461.1764 6938.7622 93.2228 -81731.1501 746.0260 0.0000 0.0000 24526.3080 -37038.7115 311.6835 -61565.0195 -36806.5611 310.5425 39.0388 45.6298 350642.0874 4.1325 4.5956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 754.341 LDB: ============== END OF LOAD BALANCING =============== 754.341 LDB: =============== DONE WITH MIGRATION ================ 754.342 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 754.723 LDB: Largest compute 1074 load 0.041907 is 12.6% of average load 0.332320 LDB: Average compute 0.011260 is 3.4% of average load 0.332320 LDB: TIME 754.726 LOAD: AVG 0.33232 MAX 0.366485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 754.729 LOAD: AVG 0.33232 MAX 0.366485 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 754.733 LOAD: AVG 0.33232 MAX 0.350219 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 754.736 LDB: =============== DONE WITH MIGRATION ================ 754.738 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 227.033 308.497 37.8341 308.497 78.8243 -170.132 37.8341 -170.132 401.354 GPRESSURE: 79000 177.968 281.318 124.183 285.692 165.592 -132.459 75.8863 -229.869 436.542 PRESSAVG: 79000 15.0378 12.6593 -12.7871 12.6593 2.72583 27.2538 -12.7871 27.2538 8.30479 GPRESSAVG: 79000 13.1359 11.7962 -10.5683 13.016 4.68578 26.9057 -12.581 25.7425 9.80726 TIMING: 79000 CPU: 757.244, 0.00955291/step Wall: 757.244, 0.00955291/step, 0.0557253 hours remaining, 3841.031250 MB of memory in use. ENERGY: 79000 1880.8610 10463.3922 6878.8310 104.2208 -81370.3381 737.1250 0.0000 0.0000 24477.3441 -36828.5641 311.0613 -61305.9082 -36621.4011 310.2613 235.7370 260.0338 350976.5912 8.6895 9.2097 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 116.947 -231.248 156.391 -231.248 515.922 146.626 156.391 146.626 -663.78 GPRESSURE: 79500 36.9789 -175.765 256.902 -59.3371 488.348 51.4671 67.1574 137.571 -535.132 PRESSAVG: 79500 3.80574 2.90008 -29.992 2.90008 -12.2321 -22.0736 -29.992 -22.0736 7.35675 GPRESSAVG: 79500 2.34979 3.09477 -29.5408 5.57947 -13.2323 -24.2142 -26.0854 -20.7636 5.05942 TIMING: 79500 CPU: 762.009, 0.00952971/step Wall: 762.009, 0.00952971/step, 0.0542664 hours remaining, 3841.031250 MB of memory in use. ENERGY: 79500 1929.8441 10543.9706 6883.9397 89.9819 -81349.3832 576.1729 0.0000 0.0000 24220.5722 -37104.9019 307.7982 -61325.4741 -37106.6451 312.1887 -10.3035 -3.2683 349256.7601 -0.3566 -1.9410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 456.794 -245.02 14.1677 -245.02 110.861 204.82 14.1677 204.82 198.915 GPRESSURE: 80000 419.273 -240.482 -26.2082 -138.522 97.6163 64.0683 76.0978 402.39 271.997 PRESSAVG: 80000 -9.70658 -10.624 -32.62 -10.624 -0.867844 -32.4597 -32.62 -32.4597 -6.11021 GPRESSAVG: 80000 -8.57121 -11.2656 -36.6913 -9.40541 -1.35986 -33.2699 -32.9638 -33.9225 -5.16689 TIMING: 80000 CPU: 766.765, 0.00951222/step Wall: 766.765, 0.00951222/step, 0.0528457 hours remaining, 3841.031250 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 1922.6286 10515.4916 6916.1863 104.5623 -81570.2379 708.3325 0.0000 0.0000 24428.2326 -36974.8040 310.4372 -61403.0366 -36875.8076 310.8909 255.5232 262.9620 349877.7677 -5.5615 -5.0327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 769.599 LDB: ============== END OF LOAD BALANCING =============== 769.599 LDB: =============== DONE WITH MIGRATION ================ 769.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 769.984 LDB: Largest compute 2920 load 0.041633 is 12.5% of average load 0.333919 LDB: Average compute 0.011276 is 3.4% of average load 0.333919 LDB: TIME 769.986 LOAD: AVG 0.333919 MAX 0.362232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 769.989 LOAD: AVG 0.333919 MAX 0.362232 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 769.992 LOAD: AVG 0.333919 MAX 0.352024 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 769.994 LDB: =============== DONE WITH MIGRATION ================ 769.997 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 125.57 -375.598 -5.68421 -375.598 -271.947 -118.191 -5.68421 -118.191 -96.4072 GPRESSURE: 80500 77.8596 -195.129 73.2731 -419.086 -207.713 -94.7866 -25.9585 30.3971 -46.5103 PRESSAVG: 80500 1.85769 4.14583 45.0336 4.14583 3.84609 38.8686 45.0336 38.8686 6.79848 GPRESSAVG: 80500 1.65973 2.79482 45.1784 3.92636 3.8193 38.654 43.2607 39.9856 7.90756 TIMING: 80500 CPU: 771.55, 0.00957103/step Wall: 771.55, 0.00957103/step, 0.0518431 hours remaining, 3841.031250 MB of memory in use. ENERGY: 80500 1973.8395 10453.6497 6873.9330 79.2898 -81513.6396 535.6182 0.0000 0.0000 24646.2019 -36951.1076 313.2071 -61597.3095 -36647.9513 309.5592 -80.9281 -58.7880 350336.4795 4.1674 4.4622 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 6.53428 172.871 -151.179 172.871 218.519 -117.765 -151.179 -117.765 -337.084 GPRESSURE: 81000 80.1072 126.237 -171.43 137.834 161.011 -157.483 -134.862 -124.164 -243.054 PRESSAVG: 81000 2.58664 -44.3272 15.7336 -44.3272 7.83345 -22.9694 15.7336 -22.9694 4.20491 GPRESSAVG: 81000 2.44149 -45.6965 14.4698 -46.2297 5.81229 -20.4964 15.294 -23.9635 3.99359 TIMING: 81000 CPU: 776.338, 0.00957594/step Wall: 776.338, 0.00957594/step, 0.0505397 hours remaining, 3841.031250 MB of memory in use. ENERGY: 81000 1920.4678 10409.8261 6935.3666 82.2463 -81217.0774 575.9464 0.0000 0.0000 24405.1043 -36888.1198 310.1432 -61293.2241 -36707.3404 310.5893 -37.3434 -0.6452 350879.5685 4.8750 4.0825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 -2.72472 156.5 -97.5951 156.5 96.2522 222.107 -97.5951 222.107 1033.72 GPRESSURE: 81500 -20.1618 167.609 -56.1157 54.4981 129.328 227.954 -54.0375 298.664 1013.3 PRESSAVG: 81500 -5.97502 -87.8491 -22.1222 -87.8491 5.43525 -39.6966 -22.1222 -39.6966 9.9285 GPRESSAVG: 81500 -5.32819 -87.863 -22.3012 -88.524 5.02194 -41.0827 -22.4156 -38.3768 10.5193 TIMING: 81500 CPU: 781.125, 0.0095728/step Wall: 781.125, 0.0095728/step, 0.0491936 hours remaining, 3841.031250 MB of memory in use. ENERGY: 81500 1949.6867 10380.0699 6874.2959 85.0352 -81445.5511 712.6437 0.0000 0.0000 24223.2009 -37220.6189 307.8316 -61443.8198 -37165.6547 309.9103 375.7495 374.1560 350644.2427 3.1296 3.4043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 784.91 LDB: ============== END OF LOAD BALANCING =============== 784.91 LDB: =============== DONE WITH MIGRATION ================ 784.912 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 785.299 LDB: Largest compute 135 load 0.042839 is 12.9% of average load 0.331985 LDB: Average compute 0.011293 is 3.4% of average load 0.331985 LDB: TIME 785.302 LOAD: AVG 0.331985 MAX 0.368894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 785.305 LOAD: AVG 0.331985 MAX 0.368894 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 785.31 LOAD: AVG 0.331985 MAX 0.349739 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 785.313 LDB: =============== DONE WITH MIGRATION ================ 785.314 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 27.3955 -193.158 344.371 -193.158 -499.479 -247.676 344.371 -247.676 -181.063 GPRESSURE: 82000 38.5724 -204.095 336.553 -129.353 -425.381 -308.5 236.958 -226.661 -248.28 PRESSAVG: 82000 -3.08265 -42.2739 -58.1053 -42.2739 9.71835 35.2754 -58.1053 35.2754 -17.9891 GPRESSAVG: 82000 -2.4958 -42.7427 -56.5399 -41.094 9.08716 33.3597 -56.7878 33.5914 -18.1163 TIMING: 82000 CPU: 785.92, 0.00959117/step Wall: 785.92, 0.00959117/step, 0.0479558 hours remaining, 3841.031250 MB of memory in use. ENERGY: 82000 1934.9123 10472.6046 6840.5176 94.1600 -81315.9939 568.0725 0.0000 0.0000 24439.0316 -36966.6954 310.5744 -61405.7269 -36730.2656 308.8943 -217.7155 -211.6961 350638.7344 -3.7845 -3.8416 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 -262.414 112.661 -256.276 112.661 -495.844 97.929 -256.276 97.929 221.934 GPRESSURE: 82500 -235.266 130.284 -328.844 35.4025 -476.386 97.2462 -22.2051 1.80166 191.764 PRESSAVG: 82500 6.8215 -65.606 -40.1265 -65.606 -1.0737 13.8532 -40.1265 13.8532 0.166706 GPRESSAVG: 82500 6.24904 -65.5847 -40.6083 -66.5265 1.17028 13.0867 -38.1866 12.8566 2.15565 TIMING: 82500 CPU: 790.69, 0.00953989/step Wall: 790.69, 0.00953989/step, 0.0463745 hours remaining, 3841.031250 MB of memory in use. ENERGY: 82500 1935.2752 10441.0874 6890.3838 85.9847 -81560.8121 650.0623 0.0000 0.0000 24158.3483 -37399.6703 307.0074 -61558.0187 -37289.6865 309.6788 -178.7745 -173.2961 350825.7005 1.9715 3.1917 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 -69.2862 -4.41857 -258.764 -4.41857 -928.393 -517.143 -258.764 -517.143 -646.544 GPRESSURE: 83000 -179.187 -83.1657 -198.128 -13.2696 -796.035 -495.144 24.241 -319.828 -590.89 PRESSAVG: 83000 7.19373 -0.541156 -36.0242 -0.541156 -6.9341 20.7975 -36.0242 20.7975 -0.15713 GPRESSAVG: 83000 5.75453 -1.01889 -36.8094 2.70982 -7.20318 21.8791 -36.9477 23.675 0.624038 TIMING: 83000 CPU: 795.441, 0.00950078/step Wall: 795.441, 0.00950078/step, 0.0448648 hours remaining, 3841.031250 MB of memory in use. ENERGY: 83000 1909.2794 10372.5561 6879.0172 87.4735 -81267.8775 433.7271 0.0000 0.0000 24326.3236 -37259.5007 309.1421 -61585.8242 -37076.0545 308.6794 -548.0742 -522.0372 349958.1731 0.0342 -0.2749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 800.201 LDB: ============== END OF LOAD BALANCING =============== 800.201 LDB: =============== DONE WITH MIGRATION ================ 800.202 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 800.586 LDB: Largest compute 2920 load 0.043710 is 13.2% of average load 0.331919 LDB: Average compute 0.011253 is 3.4% of average load 0.331919 LDB: TIME 800.589 LOAD: AVG 0.331919 MAX 0.363363 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 800.592 LOAD: AVG 0.331919 MAX 0.363363 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 800.597 LOAD: AVG 0.331919 MAX 0.349926 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 800.6 LDB: =============== DONE WITH MIGRATION ================ 800.602 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 -332.86 -12.5158 -213.306 -12.5158 -676.6 -66.4774 -213.306 -66.4774 -79.7561 GPRESSURE: 83500 -413.518 -52.7058 -169.801 -12.2673 -442.04 -37.5682 -89.0314 61.9855 -146.61 PRESSAVG: 83500 9.49647 7.36017 -0.363142 7.36017 -10.0012 13.2161 -0.363142 13.2161 -12.7424 GPRESSAVG: 83500 7.61772 5.68595 0.392344 6.93186 -9.54998 14.4148 -1.14771 12.4362 -15.6245 TIMING: 83500 CPU: 800.253, 0.00962583/step Wall: 800.253, 0.00962583/step, 0.0441184 hours remaining, 3841.031250 MB of memory in use. ENERGY: 83500 1926.2181 10488.9952 6841.2313 80.6356 -81506.6716 591.3558 0.0000 0.0000 24299.8941 -37278.3415 308.8062 -61578.2357 -37104.7065 309.3324 -363.0720 -334.0560 351537.8868 -4.4157 -5.8523 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 169.333 -217.886 273.747 -217.886 42.7329 -60.676 273.747 -60.676 201.224 GPRESSURE: 84000 71.8636 -65.7476 269.775 -95.746 133.224 127.504 154.436 -44.8964 268.899 PRESSAVG: 84000 -15.2999 19.8772 7.16001 19.8772 3.36882 27.7209 7.16001 27.7209 10.2258 GPRESSAVG: 84000 -15.1249 18.4363 6.03206 18.6202 4.25638 29.5295 5.66988 26.8535 10.317 TIMING: 84000 CPU: 805.033, 0.00955808/step Wall: 805.033, 0.00955808/step, 0.0424804 hours remaining, 3841.031250 MB of memory in use. ENERGY: 84000 1926.7894 10478.5154 6907.1992 98.9088 -81803.8322 702.7971 0.0000 0.0000 24269.4533 -37420.1690 308.4194 -61689.6223 -37343.2881 309.3139 137.7633 157.9955 349858.2961 -0.5684 -0.1838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 -285.324 -46.189 -210.526 -46.189 -30.2572 122.44 -210.526 122.44 335.051 GPRESSURE: 84500 -303.759 129.729 -117.277 -132.821 58.0723 81.2621 -298.98 32.2143 374.5 PRESSAVG: 84500 -3.5207 2.09147 -4.69544 2.09147 9.14999 32.2606 -4.69544 32.2606 0.330933 GPRESSAVG: 84500 -3.37417 1.99529 -4.62249 0.946969 9.96519 30.6116 -3.9304 32.5677 1.45578 TIMING: 84500 CPU: 809.815, 0.00956479/step Wall: 809.815, 0.00956479/step, 0.0411817 hours remaining, 3841.031250 MB of memory in use. ENERGY: 84500 1864.0866 10308.7664 6851.3059 92.7386 -81676.7601 758.0375 0.0000 0.0000 24539.9245 -37261.9005 311.8566 -61801.8250 -36850.9971 308.3161 6.4899 42.9379 349615.8923 1.9867 2.6823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 815.467 LDB: ============== END OF LOAD BALANCING =============== 815.467 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 815.469 LDB: ============= START OF LOAD BALANCING ============== 815.853 LDB: Largest compute 2920 load 0.042675 is 12.7% of average load 0.335793 LDB: Average compute 0.011317 is 3.4% of average load 0.335793 LDB: TIME 815.856 LOAD: AVG 0.335793 MAX 0.365779 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 815.858 LOAD: AVG 0.335793 MAX 0.365779 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 815.862 LOAD: AVG 0.335793 MAX 0.354081 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 815.865 LDB: =============== DONE WITH MIGRATION ================ 815.868 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 293.629 40.1917 2.91895 40.1917 -295.863 -11.6521 2.91895 -11.6521 -339.841 GPRESSURE: 85000 325.103 -126.435 -52.7135 84.6452 -260.27 8.31931 60.9724 -37.8137 -306.412 PRESSAVG: 85000 -9.01871 -33.378 -10.0034 -33.378 9.51641 29.8311 -10.0034 29.8311 2.01343 GPRESSAVG: 85000 -9.94302 -33.7383 -7.67238 -33.3169 8.55634 26.8241 -11.4242 31.0736 3.06204 TIMING: 85000 CPU: 814.58, 0.00953112/step Wall: 814.58, 0.00953112/step, 0.039713 hours remaining, 3841.031250 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 1922.5745 10389.0920 6859.1720 76.0322 -81434.9356 468.0241 0.0000 0.0000 24033.1246 -37686.9162 305.4161 -61720.0408 -37670.1062 309.4734 -114.0248 -80.5266 350061.6971 0.8370 0.5585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 102.491 9.75185 -35.6347 9.75185 590.518 -140.394 -35.6347 -140.394 199.22 GPRESSURE: 85500 149.812 64.0165 -109.44 -62.1775 613.799 -98.6931 -107.676 -230.803 190.812 PRESSAVG: 85500 6.37361 -47.8424 -8.34125 -47.8424 -0.849816 49.4439 -8.34125 49.4439 -20.0044 GPRESSAVG: 85500 5.63523 -48.4054 -9.8676 -49.7827 -1.21783 47.909 -7.05749 49.4996 -20.2847 TIMING: 85500 CPU: 819.394, 0.00962748/step Wall: 819.394, 0.00962748/step, 0.0387774 hours remaining, 3841.031250 MB of memory in use. ENERGY: 85500 1912.3995 10329.0646 6852.5050 86.1047 -81541.1716 658.5153 0.0000 0.0000 24302.0758 -37400.5068 308.8339 -61702.5826 -37277.0290 308.1415 297.4098 318.1410 349224.4238 -4.8269 -5.2891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 -467.905 -559.659 62.5477 -559.659 -126.833 -354.152 62.5477 -354.152 -913.62 GPRESSURE: 86000 -635.38 -477.801 56.6595 -519.247 -17.4879 -141.541 38.4853 -343.786 -694.528 PRESSAVG: 86000 -3.03959 -50.9488 -71.2262 -50.9488 -1.51738 -15.4454 -71.2262 -15.4454 11.3081 GPRESSAVG: 86000 -1.03911 -47.8569 -70.5031 -50.7072 -1.80699 -14.6455 -72.6011 -15.7264 11.408 TIMING: 86000 CPU: 824.23, 0.0096715/step Wall: 824.23, 0.0096715/step, 0.0376114 hours remaining, 3841.031250 MB of memory in use. ENERGY: 86000 1890.2375 10493.2342 6903.2968 83.7297 -81568.1385 669.1078 0.0000 0.0000 24300.6866 -37227.8460 308.8163 -61528.5327 -36966.8806 308.5509 -502.7860 -449.1321 349628.9940 2.2504 2.8540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -844.789 145.782 90.2584 145.782 38.3962 250.651 90.2584 250.651 28.0956 GPRESSURE: 86500 -773.721 -52.9233 35.7969 255.984 18.1428 251.173 18.3869 210.702 -13.1655 PRESSAVG: 86500 3.36907 -75.7195 4.18952 -75.7195 -9.69514 43.7287 4.18952 43.7287 -6.80004 GPRESSAVG: 86500 4.54638 -75.7171 6.29192 -74.438 -10.0529 44.1287 4.37207 43.1771 -5.81749 TIMING: 86500 CPU: 829.023, 0.00958619/step Wall: 829.023, 0.00958618/step, 0.0359482 hours remaining, 3841.031250 MB of memory in use. ENERGY: 86500 1908.6477 10484.5442 6877.1149 92.0630 -81279.9540 432.2890 0.0000 0.0000 24364.2731 -37121.0221 309.6244 -61485.2952 -37059.8744 311.0107 -259.4323 -256.2478 349035.0671 -4.3754 -3.7747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 830.901 LDB: ============== END OF LOAD BALANCING =============== 830.901 LDB: =============== DONE WITH MIGRATION ================ 830.902 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 831.29 LDB: Largest compute 1272 load 0.043719 is 13.1% of average load 0.334713 LDB: Average compute 0.011345 is 3.4% of average load 0.334713 LDB: TIME 831.293 LOAD: AVG 0.334713 MAX 0.362057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 831.295 LOAD: AVG 0.334713 MAX 0.362057 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 831.298 LOAD: AVG 0.334713 MAX 0.352879 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 831.301 LDB: =============== DONE WITH MIGRATION ================ 831.305 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 -152.853 1.58362 124.457 1.58362 -54.7157 268.623 124.457 268.623 -324.302 GPRESSURE: 87000 -45.3193 22.0585 66.6037 -40.5095 14.2722 278.25 171.245 266.487 -478.193 PRESSAVG: 87000 3.87714 -119.683 0.444201 -119.683 -13.0291 -8.39463 0.444201 -8.39463 -3.89679 GPRESSAVG: 87000 2.61794 -120.322 -0.0170593 -118.974 -11.5443 -8.99668 -0.362091 -5.89462 -3.8288 TIMING: 87000 CPU: 833.84, 0.00963474/step Wall: 833.84, 0.00963474/step, 0.0347921 hours remaining, 3841.031250 MB of memory in use. ENERGY: 87000 1884.4839 10457.0192 6895.4452 76.0521 -81512.9128 507.9890 0.0000 0.0000 24374.9053 -37317.0181 309.7595 -61691.9235 -37200.2542 310.3305 -177.2903 -169.7466 349967.5428 -4.3496 -4.2517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -230.155 -82.4003 136.366 -82.4003 -135.255 -237.663 136.366 -237.663 -814.138 GPRESSURE: 87500 -215.334 -221.015 222.283 -136.268 -173.246 -206.396 -47.123 -142.656 -736.8 PRESSAVG: 87500 3.27116 29.5216 -11.7615 29.5216 4.9277 57.8426 -11.7615 57.8426 -10.3986 GPRESSAVG: 87500 2.32323 28.1057 -13.0332 29.698 5.08909 57.4235 -12.5185 59.3754 -9.82235 TIMING: 87500 CPU: 838.61, 0.00953821/step Wall: 838.61, 0.00953821/step, 0.0331188 hours remaining, 3841.031250 MB of memory in use. ENERGY: 87500 1923.9137 10453.5311 6864.3198 92.6799 -81558.8329 661.5800 0.0000 0.0000 24596.5948 -36966.2137 312.5767 -61562.8085 -36708.4536 309.1498 -393.1827 -375.1265 350404.0184 -0.7333 -0.8033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 380.286 78.3779 -229.128 78.3779 68.1406 -54.3426 -229.128 -54.3426 -310.954 GPRESSURE: 88000 339.537 95.6234 -150.111 91.6969 177.984 -29.6756 -250.813 -141.787 -335.134 PRESSAVG: 88000 12.8117 -39.8239 7.02931 -39.8239 1.1554 3.67807 7.02931 3.67807 -10.8643 GPRESSAVG: 88000 10.8916 -40.4182 9.51833 -40.7257 2.90669 2.84211 7.07706 4.11819 -7.78982 TIMING: 88000 CPU: 843.394, 0.0095684/step Wall: 843.394, 0.0095684/step, 0.0318947 hours remaining, 3841.031250 MB of memory in use. ENERGY: 88000 1901.9289 10502.5774 6860.8624 89.8133 -81161.1343 470.1647 0.0000 0.0000 24338.1270 -36997.6607 309.2921 -61335.7877 -36849.0158 310.5837 45.8244 60.7957 350681.1743 1.0343 2.0028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 846.218 LDB: ============== END OF LOAD BALANCING =============== 846.218 LDB: =============== DONE WITH MIGRATION ================ 846.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 846.603 LDB: Largest compute 2957 load 0.041801 is 12.5% of average load 0.333428 LDB: Average compute 0.011295 is 3.4% of average load 0.333428 LDB: TIME 846.606 LOAD: AVG 0.333428 MAX 0.363431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 846.608 LOAD: AVG 0.333428 MAX 0.363431 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 846.612 LOAD: AVG 0.333428 MAX 0.351471 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 846.614 LDB: =============== DONE WITH MIGRATION ================ 846.617 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 -175.231 97.599 -49.3891 97.599 31.1086 146.739 -49.3891 146.739 -205.881 GPRESSURE: 88500 -111.601 59.6886 -137.439 10.0046 19.9088 62.8888 -28.7656 303.93 -248.758 PRESSAVG: 88500 5.71228 6.3007 -3.38048 6.3007 -1.50213 14.984 -3.38048 14.984 -8.34372 GPRESSAVG: 88500 5.79499 7.44054 -4.08392 7.70297 -0.712235 15.4394 -5.59497 15.4048 -8.05831 TIMING: 88500 CPU: 848.187, 0.00958705/step Wall: 848.187, 0.00958705/step, 0.0306253 hours remaining, 3841.031250 MB of memory in use. ENERGY: 88500 1918.1053 10397.5474 6913.2463 102.6576 -81467.9181 602.2484 0.0000 0.0000 24307.7625 -37226.3506 308.9062 -61534.1131 -37105.9546 309.8475 -116.6679 -113.4835 349621.4634 -1.3779 -0.9919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 -310.696 75.3971 324.857 75.3971 479.529 -113.378 324.857 -113.378 1042.46 GPRESSURE: 89000 -269.777 77.7269 191.504 195.488 468.549 -112.321 212.771 -363.148 1035.71 PRESSAVG: 89000 5.53742 -38.0135 20.4492 -38.0135 4.94297 -20.4901 20.4492 -20.4901 -1.81569 GPRESSAVG: 89000 6.96611 -35.9 19.1013 -37.9963 5.0595 -19.2061 20.2094 -18.9899 -2.93796 TIMING: 89000 CPU: 852.997, 0.00961886/step Wall: 852.997, 0.00961886/step, 0.029391 hours remaining, 3841.031250 MB of memory in use. ENERGY: 89000 1875.9377 10518.6928 6859.0158 98.2818 -81667.0504 731.8779 0.0000 0.0000 24279.7272 -37303.5171 308.5499 -61583.2443 -37179.4793 310.1988 403.7636 411.4943 348935.4732 2.8882 3.0292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES 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 -87.9705 202.153 227.626 202.153 95.7713 -11.0655 227.626 -11.0655 -809.72 GPRESSURE: 89500 -174.855 161.002 341.29 145.503 149.684 131.771 410.335 -47.9347 -763.7 PRESSAVG: 89500 -2.76019 -21.8325 9.19435 -21.8325 -14.3376 7.48075 9.19435 7.48075 -4.23683 GPRESSAVG: 89500 -4.22929 -20.6971 10.5802 -21.9373 -15.0604 8.78186 9.84873 6.78573 -3.91177 TIMING: 89500 CPU: 857.799, 0.00960372/step Wall: 857.799, 0.00960372/step, 0.0280108 hours remaining, 3841.031250 MB of memory in use. ENERGY: 89500 1872.0304 10470.1425 6912.7944 81.8979 -81411.3391 569.4895 0.0000 0.0000 24282.7161 -37222.2683 308.5879 -61504.9844 -37053.2572 309.5149 -267.3064 -262.9570 350159.4448 -7.1115 -7.7338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 861.593 LDB: ============== END OF LOAD BALANCING =============== 861.593 LDB: =============== DONE WITH MIGRATION ================ 861.594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 861.978 LDB: Largest compute 2920 load 0.043360 is 13.0% of average load 0.333875 LDB: Average compute 0.011330 is 3.4% of average load 0.333875 LDB: TIME 861.981 LOAD: AVG 0.333875 MAX 0.365913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 861.983 LOAD: AVG 0.333875 MAX 0.365913 PROXIES: TOTAL 1111 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 861.986 LOAD: AVG 0.333875 MAX 0.352082 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 861.989 LDB: =============== DONE WITH MIGRATION ================ 861.992 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90000 TO 310 KELVIN. PRESSURE: 90000 -76.7101 -30.1398 278.79 -30.1398 660.27 6.48872 278.79 6.48872 380.693 GPRESSURE: 90000 0.433093 2.94103 209.374 103.84 454.054 213.83 248.306 66.3771 487.692 PRESSAVG: 90000 0.709291 -4.03247 46.1796 -4.03247 11.6306 5.9951 46.1796 5.9951 8.44834 GPRESSAVG: 90000 0.810446 -3.51978 47.4274 -0.434994 12.0368 4.97656 45.041 6.40993 8.50559 TIMING: 90000 CPU: 862.614, 0.00963175/step Wall: 862.614, 0.00963175/step, 0.0267549 hours remaining, 3841.031250 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 1861.5917 10505.4625 6906.3804 84.1213 -81683.4144 682.3588 0.0000 0.0000 24647.9473 -36995.5523 313.2293 -61643.4997 -36730.6438 309.5681 321.4177 314.0594 349278.6198 6.9294 7.1176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 115.131 -352.783 186.018 -352.783 49.0296 476.898 186.018 476.898 188.757 GPRESSURE: 90500 148.1 -399.508 136.786 -174.497 66.5847 326.664 186.597 342.986 174.552 PRESSAVG: 90500 0.419304 -26.9965 -1.8415 -26.9965 -2.75483 8.50378 -1.8415 8.50378 2.53606 GPRESSAVG: 90500 0.892157 -26.3973 -2.12089 -27.7349 -2.00656 6.4235 -2.00398 7.70657 2.26462 TIMING: 90500 CPU: 867.406, 0.00958254/step Wall: 867.406, 0.00958254/step, 0.0252873 hours remaining, 3841.031250 MB of memory in use. ENERGY: 90500 1907.0497 10439.7052 6921.3374 79.0738 -81406.6615 712.4946 0.0000 0.0000 24295.7017 -37051.2991 308.7529 -61347.0007 -36939.1803 311.1080 117.6393 129.7456 350226.8924 0.0668 0.3834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 -402.888 400.997 199.282 400.997 497.827 -240.868 199.282 -240.868 541.725 GPRESSURE: 91000 -388.298 139.952 232.245 429.036 443.002 -196.159 34.0165 -245.134 624.412 PRESSAVG: 91000 7.15718 -54.8958 -40.377 -54.8958 12.4664 18.6294 -40.377 18.6294 -4.79606 GPRESSAVG: 91000 6.69778 -55.5583 -42.0649 -54.9668 11.8806 16.4677 -39.7023 20.3691 -4.83694 TIMING: 91000 CPU: 872.187, 0.00956191/step Wall: 872.187, 0.00956191/step, 0.0239048 hours remaining, 3841.031250 MB of memory in use. ENERGY: 91000 1947.5672 10439.5980 6905.9960 94.4876 -81269.8911 420.9854 0.0000 0.0000 24486.4498 -36974.8071 311.1770 -61461.2569 -36710.1410 310.3144 212.2210 226.3719 349054.8658 4.9425 4.5805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 876.943 LDB: ============== END OF LOAD BALANCING =============== 876.943 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 876.945 LDB: ============= START OF LOAD BALANCING ============== 877.336 LDB: Largest compute 2920 load 0.044748 is 13.3% of average load 0.336341 LDB: Average compute 0.011315 is 3.4% of average load 0.336341 LDB: TIME 877.338 LOAD: AVG 0.336341 MAX 0.365306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 877.341 LOAD: AVG 0.336341 MAX 0.365306 PROXIES: TOTAL 1109 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 877.345 LOAD: AVG 0.336341 MAX 0.354637 PROXIES: TOTAL 1108 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 877.348 LDB: =============== DONE WITH MIGRATION ================ 877.349 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 223.175 -344.036 -176.503 -344.036 -99.7621 -19.6557 -176.503 -19.6557 -628.775 GPRESSURE: 91500 341.264 -266.736 -190.346 -469.419 -65.8987 -62.3196 -161.95 -40.4586 -626.298 PRESSAVG: 91500 -7.30855 -40.4631 -23.2891 -40.4631 7.58783 44.9309 -23.2891 44.9309 3.93301 GPRESSAVG: 91500 -7.04855 -39.278 -24.7506 -38.312 7.36063 46.4112 -20.6809 46.1721 4.07586 TIMING: 91500 CPU: 877.012, 0.009651/step Wall: 877.012, 0.009651/step, 0.0227871 hours remaining, 3841.031250 MB of memory in use. ENERGY: 91500 1981.0146 10366.1812 6884.0002 94.0895 -81428.2811 627.5312 0.0000 0.0000 24295.2322 -37180.2322 308.7470 -61475.4643 -36990.3497 310.4363 -168.4542 -116.9778 349140.6143 1.4041 1.4626 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 -395.797 83.1792 1.48148 83.1792 472.544 -174.82 1.48148 -174.82 -490.363 GPRESSURE: 92000 -317.675 59.239 106.211 18.4683 328.094 -166.895 -120.629 -288.144 -436.62 PRESSAVG: 92000 -1.2729 -30.576 -39.7718 -30.576 5.02089 20.4023 -39.7718 20.4023 -13.1793 GPRESSAVG: 92000 -0.691839 -30.42 -38.7073 -28.9738 4.43155 21.2087 -40.987 20.2773 -13.1453 TIMING: 92000 CPU: 881.829, 0.00963304/step Wall: 881.829, 0.00963304/step, 0.0214068 hours remaining, 3841.031250 MB of memory in use. ENERGY: 92000 1936.1110 10435.4447 6881.7825 87.2867 -81511.0569 646.4211 0.0000 0.0000 24401.0817 -37122.9292 310.0921 -61524.0109 -36952.4864 309.7561 -137.8720 -142.0667 349764.5399 -3.1438 -3.1352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -242.527 -97.0157 132.998 -97.0157 -316.015 125.357 132.998 125.357 262.74 GPRESSURE: 92500 -273.62 -143.398 -40.64 -182.961 -332.206 60.7522 58.9233 185.358 358.555 PRESSAVG: 92500 1.27759 -56.1763 -21.0385 -56.1763 18.7063 -13.2191 -21.0385 -13.2191 6.50244 GPRESSAVG: 92500 0.995012 -56.0368 -19.5651 -57.7337 19.809 -11.8892 -20.741 -14.2384 6.17217 TIMING: 92500 CPU: 886.632, 0.00960643/step Wall: 886.632, 0.00960643/step, 0.0200134 hours remaining, 3841.031250 MB of memory in use. ENERGY: 92500 1858.2702 10395.1591 6902.8044 97.9942 -81088.4353 439.2930 0.0000 0.0000 24471.3948 -36923.5197 310.9857 -61394.9145 -36642.7236 310.4555 -98.6003 -82.4237 350536.0515 8.8288 8.9921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 892.312 LDB: ============== END OF LOAD BALANCING =============== 892.313 LDB: =============== DONE WITH MIGRATION ================ 892.314 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 892.694 LDB: Largest compute 150 load 0.042544 is 12.8% of average load 0.331848 LDB: Average compute 0.011292 is 3.4% of average load 0.331848 LDB: TIME 892.697 LOAD: AVG 0.331848 MAX 0.360515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 892.699 LOAD: AVG 0.331848 MAX 0.360515 PROXIES: TOTAL 1108 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 892.703 LOAD: AVG 0.331848 MAX 0.349908 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 892.705 LDB: =============== DONE WITH MIGRATION ================ 892.709 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 -925.162 72.203 -18.1735 72.203 -114.429 46.5713 -18.1735 46.5713 -56.9157 GPRESSURE: 93000 -929.424 151.978 -41.1866 138.616 -40.4608 86.7008 60.9061 139.761 -137.551 PRESSAVG: 93000 0.54592 -39.2505 14.9043 -39.2505 -11.8472 22.7392 14.9043 22.7392 4.29056 GPRESSAVG: 93000 1.51627 -39.7154 16.4091 -41.5551 -11.4692 24.0116 17.5098 23.3121 3.96664 TIMING: 93000 CPU: 891.431, 0.00959741/step Wall: 891.431, 0.00959741/step, 0.0186616 hours remaining, 3841.031250 MB of memory in use. ENERGY: 93000 1953.3073 10555.9967 6956.9387 85.7142 -81359.8957 433.8931 0.0000 0.0000 24486.3949 -36887.6508 311.1763 -61374.0457 -36777.9373 311.4997 -365.5025 -369.1454 350474.1187 -2.3369 -1.9954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 547.864 -128.093 -233.624 -128.093 -168.583 11.6296 -233.624 11.6296 -192.66 GPRESSURE: 93500 612.168 -123.534 -290.058 -353.211 -124.695 -13.5226 -97.0217 148.21 -163.798 PRESSAVG: 93500 -6.84004 -26.295 -1.1088 -26.295 20.7389 55.6212 -1.1088 55.6212 -3.67411 GPRESSAVG: 93500 -7.56234 -26.3763 0.656428 -27.6921 18.7979 54.9849 -2.1872 55.1373 -3.78599 TIMING: 93500 CPU: 896.18, 0.00949902/step Wall: 896.18, 0.00949902/step, 0.017151 hours remaining, 3841.031250 MB of memory in use. ENERGY: 93500 1886.7759 10423.2587 6951.4107 89.3018 -81419.5417 556.7963 0.0000 0.0000 24353.0213 -37158.9770 309.4814 -61511.9983 -36967.3213 311.0366 62.2074 107.8916 350247.4880 3.4082 2.4832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 -2.45551 -52.0501 -238.235 -52.0501 -149.386 10.2349 -238.235 10.2349 -126.425 GPRESSURE: 94000 27.2023 -10.0068 -365.802 -145.125 -214.357 -32.8906 -78.7761 -15.5877 -46.3636 PRESSAVG: 94000 -2.5373 -93.6636 -60.9526 -93.6636 25.0413 -13.1991 -60.9526 -13.1991 5.07244 GPRESSAVG: 94000 -2.06795 -93.2277 -61.2457 -93.1022 23.9957 -15.836 -63.0033 -11.1072 5.77195 TIMING: 94000 CPU: 900.964, 0.00956726/step Wall: 900.964, 0.00956726/step, 0.0159454 hours remaining, 3841.031250 MB of memory in use. ENERGY: 94000 1859.9260 10507.2187 6935.6097 83.2931 -81664.9390 710.7562 0.0000 0.0000 24487.5584 -37080.5769 311.1911 -61568.1354 -36842.4077 310.3361 -92.7555 -77.8393 349853.5010 9.1921 9.2332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -597.604 -103.405 290.839 -103.405 41.3723 -23.1377 290.839 -23.1377 -46.4799 GPRESSURE: 94500 -613.59 -79.0159 257.233 -137.877 154.461 15.7685 296.458 -83.9904 -47.1955 PRESSAVG: 94500 7.37892 -68.5263 6.4364 -68.5263 -13.9492 34.3145 6.4364 34.3145 -13.0764 GPRESSAVG: 94500 6.74948 -68.5475 6.78791 -68.2543 -14.2245 34.5247 5.13014 33.5851 -11.632 TIMING: 94500 CPU: 905.776, 0.00962547/step Wall: 905.776, 0.00962547/step, 0.0147056 hours remaining, 3841.031250 MB of memory in use. ENERGY: 94500 1904.1256 10547.1725 6949.3073 89.1440 -81419.8095 557.7232 0.0000 0.0000 24452.7641 -36919.5726 310.7489 -61372.3368 -36682.8899 309.9554 -200.9037 -168.7750 350174.5254 -6.5489 -6.3690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 907.656 LDB: ============== END OF LOAD BALANCING =============== 907.657 LDB: =============== DONE WITH MIGRATION ================ 907.658 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 908.04 LDB: Largest compute 2920 load 0.041753 is 12.5% of average load 0.332717 LDB: Average compute 0.011280 is 3.4% of average load 0.332717 LDB: TIME 908.044 LOAD: AVG 0.332717 MAX 0.359091 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 908.046 LOAD: AVG 0.332717 MAX 0.359091 PROXIES: TOTAL 1107 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 908.049 LOAD: AVG 0.332717 MAX 0.350446 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 908.052 LDB: =============== DONE WITH MIGRATION ================ 908.053 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 12.3317 -18.429 157.705 -18.429 99.416 189.333 157.705 189.333 -80.0673 GPRESSURE: 95000 22.8488 23.0868 -20.6188 -68.7626 242.808 235.887 -37.0564 28.5772 -141.22 PRESSAVG: 95000 -8.29174 -35.1859 -9.04819 -35.1859 -23.5778 11.8498 -9.04819 11.8498 11.7019 GPRESSAVG: 95000 -8.09234 -35.0995 -10.2729 -33.6431 -22.6673 11.712 -9.62729 12.7449 10.9061 TIMING: 95000 CPU: 910.594, 0.00963532/step Wall: 910.594, 0.00963532/step, 0.0133824 hours remaining, 3841.031250 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 1904.4629 10458.3680 6951.5422 88.9272 -81727.6164 903.2213 0.0000 0.0000 24509.0789 -36912.0159 311.4646 -61421.0947 -36718.3052 310.8189 10.5601 41.4791 349501.3883 -6.7226 -6.6178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 295.669 -30.1718 -27.6198 -30.1718 -505.034 235.836 -27.6198 235.836 753.565 GPRESSURE: 95500 156.043 -48.3001 291.446 -141.952 -347.051 151.268 -134.291 109.875 792.087 PRESSAVG: 95500 7.38244 -13.7521 -42.3685 -13.7521 -7.30541 18.161 -42.3685 18.161 3.37225 GPRESSAVG: 95500 5.58555 -12.9962 -44.032 -12.7197 -6.63935 19.4772 -41.0998 16.1803 3.32635 TIMING: 95500 CPU: 915.43, 0.00967154/step Wall: 915.43, 0.00967154/step, 0.0120894 hours remaining, 3841.031250 MB of memory in use. ENERGY: 95500 1900.6665 10479.9735 6942.1863 73.1939 -81496.5604 532.4193 0.0000 0.0000 24420.5982 -37147.5228 310.3401 -61568.1209 -37050.5042 310.7459 181.3999 200.3595 350096.8478 1.1498 0.7575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -142.253 -204.705 225.474 -204.705 437.697 58.4442 225.474 58.4442 -19.8928 GPRESSURE: 96000 -72.512 -147.653 235.874 -83.1544 230.893 111.627 213.802 139.641 173.831 PRESSAVG: 96000 -15.2141 -31.3025 -59.4174 -31.3025 -17.0118 20.3984 -59.4174 20.3984 -1.169 GPRESSAVG: 96000 -14.9241 -32.0056 -58.8978 -31.5991 -16.8836 21.4779 -58.5681 21.5299 -0.833168 TIMING: 96000 CPU: 920.263, 0.00966643/step Wall: 920.263, 0.00966643/step, 0.0107405 hours remaining, 3841.031250 MB of memory in use. ENERGY: 96000 1924.4070 10473.5446 6911.4297 96.2058 -81079.5589 301.5065 0.0000 0.0000 24440.5846 -36931.8807 310.5941 -61372.4653 -36718.5051 310.1527 91.8503 110.7375 348910.2790 -11.1316 -10.8803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 923.083 LDB: ============== END OF LOAD BALANCING =============== 923.083 LDB: =============== DONE WITH MIGRATION ================ 923.084 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 923.479 LDB: Largest compute 3017 load 0.043996 is 13.0% of average load 0.338715 LDB: Average compute 0.011348 is 3.4% of average load 0.338715 LDB: TIME 923.482 LOAD: AVG 0.338715 MAX 0.374712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 923.484 LOAD: AVG 0.338715 MAX 0.374712 PROXIES: TOTAL 1106 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3841.03 MB LDB: TIME 923.491 LOAD: AVG 0.338715 MAX 0.356964 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 923.494 LDB: =============== DONE WITH MIGRATION ================ 923.496 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 173.915 -33.7435 -158.869 -33.7435 -1.34848 -165.566 -158.869 -165.566 -482.912 GPRESSURE: 96500 112.158 35.8362 -326.833 40.4429 39.4321 -194.42 -145.005 -219.931 -439.383 PRESSAVG: 96500 1.49552 -47.046 -3.85578 -47.046 7.4935 58.5198 -3.85578 58.5198 0.703245 GPRESSAVG: 96500 0.428024 -47.1156 -3.33874 -48.7042 9.75251 57.3564 -3.60601 60.5188 2.0877 TIMING: 96500 CPU: 925.102, 0.00967761/step Wall: 925.102, 0.00967761/step, 0.00940879 hours remaining, 3841.031250 MB of memory in use. ENERGY: 96500 1918.1404 10653.5508 6930.2613 106.5645 -81439.3538 694.5260 0.0000 0.0000 24370.6453 -36765.6655 309.7053 -61136.3108 -36577.4155 311.5268 -103.4485 -95.9311 349085.9074 3.2308 4.0894 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 -823.21 -212.717 -150.574 -212.717 -220.861 -47.2798 -150.574 -47.2798 -473.48 GPRESSURE: 97000 -870.57 -78.8207 -57.5242 -280.064 -44.274 22.8519 35.4403 -46.3147 -565.166 PRESSAVG: 97000 16.6478 -61.8611 29.0698 -61.8611 -4.94461 14.0125 29.0698 14.0125 -6.07523 GPRESSAVG: 97000 16.6227 -63.9764 27.7153 -62.9485 -4.28244 15.0717 29.0463 15.1081 -5.93709 TIMING: 97000 CPU: 929.865, 0.00952563/step Wall: 929.865, 0.00952563/step, 0.00793802 hours remaining, 3841.031250 MB of memory in use. ENERGY: 97000 1913.6458 10497.0240 6963.7516 91.5135 -81436.1844 462.2222 0.0000 0.0000 24400.2155 -37107.8120 310.0811 -61508.0274 -36980.7513 310.5305 -505.8505 -493.3365 349960.3201 1.8760 2.1344 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 -260.906 -225.027 -319.895 -225.027 -178.904 79.4085 -319.895 79.4085 -368.493 GPRESSURE: 97500 -270.546 -63.866 -278.799 -326.123 -185.583 318.402 -443.633 102.643 -297.448 PRESSAVG: 97500 0.636811 -52.5215 -25.9645 -52.5215 -4.91126 -13.7094 -25.9645 -13.7094 11.4237 GPRESSAVG: 97500 1.38859 -52.7685 -26.238 -50.9482 -5.92119 -11.72 -27.2832 -15.7291 12.494 TIMING: 97500 CPU: 934.651, 0.00957221/step Wall: 934.651, 0.00957221/step, 0.00664737 hours remaining, 3841.031250 MB of memory in use. ENERGY: 97500 1872.2572 10493.3572 6939.8823 88.8707 -81354.7131 527.1557 0.0000 0.0000 24389.6722 -37043.5179 309.9471 -61433.1900 -36806.7037 309.6228 -269.4342 -251.1924 351305.7516 2.3831 2.6538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 938.435 LDB: ============== END OF LOAD BALANCING =============== 938.435 LDB: =============== DONE WITH MIGRATION ================ 938.436 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 938.819 LDB: Largest compute 1272 load 0.043707 is 13.1% of average load 0.334624 LDB: Average compute 0.011299 is 3.4% of average load 0.334624 LDB: TIME 938.821 LOAD: AVG 0.334624 MAX 0.361184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 938.824 LOAD: AVG 0.334624 MAX 0.361184 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3841.03 MB LDB: TIME 938.826 LOAD: AVG 0.334624 MAX 0.352442 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 938.829 LDB: =============== DONE WITH MIGRATION ================ 938.831 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 -566.464 -118.075 -46.1362 -118.075 -242.48 -265.6 -46.1362 -265.6 266.74 GPRESSURE: 98000 -413.637 -76.1581 153.87 -174.834 -225.565 -288.36 -149.392 -128.694 265.383 PRESSAVG: 98000 8.52519 -45.6005 -53.6902 -45.6005 8.04282 -23.4408 -53.6902 -23.4408 -9.31789 GPRESSAVG: 98000 8.2971 -46.5642 -57.835 -42.4337 9.50859 -23.3444 -51.894 -23.0748 -9.85068 TIMING: 98000 CPU: 939.447, 0.0095928/step Wall: 939.447, 0.0095928/step, 0.00532933 hours remaining, 3841.031250 MB of memory in use. ENERGY: 98000 1890.4093 10493.9799 6868.0365 89.9705 -81464.7769 624.8190 0.0000 0.0000 24616.4318 -36881.1299 312.8288 -61497.5617 -36608.3117 309.5874 -180.7347 -124.6062 349939.9631 2.4167 2.6517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -179.315 431.837 78.0286 431.837 -42.3331 241.745 78.0286 241.745 -296.382 GPRESSURE: 98500 -200.212 295.542 136.515 316.884 -62.4936 265.521 -96.4091 234.841 -263.636 PRESSAVG: 98500 -4.25775 20.5717 -16.7824 20.5717 -7.07577 2.45139 -16.7824 2.45139 -6.24191 GPRESSAVG: 98500 -5.89825 22.6057 -16.8693 19.061 -4.97369 2.23661 -16.085 2.45036 -6.28525 TIMING: 98500 CPU: 944.193, 0.00949097/step Wall: 944.193, 0.00949097/step, 0.00395457 hours remaining, 3841.031250 MB of memory in use. ENERGY: 98500 1871.8969 10386.3928 6895.0884 82.5434 -81444.9893 684.5835 0.0000 0.0000 24364.9308 -37159.5534 309.6327 -61524.4842 -37029.8692 310.0272 -172.6766 -175.4470 351955.3476 -5.8585 -5.7191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -269.722 -143.861 324.305 -143.861 -347.646 274.16 324.305 274.16 -521.76 GPRESSURE: 99000 -293.466 -243.563 577.746 -184.824 -242.554 297.073 128.477 -4.30133 -595.734 PRESSAVG: 99000 -16.16 74.3861 -13.6374 74.3861 -1.31151 -21.8063 -13.6374 -21.8063 16.512 GPRESSAVG: 99000 -14.1018 74.2759 -13.6043 72.9424 -2.40288 -21.2931 -13.0621 -21.7787 17.3565 TIMING: 99000 CPU: 948.956, 0.00952729/step Wall: 948.956, 0.00952729/step, 0.00264647 hours remaining, 3841.031250 MB of memory in use. ENERGY: 99000 1905.4894 10370.7213 6927.5199 95.8428 -81335.4713 549.9266 0.0000 0.0000 24447.0327 -37038.9385 310.6761 -61485.9712 -36901.3947 310.0279 -379.7095 -377.2512 350477.1950 -0.3198 0.2839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 953.666 LDB: ============== END OF LOAD BALANCING =============== 953.666 LDB: =============== DONE WITH MIGRATION ================ 953.668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 954.049 LDB: Largest compute 2920 load 0.041153 is 12.4% of average load 0.332721 LDB: Average compute 0.011255 is 3.4% of average load 0.332721 LDB: TIME 954.053 LOAD: AVG 0.332721 MAX 0.364645 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3841.03 MB LDB: TIME 954.055 LOAD: AVG 0.332721 MAX 0.364645 PROXIES: TOTAL 1105 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3841.03 MB LDB: TIME 954.057 LOAD: AVG 0.332721 MAX 0.350671 PROXIES: TOTAL 1104 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3841.03 MB LDB: ============== END OF LOAD BALANCING =============== 954.06 LDB: =============== DONE WITH MIGRATION ================ 954.062 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 201.246 27.4436 -229.949 27.4436 113.473 -8.86166 -229.949 -8.86166 -158.549 GPRESSURE: 99500 135.267 -92.741 -230.277 36.9714 185.51 -36.9895 -307.132 -43.4588 -171.763 PRESSAVG: 99500 -9.83367 66.5809 -26.5713 66.5809 -0.37054 -32.251 -26.5713 -32.251 -1.62607 GPRESSAVG: 99500 -8.80092 67.2291 -27.3838 66.4849 -1.19179 -31.8448 -24.9985 -30.1667 -0.843458 TIMING: 99500 CPU: 953.725, 0.00953687/step Wall: 953.725, 0.00953687/step, 0.00132457 hours remaining, 3841.031250 MB of memory in use. ENERGY: 99500 1869.3779 10484.1146 6902.8026 90.3571 -81764.8303 738.1355 0.0000 0.0000 24340.4063 -37339.6362 309.3211 -61680.0425 -37241.5130 310.3675 52.0567 49.6714 350036.3743 -3.9434 -3.6121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -344.86 -261.388 6.91176 -261.388 -482.147 253.964 6.91176 253.964 -428.362 GPRESSURE: 100000 -228.352 -309.626 56.5647 -331.441 -483.55 281.52 9.82957 58.5831 -399.281 PRESSAVG: 100000 -10.7639 -7.67775 -18.2621 -7.67775 -0.46451 19.8136 -18.2621 19.8136 -7.18872 GPRESSAVG: 100000 -13.8303 -6.96097 -16.7098 -7.08118 0.181371 21.7347 -20.2307 19.0049 -8.14181 TIMING: 100000 CPU: 958.464, 0.00947841/step Wall: 958.464, 0.00947841/step, 0 hours remaining, 3841.031250 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 1872.9269 10554.2184 7003.6380 97.8600 -81446.0540 384.7033 0.0000 0.0000 24431.5909 -37101.1166 310.4798 -61532.7075 -36904.8632 309.8702 -418.4563 -370.3942 350018.3979 -6.1391 -7.2636 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: 960.454102 CPUTime: 960.454102 Memory: 3841.031250 MB End of program Application 5831975 resources: utime ~122515s, stime ~490s, Rss ~47648, inblocks ~114392, outblocks ~1041808