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 nid01408 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.080512 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil1.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_D301L_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE mini.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 79.217 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil1.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil1.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil1 Info: RESTART FILENAME equil1 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1395850310 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB mini.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.0629 Info: TIME FOR READING PDB FILE: 0.141138 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71220 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 0.951266 g/cm^3 Info: ATOM DENSITY = 0.0980201 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.53282 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000455856 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.238382 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.000468969 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000216007 s, 3322.04 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 -0.0465645 -0.00580976 0.0515939 Info: LARGEST PATCH (50) HAS 443 ATOMS Info: Startup phase 4 took 0.0241129 s, 3327.44 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 0.00709796 s, 3327.44 MB of memory in use Info: Startup phase 6 took 0.00582099 s, 3327.44 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0116401 s, 3327.44 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 0.00827503 s, 3327.44 MB of memory in use Info: Startup phase 9 took 0.000277042 s, 3327.44 MB of memory in use Info: Startup phase 10 took 7.60555e-05 s, 3327.44 MB of memory in use Info: Finished startup at 1.82965 s, 3327.44 MB of memory in use Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. PRESSURE: 0 -1534.75 -17.6417 -62.6249 -17.6417 -1545.46 -100.241 -62.6249 -100.241 -422.227 GPRESSURE: 0 -1283.82 -56.532 -20.1054 -45.1958 -1291.72 10.0093 -18.2103 6.06685 -818.853 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 174.7849 2143.2820 5538.5113 9.4366 -83440.7231 2356.2768 0.0000 0.0000 22022.5897 -51195.8419 311.2123 -73218.4316 -51191.6739 311.2123 -1167.4800 -1131.4651 329585.6008 -1167.4800 -1131.4651 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.951 LDB: ============== END OF LOAD BALANCING =============== 1.95134 LDB: =============== DONE WITH MIGRATION ================ 1.95229 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.37487 LDB: Largest compute 806 load 0.098160 is 43.6% of average load 0.225111 LDB: Average compute 0.009222 is 4.1% of average load 0.225111 LDB: Partitioning computes with target load 0.022511 LDB: Partitioning compute 103 with load 0.051436 by 3 LDB: Partitioning compute 586 with load 0.071545 by 4 LDB: Partitioning compute 600 with load 0.030476 by 2 LDB: Partitioning compute 139 with load 0.047606 by 3 LDB: Partitioning compute 1378 with load 0.075196 by 4 LDB: Partitioning compute 1392 with load 0.027717 by 2 LDB: Partitioning compute 116 with load 0.048819 by 3 LDB: Partitioning compute 872 with load 0.085607 by 4 LDB: Partitioning compute 876 with load 0.023311 by 2 LDB: Partitioning compute 886 with load 0.023293 by 2 LDB: Partitioning compute 117 with load 0.057013 by 3 LDB: Partitioning compute 894 with load 0.075621 by 4 LDB: Partitioning compute 898 with load 0.024819 by 2 LDB: Partitioning compute 1136 with load 0.043522 by 2 LDB: Partitioning compute 102 with load 0.054666 by 3 LDB: Partitioning compute 564 with load 0.088070 by 4 LDB: Partitioning compute 578 with load 0.032403 by 2 LDB: Partitioning compute 148 with load 0.058384 by 3 LDB: Partitioning compute 1576 with load 0.078204 by 4 LDB: Partitioning compute 159 with load 0.057812 by 3 LDB: Partitioning compute 1818 with load 0.081081 by 4 LDB: Partitioning compute 1822 with load 0.027482 by 2 LDB: Partitioning compute 1832 with load 0.028853 by 2 LDB: Partitioning compute 165 with load 0.056622 by 3 LDB: Partitioning compute 1950 with load 0.075921 by 4 LDB: Partitioning compute 1964 with load 0.025793 by 2 LDB: Partitioning compute 145 with load 0.051144 by 3 LDB: Partitioning compute 1510 with load 0.060996 by 3 LDB: Partitioning compute 1514 with load 0.022815 by 2 LDB: Partitioning compute 1524 with load 0.028900 by 2 LDB: Partitioning compute 107 with load 0.051240 by 3 LDB: Partitioning compute 674 with load 0.083092 by 4 LDB: Partitioning compute 678 with load 0.023707 by 2 LDB: Partitioning compute 110 with load 0.047004 by 3 LDB: Partitioning compute 740 with load 0.066040 by 3 LDB: Partitioning compute 91 with load 0.048628 by 3 LDB: Partitioning compute 322 with load 0.090884 by 5 LDB: Partitioning compute 326 with load 0.023480 by 2 LDB: Partitioning compute 336 with load 0.030798 by 2 LDB: Partitioning compute 134 with load 0.065657 by 3 LDB: Partitioning compute 1268 with load 0.084990 by 4 LDB: Partitioning compute 1272 with load 0.027950 by 2 LDB: Partitioning compute 1282 with load 0.029441 by 2 LDB: Partitioning compute 131 with load 0.054293 by 3 LDB: Partitioning compute 1202 with load 0.076210 by 4 LDB: Partitioning compute 1216 with load 0.026506 by 2 LDB: Partitioning compute 152 with load 0.051154 by 3 LDB: Partitioning compute 1664 with load 0.078959 by 4 LDB: Partitioning compute 1668 with load 0.022918 by 2 LDB: Partitioning compute 92 with load 0.062086 by 3 LDB: Partitioning compute 344 with load 0.090910 by 5 LDB: Partitioning compute 348 with load 0.025001 by 2 LDB: Partitioning compute 358 with load 0.034101 by 2 LDB: Partitioning compute 136 with load 0.044650 by 2 LDB: Partitioning compute 1312 with load 0.071960 by 4 LDB: Partitioning compute 1316 with load 0.025167 by 2 LDB: Partitioning compute 1326 with load 0.022969 by 2 LDB: Partitioning compute 113 with load 0.064654 by 3 LDB: Partitioning compute 806 with load 0.098160 by 5 LDB: Partitioning compute 810 with load 0.027405 by 2 LDB: Partitioning compute 820 with load 0.032112 by 2 LDB: Partitioning compute 157 with load 0.043443 by 2 LDB: Partitioning compute 1774 with load 0.072386 by 4 LDB: Partitioning compute 96 with load 0.061448 by 3 LDB: Partitioning compute 432 with load 0.090385 by 5 LDB: Partitioning compute 436 with load 0.028918 by 2 LDB: Partitioning compute 446 with load 0.034231 by 2 LDB: Partitioning compute 101 with load 0.058474 by 3 LDB: Partitioning compute 542 with load 0.084936 by 4 LDB: Partitioning compute 556 with load 0.030776 by 2 LDB: Partitioning compute 112 with load 0.049200 by 3 LDB: Partitioning compute 784 with load 0.079359 by 4 LDB: Partitioning compute 122 with load 0.053331 by 3 LDB: Partitioning compute 1004 with load 0.086214 by 4 LDB: Partitioning compute 1018 with load 0.026622 by 2 LDB: Partitioning compute 138 with load 0.056978 by 3 LDB: Partitioning compute 1356 with load 0.086741 by 4 LDB: Partitioning compute 1360 with load 0.026663 by 2 LDB: Partitioning compute 1370 with load 0.034950 by 2 LDB: Partitioning compute 143 with load 0.061856 by 3 LDB: Partitioning compute 1466 with load 0.078225 by 4 LDB: Partitioning compute 1480 with load 0.031072 by 2 LDB: Partitioning compute 167 with load 0.043316 by 2 LDB: Partitioning compute 1994 with load 0.057050 by 3 LDB: Partitioning compute 164 with load 0.055944 by 3 LDB: Partitioning compute 1928 with load 0.084310 by 4 LDB: Partitioning compute 1942 with load 0.023556 by 2 LDB: Partitioning compute 156 with load 0.052137 by 3 LDB: Partitioning compute 1752 with load 0.063799 by 3 LDB: Partitioning compute 88 with load 0.056772 by 3 LDB: Partitioning compute 256 with load 0.088138 by 4 LDB: Partitioning compute 260 with load 0.026396 by 2 LDB: Partitioning compute 270 with load 0.030761 by 2 LDB: Partitioning compute 99 with load 0.049339 by 3 LDB: Partitioning compute 498 with load 0.068445 by 4 LDB: Partitioning compute 512 with load 0.029963 by 2 LDB: Partitioning compute 109 with load 0.048672 by 3 LDB: Partitioning compute 718 with load 0.065794 by 3 LDB: Partitioning compute 722 with load 0.024260 by 2 LDB: Partitioning compute 732 with load 0.025623 by 2 LDB: Partitioning compute 155 with load 0.052156 by 3 LDB: Partitioning compute 1730 with load 0.077577 by 4 LDB: Partitioning compute 130 with load 0.057811 by 3 LDB: Partitioning compute 1180 with load 0.081513 by 4 LDB: Partitioning compute 1184 with load 0.029343 by 2 LDB: Partitioning compute 1194 with load 0.028155 by 2 LDB: Partitioning compute 118 with load 0.047159 by 3 LDB: Partitioning compute 916 with load 0.066257 by 3 LDB: Partitioning compute 151 with load 0.044919 by 2 LDB: Partitioning compute 1642 with load 0.062623 by 3 LDB: Partitioning compute 87 with load 0.043423 by 2 LDB: Partitioning compute 234 with load 0.071401 by 4 LDB: Partitioning compute 248 with load 0.027472 by 2 LDB: Partitioning compute 95 with load 0.060679 by 3 LDB: Partitioning compute 410 with load 0.094473 by 5 LDB: Partitioning compute 414 with load 0.026057 by 2 LDB: Partitioning compute 424 with load 0.031972 by 2 LDB: Partitioning compute 90 with load 0.044562 by 2 LDB: Partitioning compute 300 with load 0.054337 by 3 LDB: Partitioning compute 314 with load 0.023679 by 2 LDB: Partitioning compute 137 with load 0.062588 by 3 LDB: Partitioning compute 1334 with load 0.082527 by 4 LDB: Partitioning compute 1348 with load 0.032806 by 2 LDB: Partitioning compute 166 with load 0.048353 by 3 LDB: Partitioning compute 1972 with load 0.070007 by 4 LDB: Partitioning compute 158 with load 0.058333 by 3 LDB: Partitioning compute 1796 with load 0.086535 by 4 LDB: Partitioning compute 1800 with load 0.028206 by 2 LDB: Partitioning compute 97 with load 0.048774 by 3 LDB: Partitioning compute 454 with load 0.059234 by 3 LDB: Partitioning compute 468 with load 0.026843 by 2 LDB: Partitioning compute 123 with load 0.058279 by 3 LDB: Partitioning compute 1026 with load 0.084228 by 4 LDB: Partitioning compute 1030 with load 0.022655 by 2 LDB: Partitioning compute 1040 with load 0.024828 by 2 LDB: Partitioning compute 124 with load 0.064564 by 3 LDB: Partitioning compute 1048 with load 0.070779 by 4 LDB: Partitioning compute 1052 with load 0.023823 by 2 LDB: Partitioning compute 1062 with load 0.029069 by 2 LDB: Partitioning compute 144 with load 0.053586 by 3 LDB: Partitioning compute 1488 with load 0.081824 by 4 LDB: Partitioning compute 1492 with load 0.025598 by 2 LDB: Partitioning compute 1502 with load 0.030977 by 2 LDB: Partitioning compute 125 with load 0.030326 by 2 LDB: Partitioning compute 1070 with load 0.052391 by 3 LDB: Partitioning compute 89 with load 0.052253 by 3 LDB: Partitioning compute 278 with load 0.072156 by 4 LDB: Partitioning compute 282 with load 0.025172 by 2 LDB: Partitioning compute 292 with load 0.027534 by 2 LDB: Partitioning compute 132 with load 0.050150 by 3 LDB: Partitioning compute 1224 with load 0.074932 by 4 LDB: Partitioning compute 1228 with load 0.024571 by 2 LDB: Partitioning compute 1238 with load 0.031219 by 2 LDB: Partitioning compute 111 with load 0.046833 by 3 LDB: Partitioning compute 762 with load 0.057153 by 3 LDB: Partitioning compute 766 with load 0.023619 by 2 LDB: Partitioning compute 776 with load 0.025156 by 2 LDB: Partitioning compute 146 with load 0.026623 by 2 LDB: Partitioning compute 1532 with load 0.047314 by 3 LDB: Partitioning compute 1546 with load 0.022856 by 2 LDB: Partitioning compute 153 with load 0.049670 by 3 LDB: Partitioning compute 1686 with load 0.066139 by 3 LDB: Partitioning compute 1690 with load 0.023412 by 2 LDB: Partitioning compute 104 with load 0.044545 by 2 LDB: Partitioning compute 608 with load 0.060023 by 3 LDB: Partitioning compute 622 with load 0.026389 by 2 LDB: Partitioning compute 160 with load 0.051353 by 3 LDB: Partitioning compute 1840 with load 0.066479 by 3 LDB: Partitioning compute 140 with load 0.051388 by 3 LDB: Partitioning compute 1400 with load 0.071986 by 4 LDB: Partitioning compute 1414 with load 0.026293 by 2 LDB: Partitioning compute 106 with load 0.044548 by 2 LDB: Partitioning compute 652 with load 0.066468 by 3 LDB: Partitioning compute 656 with load 0.026521 by 2 LDB: Partitioning compute 149 with load 0.055659 by 3 LDB: Partitioning compute 1598 with load 0.079832 by 4 LDB: Partitioning compute 1602 with load 0.026422 by 2 LDB: Partitioning compute 162 with load 0.043645 by 2 LDB: Partitioning compute 1884 with load 0.066570 by 3 LDB: Partitioning compute 161 with load 0.050727 by 3 LDB: Partitioning compute 1862 with load 0.078053 by 4 LDB: Partitioning compute 86 with load 0.052403 by 3 LDB: Partitioning compute 212 with load 0.078397 by 4 LDB: Partitioning compute 216 with load 0.027164 by 2 LDB: Partitioning compute 226 with load 0.034055 by 2 LDB: Partitioning compute 126 with load 0.049826 by 3 LDB: Partitioning compute 1092 with load 0.071155 by 4 LDB: Partitioning compute 1106 with load 0.027120 by 2 LDB: Partitioning compute 84 with load 0.046094 by 3 LDB: Partitioning compute 168 with load 0.080449 by 4 LDB: Partitioning compute 182 with load 0.025326 by 2 LDB: Partitioning compute 93 with load 0.055006 by 3 LDB: Partitioning compute 366 with load 0.071704 by 4 LDB: Partitioning compute 370 with load 0.024873 by 2 LDB: Partitioning compute 380 with load 0.028365 by 2 LDB: Partitioning compute 129 with load 0.050186 by 3 LDB: Partitioning compute 1158 with load 0.091279 by 5 LDB: Partitioning compute 1172 with load 0.026566 by 2 LDB: Partitioning compute 105 with load 0.040268 by 2 LDB: Partitioning compute 630 with load 0.072595 by 4 LDB: Partitioning compute 147 with load 0.049490 by 3 LDB: Partitioning compute 1554 with load 0.089644 by 4 LDB: Partitioning compute 120 with load 0.058473 by 3 LDB: Partitioning compute 960 with load 0.094666 by 5 LDB: Partitioning compute 974 with load 0.027052 by 2 LDB: Partitioning compute 141 with load 0.054907 by 3 LDB: Partitioning compute 1422 with load 0.092322 by 5 LDB: Partitioning compute 1426 with load 0.024220 by 2 LDB: Partitioning compute 1436 with load 0.031960 by 2 LDB: Partitioning compute 115 with load 0.052008 by 3 LDB: Partitioning compute 850 with load 0.067878 by 4 LDB: Partitioning compute 854 with load 0.023722 by 2 LDB: Partitioning compute 864 with load 0.023749 by 2 LDB: Partitioning compute 127 with load 0.048053 by 3 LDB: Partitioning compute 1114 with load 0.043082 by 2 LDB: Partitioning compute 1118 with load 0.024427 by 2 LDB: Partitioning compute 1128 with load 0.030236 by 2 LDB: Partitioning compute 114 with load 0.055440 by 3 LDB: Partitioning compute 828 with load 0.070255 by 4 LDB: Partitioning compute 832 with load 0.026401 by 2 LDB: Partitioning compute 842 with load 0.025284 by 2 LDB: Partitioning compute 142 with load 0.054634 by 3 LDB: Partitioning compute 1444 with load 0.085089 by 4 LDB: Partitioning compute 1458 with load 0.027930 by 2 LDB: Partitioning compute 163 with load 0.045864 by 3 LDB: Partitioning compute 1906 with load 0.066083 by 3 LDB: Partitioning compute 150 with load 0.047883 by 3 LDB: Partitioning compute 1620 with load 0.068263 by 4 LDB: Partitioning compute 85 with load 0.058661 by 3 LDB: Partitioning compute 190 with load 0.084063 by 4 LDB: Partitioning compute 194 with load 0.027448 by 2 LDB: Partitioning compute 204 with load 0.028861 by 2 LDB: Partitioning compute 135 with load 0.052165 by 3 LDB: Partitioning compute 1290 with load 0.067670 by 4 LDB: Partitioning compute 1294 with load 0.023881 by 2 LDB: Partitioning compute 1304 with load 0.029050 by 2 LDB: Partitioning compute 119 with load 0.047787 by 3 LDB: Partitioning compute 938 with load 0.073388 by 4 LDB: Partitioning compute 98 with load 0.044471 by 2 LDB: Partitioning compute 476 with load 0.068483 by 4 LDB: Partitioning compute 490 with load 0.026560 by 2 LDB: Partitioning compute 121 with load 0.063630 by 3 LDB: Partitioning compute 982 with load 0.088885 by 4 LDB: Partitioning compute 986 with load 0.027093 by 2 LDB: Partitioning compute 996 with load 0.030279 by 2 LDB: Partitioning compute 133 with load 0.056602 by 3 LDB: Partitioning compute 1246 with load 0.090679 by 5 LDB: Partitioning compute 1250 with load 0.025791 by 2 LDB: Partitioning compute 1260 with load 0.030005 by 2 LDB: Partitioning compute 108 with load 0.063222 by 3 LDB: Partitioning compute 696 with load 0.093277 by 5 LDB: Partitioning compute 700 with load 0.026600 by 2 LDB: Partitioning compute 710 with load 0.024657 by 2 LDB: Partitioning compute 154 with load 0.048410 by 3 LDB: Partitioning compute 1708 with load 0.081616 by 4 LDB: Partitioning compute 100 with load 0.049337 by 3 LDB: Partitioning compute 520 with load 0.081124 by 4 LDB: Partitioning compute 534 with load 0.030380 by 2 LDB: Partitioning compute 94 with load 0.038634 by 2 LDB: Partitioning compute 388 with load 0.067612 by 4 LDB: Increased migratable compute count from 2352 to 2837 LDB: Largest unpartitionable compute is 0.015505 LDB: ============== END OF LOAD BALANCING =============== 2.37949 LDB: =============== DONE WITH MIGRATION ================ 2.38513 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131455 s/step 0.0760732 days/ns 3327.44 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.49232 LDB: ============== END OF LOAD BALANCING =============== 2.49246 LDB: =============== DONE WITH MIGRATION ================ 2.49344 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.91569 LDB: Largest compute 3155 load 0.025222 is 11.2% of average load 0.224500 LDB: Average compute 0.007642 is 3.4% of average load 0.224500 LDB: TIME 2.91777 LOAD: AVG 0.2245 MAX 0.42128 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.44 MB LDB: TIME 2.92647 LOAD: AVG 0.2245 MAX 0.269216 PROXIES: TOTAL 1024 MAXPE 17 MAXPATCH 16 TorusLB MEM: 3327.44 MB LDB: ============== END OF LOAD BALANCING =============== 2.93386 LDB: =============== DONE WITH MIGRATION ================ 2.93849 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131493 s/step 0.0760952 days/ns 3345.44 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.30806 LDB: Largest compute 718 load 0.035118 is 12.2% of average load 0.288642 LDB: Average compute 0.009988 is 3.5% of average load 0.288642 LDB: TIME 3.31028 LOAD: AVG 0.288642 MAX 0.36683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3369.44 MB LDB: TIME 3.31152 LOAD: AVG 0.288642 MAX 0.36683 PROXIES: TOTAL 1024 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3369.44 MB LDB: TIME 3.35277 LOAD: AVG 0.288642 MAX 0.304524 PROXIES: TOTAL 1150 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3369.44 MB LDB: ============== END OF LOAD BALANCING =============== 3.35751 LDB: =============== DONE WITH MIGRATION ================ 3.3605 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00925 s/step 0.0535301 days/ns 3387.44 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.72507 LDB: Largest compute 3104 load 0.034887 is 11.8% of average load 0.295054 LDB: Average compute 0.010097 is 3.4% of average load 0.295054 LDB: TIME 3.72733 LOAD: AVG 0.295054 MAX 0.341269 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3423.44 MB LDB: TIME 3.72868 LOAD: AVG 0.295054 MAX 0.341269 PROXIES: TOTAL 1150 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3423.44 MB LDB: TIME 3.7419 LOAD: AVG 0.295054 MAX 0.311156 PROXIES: TOTAL 1137 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3423.44 MB LDB: ============== END OF LOAD BALANCING =============== 3.74482 LDB: =============== DONE WITH MIGRATION ================ 3.74755 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00897405 s/step 0.0519332 days/ns 3423.44 MB memory Info: Benchmark time: 128 CPUs 0.00835767 s/step 0.0483662 days/ns 3423.44 MB memory Info: Benchmark time: 128 CPUs 0.0083895 s/step 0.0485504 days/ns 3423.44 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.004 seconds, 3586.121 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, 3586.121 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -484.781 -70.9566 172.187 -70.9566 -761.719 -160.729 172.187 -160.729 192.886 GPRESSURE: 500 -267.91 13.8207 16.5704 141.022 -593.242 -81.9297 209.636 -91.1123 336.018 PRESSAVG: 500 -926.947 -59.7087 -17.2918 -59.7087 -960.329 -58.3053 -17.2918 -58.3053 -10.127 GPRESSAVG: 500 -926.018 -59.5905 -16.9165 -59.3028 -960.714 -57.357 -15.7811 -58.4655 -9.02114 TIMING: 500 CPU: 4.83009, 0.00956574/step Wall: 4.83009, 0.00956574/step, 0.264386 hours remaining, 3586.121094 MB of memory in use. ENERGY: 500 1546.6767 8813.2752 6670.8492 75.9545 -72073.0963 300.0104 0.0000 0.0000 22054.6450 -32611.6854 311.6653 -54666.3304 -30527.7260 212.4652 -351.2048 -175.0446 317158.1867 -632.4676 -631.9180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.003 seconds, 3610.520 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.013 seconds, 3610.520 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 16.7461 -303.651 -174.768 -303.651 -160.36 -369.354 -174.768 -369.354 259.015 GPRESSURE: 1000 7.40127 -233.797 -243.805 -169.419 -79.8106 -316.966 5.63555 -331.365 337.191 PRESSAVG: 1000 -498.861 -80.169 -41.8411 -80.169 -478.733 25.9926 -41.8411 25.9926 -5.69716 GPRESSAVG: 1000 -497.499 -77.5518 -42.1734 -81.0738 -475.987 26.801 -42.1186 25.7288 -5.51665 TIMING: 1000 CPU: 9.28084, 0.0089015/step Wall: 9.28084, 0.0089015/step, 0.244791 hours remaining, 3610.519531 MB of memory in use. ENERGY: 1000 1898.7075 10127.2208 6855.2199 86.3760 -68996.5607 -222.3261 0.0000 0.0000 22015.3568 -28236.0056 311.1101 -50251.3625 -27608.7655 289.9453 38.4670 88.2604 315666.2808 -327.7637 -326.3344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.024 seconds, 3640.520 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.002 seconds, 3640.520 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -496.095 -26.4491 581.362 -26.4491 -704.773 161.711 581.362 161.711 -308.27 GPRESSURE: 1500 -579.624 42.4051 677.759 51.2246 -511.727 128.241 204.39 201.514 -328.894 PRESSAVG: 1500 -353.813 -22.8883 -8.37122 -22.8883 -316.124 -33.2285 -8.37122 -33.2285 9.18632 GPRESSAVG: 1500 -351.183 -22.802 -8.63572 -21.5408 -318.112 -32.9508 -7.49872 -30.8582 9.02538 TIMING: 1500 CPU: 13.9375, 0.00931338/step Wall: 13.9375, 0.00931338/step, 0.254824 hours remaining, 3640.519531 MB of memory in use. ENERGY: 1500 1857.7695 10333.9454 6920.1139 104.6844 -68022.2368 -522.0021 0.0000 0.0000 21729.5792 -27598.1466 307.0717 -49327.7257 -27460.1190 306.1236 -503.0462 -473.4149 315461.6876 -220.2501 -220.0898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 17.7796 LDB: ============== END OF LOAD BALANCING =============== 17.7797 LDB: =============== DONE WITH MIGRATION ================ 17.7807 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.1559 LDB: Largest compute 128 load 0.040996 is 13.9% of average load 0.293961 LDB: Average compute 0.010036 is 3.4% of average load 0.293961 LDB: TIME 18.1582 LOAD: AVG 0.293961 MAX 0.368801 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3640.52 MB LDB: TIME 18.1597 LOAD: AVG 0.293961 MAX 0.368801 PROXIES: TOTAL 1137 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3640.52 MB LDB: TIME 18.1783 LOAD: AVG 0.293961 MAX 0.310122 PROXIES: TOTAL 1154 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3640.52 MB LDB: ============== END OF LOAD BALANCING =============== 18.181 LDB: =============== DONE WITH MIGRATION ================ 18.1837 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 0.003 seconds, 3658.520 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.002 seconds, 3658.520 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -86.7467 173.648 223.288 173.648 -260.483 155.728 223.288 155.728 -109.479 GPRESSURE: 2000 -141.139 163.89 295.513 -42.9211 -326.291 -12.4863 96.1164 230.534 20.2594 PRESSAVG: 2000 -347.259 42.8053 5.6496 42.8053 -308.334 -54.0422 5.6496 -54.0422 13.0711 GPRESSAVG: 2000 -347.534 41.1212 4.70688 42.4766 -308.574 -54.2018 7.0498 -55.3936 14.6096 TIMING: 2000 CPU: 18.434, 0.00899292/step Wall: 18.434, 0.00899292/step, 0.244807 hours remaining, 3658.519531 MB of memory in use. ENERGY: 2000 1900.1979 10320.3453 6869.1649 90.0033 -67814.6462 -531.9427 0.0000 0.0000 21981.9123 -27184.9651 310.6375 -49166.8775 -26971.9944 307.9197 -152.2362 -149.0568 313915.7442 -214.1738 -213.8329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -122.945 74.9621 360.57 74.9621 -25.9396 268.923 360.57 268.923 33.219 GPRESSURE: 2500 -183.839 -15.8112 250.245 -24.4611 17.9654 270.492 288.027 105.016 131.427 PRESSAVG: 2500 -178.5 47.5031 -7.85324 47.5031 -179.549 -19.8535 -7.85324 -19.8535 -5.38373 GPRESSAVG: 2500 -179.482 44.4967 -7.81518 48.0556 -180.103 -20.9947 -8.30037 -19.875 -3.39424 TIMING: 2500 CPU: 22.7567, 0.00864532/step Wall: 22.7567, 0.00864532/step, 0.234144 hours remaining, 3670.519531 MB of memory in use. ENERGY: 2500 1893.4747 10328.6417 6852.6420 88.0774 -67747.0042 -462.6908 0.0000 0.0000 22207.5208 -26839.3384 313.8257 -49046.8592 -26487.6810 309.5627 -38.5553 -11.4822 312925.5471 -121.1443 -120.9930 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 0.003 seconds, 3670.520 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.002 seconds, 3670.520 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 0.009 seconds, 3676.520 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 -242.494 95.3177 379.261 95.3177 -445.419 -37.1917 379.261 -37.1917 -611.941 GPRESSURE: 3000 -247.763 85.9714 214.746 260.513 -369.654 -186.176 419.621 47.4204 -619.948 PRESSAVG: 3000 -163.497 14.4159 30.8386 14.4159 -22.0543 31.0474 30.8386 31.0474 3.98617 GPRESSAVG: 3000 -161.989 14.435 28.7843 14.1418 -20.5594 31.3031 32.3671 32.0967 3.29587 TIMING: 3000 CPU: 27.1325, 0.00875163/step Wall: 27.1325, 0.00875163/step, 0.235808 hours remaining, 3676.519531 MB of memory in use. ENERGY: 3000 1850.4999 10384.3867 6963.6429 89.9281 -67529.3336 -602.5383 0.0000 0.0000 21958.6229 -26884.7914 310.3084 -48843.4144 -26686.4064 312.1096 -433.2848 -412.4551 313400.5745 -60.5216 -59.7510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 31.697 LDB: ============== END OF LOAD BALANCING =============== 31.6971 LDB: =============== DONE WITH MIGRATION ================ 31.6981 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32.0481 LDB: Largest compute 128 load 0.038032 is 12.8% of average load 0.298127 LDB: Average compute 0.010157 is 3.4% of average load 0.298127 LDB: TIME 32.0504 LOAD: AVG 0.298127 MAX 0.336525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.52 MB LDB: TIME 32.052 LOAD: AVG 0.298127 MAX 0.336525 PROXIES: TOTAL 1154 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3676.52 MB LDB: TIME 32.0598 LOAD: AVG 0.298127 MAX 0.314505 PROXIES: TOTAL 1158 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3676.52 MB LDB: ============== END OF LOAD BALANCING =============== 32.0617 LDB: =============== DONE WITH MIGRATION ================ 32.0644 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 161.967 -98.8751 91.6097 -98.8751 -405.621 -525.694 91.6097 -525.694 510.029 GPRESSURE: 3500 203.537 82.8681 -78.3496 -65.2352 -484.984 -361.867 177.511 -650.446 606.565 PRESSAVG: 3500 -130.819 -31.7491 42.5586 -31.7491 -86.4002 2.96204 42.5586 2.96204 2.33103 GPRESSAVG: 3500 -132.578 -32.6816 44.6167 -31.6018 -87.1016 4.16274 40.1032 1.18784 1.16403 TIMING: 3500 CPU: 31.4455, 0.00862611/step Wall: 31.4455, 0.00862611/step, 0.231228 hours remaining, 3682.519531 MB of memory in use. ENERGY: 3500 1870.6365 10378.2097 6924.4509 92.0656 -67558.5430 -661.2997 0.0000 0.0000 21926.1095 -27028.3706 309.8489 -48954.4800 -26824.3691 310.3430 88.7919 108.3727 312085.8506 -71.6292 -72.8384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.003 seconds, 3682.520 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES 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 0.003 seconds, 3682.648 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 -145.145 393.146 145.678 393.146 -664.071 37.5524 145.678 37.5524 -151.149 GPRESSURE: 4000 -238.995 -23.3633 216.452 308.218 -532.574 91.0077 57.6113 -182.234 -165.723 PRESSAVG: 4000 -129.441 -35.8803 -29.1382 -35.8803 -176.475 13.3384 -29.1382 13.3384 -0.791713 GPRESSAVG: 4000 -130.772 -36.0561 -30.4919 -35.9998 -177.934 13.3705 -27.9204 12.9808 -1.2513 TIMING: 4000 CPU: 35.6907, 0.00849037/step Wall: 35.6907, 0.00849037/step, 0.22641 hours remaining, 3682.648438 MB of memory in use. ENERGY: 4000 1847.4616 10384.6130 6907.7325 82.2074 -67766.2221 -552.6984 0.0000 0.0000 21993.2801 -27103.6260 310.7981 -49096.9061 -26838.7606 309.9346 -320.1215 -312.4310 312177.8285 -102.2357 -103.3189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3682.648 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 -63.9922 -230.562 -477.676 -230.562 70.5834 -133.528 -477.676 -133.528 -267.237 GPRESSURE: 4500 -48.256 -240.339 -423.981 -136.893 141.301 -14.724 -419.407 -138.079 -306.018 PRESSAVG: 4500 -65.8949 -6.0322 -46.8261 -6.0322 -112.105 69.7998 -46.8261 69.7998 -20.0992 GPRESSAVG: 4500 -65.8848 -4.89198 -47.8815 -4.62275 -113.234 70.4601 -46.4832 73.4638 -19.0415 TIMING: 4500 CPU: 39.9375, 0.00849358/step Wall: 39.9375, 0.00849358/step, 0.225316 hours remaining, 3682.648438 MB of memory in use. ENERGY: 4500 1848.9332 10290.9441 6944.7668 84.9190 -67837.2949 -476.2417 0.0000 0.0000 21987.5767 -27156.3968 310.7175 -49143.9735 -27035.3750 310.9453 -86.8820 -70.9909 312584.1677 -66.0329 -66.0536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 45.3377 LDB: ============== END OF LOAD BALANCING =============== 45.3379 LDB: =============== DONE WITH MIGRATION ================ 45.3395 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.6813 LDB: Largest compute 128 load 0.038649 is 13.0% of average load 0.298135 LDB: Average compute 0.010180 is 3.4% of average load 0.298135 LDB: TIME 45.6838 LOAD: AVG 0.298135 MAX 0.331704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.65 MB LDB: TIME 45.6852 LOAD: AVG 0.298135 MAX 0.331704 PROXIES: TOTAL 1158 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3682.65 MB LDB: TIME 45.6897 LOAD: AVG 0.298135 MAX 0.314565 PROXIES: TOTAL 1153 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3682.65 MB LDB: ============== END OF LOAD BALANCING =============== 45.6922 LDB: =============== DONE WITH MIGRATION ================ 45.6941 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 -520.204 -67.9992 13.4069 -67.9992 74.53 15.8284 13.4069 15.8284 -32.5897 GPRESSURE: 5000 -541.14 -92.2157 -135.628 41.5139 175.726 39.836 -6.46086 78.6092 -100.884 PRESSAVG: 5000 -104.598 -29.014 66.5844 -29.014 -160.93 31.15 66.5844 31.15 3.54097 GPRESSAVG: 5000 -102.535 -28.3432 66.6846 -29.5798 -160.949 29.7535 69.6471 28.9654 3.18519 TIMING: 5000 CPU: 44.2304, 0.00858583/step Wall: 44.2304, 0.00858583/step, 0.22657 hours remaining, 3688.648438 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 1890.7988 10302.6870 6828.2064 80.4204 -67815.0026 -606.3518 0.0000 0.0000 21877.6892 -27441.5525 309.1647 -49319.2418 -27389.6237 310.5192 -159.4214 -155.4323 312193.6842 -87.3288 -86.7663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 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 0.008 seconds, 3688.648 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -88.7182 337.935 -106.506 337.935 -596.483 -32.9018 -106.506 -32.9018 -871.994 GPRESSURE: 5500 -281.38 444.46 -243.745 297.96 -405.262 -27.0546 -238.337 -115.865 -807.215 PRESSAVG: 5500 -120.589 48.3743 36.1884 48.3743 -111.968 10.8046 36.1884 10.8046 8.23441 GPRESSAVG: 5500 -121.621 49.4061 35.7019 48.8439 -111.831 13.1952 37.5267 11.4209 9.25494 TIMING: 5500 CPU: 48.4626, 0.00846439/step Wall: 48.4626, 0.00846439/step, 0.22219 hours remaining, 3688.648438 MB of memory in use. ENERGY: 5500 1814.2646 10205.7411 6958.7317 90.2737 -67693.8226 -789.3538 0.0000 0.0000 21998.8230 -27415.3423 310.8765 -49414.1653 -27179.6859 309.0463 -519.0651 -497.9525 312305.3020 -74.7742 -74.7322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 -425.037 -189.942 30.2071 -189.942 -460.519 -457.477 30.2071 -457.477 -399.849 GPRESSURE: 6000 -360.843 -292.919 -13.2036 -186.893 -417.07 -407.777 114.588 -312.621 -428.396 PRESSAVG: 6000 -91.5532 -4.37653 57.9804 -4.37653 -228.559 -23.0676 57.9804 -23.0676 -1.33773 GPRESSAVG: 6000 -90.6362 -6.49349 56.9893 -1.28452 -228.683 -22.0166 59.1999 -22.479 -0.832302 TIMING: 6000 CPU: 52.7769, 0.00862859/step Wall: 52.7769, 0.00862859/step, 0.225302 hours remaining, 3688.648438 MB of memory in use. ENERGY: 6000 1885.6453 10320.0229 6903.8634 94.4702 -67591.1509 -755.2232 0.0000 0.0000 21846.2988 -27296.0736 308.7211 -49142.3724 -27119.3855 309.6985 -428.4684 -402.1032 312623.8091 -107.1500 -106.7173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -291.388 26.5018 -131.23 26.5018 -564.265 -7.20557 -131.23 -7.20557 -939.496 GPRESSURE: 6500 -273.834 -51.1102 -151.852 -168.461 -559.719 -167.746 -188.066 -113.177 -878.704 PRESSAVG: 6500 -102.031 -24.4389 -6.82712 -24.4389 -209.745 6.21539 -6.82712 6.21539 -8.28037 GPRESSAVG: 6500 -101.593 -23.1752 -6.7117 -23.6304 -210.944 7.80783 -7.6641 5.64283 -8.27926 TIMING: 6500 CPU: 57.0026, 0.0084515/step Wall: 57.0026, 0.0084515/step, 0.219504 hours remaining, 3694.648438 MB of memory in use. ENERGY: 6500 1885.3562 10401.2350 6916.4116 84.5008 -67508.3910 -901.1533 0.0000 0.0000 22054.9826 -27067.0581 311.6701 -49122.0407 -26867.1042 310.1974 -598.3832 -570.7522 311707.5833 -106.6853 -106.9388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 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 LDB: ============= START OF LOAD BALANCING ============== 59.1323 LDB: ============== END OF LOAD BALANCING =============== 59.1324 LDB: =============== DONE WITH MIGRATION ================ 59.1334 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59.471 LDB: Largest compute 128 load 0.042423 is 14.2% of average load 0.297736 LDB: Average compute 0.010187 is 3.4% of average load 0.297736 LDB: TIME 59.4733 LOAD: AVG 0.297736 MAX 0.328051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.65 MB LDB: TIME 59.4751 LOAD: AVG 0.297736 MAX 0.328051 PROXIES: TOTAL 1153 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3694.65 MB LDB: TIME 59.4794 LOAD: AVG 0.297736 MAX 0.314099 PROXIES: TOTAL 1150 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3694.65 MB LDB: ============== END OF LOAD BALANCING =============== 59.4815 LDB: =============== DONE WITH MIGRATION ================ 59.484 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 116.001 -12.3879 -42.054 -12.3879 -712.216 -544.032 -42.054 -544.032 -421.976 GPRESSURE: 7000 82.4401 44.3741 -19.5209 -38.1243 -615.762 -512.814 -232.767 -456.95 -389.253 PRESSAVG: 7000 -85.7295 -4.59258 55.7132 -4.59258 -267.472 -13.7002 55.7132 -13.7002 6.99112 GPRESSAVG: 7000 -83.3619 -3.8814 55.4105 -3.23611 -265.833 -14.6982 55.1207 -11.113 5.66606 TIMING: 7000 CPU: 61.4715, 0.0089376/step Wall: 61.4715, 0.0089376/step, 0.230888 hours remaining, 3706.648438 MB of memory in use. ENERGY: 7000 1896.6826 10296.5905 6935.1501 94.3253 -67800.8921 -489.4631 0.0000 0.0000 21944.6397 -27122.9670 310.1108 -49067.6066 -26932.2128 310.5381 -339.3968 -307.5247 311868.3300 -115.4035 -114.5096 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 -462.279 -322.844 -333.275 -322.844 63.5616 -108.721 -333.275 -108.721 152.44 GPRESSURE: 7500 -404.352 -289.133 -259.936 -378.667 -8.23715 -80.4009 -268.944 -231.063 222.022 PRESSAVG: 7500 -97.6444 11.5814 -61.5283 11.5814 -204.154 49.3665 -61.5283 49.3665 7.5008 GPRESSAVG: 7500 -99.1126 9.21405 -62.0597 11.2311 -206.083 49.8242 -62.1 49.0434 8.58783 TIMING: 7500 CPU: 65.7773, 0.00861165/step Wall: 65.7773, 0.00861165/step, 0.221272 hours remaining, 3718.648438 MB of memory in use. ENERGY: 7500 1895.9592 10350.4514 6933.0431 77.7598 -67937.3937 -437.5424 0.0000 0.0000 21943.3640 -27174.3586 310.0928 -49117.7226 -26997.0775 310.1473 -82.0925 -63.5225 311359.1251 -98.0992 -98.8692 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 23.2621 -138.422 57.1108 -138.422 -371.953 92.3694 57.1108 92.3694 206.759 GPRESSURE: 8000 22.6119 -220.86 115.641 -127.474 -355.184 11.4729 -228.913 94.0846 190.413 PRESSAVG: 8000 -116.137 11.2048 -16.0559 11.2048 -176.559 64.7027 -16.0559 64.7027 -9.70365 GPRESSAVG: 8000 -115.292 11.1348 -16.0224 10.9712 -178.673 62.148 -14.8938 67.5655 -9.48056 TIMING: 8000 CPU: 70.1045, 0.00865444/step Wall: 70.1045, 0.00865444/step, 0.221169 hours remaining, 3718.648438 MB of memory in use. ENERGY: 8000 1871.1454 10258.0537 6866.0832 87.0032 -67673.0823 -617.0841 0.0000 0.0000 21890.1400 -27317.7409 309.3406 -49207.8808 -27212.3263 309.8125 -47.3107 -47.3862 312126.8073 -100.7997 -101.1484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 72.9545 LDB: ============== END OF LOAD BALANCING =============== 72.9554 LDB: =============== DONE WITH MIGRATION ================ 72.9564 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73.3064 LDB: Largest compute 128 load 0.049743 is 16.7% of average load 0.298001 LDB: Average compute 0.010180 is 3.4% of average load 0.298001 LDB: TIME 73.3095 LOAD: AVG 0.298001 MAX 0.336389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.65 MB LDB: TIME 73.3112 LOAD: AVG 0.298001 MAX 0.336389 PROXIES: TOTAL 1150 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3718.65 MB LDB: TIME 73.3156 LOAD: AVG 0.298001 MAX 0.314424 PROXIES: TOTAL 1146 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3718.65 MB LDB: ============== END OF LOAD BALANCING =============== 73.3176 LDB: =============== DONE WITH MIGRATION ================ 73.32 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 197.469 -10.5715 -478.228 -10.5715 -571.731 -143.865 -478.228 -143.865 -639.274 GPRESSURE: 8500 211.177 42.4674 -320.032 -250.586 -435.951 -5.74314 -557.936 -165.68 -747.333 PRESSAVG: 8500 -104.364 1.97133 18.4547 1.97133 -140.663 -3.79734 18.4547 -3.79734 0.957201 GPRESSAVG: 8500 -105.027 2.60824 16.7873 2.07197 -139.693 -4.50264 20.994 -3.0434 0.195584 TIMING: 8500 CPU: 74.3903, 0.00857151/step Wall: 74.3903, 0.00857151/step, 0.217859 hours remaining, 3718.648438 MB of memory in use. ENERGY: 8500 1912.7939 10386.9550 6876.9705 82.9783 -67655.5594 -678.4369 0.0000 0.0000 22090.5076 -26983.7910 312.1721 -49074.2986 -26737.4933 309.8348 -337.8451 -324.0358 312764.0367 -81.3569 -81.5082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 -105.182 363.32 -23.7782 363.32 -105.606 15.5137 -23.7782 15.5137 -250.496 GPRESSURE: 9000 -226.226 294.874 -85.0807 198.131 -18.991 50.3214 103.319 -66.9672 -265.329 PRESSAVG: 9000 -171.908 9.96508 45.8159 9.96508 -157.702 -57.5728 45.8159 -57.5728 -15.9044 GPRESSAVG: 9000 -171.473 8.92162 44.7152 11.1921 -158.067 -57.009 45.6246 -58.0143 -12.6693 TIMING: 9000 CPU: 78.6177, 0.00845489/step Wall: 78.6177, 0.00845489/step, 0.213721 hours remaining, 3718.648438 MB of memory in use. ENERGY: 9000 1900.0968 10374.9836 6878.2069 84.6447 -67444.6235 -762.2654 0.0000 0.0000 21889.5100 -27079.4468 309.3317 -48968.9568 -27052.0532 312.2397 -153.7612 -170.1821 311982.0535 -115.1715 -114.0697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 70.6407 -56.4652 -236.983 -56.4652 -178.627 456.791 -236.983 456.791 685.538 GPRESSURE: 9500 16.0418 38.9392 -78.4025 153.291 -174.135 376.174 -330.082 287.249 765.003 PRESSAVG: 9500 -54.1709 -12.8897 26.7796 -12.8897 -44.7437 -31.822 26.7796 -31.822 7.10022 GPRESSAVG: 9500 -54.2898 -10.5038 25.8221 -12.8854 -43.3552 -31.4667 26.9383 -31.6942 6.89512 TIMING: 9500 CPU: 82.8763, 0.00851722/step Wall: 82.8763, 0.00851722/step, 0.214114 hours remaining, 3718.648438 MB of memory in use. ENERGY: 9500 1869.2129 10410.3414 6983.6969 82.0881 -67996.5538 -463.7430 0.0000 0.0000 22000.5864 -27114.3711 310.9014 -49114.9575 -27016.2002 311.4873 192.5172 202.3030 310976.4171 -30.6048 -30.2499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 86.5586 LDB: ============== END OF LOAD BALANCING =============== 86.5587 LDB: =============== DONE WITH MIGRATION ================ 86.5597 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.9012 LDB: Largest compute 128 load 0.053870 is 18.0% of average load 0.298663 LDB: Average compute 0.010243 is 3.4% of average load 0.298663 LDB: TIME 86.9043 LOAD: AVG 0.298663 MAX 0.334946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.65 MB LDB: TIME 86.9061 LOAD: AVG 0.298663 MAX 0.334946 PROXIES: TOTAL 1146 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3718.65 MB LDB: TIME 86.9114 LOAD: AVG 0.298663 MAX 0.315084 PROXIES: TOTAL 1144 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3718.65 MB LDB: ============== END OF LOAD BALANCING =============== 86.9135 LDB: =============== DONE WITH MIGRATION ================ 86.9163 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 120.597 -31.7637 -122.423 -31.7637 537.474 -300.57 -122.423 -300.57 248.119 GPRESSURE: 10000 283.912 -126.669 -210.33 -63.4156 349.241 -578.645 -116.197 -130.539 376.631 PRESSAVG: 10000 -4.72087 6.59652 -40.2051 6.59652 -88.1616 -52.6611 -40.2051 -52.6611 -2.90142 GPRESSAVG: 10000 -2.51899 7.71027 -38.978 7.173 -87.2545 -51.094 -39.8168 -50.5926 -2.57532 TIMING: 10000 CPU: 87.1488, 0.00854499/step Wall: 87.1488, 0.00854499/step, 0.213625 hours remaining, 3718.648438 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 1858.5405 10342.7432 6934.8652 77.1276 -67940.1954 -556.7411 0.0000 0.0000 21984.3399 -27299.3202 310.6718 -49283.6601 -27147.0039 310.1856 302.0634 336.5945 311018.8981 -31.9280 -30.7829 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 -36.6176 -33.9357 117.575 -33.9357 -501.158 -212.123 117.575 -212.123 -189.426 GPRESSURE: 10500 41.5302 -134.908 67.9818 100.374 -445.691 -207.501 43.5071 -143.06 -205.863 PRESSAVG: 10500 11.4269 17.3886 65.0823 17.3886 -62.7241 -41.8893 65.0823 -41.8893 21.4156 GPRESSAVG: 10500 13.8314 18.4028 64.4917 15.9114 -61.5149 -43.298 64.6508 -41.534 20.1207 TIMING: 10500 CPU: 91.3832, 0.00846872/step Wall: 91.3832, 0.00846872/step, 0.210542 hours remaining, 3718.648438 MB of memory in use. ENERGY: 10500 1852.2552 10288.3462 6931.7921 78.6682 -67839.8174 -675.5907 0.0000 0.0000 22074.9046 -27289.4418 311.9516 -49364.3464 -27022.6536 309.7310 -242.4007 -203.3412 311520.2256 -9.9605 -9.1876 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 469.59 -82.8592 132.39 -82.8592 -430.907 223.311 132.39 223.311 -393.384 GPRESSURE: 11000 365.365 59.967 293.547 -1.67453 -228.523 143.152 100.23 36.9977 -457.729 PRESSAVG: 11000 46.4182 -6.08162 5.23943 -6.08162 -32.0801 -40.137 5.23943 -40.137 -9.10832 GPRESSAVG: 11000 46.5079 -5.74167 4.9278 -6.73852 -32.5628 -37.9595 1.96395 -41.7033 -11.1758 TIMING: 11000 CPU: 95.7306, 0.00869488/step Wall: 95.7306, 0.00869488/step, 0.214957 hours remaining, 3724.648438 MB of memory in use. ENERGY: 11000 1899.0806 10296.8817 6896.6931 77.6876 -67751.6614 -571.7713 0.0000 0.0000 22006.5600 -27146.5297 310.9858 -49153.0897 -27009.9871 311.5836 -118.2339 -106.9624 312572.0274 1.7433 0.9231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 100.285 LDB: ============== END OF LOAD BALANCING =============== 100.285 LDB: =============== DONE WITH MIGRATION ================ 100.286 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100.631 LDB: Largest compute 128 load 0.054353 is 18.3% of average load 0.297437 LDB: Average compute 0.010169 is 3.4% of average load 0.297437 LDB: TIME 100.633 LOAD: AVG 0.297437 MAX 0.330817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.65 MB LDB: TIME 100.635 LOAD: AVG 0.297437 MAX 0.330817 PROXIES: TOTAL 1144 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3724.65 MB LDB: TIME 100.641 LOAD: AVG 0.297437 MAX 0.313701 PROXIES: TOTAL 1143 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3724.65 MB LDB: ============== END OF LOAD BALANCING =============== 100.643 LDB: =============== DONE WITH MIGRATION ================ 100.645 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11500 TO 310 KELVIN. PRESSURE: 11500 -247.057 -21.7583 -376.249 -21.7583 487.658 -312.633 -376.249 -312.633 -519.559 GPRESSURE: 11500 -224.401 -7.91663 -376.372 172.952 552.962 -461.147 -333.002 -51.9153 -549.055 PRESSAVG: 11500 -163.272 3.38206 56.882 3.38206 -104.141 -27.5747 56.882 -27.5747 7.57989 GPRESSAVG: 11500 -163.753 5.08052 56.0021 1.74656 -104.554 -28.2032 57.3125 -28.2122 7.21829 TIMING: 11500 CPU: 100.026, 0.0085902/step Wall: 100.026, 0.00859019/step, 0.211176 hours remaining, 3724.648438 MB of memory in use. ENERGY: 11500 1903.9121 10482.2965 6903.7694 88.8281 -67870.5428 -513.4011 0.0000 0.0000 21953.7620 -27051.3757 310.2397 -49005.1377 -26934.5046 311.4998 -92.9857 -73.4980 313786.3703 -86.6110 -87.0294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 -56.3075 -145.52 -540.573 -145.52 351.273 73.3092 -540.573 73.3092 595.161 GPRESSURE: 12000 -19.7178 13.4096 -535.151 -297.037 210.402 176.84 -521.739 -141.546 723.504 PRESSAVG: 12000 -139.021 -6.94104 -9.41813 -6.94104 -134.406 17.8079 -9.41813 17.8079 5.62021 GPRESSAVG: 12000 -139.175 -7.89625 -10.027 -9.29366 -133.348 18.5178 -7.64229 17.8205 5.19782 TIMING: 12000 CPU: 104.264, 0.00847605/step Wall: 104.264, 0.00847606/step, 0.207192 hours remaining, 3724.648438 MB of memory in use. ENERGY: 12000 1895.0712 10308.1545 6921.8890 90.5494 -68210.0031 -186.3581 0.0000 0.0000 21959.8119 -27220.8853 310.3252 -49180.6972 -27084.4481 310.2167 296.7090 304.7296 311776.8758 -89.2689 -89.1084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 -509.454 -65.363 -267.209 -65.363 460.915 -83.2671 -267.209 -83.2671 168.554 GPRESSURE: 12500 -456.975 -46.4936 -339.488 84.293 327.813 -359.707 -201.016 -177.167 342.745 PRESSAVG: 12500 -159.803 -12.4735 -1.10462 -12.4735 -75.2183 -6.77453 -1.10462 -6.77453 -13.4043 GPRESSAVG: 12500 -159.777 -12.5211 -3.0241 -11.6964 -72.8577 -6.2604 -0.697648 -5.64269 -12.454 TIMING: 12500 CPU: 108.489, 0.00845078/step Wall: 108.489, 0.00845078/step, 0.205401 hours remaining, 3724.648438 MB of memory in use. ENERGY: 12500 1927.8773 10378.1014 6922.3675 83.6210 -68197.6752 -306.9144 0.0000 0.0000 21926.0929 -27266.5295 309.8487 -49192.6224 -27075.6239 310.5578 40.0048 71.1944 313403.8875 -82.8086 -81.6962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 113.848 LDB: ============== END OF LOAD BALANCING =============== 113.849 LDB: =============== DONE WITH MIGRATION ================ 113.849 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 114.185 LDB: Largest compute 128 load 0.056844 is 19.1% of average load 0.297405 LDB: Average compute 0.010180 is 3.4% of average load 0.297405 LDB: TIME 114.188 LOAD: AVG 0.297405 MAX 0.324337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.65 MB LDB: TIME 114.19 LOAD: AVG 0.297405 MAX 0.324337 PROXIES: TOTAL 1143 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3724.65 MB LDB: TIME 114.194 LOAD: AVG 0.297405 MAX 0.313327 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3724.65 MB LDB: ============== END OF LOAD BALANCING =============== 114.197 LDB: =============== DONE WITH MIGRATION ================ 114.2 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 -637.74 -304.118 -289.709 -304.118 -270.09 151.8 -289.709 151.8 -951.171 GPRESSURE: 13000 -522.542 -147.528 -276.333 -394.144 -268.199 90.1924 -298.234 200.966 -1010.65 PRESSAVG: 13000 -149.334 8.4578 8.30107 8.4578 -167.532 8.52112 8.30107 8.52112 10.6795 GPRESSAVG: 13000 -150.319 8.43635 9.66603 10.6158 -163.825 9.9141 8.50706 8.37074 10.3216 TIMING: 13000 CPU: 112.738, 0.00849677/step Wall: 112.738, 0.00849677/step, 0.205339 hours remaining, 3730.648438 MB of memory in use. ENERGY: 13000 1875.0534 10342.7092 6905.9515 95.4340 -67854.9073 -624.9703 0.0000 0.0000 22097.9275 -27162.8020 312.2770 -49260.7295 -26960.0108 310.5077 -619.6670 -600.4640 311998.5034 -102.0619 -101.2744 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 464.665 -189.183 2.76085 -189.183 44.5603 219.439 2.76085 219.439 67.9929 GPRESSURE: 13500 653.25 -72.1395 15.6665 -44.2613 -40.6377 328.544 166.374 93.2856 52.3665 PRESSAVG: 13500 -88.9924 -73.3162 -64.511 -73.3162 -107.688 8.29271 -64.511 8.29271 -4.87043 GPRESSAVG: 13500 -88.6355 -71.7911 -63.5944 -73.8472 -108.068 8.58988 -66.4369 9.31111 -5.56277 TIMING: 13500 CPU: 116.976, 0.00847717/step Wall: 116.976, 0.00847717/step, 0.203688 hours remaining, 3730.648438 MB of memory in use. ENERGY: 13500 1898.5677 10458.6147 6932.2622 93.1232 -67925.4395 -433.9695 0.0000 0.0000 21857.2653 -27119.5759 308.8761 -48976.8412 -26834.8953 309.8378 192.4061 221.6595 313463.0804 -67.1835 -67.4222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 132.339 267.22 -254.185 267.22 213.909 -254.728 -254.185 -254.728 430.245 GPRESSURE: 14000 118.922 335.535 -189.771 276.021 261.564 -155.591 -370.648 -378.623 479.625 PRESSAVG: 14000 -107.807 -24.0138 -75.4539 -24.0138 -61.8345 1.56898 -75.4539 1.56898 -3.58825 GPRESSAVG: 14000 -106.215 -26.5579 -74.6273 -23.3462 -63.2137 3.77181 -78.0689 1.65513 -3.19703 TIMING: 14000 CPU: 121.564, 0.00917588/step Wall: 121.564, 0.00917588/step, 0.219202 hours remaining, 3730.648438 MB of memory in use. ENERGY: 14000 1868.0827 10406.2477 6856.2548 82.2275 -67716.2911 -445.0813 0.0000 0.0000 22092.3536 -26856.2061 312.1982 -48948.5597 -26582.3602 310.4452 258.8311 286.7036 313051.9631 -57.7432 -57.5418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 -216.755 -105.886 -193.353 -105.886 -492.44 203.405 -193.353 203.405 -606.87 GPRESSURE: 14500 -297.651 -26.6309 -147.487 -213.782 -290.214 76.556 -133.225 90.3047 -572.966 PRESSAVG: 14500 -69.1415 17.8196 2.45722 17.8196 -95.0721 16.4624 2.45722 16.4624 8.30939 GPRESSAVG: 14500 -69.5679 14.4311 2.20801 17.0338 -93.8025 17.2659 3.74027 15.798 8.69182 TIMING: 14500 CPU: 125.809, 0.00848942/step Wall: 125.809, 0.00848942/step, 0.201624 hours remaining, 3730.648438 MB of memory in use. ENERGY: 14500 1812.6081 10316.8292 6882.5801 87.8604 -67883.4877 -501.7682 0.0000 0.0000 21809.2326 -27476.1456 308.1973 -49285.3782 -27337.4680 310.4102 -438.6885 -386.9435 312637.0151 -51.9681 -51.5595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 127.795 LDB: ============== END OF LOAD BALANCING =============== 127.796 LDB: =============== DONE WITH MIGRATION ================ 127.797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 128.136 LDB: Largest compute 128 load 0.056874 is 19.1% of average load 0.297678 LDB: Average compute 0.010179 is 3.4% of average load 0.297678 LDB: TIME 128.138 LOAD: AVG 0.297678 MAX 0.32863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.65 MB LDB: TIME 128.141 LOAD: AVG 0.297678 MAX 0.32863 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3730.65 MB LDB: TIME 128.145 LOAD: AVG 0.297678 MAX 0.314033 PROXIES: TOTAL 1139 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3730.65 MB LDB: ============== END OF LOAD BALANCING =============== 128.147 LDB: =============== DONE WITH MIGRATION ================ 128.149 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 5.47301 -214.16 -77.5777 -214.16 398.83 -3.89696 -77.5777 -3.89696 369.048 GPRESSURE: 15000 123.298 -20.3214 -157.926 -110.412 405.694 -42.3823 -191.745 220.541 376.311 PRESSAVG: 15000 -10.003 5.9061 -42.5069 5.9061 -66.0459 3.76589 -42.5069 3.76589 -1.23625 GPRESSAVG: 15000 -10.4172 6.03307 -43.0544 3.88362 -65.8913 3.00887 -38.1276 5.54566 -2.31954 TIMING: 15000 CPU: 130.096, 0.00857487/step Wall: 130.096, 0.00857487/step, 0.202462 hours remaining, 3736.648438 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 1829.2481 10278.2292 6902.0298 80.4559 -67904.4203 -502.8680 0.0000 0.0000 21897.7271 -27419.5982 309.4478 -49317.3253 -27209.5900 308.5309 257.7837 301.7675 312087.7771 -25.7617 -26.2093 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 127.002 -221.444 -202.836 -221.444 -765.686 229.302 -202.836 229.302 -815.795 GPRESSURE: 15500 -9.97212 -32.2261 -9.52901 -199.949 -602.395 279.124 -362.532 408.897 -781.291 PRESSAVG: 15500 -27.8857 -40.634 -6.20609 -40.634 -76.4768 -10.2919 -6.20609 -10.2919 6.63571 GPRESSAVG: 15500 -26.3686 -41.9081 -7.0519 -38.0681 -76.8086 -12.7336 -7.10498 -9.63395 7.44737 TIMING: 15500 CPU: 134.404, 0.00861621/step Wall: 134.404, 0.00861621/step, 0.202242 hours remaining, 3736.648438 MB of memory in use. ENERGY: 15500 1838.8441 10349.5507 6859.4664 82.6892 -67824.1124 -580.1519 0.0000 0.0000 21891.2514 -27382.4625 309.3563 -49273.7139 -27242.5100 309.4706 -484.8262 -464.5527 312857.8314 -32.5756 -31.9099 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 131.876 237.443 -397.622 237.443 2.96932 34.1838 -397.622 34.1838 -564.961 GPRESSURE: 16000 157.277 253.282 -483.13 303.948 -89.7445 221.135 -280.492 21.2501 -510.523 PRESSAVG: 16000 5.37481 -4.4554 -14.5725 -4.4554 -105.896 -4.3248 -14.5725 -4.3248 -0.57224 GPRESSAVG: 16000 4.93606 -6.62992 -16.1632 -4.06337 -106.884 -4.13768 -16.1709 -6.57492 0.261446 TIMING: 16000 CPU: 138.65, 0.00849134/step Wall: 138.65, 0.00849134/step, 0.198131 hours remaining, 3742.648438 MB of memory in use. ENERGY: 16000 1923.0292 10396.9647 6872.9422 71.8007 -67765.6405 -644.4665 0.0000 0.0000 21972.4085 -27172.9616 310.5032 -49145.3700 -26977.8371 309.3307 -143.3720 -147.6635 312155.7840 -33.6979 -33.8956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 141.481 LDB: ============== END OF LOAD BALANCING =============== 141.481 LDB: =============== DONE WITH MIGRATION ================ 141.482 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.827 LDB: Largest compute 128 load 0.052628 is 17.7% of average load 0.297914 LDB: Average compute 0.010198 is 3.4% of average load 0.297914 LDB: TIME 141.829 LOAD: AVG 0.297914 MAX 0.331056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.65 MB LDB: TIME 141.832 LOAD: AVG 0.297914 MAX 0.331056 PROXIES: TOTAL 1139 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.65 MB LDB: TIME 141.839 LOAD: AVG 0.297914 MAX 0.31431 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3742.65 MB LDB: ============== END OF LOAD BALANCING =============== 141.841 LDB: =============== DONE WITH MIGRATION ================ 141.843 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 -364.086 274.489 120 274.489 232.845 129.436 120 129.436 -100.78 GPRESSURE: 16500 -261.876 210.262 -96.8331 311.825 307.776 183.198 -6.8171 115.149 -190.96 PRESSAVG: 16500 -50.1528 -44.7923 0.528017 -44.7923 -73.2721 75.5217 0.528017 75.5217 18.5294 GPRESSAVG: 16500 -48.2504 -45.8716 -0.125779 -42.6396 -72.0582 74.753 -0.0603904 74.2207 17.3136 TIMING: 16500 CPU: 142.924, 0.0085489/step Wall: 142.924, 0.0085489/step, 0.198287 hours remaining, 3748.648438 MB of memory in use. ENERGY: 16500 1870.3653 10439.1985 6813.8478 64.7470 -67802.1787 -583.0381 0.0000 0.0000 21817.5119 -27379.5463 308.3143 -49197.0582 -27344.5436 309.7971 -77.3404 -48.3532 312664.2771 -34.9652 -34.3317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -539.567 -174.144 52.2657 -174.144 -483.487 210.081 52.2657 210.081 -494.004 GPRESSURE: 17000 -558.024 -186.639 -51.0681 -45.4604 -446.506 97.1967 -43.4737 308.157 -426.812 PRESSAVG: 17000 -9.30049 -26.6831 38.6497 -26.6831 -46.8549 85.1303 38.6497 85.1303 12.6766 GPRESSAVG: 17000 -7.34749 -26.425 37.5515 -26.7225 -45.6711 84.0153 39.2747 87.1174 12.9576 TIMING: 17000 CPU: 147.217, 0.00858513/step Wall: 147.217, 0.00858513/step, 0.197935 hours remaining, 3748.648438 MB of memory in use. ENERGY: 17000 1902.4694 10255.9518 6840.2460 89.0954 -68107.3112 -509.7067 0.0000 0.0000 21932.7655 -27596.4898 309.9430 -49529.2552 -27413.3772 308.6394 -505.6859 -477.1140 311120.8451 -14.4929 -13.3537 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 435.405 -173.277 -251.556 -173.277 -498.111 -77.9879 -251.556 -77.9879 -449.424 GPRESSURE: 17500 359.258 -126.031 -287.249 -195.024 -480.323 -193.543 -72.3413 -107.278 -396.593 PRESSAVG: 17500 80.8387 -42.3767 -57.2933 -42.3767 -53.5445 68.0104 -57.2933 68.0104 3.02928 GPRESSAVG: 17500 81.7215 -41.599 -57.1207 -42.3852 -52.6506 67.9154 -57.5614 67.2196 2.22572 TIMING: 17500 CPU: 151.488, 0.00854242/step Wall: 151.488, 0.00854242/step, 0.195764 hours remaining, 3748.648438 MB of memory in use. ENERGY: 17500 1873.1982 10303.6295 6869.8470 83.4016 -67965.4908 -609.9936 0.0000 0.0000 21966.9219 -27478.4862 310.4257 -49445.4081 -27276.4507 308.6467 -170.7103 -172.5524 309599.7707 10.1078 10.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 155.186 LDB: ============== END OF LOAD BALANCING =============== 155.186 LDB: =============== DONE WITH MIGRATION ================ 155.187 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 155.533 LDB: Largest compute 128 load 0.062166 is 20.7% of average load 0.299785 LDB: Average compute 0.010254 is 3.4% of average load 0.299785 LDB: TIME 155.536 LOAD: AVG 0.299785 MAX 0.334677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.65 MB LDB: TIME 155.538 LOAD: AVG 0.299785 MAX 0.334677 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3748.65 MB LDB: TIME 155.542 LOAD: AVG 0.299785 MAX 0.316215 PROXIES: TOTAL 1137 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3748.65 MB LDB: ============== END OF LOAD BALANCING =============== 155.544 LDB: =============== DONE WITH MIGRATION ================ 155.546 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 -295.796 136.736 144.985 136.736 15.3995 -591.165 144.985 -591.165 -150.092 GPRESSURE: 18000 -239.813 286.211 159.125 189.673 96.0579 -599.572 317.615 -449.203 -165.36 PRESSAVG: 18000 -21.5084 -11.4903 -63.4617 -11.4903 28.89 -5.13337 -63.4617 -5.13337 -11.4295 GPRESSAVG: 18000 -20.6343 -12.3496 -62.7861 -13.5317 28.7634 -4.75492 -64.1414 -6.76476 -10.0707 TIMING: 18000 CPU: 155.808, 0.00864048/step Wall: 155.808, 0.00864048/step, 0.196811 hours remaining, 3748.648438 MB of memory in use. ENERGY: 18000 1836.4179 10372.6704 6858.4969 82.4385 -67868.1153 -671.3285 0.0000 0.0000 21988.4860 -27400.9341 310.7304 -49389.4202 -27173.1633 310.0296 -143.4959 -103.0383 309543.2401 -1.3493 -0.6472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -173.573 112.077 -141.31 112.077 121.054 -59.2415 -141.31 -59.2415 151.301 GPRESSURE: 18500 -58.6792 -3.79339 -268.045 68.1867 172.938 -140.941 45.6594 0.834275 32.1909 PRESSAVG: 18500 -50.3844 60.7059 -68.0506 60.7059 44.5244 69.1726 -68.0506 69.1726 9.63596 GPRESSAVG: 18500 -50.2357 56.931 -67.4573 58.8948 43.4158 68.8738 -69.8247 69.3806 8.81093 TIMING: 18500 CPU: 160.081, 0.00854558/step Wall: 160.081, 0.00854558/step, 0.193462 hours remaining, 3748.648438 MB of memory in use. ENERGY: 18500 1841.0050 10364.6033 6829.2646 97.4294 -67926.3402 -543.7095 0.0000 0.0000 21789.5042 -27548.2430 307.9185 -49337.7472 -27448.8040 309.9602 32.9274 48.8165 311259.4244 1.2587 0.6637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 -92.6092 -35.8329 -151.843 -35.8329 -59.0677 211.707 -151.843 211.707 -398.21 GPRESSURE: 19000 -90.0282 177.075 -105.823 -224.686 -26.8754 193.294 -67.6814 76.9842 -397.595 PRESSAVG: 19000 -104.269 21.9477 9.88842 21.9477 -37.3338 -11.8798 9.88842 -11.8798 29.7082 GPRESSAVG: 19000 -104.673 23.5468 9.93887 20.7316 -35.7036 -10.7879 10.6105 -10.0909 29.5608 TIMING: 19000 CPU: 164.338, 0.00851367/step Wall: 164.338, 0.00851367/step, 0.191558 hours remaining, 3748.648438 MB of memory in use. ENERGY: 19000 1853.9812 10305.9352 6897.1678 81.6234 -67925.1489 -542.4339 0.0000 0.0000 22067.1936 -27261.6815 311.8427 -49328.8752 -27060.2297 309.4094 -183.2956 -171.4995 309411.0059 -37.2982 -36.9387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 168.89 LDB: ============== END OF LOAD BALANCING =============== 168.891 LDB: =============== DONE WITH MIGRATION ================ 168.892 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 169.236 LDB: Largest compute 128 load 0.059394 is 19.9% of average load 0.298904 LDB: Average compute 0.010234 is 3.4% of average load 0.298904 LDB: TIME 169.238 LOAD: AVG 0.298904 MAX 0.326097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.65 MB LDB: TIME 169.241 LOAD: AVG 0.298904 MAX 0.326097 PROXIES: TOTAL 1137 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3748.65 MB LDB: TIME 169.245 LOAD: AVG 0.298904 MAX 0.315256 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3748.65 MB LDB: ============== END OF LOAD BALANCING =============== 169.247 LDB: =============== DONE WITH MIGRATION ================ 169.249 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 -384.075 146.976 6.68219 146.976 468.729 151.407 6.68219 151.407 118.535 GPRESSURE: 19500 -205.616 189.98 -6.65859 145.056 376.888 259.506 -98.3868 217.223 190.712 PRESSAVG: 19500 -61.0502 -29.9102 -80.892 -29.9102 104.028 -18.4379 -80.892 -18.4379 1.87646 GPRESSAVG: 19500 -59.041 -31.5098 -80.8083 -30.0741 103.867 -16.5545 -82.4296 -18.7083 1.75602 TIMING: 19500 CPU: 168.64, 0.00860478/step Wall: 168.64, 0.00860478/step, 0.192412 hours remaining, 3748.648438 MB of memory in use. ENERGY: 19500 1871.9427 10482.7041 6884.8868 83.1384 -67670.8515 -681.9722 0.0000 0.0000 21947.9409 -27082.2109 310.1574 -49030.1518 -26938.5498 311.2351 67.7298 120.6612 311512.2492 14.9514 15.5273 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 57.3435 155.182 -574.449 155.182 130.558 121.26 -574.449 121.26 242.064 GPRESSURE: 20000 108.508 181.373 -568.321 167.796 30.4511 66.775 -251.493 141.438 320.802 PRESSAVG: 20000 -81.7492 40.6761 12.7668 40.6761 48.3605 -28.7737 12.7668 -28.7737 -12.8935 GPRESSAVG: 20000 -84.3794 36.2407 10.7875 42.418 49.3283 -30.2519 13.7104 -29.1784 -12.8217 TIMING: 20000 CPU: 172.909, 0.00853731/step Wall: 172.909, 0.00853731/step, 0.189718 hours remaining, 3754.648438 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 1843.4151 10405.4790 6931.2188 88.9555 -67788.4824 -574.1464 0.0000 0.0000 21890.8883 -27202.6720 309.3512 -49093.5604 -27170.3403 310.9466 143.3218 153.2538 310728.8083 -15.4274 -15.9576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -94.2423 -62.4699 -224.189 -62.4699 145.169 -250.042 -224.189 -250.042 -251.605 GPRESSURE: 20500 -166.056 -137.542 -157.169 72.7986 214.905 -280.042 84.925 -265.593 -222.657 PRESSAVG: 20500 -22.8239 -54.422 29.2474 -54.422 77.6474 -36.4188 29.2474 -36.4188 2.36761 GPRESSAVG: 20500 -24.4671 -54.241 31.031 -56.5721 79.3338 -36.325 27.0722 -35.9676 1.08072 TIMING: 20500 CPU: 177.188, 0.00855882/step Wall: 177.188, 0.00855882/step, 0.189007 hours remaining, 3754.648438 MB of memory in use. ENERGY: 20500 1792.1169 10442.8666 6845.2221 82.0854 -67547.7080 -695.1284 0.0000 0.0000 21982.7633 -27097.7822 310.6495 -49080.5454 -26906.3201 309.8588 -66.8928 -57.9358 311243.5112 19.0637 18.6491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 182.555 LDB: ============== END OF LOAD BALANCING =============== 182.556 LDB: =============== DONE WITH MIGRATION ================ 182.557 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 182.898 LDB: Largest compute 128 load 0.058947 is 19.7% of average load 0.299557 LDB: Average compute 0.010252 is 3.4% of average load 0.299557 LDB: TIME 182.901 LOAD: AVG 0.299557 MAX 0.331152 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.65 MB LDB: TIME 182.904 LOAD: AVG 0.299557 MAX 0.331152 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3754.65 MB LDB: TIME 182.91 LOAD: AVG 0.299557 MAX 0.315951 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: ============== END OF LOAD BALANCING =============== 182.913 LDB: =============== DONE WITH MIGRATION ================ 182.914 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 -330.27 -75.875 45.0219 -75.875 -387.285 -184.394 45.0219 -184.394 -9.83303 GPRESSURE: 21000 -428.418 -39.2923 -90.5094 -16.7335 -292.247 -186.357 2.33567 -191.344 25.0974 PRESSAVG: 21000 -74.1029 -38.6124 74.3186 -38.6124 129.933 33.8738 74.3186 33.8738 6.3831 GPRESSAVG: 21000 -74.7383 -37.2855 76.9405 -37.5275 129.308 32.9977 71.7881 36.2572 4.90574 TIMING: 21000 CPU: 181.457, 0.00853634/step Wall: 181.457, 0.00853634/step, 0.187325 hours remaining, 3754.648438 MB of memory in use. ENERGY: 21000 1819.5734 10326.3405 6890.2998 81.4542 -67490.9062 -756.8145 0.0000 0.0000 21637.9818 -27492.0710 305.7772 -49130.0528 -27405.6405 309.7599 -242.4626 -231.8558 310963.3727 20.7378 19.8251 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 -236.769 609.745 116.279 609.745 264.689 131.248 116.279 131.248 450.635 GPRESSURE: 21500 -259.834 418.254 66.2078 479.846 419.968 191.417 -17.8564 132.968 426.834 PRESSAVG: 21500 -60.9143 -34.8222 -5.44279 -34.8222 71.6747 2.86368 -5.44279 2.86368 13.9684 GPRESSAVG: 21500 -62.1623 -31.9899 -3.93158 -33.7186 71.8453 1.51427 -5.27471 3.63356 12.7304 TIMING: 21500 CPU: 185.7, 0.0084868/step Wall: 185.7, 0.0084868/step, 0.185059 hours remaining, 3754.648438 MB of memory in use. ENERGY: 21500 1794.1802 10458.5120 6883.6090 85.5831 -67807.3709 -701.7881 0.0000 0.0000 21950.9464 -27336.3284 310.1999 -49287.2748 -27181.8014 308.8415 159.5183 195.6562 310338.6487 8.2429 7.4711 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 235.16 -11.4701 243.04 -11.4701 300.235 141.865 243.04 141.865 -584.082 GPRESSURE: 22000 188.666 18.0032 129.924 77.8255 193.646 185.617 370.297 170.75 -383.199 PRESSAVG: 22000 -42.2414 -41.8562 16.969 -41.8562 0.348973 30.9677 16.969 30.9677 0.912387 GPRESSAVG: 22000 -42.3058 -40.465 17.8634 -43.0212 -0.260269 33.0134 17.7538 29.7996 1.41389 TIMING: 22000 CPU: 189.969, 0.00853703/step Wall: 189.969, 0.00853703/step, 0.184969 hours remaining, 3754.648438 MB of memory in use. ENERGY: 22000 1883.3118 10456.1048 6928.0686 85.8259 -68096.1938 -522.3534 0.0000 0.0000 21838.6823 -27426.5539 308.6134 -49265.2362 -27304.2486 310.0369 -16.2291 -0.2954 311150.7282 -13.6600 -13.7174 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 -411.016 101.693 -64.9967 101.693 185.456 220.115 -64.9967 220.115 -349.921 GPRESSURE: 22500 -432.388 210.815 9.36906 60.9319 164.94 100.694 136 319.794 -249.975 PRESSAVG: 22500 -87.6337 -45.9859 -95.2774 -45.9859 -14.7509 62.8967 -95.2774 62.8967 6.64762 GPRESSAVG: 22500 -90.2676 -44.6681 -94.5977 -45.1809 -12.2576 64.9606 -95.7536 64.9636 6.08349 TIMING: 22500 CPU: 194.225, 0.00851334/step Wall: 194.225, 0.00851334/step, 0.183273 hours remaining, 3754.648438 MB of memory in use. ENERGY: 22500 1800.3457 10429.4472 6899.7803 84.9464 -67832.1273 -527.8360 0.0000 0.0000 21870.8085 -27274.6351 309.0674 -49145.4436 -27183.0067 310.1758 -191.8268 -172.4741 311208.8798 -31.9123 -32.1473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 196.208 LDB: ============== END OF LOAD BALANCING =============== 196.208 LDB: =============== DONE WITH MIGRATION ================ 196.209 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 196.55 LDB: Largest compute 128 load 0.072705 is 24.3% of average load 0.299004 LDB: Average compute 0.010248 is 3.4% of average load 0.299004 LDB: TIME 196.553 LOAD: AVG 0.299004 MAX 0.327266 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.65 MB LDB: TIME 196.555 LOAD: AVG 0.299004 MAX 0.327266 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: TIME 196.56 LOAD: AVG 0.299004 MAX 0.315471 PROXIES: TOTAL 1132 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: ============== END OF LOAD BALANCING =============== 196.562 LDB: =============== DONE WITH MIGRATION ================ 196.565 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 302.456 518.612 19.1846 518.612 -106.27 81.7856 19.1846 81.7856 -70.0021 GPRESSURE: 23000 380.51 432.705 -33.8115 361.257 -39.4017 95.8573 36.0559 -65.2291 -145.884 PRESSAVG: 23000 -101.445 1.72246 -11.8695 1.72246 20.188 1.73392 -11.8695 1.73392 4.71342 GPRESSAVG: 23000 -101.608 -0.433065 -11.8492 0.335452 19.0713 3.2432 -11.9138 0.318961 5.4356 TIMING: 23000 CPU: 198.536, 0.00862195/step Wall: 198.536, 0.00862195/step, 0.184414 hours remaining, 3754.648438 MB of memory in use. ENERGY: 23000 1886.2299 10357.0914 6887.8347 86.6476 -67635.7894 -615.6990 0.0000 0.0000 21910.7733 -27122.9115 309.6322 -49033.6848 -27012.1175 310.2891 42.0613 65.0748 311595.1057 -25.5145 -25.7004 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 277.158 124.911 -202.364 124.911 -561.819 -0.490877 -202.364 -0.490877 -355.157 GPRESSURE: 23500 184.103 192.641 -347.38 19.8827 -436.335 12.8247 -352.564 -137.45 -355.553 PRESSAVG: 23500 -193.927 -18.0115 -8.45721 -18.0115 20.4668 8.46484 -8.45721 8.46484 -5.3432 GPRESSAVG: 23500 -192.704 -18.1735 -7.6267 -18.7729 21.0565 6.8711 -8.37208 10.5686 -4.75414 TIMING: 23500 CPU: 202.84, 0.00860843/step Wall: 202.84, 0.00860843/step, 0.182929 hours remaining, 3754.648438 MB of memory in use. ENERGY: 23500 1869.6918 10546.0100 6896.5451 78.8323 -67486.4862 -747.0497 0.0000 0.0000 21792.1557 -27050.3010 307.9560 -48842.4567 -26997.9171 311.5499 -213.2729 -202.5947 311703.2107 -59.6010 -58.8007 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 -214.047 -100.483 -217.636 -100.483 166.983 221.814 -217.636 221.814 238.809 GPRESSURE: 24000 -323.216 -153.533 -169.531 -84.481 107.626 268.488 -247.15 226.611 360.51 PRESSAVG: 24000 -95.7767 -29.5811 68.3265 -29.5811 -50.4961 -13.4978 68.3265 -13.4978 7.9391 GPRESSAVG: 24000 -93.2945 -30.635 68.0459 -28.2517 -52.8366 -14.2734 66.5255 -12.1578 6.44687 TIMING: 24000 CPU: 207.1, 0.00852005/step Wall: 207.1, 0.00852005/step, 0.179868 hours remaining, 3754.648438 MB of memory in use. ENERGY: 24000 1907.2623 10457.4391 6861.2168 77.2662 -67917.0134 -349.5853 0.0000 0.0000 22145.4194 -26817.9948 312.9481 -48963.4142 -26619.5336 311.7641 63.9150 48.3066 311443.2065 -46.1112 -46.5614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.939 LDB: ============== END OF LOAD BALANCING =============== 209.94 LDB: =============== DONE WITH MIGRATION ================ 209.941 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 210.28 LDB: Largest compute 128 load 0.063336 is 21.2% of average load 0.298417 LDB: Average compute 0.010233 is 3.4% of average load 0.298417 LDB: TIME 210.284 LOAD: AVG 0.298417 MAX 0.325684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.65 MB LDB: TIME 210.286 LOAD: AVG 0.298417 MAX 0.325684 PROXIES: TOTAL 1132 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: TIME 210.29 LOAD: AVG 0.298417 MAX 0.314858 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: ============== END OF LOAD BALANCING =============== 210.292 LDB: =============== DONE WITH MIGRATION ================ 210.294 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 -497.878 -236.157 -82.3553 -236.157 -270.029 -185.193 -82.3553 -185.193 -695.78 GPRESSURE: 24500 -422.622 -164.989 -168.359 -295.075 -267.07 -173.43 -158.921 -68.1068 -732.844 PRESSAVG: 24500 -149.552 30.6237 75.2551 30.6237 -18.5558 -17.1418 75.2551 -17.1418 4.10666 GPRESSAVG: 24500 -149.863 29.5871 76.1228 31.6313 -17.6493 -16.742 73.338 -19.821 4.32537 TIMING: 24500 CPU: 211.38, 0.00855931/step Wall: 211.38, 0.00855931/step, 0.179508 hours remaining, 3754.648438 MB of memory in use. ENERGY: 24500 1839.3017 10342.8061 6917.4070 80.4240 -67569.5159 -726.2867 0.0000 0.0000 21827.2967 -27288.5670 308.4526 -49115.8637 -27244.8096 311.3224 -487.8955 -474.1785 311557.1722 -54.6670 -54.3956 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 489.999 -79.1014 65.8901 -79.1014 39.0629 479.384 65.8901 479.384 802.239 GPRESSURE: 25000 467.171 -128.384 -48.2038 -117.761 14.1659 337.71 36.0646 400.464 920.515 PRESSAVG: 25000 -75.9167 -58.4852 48.4958 -58.4852 -122.606 25.6575 48.4958 25.6575 -6.27841 GPRESSAVG: 25000 -73.9735 -58.4597 50.4021 -55.8188 -119.926 25.7934 49.0264 26.1656 -5.90979 TIMING: 25000 CPU: 215.641, 0.00852146/step Wall: 215.641, 0.00852146/step, 0.17753 hours remaining, 3754.648438 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 1855.9663 10401.7027 6852.3225 79.6199 -68047.7511 -315.2206 0.0000 0.0000 21891.1431 -27282.2171 309.3548 -49173.3603 -27172.4866 310.6689 443.7671 467.2842 311864.5769 -68.2670 -66.6030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 -477.442 12.7301 562.695 12.7301 271.32 -146.892 562.695 -146.892 -141.693 GPRESSURE: 25500 -426.74 64.4852 578.731 45.6229 273.341 -64.5688 471.699 -81.5826 -75.6828 PRESSAVG: 25500 -82.8345 -35.8347 40.2716 -35.8347 65.08 1.83564 40.2716 1.83564 20.2599 GPRESSAVG: 25500 -84.6803 -35.9141 39.8497 -36.4863 67.3629 1.33008 39.8581 2.48534 19.3479 TIMING: 25500 CPU: 219.912, 0.00854312/step Wall: 219.912, 0.00854312/step, 0.176795 hours remaining, 3754.648438 MB of memory in use. ENERGY: 25500 1829.5963 10291.4726 6846.4794 82.4886 -67886.7642 -459.8988 0.0000 0.0000 22130.2289 -27166.3972 312.7334 -49296.6262 -26874.4189 309.3022 -115.9380 -76.3604 311825.7688 0.8351 0.6768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 223.591 LDB: ============== END OF LOAD BALANCING =============== 223.591 LDB: =============== DONE WITH MIGRATION ================ 223.592 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 223.934 LDB: Largest compute 128 load 0.066755 is 22.4% of average load 0.298651 LDB: Average compute 0.010240 is 3.4% of average load 0.298651 LDB: TIME 223.937 LOAD: AVG 0.298651 MAX 0.328284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.65 MB LDB: TIME 223.939 LOAD: AVG 0.298651 MAX 0.328284 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: TIME 223.942 LOAD: AVG 0.298651 MAX 0.314518 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: ============== END OF LOAD BALANCING =============== 223.945 LDB: =============== DONE WITH MIGRATION ================ 223.948 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 -194.317 427.862 -554.126 427.862 442.984 -279.232 -554.126 -279.232 -90.3657 GPRESSURE: 26000 -193.743 272.085 -469.707 419.481 466.919 -280.116 -429.63 -430.98 -102.496 PRESSAVG: 26000 44.5948 0.645567 32.4132 0.645567 126.895 -60.0097 32.4132 -60.0097 -0.551627 GPRESSAVG: 26000 43.7946 0.576362 32.6788 0.812742 125.92 -59.9715 32.2844 -61.3455 -1.65554 TIMING: 26000 CPU: 224.191, 0.00855736/step Wall: 224.191, 0.00855736/step, 0.175901 hours remaining, 3754.648438 MB of memory in use. ENERGY: 26000 1883.4210 10526.3048 6856.4648 81.2498 -67835.0014 -480.4695 0.0000 0.0000 21977.8252 -26990.2052 310.5797 -48968.0305 -26837.4277 311.5075 52.7669 56.8931 311348.5871 56.9793 56.0197 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 -16.093 180.797 53.6723 180.797 -453.597 57.8558 53.6723 57.8558 -571.666 GPRESSURE: 26500 -3.27722 60.6662 -28.9859 165.118 -315.23 224.763 99.2031 -325.766 -628.458 PRESSAVG: 26500 34.5284 3.88376 3.23971 3.88376 60.0075 8.32702 3.23971 8.32702 12.5826 GPRESSAVG: 26500 34.581 4.49986 3.75804 1.29576 61.2199 6.12559 4.2782 9.0527 12.9336 TIMING: 26500 CPU: 228.474, 0.00856641/step Wall: 228.474, 0.00856641/step, 0.174897 hours remaining, 3754.648438 MB of memory in use. ENERGY: 26500 1933.9231 10454.5008 6878.6064 81.0079 -67733.1393 -600.7854 0.0000 0.0000 21906.5280 -27079.3584 309.5722 -48985.8864 -26895.2193 310.2214 -347.1186 -315.6551 310933.3473 35.7062 36.2448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 206.751 251.307 -465.434 251.307 -31.7257 -294.968 -465.434 -294.968 365.072 GPRESSURE: 27000 349.266 100.281 -233.546 283.635 -41.1941 -220.859 -366.897 -219.399 253.362 PRESSAVG: 27000 -130.828 -35.0313 17.3041 -35.0313 -24.9778 -9.33668 17.3041 -9.33668 6.25702 GPRESSAVG: 27000 -131.149 -36.0161 18.0247 -35.4061 -24.0118 -9.71817 16.2063 -10.6098 5.67807 TIMING: 27000 CPU: 232.748, 0.00854738/step Wall: 232.748, 0.00854738/step, 0.173322 hours remaining, 3754.648438 MB of memory in use. ENERGY: 27000 1850.4895 10433.6174 6868.5239 78.3215 -67796.4893 -511.8907 0.0000 0.0000 22160.0363 -26917.3915 313.1547 -49077.4278 -26651.6662 311.0120 180.0325 187.1445 311945.5179 -49.8495 -49.8276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 237.282 LDB: ============== END OF LOAD BALANCING =============== 237.282 LDB: =============== DONE WITH MIGRATION ================ 237.283 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 237.625 LDB: Largest compute 128 load 0.059401 is 19.9% of average load 0.298593 LDB: Average compute 0.010241 is 3.4% of average load 0.298593 LDB: TIME 237.628 LOAD: AVG 0.298593 MAX 0.327073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.65 MB LDB: TIME 237.63 LOAD: AVG 0.298593 MAX 0.327073 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: TIME 237.635 LOAD: AVG 0.298593 MAX 0.314976 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: ============== END OF LOAD BALANCING =============== 237.637 LDB: =============== DONE WITH MIGRATION ================ 237.639 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 194.933 -343.914 114.711 -343.914 -397.127 280.309 114.711 280.309 -391.676 GPRESSURE: 27500 187.676 -103.055 171.622 -62.2988 -372.444 280.362 62.3125 89.4831 -324.76 PRESSAVG: 27500 23.2522 10.945 0.382022 10.945 43.6443 -15.7004 0.382022 -15.7004 2.21645 GPRESSAVG: 27500 23.6935 9.13097 -0.760513 10.8875 42.782 -14.7441 2.16195 -15.0594 1.19029 TIMING: 27500 CPU: 237.025, 0.00855386/step Wall: 237.025, 0.00855386/step, 0.172265 hours remaining, 3754.648438 MB of memory in use. ENERGY: 27500 1879.3624 10403.5235 6880.1164 70.7420 -68009.2754 -499.8517 0.0000 0.0000 21985.6215 -27289.7614 310.6899 -49275.3828 -27059.5567 310.2247 -197.9567 -169.8427 311115.8383 23.0377 22.5553 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 -386.77 -367.603 274.416 -367.603 -197.532 100.899 274.416 100.899 -649.339 GPRESSURE: 28000 -222.873 -202.143 338.736 -536.121 -204.651 -92.6112 149.806 174.068 -727.157 PRESSAVG: 28000 -111.287 -45.6581 42.003 -45.6581 -29.2997 13.5214 42.003 13.5214 -9.6688 GPRESSAVG: 28000 -110.605 -44.1567 43.2017 -46.3097 -30.6489 12.1132 41.5127 13.228 -10.8231 TIMING: 28000 CPU: 241.285, 0.00851932/step Wall: 241.285, 0.00851932/step, 0.170386 hours remaining, 3754.648438 MB of memory in use. ENERGY: 28000 1824.4505 10324.8977 6862.6979 78.5243 -67954.8903 -590.8688 0.0000 0.0000 22108.6781 -27346.5107 312.4289 -49455.1888 -27130.2939 309.7435 -411.2139 -384.8937 311489.4014 -50.0853 -50.6924 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 -254.856 -184.861 -163.068 -184.861 -155.672 141.893 -163.068 141.893 332.401 GPRESSURE: 28500 -234.814 -217.424 -164.001 -194.333 -111.085 45.465 -17.3378 175.776 310.862 PRESSAVG: 28500 -72.7455 -28.9505 10.7433 -28.9505 1.1804 -12.4725 10.7433 -12.4725 27.3892 GPRESSAVG: 28500 -73.3462 -28.7777 8.33629 -27.8044 2.56628 -12.1488 11.8525 -10.4323 27.2282 TIMING: 28500 CPU: 245.516, 0.00846332/step Wall: 245.516, 0.00846332/step, 0.168091 hours remaining, 3754.648438 MB of memory in use. ENERGY: 28500 1879.9546 10352.5024 6841.6742 93.7386 -67721.8076 -535.6209 0.0000 0.0000 22005.3548 -27084.2038 310.9688 -49089.5586 -26863.3399 309.8823 -26.0424 -11.6790 312593.4166 -14.7253 -14.5172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 250.862 LDB: ============== END OF LOAD BALANCING =============== 250.863 LDB: =============== DONE WITH MIGRATION ================ 250.864 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 251.2 LDB: Largest compute 128 load 0.066740 is 22.4% of average load 0.298227 LDB: Average compute 0.010209 is 3.4% of average load 0.298227 LDB: TIME 251.204 LOAD: AVG 0.298227 MAX 0.326883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.65 MB LDB: TIME 251.205 LOAD: AVG 0.298227 MAX 0.326883 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: TIME 251.209 LOAD: AVG 0.298227 MAX 0.314527 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: ============== END OF LOAD BALANCING =============== 251.212 LDB: =============== DONE WITH MIGRATION ================ 251.213 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 449.429 12.1188 -227.691 12.1188 275.803 -246.874 -227.691 -246.874 -441.743 GPRESSURE: 29000 386.812 89.8597 -142.723 -43.4553 300.488 -292.618 -216.008 -47.8011 -333.589 PRESSAVG: 29000 -43.3383 -43.8199 -11.5685 -43.8199 59.9667 44.1723 -11.5685 44.1723 -9.05631 GPRESSAVG: 29000 -44.4421 -46.7233 -12.1952 -43.2665 59.9013 44.0788 -12.4997 43.8041 -9.34439 TIMING: 29000 CPU: 249.756, 0.00848021/step Wall: 249.756, 0.00848021/step, 0.167249 hours remaining, 3754.648438 MB of memory in use. ENERGY: 29000 1885.4699 10353.8107 6872.3280 79.0710 -67812.0191 -486.7515 0.0000 0.0000 21824.2602 -27283.8308 308.4096 -49108.0910 -27151.0118 310.2474 94.4963 117.9033 311401.1877 2.5240 2.0383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 80.1866 286.679 12.0878 286.679 19.5584 276.063 12.0878 276.063 -375.234 GPRESSURE: 29500 89.5111 49.2634 97.1575 223.895 109.653 167.601 -95.8449 315.024 -396.197 PRESSAVG: 29500 -167.444 -23.1848 -18.4815 -23.1848 -158.108 46.8865 -18.4815 46.8865 9.26919 GPRESSAVG: 29500 -165.009 -26.7618 -18.1935 -23.5925 -158.247 47.2383 -18.7387 48.6002 8.16442 TIMING: 29500 CPU: 253.986, 0.00845936/step Wall: 253.986, 0.00845936/step, 0.165662 hours remaining, 3754.648438 MB of memory in use. ENERGY: 29500 1848.2594 10288.3657 6855.4689 80.3807 -67483.6291 -739.9607 0.0000 0.0000 21792.6657 -27358.4496 307.9632 -49151.1153 -27146.3526 308.6635 -91.8298 -65.6779 313608.3373 -105.4277 -105.0306 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 -268.169 5.32206 -88.0302 5.32206 458.787 326.679 -88.0302 326.679 128.499 GPRESSURE: 30000 -80.0751 -171.26 -131.414 -100.087 392.703 220.348 -33.3544 340.661 125.108 PRESSAVG: 30000 -90.8719 15.9654 -61.7235 15.9654 -116.957 -14.8258 -61.7235 -14.8258 -10.3629 GPRESSAVG: 30000 -88.8003 17.3388 -62.1672 15.3086 -116.963 -14.7286 -60.5093 -16.7022 -10.0732 TIMING: 30000 CPU: 258.225, 0.008477/step Wall: 258.225, 0.008477/step, 0.16483 hours remaining, 3754.648438 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 1836.0652 10385.1950 6838.4787 78.8457 -67578.6069 -621.2525 0.0000 0.0000 22039.4176 -27021.8571 311.4501 -49061.2748 -26731.4906 309.2290 106.3720 145.9118 312257.5956 -72.7306 -71.9456 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 -93.1003 -187.526 524.705 -187.526 -73.6426 59.3538 524.705 59.3538 679.39 GPRESSURE: 30500 -48.6865 153.458 407.126 -296.322 -108.271 57.5771 322.436 -36.1846 763.078 PRESSAVG: 30500 -48.871 -37.0738 -92.8354 -37.0738 -65.2686 -41.9707 -92.8354 -41.9707 6.06955 GPRESSAVG: 30500 -48.7488 -37.5428 -94.1925 -36.1075 -66.3109 -41.2612 -93.5693 -43.5989 6.24561 TIMING: 30500 CPU: 262.516, 0.00858382/step Wall: 262.516, 0.00858382/step, 0.165715 hours remaining, 3754.648438 MB of memory in use. ENERGY: 30500 1911.3814 10366.0394 6871.6919 85.3922 -67610.0883 -566.1010 0.0000 0.0000 21953.9072 -26987.7771 310.2417 -48941.6843 -26834.1508 311.1238 170.8823 202.0402 312114.6193 -36.0234 -36.2713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 264.5 LDB: ============== END OF LOAD BALANCING =============== 264.5 LDB: =============== DONE WITH MIGRATION ================ 264.501 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 264.845 LDB: Largest compute 128 load 0.062055 is 20.7% of average load 0.299493 LDB: Average compute 0.010245 is 3.4% of average load 0.299493 LDB: TIME 264.849 LOAD: AVG 0.299493 MAX 0.327379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.65 MB LDB: TIME 264.851 LOAD: AVG 0.299493 MAX 0.327379 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: TIME 264.856 LOAD: AVG 0.299493 MAX 0.315907 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: ============== END OF LOAD BALANCING =============== 264.858 LDB: =============== DONE WITH MIGRATION ================ 264.86 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 -119.107 3.21792 -17.4265 3.21792 216.722 102.753 -17.4265 102.753 -187.012 GPRESSURE: 31000 -64.3006 125.447 -84.0189 -3.97213 204.991 129.334 -137.352 6.3103 -194.698 PRESSAVG: 31000 -88.3119 -39.4913 -21.7606 -39.4913 -26.138 70.3905 -21.7606 70.3905 -16.5612 GPRESSAVG: 31000 -89.7103 -38.9911 -22.8941 -41.5289 -26.6675 69.132 -21.3588 70.9912 -15.8303 TIMING: 31000 CPU: 266.786, 0.00853862/step Wall: 266.786, 0.00853862/step, 0.163657 hours remaining, 3754.648438 MB of memory in use. ENERGY: 31000 1841.3718 10320.2155 6910.9018 80.9836 -67582.6788 -625.2054 0.0000 0.0000 21982.7820 -27071.6295 310.6498 -49054.4115 -26983.1255 311.6836 -29.7988 -18.0025 312244.0302 -43.6704 -44.0694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -27.1627 -148.57 211.121 -148.57 -62.9416 -141.787 211.121 -141.787 -657.887 GPRESSURE: 31500 -22.2224 -297.304 44.2455 -88.7434 25.0024 -130.375 -9.55007 -128.772 -732.722 PRESSAVG: 31500 -57.587 -51.9611 -61.3976 -51.9611 30.9012 -25.5009 -61.3976 -25.5009 5.26087 GPRESSAVG: 31500 -57.0443 -52.2215 -62.9208 -52.4039 31.9596 -27.1752 -61.9028 -22.8436 4.26658 TIMING: 31500 CPU: 271.045, 0.00851844/step Wall: 271.045, 0.00851843/step, 0.162087 hours remaining, 3754.648438 MB of memory in use. ENERGY: 31500 1887.7232 10331.7556 6873.2898 76.4088 -67532.2011 -698.8222 0.0000 0.0000 21905.5836 -27156.2624 309.5589 -49061.8460 -27018.6411 311.2872 -249.3304 -243.3140 312290.1410 -7.1416 -6.9394 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 452.071 -289.839 -303.337 -289.839 223.863 -51.0897 -303.337 -51.0897 -114.506 GPRESSURE: 32000 451.26 -190.472 -215.84 -198.044 129.044 -284.735 -187.904 -16.2847 87.7513 PRESSAVG: 32000 -63.3376 19.748 -33.8548 19.748 -7.40282 -29.2039 -33.8548 -29.2039 -4.17558 GPRESSAVG: 32000 -63.9107 16.5515 -32.3254 21.0182 -4.06478 -30.2101 -32.8093 -29.1878 -4.15791 TIMING: 32000 CPU: 275.281, 0.00847227/step Wall: 275.281, 0.00847227/step, 0.160032 hours remaining, 3754.648438 MB of memory in use. ENERGY: 32000 1857.8131 10304.8713 6921.5444 88.1885 -67775.0763 -445.6739 0.0000 0.0000 21947.2424 -27101.0905 310.1476 -49048.3328 -26936.8170 310.6039 187.1424 222.6850 312131.5121 -24.9720 -24.0445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 278.108 LDB: ============== END OF LOAD BALANCING =============== 278.109 LDB: =============== DONE WITH MIGRATION ================ 278.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 278.45 LDB: Largest compute 128 load 0.058659 is 19.7% of average load 0.298124 LDB: Average compute 0.010214 is 3.4% of average load 0.298124 LDB: TIME 278.454 LOAD: AVG 0.298124 MAX 0.328332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.65 MB LDB: TIME 278.456 LOAD: AVG 0.298124 MAX 0.328332 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: TIME 278.46 LOAD: AVG 0.298124 MAX 0.31432 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.65 MB LDB: ============== END OF LOAD BALANCING =============== 278.462 LDB: =============== DONE WITH MIGRATION ================ 278.464 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 303.794 40.592 27.4952 40.592 -251.946 84.791 27.4952 84.791 554.152 GPRESSURE: 32500 309.639 26.3984 51.513 24.4317 -144.304 24.9147 22.9844 -40.6468 478.019 PRESSAVG: 32500 -181.184 -44.4134 -14.02 -44.4134 -51.5648 4.05275 -14.02 4.05275 11.2224 GPRESSAVG: 32500 -181.907 -43.93 -15.0018 -44.228 -51.3411 4.23269 -14.5511 3.32427 10.9353 TIMING: 32500 CPU: 279.534, 0.00850636/step Wall: 279.534, 0.00850636/step, 0.159494 hours remaining, 3760.648438 MB of memory in use. ENERGY: 32500 1824.5100 10416.3047 6875.7269 80.0734 -67736.9986 -672.6444 0.0000 0.0000 21998.4746 -27214.5534 310.8716 -49213.0281 -26907.0585 309.7691 201.9999 214.4510 311328.1578 -73.8421 -74.1044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 46.4723 181.932 -131.05 181.932 -265.405 -109.783 -131.05 -109.783 76.71 GPRESSURE: 33000 98.9292 266.958 -143.844 233.453 -341.727 -177.395 2.06249 -202.014 236.592 PRESSAVG: 33000 -91.0628 -14.4158 -26.9347 -14.4158 11.5712 13.101 -26.9347 13.101 20.7294 GPRESSAVG: 33000 -92.6713 -12.3608 -25.3808 -14.5515 12.1169 13.0279 -25.0508 12.6035 21.614 TIMING: 33000 CPU: 283.78, 0.00849079/step Wall: 283.78, 0.00849079/step, 0.158023 hours remaining, 3760.648438 MB of memory in use. ENERGY: 33000 1892.2942 10295.5791 6910.0177 81.5352 -67801.5606 -514.0810 0.0000 0.0000 22114.3596 -27021.8558 312.5092 -49136.2153 -26779.0522 309.7094 -47.4075 -2.0687 312564.6464 -19.5874 -19.6468 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 312.218 51.355 267.28 51.355 179.82 -96.6947 267.28 -96.6947 350.678 GPRESSURE: 33500 108.157 22.8309 -15.6181 230.855 219.813 -20.5208 514.478 -121.137 548.872 PRESSAVG: 33500 -171.601 -31.4344 -67.6938 -31.4344 -34.5891 -35.9455 -67.6938 -35.9455 5.55419 GPRESSAVG: 33500 -171.493 -30.5236 -66.2078 -31.4848 -35.0403 -37.0828 -66.9675 -34.7648 5.77348 TIMING: 33500 CPU: 287.998, 0.00843687/step Wall: 287.998, 0.00843687/step, 0.155848 hours remaining, 3760.648438 MB of memory in use. ENERGY: 33500 1850.0914 10421.8436 6905.4274 96.1977 -68020.4094 -415.6602 0.0000 0.0000 21780.3683 -27382.1412 307.7894 -49162.5095 -27238.1782 310.8532 280.9053 292.2807 311640.0154 -66.8787 -66.9201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 291.669 LDB: ============== END OF LOAD BALANCING =============== 291.669 LDB: =============== DONE WITH MIGRATION ================ 291.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 292.014 LDB: Largest compute 128 load 0.057275 is 19.1% of average load 0.299125 LDB: Average compute 0.010227 is 3.4% of average load 0.299125 LDB: TIME 292.017 LOAD: AVG 0.299125 MAX 0.32872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.65 MB LDB: TIME 292.02 LOAD: AVG 0.299125 MAX 0.32872 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.65 MB LDB: TIME 292.024 LOAD: AVG 0.299125 MAX 0.315338 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.65 MB LDB: ============== END OF LOAD BALANCING =============== 292.026 LDB: =============== DONE WITH MIGRATION ================ 292.028 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 -211.47 -58.3071 -116.792 -58.3071 -250.867 229.167 -116.792 229.167 -90.8621 GPRESSURE: 34000 -355.667 -182.819 -104.456 -139.193 -34.876 223.101 -194.591 67.1444 -129.912 PRESSAVG: 34000 -147.75 -53.6781 -9.99637 -53.6781 66.2614 50.622 -9.99637 50.622 24.8236 GPRESSAVG: 34000 -146.376 -55.1729 -7.92901 -53.2864 64.8643 51.0664 -10.5862 50.615 24.2228 TIMING: 34000 CPU: 292.287, 0.00857875/step Wall: 292.287, 0.00857875/step, 0.157277 hours remaining, 3760.648438 MB of memory in use. ENERGY: 34000 1860.2743 10367.0228 6934.0927 78.4820 -67682.3420 -768.4526 0.0000 0.0000 21906.5319 -27304.3910 309.5723 -49210.9229 -27119.9183 310.0049 -184.3998 -173.4851 311464.8444 -18.8885 -19.0962 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 346.517 -84.5273 161.272 -84.5273 -202.581 57.0308 161.272 57.0308 -53.5231 GPRESSURE: 34500 403.158 -179.739 28.5451 25.676 -311.755 155.906 61.3969 -22.279 75.7707 PRESSAVG: 34500 -66.8028 -5.4543 -39.6747 -5.4543 -69.7154 11.697 -39.6747 11.697 8.72744 GPRESSAVG: 34500 -66.9456 -6.13492 -40.1938 -4.90626 -70.6759 12.2381 -38.6169 9.55119 8.57561 TIMING: 34500 CPU: 296.5, 0.00842558/step Wall: 296.5, 0.00842558/step, 0.153299 hours remaining, 3760.648438 MB of memory in use. ENERGY: 34500 1884.6625 10412.0965 6976.9702 90.0599 -68150.3513 -424.4644 0.0000 0.0000 21817.2304 -27393.7962 308.3103 -49211.0266 -27210.5461 308.6943 30.1374 55.7246 311483.0395 -42.5969 -43.0153 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 84.1091 -115.258 -54.108 -115.258 -179.24 -28.1285 -54.108 -28.1285 12.0317 GPRESSURE: 35000 160.451 -46.8562 -50.9739 -95.9978 -65.7596 -54.1373 132.15 -46.8812 -144.462 PRESSAVG: 35000 14.0734 -30.6735 -65.8751 -30.6735 -60.5532 -8.57937 -65.8751 -8.57937 -3.49343 GPRESSAVG: 35000 13.9944 -32.2917 -65.9321 -30.4307 -59.9887 -7.0713 -64.8776 -10.4204 -4.80992 TIMING: 35000 CPU: 300.721, 0.00844222/step Wall: 300.721, 0.00844222/step, 0.152429 hours remaining, 3760.648438 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 1888.6464 10369.6441 6858.6416 78.7820 -67968.4197 -547.8760 0.0000 0.0000 21898.5702 -27422.0114 309.4598 -49320.5816 -27271.6443 309.7255 -27.6996 -16.5903 310805.4553 -16.6577 -16.9348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 305.233 LDB: ============== END OF LOAD BALANCING =============== 305.233 LDB: =============== DONE WITH MIGRATION ================ 305.234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 305.573 LDB: Largest compute 128 load 0.055776 is 18.6% of average load 0.299143 LDB: Average compute 0.010238 is 3.4% of average load 0.299143 LDB: TIME 305.576 LOAD: AVG 0.299143 MAX 0.325216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.65 MB LDB: TIME 305.578 LOAD: AVG 0.299143 MAX 0.325216 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.65 MB LDB: TIME 305.583 LOAD: AVG 0.299143 MAX 0.31552 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.65 MB LDB: ============== END OF LOAD BALANCING =============== 305.585 LDB: =============== DONE WITH MIGRATION ================ 305.588 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 -262.334 200.752 126.053 200.752 266.059 -390.582 126.053 -390.582 -36.1395 GPRESSURE: 35500 -292.441 225.372 20.2383 287.658 208.984 -341.939 393.075 -240.365 22.7589 PRESSAVG: 35500 -28.5511 -57.7464 -3.68707 -57.7464 8.28109 -21.3675 -3.68707 -21.3675 -7.07844 GPRESSAVG: 35500 -28.1061 -56.2671 -4.33067 -58.5741 9.13964 -22.8018 -0.678559 -21.3262 -7.01703 TIMING: 35500 CPU: 304.977, 0.00851133/step Wall: 304.977, 0.00851133/step, 0.152495 hours remaining, 3760.648438 MB of memory in use. ENERGY: 35500 1863.3790 10303.1512 6938.0086 75.5050 -67800.1494 -687.6555 0.0000 0.0000 21829.4498 -27478.3112 308.4830 -49307.7610 -27413.0997 309.8717 -10.8048 -20.2328 310592.6057 -9.1161 -8.6611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 -655.956 -91.2335 268.42 -91.2335 -245.048 -191.173 268.42 -191.173 205.339 GPRESSURE: 36000 -650.425 181.206 283.429 -27.4871 -127.258 -212.584 310.45 -394.049 165.83 PRESSAVG: 36000 -27.6207 -59.2839 2.08203 -59.2839 0.248617 -78.8828 2.08203 -78.8828 -12.9456 GPRESSAVG: 36000 -28.1843 -59.0402 0.147913 -58.3753 0.686163 -77.6912 3.21435 -79.2567 -13.0238 TIMING: 36000 CPU: 309.217, 0.00848047/step Wall: 309.217, 0.00848047/step, 0.150764 hours remaining, 3760.648438 MB of memory in use. ENERGY: 36000 1956.2465 10301.9259 6886.7529 76.1518 -67492.3233 -868.6913 0.0000 0.0000 21949.1774 -27190.7601 310.1749 -49139.9376 -27018.1988 310.2392 -231.8887 -203.9511 310785.2340 -13.4392 -13.5073 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 -48.326 -163.361 335.027 -163.361 -609.095 -77.8976 335.027 -77.8976 1196.74 GPRESSURE: 36500 -52.4432 -226.584 243.365 -235.692 -416.677 -91.0979 529.599 -156.552 1094.01 PRESSAVG: 36500 -72.3719 -11.6538 -31.1842 -11.6538 -3.82423 -30.7344 -31.1842 -30.7344 -1.91521 GPRESSAVG: 36500 -73.8552 -10.2835 -29.9758 -11.3985 -3.23574 -31.671 -28.8343 -28.9811 -1.97255 TIMING: 36500 CPU: 313.469, 0.00850312/step Wall: 313.469, 0.00850312/step, 0.149986 hours remaining, 3760.648438 MB of memory in use. ENERGY: 36500 1910.2341 10328.0278 6874.7522 92.5072 -67927.4007 -550.6055 0.0000 0.0000 21968.0960 -27304.3889 310.4423 -49272.4849 -27113.8973 309.7364 179.7731 208.2966 310402.4918 -26.0371 -26.3545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 318.814 LDB: ============== END OF LOAD BALANCING =============== 318.814 LDB: =============== DONE WITH MIGRATION ================ 318.816 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 319.152 LDB: Largest compute 128 load 0.061346 is 20.5% of average load 0.298853 LDB: Average compute 0.010239 is 3.4% of average load 0.298853 LDB: TIME 319.155 LOAD: AVG 0.298853 MAX 0.322597 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.65 MB LDB: TIME 319.157 LOAD: AVG 0.298853 MAX 0.322597 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.65 MB LDB: TIME 319.161 LOAD: AVG 0.298853 MAX 0.315321 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.65 MB LDB: ============== END OF LOAD BALANCING =============== 319.163 LDB: =============== DONE WITH MIGRATION ================ 319.165 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 -828.918 120.59 -2.54488 120.59 -541.931 -146.258 -2.54488 -146.258 -36.6613 GPRESSURE: 37000 -932.859 77.4559 -93.9067 -17.6263 -694.797 -144.754 -76.1307 81.7769 189.6 PRESSAVG: 37000 -91.3075 -55.8323 8.94699 -55.8323 -45.5169 26.5374 8.94699 26.5374 6.29324 GPRESSAVG: 37000 -92.5922 -58.3397 8.22398 -53.5651 -46.2211 27.9673 9.12941 26.4324 8.0453 TIMING: 37000 CPU: 317.713, 0.00848904/step Wall: 317.713, 0.00848904/step, 0.148558 hours remaining, 3760.648438 MB of memory in use. ENERGY: 37000 1905.0924 10226.1361 6900.0684 84.2470 -67706.8473 -796.6125 0.0000 0.0000 21791.1909 -27596.7249 307.9423 -49387.9158 -27466.4651 308.4770 -469.1699 -479.3518 310714.0216 -43.5104 -43.5893 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 -155.928 -22.1996 -142.707 -22.1996 -207.99 206.544 -142.707 206.544 -430.93 GPRESSURE: 37500 -52.009 60.524 -203.974 -46.2991 -225.715 168.593 -130.559 141.194 -421.678 PRESSAVG: 37500 -102.734 -28.6365 -82.7835 -28.6365 -143.745 31.8899 -82.7835 31.8899 -6.60138 GPRESSAVG: 37500 -103.353 -27.224 -84.773 -28.0893 -144.519 32.6827 -82.6378 32.7758 -5.51749 TIMING: 37500 CPU: 321.934, 0.00844096/step Wall: 321.934, 0.00844096/step, 0.146544 hours remaining, 3760.648438 MB of memory in use. ENERGY: 37500 1866.8663 10403.9100 6864.1075 83.1948 -67828.3635 -594.6338 0.0000 0.0000 21728.0244 -27476.8944 307.0497 -49204.9187 -27388.9608 308.3199 -264.9497 -233.1340 311005.4139 -84.3603 -84.4633 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 -501.064 -92.6156 -136.78 -92.6156 202.918 -185.723 -136.78 -185.723 402.158 GPRESSURE: 38000 -494.718 -80.01 -97.7483 -159.477 124.361 -219.053 -337.731 -365.685 473.527 PRESSAVG: 38000 -43.6273 -73.2241 -60.7538 -73.2241 -11.361 8.35773 -60.7538 8.35773 -3.64341 GPRESSAVG: 38000 -44.968 -72.3286 -59.6995 -71.2779 -9.08867 10.4074 -60.0154 6.99111 -4.02339 TIMING: 38000 CPU: 326.157, 0.00844635/step Wall: 326.157, 0.00844635/step, 0.145465 hours remaining, 3760.648438 MB of memory in use. ENERGY: 38000 1804.3050 10267.9604 6801.8402 93.0067 -67828.1467 -640.3123 0.0000 0.0000 22072.3244 -27429.0222 311.9152 -49501.3466 -27142.2967 307.7832 34.6704 34.3901 311156.9473 -19.5439 -19.3600 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 43.6358 -251.505 -135.533 -251.505 66.3984 96.2119 -135.533 96.2119 344.572 GPRESSURE: 38500 103.929 -399.682 -92.2059 -127.27 160.063 64.1309 -203.783 36.578 193.493 PRESSAVG: 38500 -123.143 -39.2338 -1.90118 -39.2338 -91.1922 -14.174 -1.90118 -14.174 -16.3672 GPRESSAVG: 38500 -123.412 -39.5849 -3.17321 -37.4259 -90.8184 -14.1728 -1.56655 -13.249 -15.2331 TIMING: 38500 CPU: 330.405, 0.00849591/step Wall: 330.405, 0.00849591/step, 0.145138 hours remaining, 3760.648438 MB of memory in use. ENERGY: 38500 1851.3455 10384.8532 6923.4174 84.1179 -67700.8045 -731.4623 0.0000 0.0000 21946.1176 -27242.4152 310.1317 -49188.5328 -27103.6435 309.4893 151.5355 152.4953 309953.6124 -76.9009 -76.4877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 332.385 LDB: ============== END OF LOAD BALANCING =============== 332.386 LDB: =============== DONE WITH MIGRATION ================ 332.387 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 332.726 LDB: Largest compute 128 load 0.068920 is 23.0% of average load 0.299159 LDB: Average compute 0.010262 is 3.4% of average load 0.299159 LDB: TIME 332.73 LOAD: AVG 0.299159 MAX 0.323456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.65 MB LDB: TIME 332.732 LOAD: AVG 0.299159 MAX 0.323456 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.65 MB LDB: TIME 332.736 LOAD: AVG 0.299159 MAX 0.315503 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.65 MB LDB: ============== END OF LOAD BALANCING =============== 332.739 LDB: =============== DONE WITH MIGRATION ================ 332.741 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 264.628 284.028 47.5902 284.028 -740.206 140.216 47.5902 140.216 112.018 GPRESSURE: 39000 170.235 169.955 27.9121 472.805 -562.339 193.492 -95.9979 64.299 130.393 PRESSAVG: 39000 -27.4495 -0.477496 -51.1273 -0.477496 -29.3634 13.6731 -51.1273 13.6731 1.30507 GPRESSAVG: 39000 -24.3775 -0.819116 -51.1695 1.1507 -30.0737 13.9671 -50.0956 15.4276 -0.241835 TIMING: 39000 CPU: 334.645, 0.00848078/step Wall: 334.645, 0.00848079/step, 0.143702 hours remaining, 3760.648438 MB of memory in use. ENERGY: 39000 1856.7689 10284.7220 6841.8449 89.2434 -67869.4462 -723.7633 0.0000 0.0000 21949.3617 -27571.2686 310.1775 -49520.6304 -27398.4170 308.8833 -121.1866 -87.2370 309488.3086 -18.5026 -18.2310 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 139.882 -152.991 -36.4458 -152.991 -321.624 12.4975 -36.4458 12.4975 217.759 GPRESSURE: 39500 159.869 -114.675 -0.215117 -152.148 -189.635 -73.4123 -135.097 -57.1121 159.058 PRESSAVG: 39500 1.49655 -12.8923 13.1676 -12.8923 18.9111 40.2787 13.1676 40.2787 18.3354 GPRESSAVG: 39500 0.731662 -15.2909 12.6267 -9.43525 20.0544 37.8811 11.1425 39.9721 19.9332 TIMING: 39500 CPU: 338.9, 0.00850907/step Wall: 338.9, 0.00850907/step, 0.143 hours remaining, 3760.648438 MB of memory in use. ENERGY: 39500 1943.0368 10313.0129 6884.7390 85.5851 -67691.4915 -732.6036 0.0000 0.0000 22068.3184 -27129.4029 311.8586 -49197.7213 -26913.2371 309.4482 12.0058 43.0973 310203.1386 12.9143 13.5731 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 -425.846 -141.117 -353.606 -141.117 26.4343 -9.95742 -353.606 -9.95742 -388.426 GPRESSURE: 40000 -273.858 -103.25 -350.948 -50.4511 -52.3106 -90.0727 -285.768 42.0212 -443.699 PRESSAVG: 40000 -84.3932 1.00236 5.27425 1.00236 19.3675 -9.30077 5.27425 -9.30077 23.0395 GPRESSAVG: 40000 -84.7118 1.24678 4.33538 -1.19345 19.832 -7.87082 4.04506 -9.16831 22.2387 TIMING: 40000 CPU: 343.163, 0.0085271/step Wall: 343.163, 0.00852711/step, 0.142118 hours remaining, 3760.648438 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 1917.0011 10408.9112 6918.4795 91.5943 -67580.8196 -775.8385 0.0000 0.0000 21987.4802 -27033.1919 310.7162 -49020.6721 -26817.8859 311.1386 -262.6126 -256.6223 310715.8499 -13.9954 -14.2137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 345.998 LDB: ============== END OF LOAD BALANCING =============== 345.999 LDB: =============== DONE WITH MIGRATION ================ 346 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 346.339 LDB: Largest compute 128 load 0.070434 is 23.6% of average load 0.298688 LDB: Average compute 0.010240 is 3.4% of average load 0.298688 LDB: TIME 346.342 LOAD: AVG 0.298688 MAX 0.327672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.65 MB LDB: TIME 346.345 LOAD: AVG 0.298688 MAX 0.327672 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.65 MB LDB: TIME 346.348 LOAD: AVG 0.298688 MAX 0.314849 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.65 MB LDB: ============== END OF LOAD BALANCING =============== 346.35 LDB: =============== DONE WITH MIGRATION ================ 346.352 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 -448.314 40.8081 133.344 40.8081 -63.4449 -161.357 133.344 -161.357 -381.956 GPRESSURE: 40500 -472.774 78.0468 234.321 -67.4478 10.2214 -139.583 17.5666 -275.991 -365.734 PRESSAVG: 40500 69.4122 21.219 26.531 21.219 -4.8125 -4.48971 26.531 -4.48971 -14.1485 GPRESSAVG: 40500 69.7799 24.2421 25.8798 21.5145 -6.43146 -4.01034 25.4381 -5.52965 -14.4418 TIMING: 40500 CPU: 347.418, 0.00850893/step Wall: 347.418, 0.00850893/step, 0.140634 hours remaining, 3760.648438 MB of memory in use. ENERGY: 40500 1831.5963 10391.3803 6870.8531 72.8642 -67794.2175 -647.5687 0.0000 0.0000 21923.1036 -27351.9888 309.8064 -49275.0924 -27265.1733 310.9136 -297.9049 -276.0955 312118.8255 16.8171 16.3022 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 -208.451 12.6742 211.373 12.6742 5.71342 -201.696 211.373 -201.696 -472.961 GPRESSURE: 41000 -133.006 -195.189 274.987 40.1419 44.1228 -103.027 181.461 -144.3 -554.684 PRESSAVG: 41000 89.3112 -41.1098 -23.7753 -41.1098 -12.4197 -28.0783 -23.7753 -28.0783 9.33718 GPRESSAVG: 41000 88.6636 -40.8212 -25.6192 -39.745 -11.1787 -28.484 -25.7235 -25.6829 8.93281 TIMING: 41000 CPU: 351.669, 0.00850186/step Wall: 351.669, 0.00850186/step, 0.139336 hours remaining, 3766.648438 MB of memory in use. ENERGY: 41000 1878.6024 10298.3637 6928.6940 75.3818 -67956.9568 -583.4122 0.0000 0.0000 21971.0917 -27388.2355 310.4846 -49359.3272 -27186.2392 309.3909 -225.2329 -214.5223 310260.3464 28.7429 28.8059 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 -187.94 183.571 52.2474 183.571 -200.628 80.275 52.2474 80.275 324.847 GPRESSURE: 41500 -89.4155 -76.2447 91.9488 71.2317 -74.2819 48.467 33.3776 74.2837 197.466 PRESSAVG: 41500 -59.4697 35.7536 -19.8545 35.7536 31.5628 39.692 -19.8545 39.692 15.2571 GPRESSAVG: 41500 -60.1915 39.2553 -21.2354 36.3629 32.2668 40.3154 -20.6966 37.7429 15.1304 TIMING: 41500 CPU: 355.916, 0.00849443/step Wall: 355.916, 0.00849443/step, 0.138034 hours remaining, 3766.648438 MB of memory in use. ENERGY: 41500 1912.0348 10451.1555 6873.2035 71.5062 -68182.9863 -421.2800 0.0000 0.0000 22057.5386 -27238.8278 311.7062 -49296.3663 -27015.9304 309.4404 -21.2401 11.2560 311425.6283 -4.2166 -4.2647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 359.587 LDB: ============== END OF LOAD BALANCING =============== 359.587 LDB: =============== DONE WITH MIGRATION ================ 359.588 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 359.926 LDB: Largest compute 128 load 0.065276 is 21.9% of average load 0.298535 LDB: Average compute 0.010232 is 3.4% of average load 0.298535 LDB: TIME 359.929 LOAD: AVG 0.298535 MAX 0.327386 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.65 MB LDB: TIME 359.932 LOAD: AVG 0.298535 MAX 0.327386 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3766.65 MB LDB: TIME 359.935 LOAD: AVG 0.298535 MAX 0.314915 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3766.65 MB LDB: ============== END OF LOAD BALANCING =============== 359.938 LDB: =============== DONE WITH MIGRATION ================ 359.94 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 -198.5 -12.6679 327.519 -12.6679 -105.992 -115.307 327.519 -115.307 323.729 GPRESSURE: 42000 -123.516 -36.5713 193.586 20.9856 -172.458 -341.973 220.346 51.0163 382.234 PRESSAVG: 42000 -5.50334 -32.7058 73.189 -32.7058 33.3795 -17.7156 73.189 -17.7156 -18.7101 GPRESSAVG: 42000 -4.78686 -32.9907 71.1663 -30.9776 30.4403 -17.9042 72.3501 -16.6804 -17.1442 TIMING: 42000 CPU: 360.173, 0.008513/step Wall: 360.173, 0.008513/step, 0.137154 hours remaining, 3766.648438 MB of memory in use. ENERGY: 42000 1805.0201 10397.1081 6921.2481 77.3101 -68131.9030 -429.8425 0.0000 0.0000 21906.2377 -27454.8212 309.5681 -49361.0590 -27223.7162 309.1367 6.4122 28.7533 310576.2514 3.0553 2.8364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -21.6437 389.333 -169.614 389.333 -251.476 -43.2505 -169.614 -43.2505 380.102 GPRESSURE: 42500 -35.8287 382.062 -198.421 298.59 -311.061 -167.052 -97.1642 -121.49 401.992 PRESSAVG: 42500 -48.5431 -14.5955 -8.31849 -14.5955 13.4982 -45.5986 -8.31849 -45.5986 -16.1348 GPRESSAVG: 42500 -46.0364 -14.8743 -6.24004 -16.7232 11.8046 -44.9155 -6.57743 -45.0733 -15.5754 TIMING: 42500 CPU: 364.404, 0.00846284/step Wall: 364.404, 0.00846284/step, 0.13517 hours remaining, 3766.648438 MB of memory in use. ENERGY: 42500 1805.3357 10347.2834 6822.6023 75.4447 -67892.8607 -747.3918 0.0000 0.0000 22033.8273 -27555.7592 311.3711 -49589.5864 -27392.3167 309.6003 35.6608 18.3676 310460.7377 -17.0599 -16.6024 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 50.7109 81.3277 306.163 81.3277 169.067 -156.755 306.163 -156.755 -313.816 GPRESSURE: 43000 332.776 -55.745 231.228 -72.3358 -73.2538 -257.572 204.19 -140.994 -303.311 PRESSAVG: 43000 -14.2992 -15.9772 18.7572 -15.9772 27.1709 32.4231 18.7572 32.4231 -1.06883 GPRESSAVG: 43000 -14.6673 -15.8663 17.8624 -13.3597 28.3036 32.4249 17.8234 32.7652 -0.0109703 TIMING: 43000 CPU: 368.66, 0.00851226/step Wall: 368.66, 0.00851227/step, 0.134778 hours remaining, 3766.648438 MB of memory in use. ENERGY: 43000 1913.2072 10321.4815 6908.3878 75.5419 -67715.9741 -603.7134 0.0000 0.0000 21989.3232 -27111.7459 310.7422 -49101.0691 -26993.9753 309.7866 -31.3462 -14.5962 309805.0572 3.9343 4.5418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 373.176 LDB: ============== END OF LOAD BALANCING =============== 373.176 LDB: =============== DONE WITH MIGRATION ================ 373.177 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 373.517 LDB: Largest compute 128 load 0.064961 is 21.7% of average load 0.299341 LDB: Average compute 0.010261 is 3.4% of average load 0.299341 LDB: TIME 373.52 LOAD: AVG 0.299341 MAX 0.324897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.65 MB LDB: TIME 373.522 LOAD: AVG 0.299341 MAX 0.324897 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3766.65 MB LDB: TIME 373.526 LOAD: AVG 0.299341 MAX 0.315545 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3766.65 MB LDB: ============== END OF LOAD BALANCING =============== 373.529 LDB: =============== DONE WITH MIGRATION ================ 373.53 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 450.423 -482.514 105.953 -482.514 -48.7673 -89.587 105.953 -89.587 351.846 GPRESSURE: 43500 411.937 -544.135 74.9214 -264.368 0.212211 -10.2097 347.816 -170.821 372.535 PRESSAVG: 43500 25.1828 -50.533 13.0758 -50.533 57.2196 24.3064 13.0758 24.3064 -18.0129 GPRESSAVG: 43500 26.821 -52.4286 14.3749 -48.3325 58.0199 24.8319 15.7057 22.6824 -17.5465 TIMING: 43500 CPU: 372.961, 0.00860117/step Wall: 372.961, 0.00860117/step, 0.134991 hours remaining, 3766.648438 MB of memory in use. ENERGY: 43500 1848.1720 10400.2178 6980.9368 86.8568 -67851.3250 -649.1128 0.0000 0.0000 21905.4736 -27278.7808 309.5573 -49184.2545 -27111.6340 310.3799 251.1672 261.5616 310337.6163 21.4632 22.4315 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 472.019 21.9374 -163.03 21.9374 342.928 -582.289 -163.03 -582.289 439.722 GPRESSURE: 44000 463.252 -16.1779 -318.402 89.0953 420.582 -523.53 11.1219 -571.673 395.621 PRESSAVG: 44000 177.94 -42.8628 90.4047 -42.8628 102.655 -22.7531 90.4047 -22.7531 21.742 GPRESSAVG: 44000 177.471 -43.1715 89.8968 -42.804 102.277 -21.871 92.3162 -22.0228 21.601 TIMING: 44000 CPU: 377.188, 0.00845523/step Wall: 377.188, 0.00845523/step, 0.131526 hours remaining, 3766.648438 MB of memory in use. ENERGY: 44000 1871.0520 10307.1177 6875.1644 73.8561 -67683.4590 -590.8674 0.0000 0.0000 22027.0953 -27120.0408 311.2760 -49147.1361 -26902.6574 310.1304 418.2230 426.4849 309971.8253 100.7791 100.4495 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 49.8225 210.006 -296.399 210.006 -80.7237 391.181 -296.399 391.181 -910.842 GPRESSURE: 44500 117.174 119.463 -354.682 142.939 -134.122 397.92 46.596 402.044 -910.864 PRESSAVG: 44500 73.6603 34.3305 36.2815 34.3305 43.5918 45.5882 36.2815 45.5882 4.67002 GPRESSAVG: 44500 75.1064 34.2195 36.5055 34.1879 44.3921 44.7499 35.7895 46.6308 3.86474 TIMING: 44500 CPU: 381.417, 0.00845784/step Wall: 381.417, 0.00845784/step, 0.130392 hours remaining, 3766.648438 MB of memory in use. ENERGY: 44500 1897.4889 10353.4974 6917.2251 76.2873 -67570.6599 -756.9536 0.0000 0.0000 21745.4378 -27337.6771 307.2958 -49083.1149 -27292.1597 310.2845 -313.9144 -309.2706 310433.7385 40.6407 41.1211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 386.758 LDB: ============== END OF LOAD BALANCING =============== 386.758 LDB: =============== DONE WITH MIGRATION ================ 386.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 387.097 LDB: Largest compute 128 load 0.061715 is 20.6% of average load 0.299245 LDB: Average compute 0.010241 is 3.4% of average load 0.299245 LDB: TIME 387.1 LOAD: AVG 0.299245 MAX 0.320955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.65 MB LDB: TIME 387.102 LOAD: AVG 0.299245 MAX 0.320955 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3766.65 MB LDB: TIME 387.106 LOAD: AVG 0.299245 MAX 0.315642 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3766.65 MB LDB: ============== END OF LOAD BALANCING =============== 387.109 LDB: =============== DONE WITH MIGRATION ================ 387.11 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 -244.789 -21.4913 -238.375 -21.4913 44.9758 -9.58239 -238.375 -9.58239 -242.111 GPRESSURE: 45000 -89.6256 -170.524 -219.232 -84.3712 -120.563 -54.1925 -374.032 -121.11 -265.988 PRESSAVG: 45000 37.9042 18.7547 19.8466 18.7547 -7.9271 54.8704 19.8466 54.8704 1.44283 GPRESSAVG: 45000 38.585 19.6909 19.8792 17.7313 -8.6306 54.2021 19.2312 55.255 -1.23209 TIMING: 45000 CPU: 385.655, 0.00847591/step Wall: 385.655, 0.00847591/step, 0.129493 hours remaining, 3766.648438 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 1843.4169 10465.1825 6865.9423 80.5637 -67710.2806 -677.3461 0.0000 0.0000 22041.5705 -27090.9509 311.4806 -49132.5214 -26859.5536 310.5589 -147.3080 -158.7253 310873.3408 10.4733 9.5741 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 70.0002 67.6669 320.992 67.6669 505.641 -127.996 320.992 -127.996 98.512 GPRESSURE: 45500 172.494 248.75 293.199 -60.4484 423.224 56.0966 307.044 -47.4018 147.132 PRESSAVG: 45500 25.2224 -18.1222 -55.1975 -18.1222 77.4086 -3.46433 -55.1975 -3.46433 22.3001 GPRESSAVG: 45500 27.6038 -19.2118 -55.9515 -18.1278 76.6072 -1.75041 -56.487 -5.12173 22.9522 TIMING: 45500 CPU: 389.922, 0.00853355/step Wall: 389.922, 0.00853355/step, 0.129188 hours remaining, 3766.648438 MB of memory in use. ENERGY: 45500 1869.9806 10335.9483 6957.7025 78.1176 -67960.6943 -524.2251 0.0000 0.0000 22111.4481 -27131.7222 312.4680 -49243.1704 -26913.1941 310.6465 224.7179 247.6168 310609.6933 41.6437 42.3877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 461.444 -111.44 -127.539 -111.44 -578.281 64.1482 -127.539 64.1482 156.89 GPRESSURE: 46000 330.91 137.563 -85.6365 -135.154 -496.313 148.482 -230.362 -20.2321 293.624 PRESSAVG: 46000 72.1036 -56.9433 5.75511 -56.9433 7.32605 -38.4076 5.75511 -38.4076 8.74073 GPRESSAVG: 46000 68.9692 -58.6855 6.2043 -55.7411 8.20479 -39.2604 6.3341 -39.1632 8.79429 TIMING: 46000 CPU: 394.439, 0.00903439/step Wall: 394.439, 0.00903439/step, 0.135516 hours remaining, 3772.648438 MB of memory in use. ENERGY: 46000 1871.8748 10290.3748 6954.3600 72.1882 -67769.2575 -509.1405 0.0000 0.0000 22079.7687 -27009.8314 312.0204 -49089.6001 -26909.5616 311.0484 13.3511 42.7402 310371.7349 29.3901 28.6561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -127.006 -172.715 198.203 -172.715 142.891 322.998 198.203 322.998 -553.689 GPRESSURE: 46500 -199.005 -161.645 82.7013 -55.4587 198.673 212.924 96.6616 524.049 -461.272 PRESSAVG: 46500 90.393 -32.2251 42.4519 -32.2251 33.4383 -35.2858 42.4519 -35.2858 9.31009 GPRESSAVG: 46500 89.96 -32.6321 43.503 -32.6933 34.1467 -33.9972 41.8522 -33.2734 9.58096 TIMING: 46500 CPU: 399.226, 0.00957334/step Wall: 399.226, 0.00957334/step, 0.14227 hours remaining, 3778.648438 MB of memory in use. ENERGY: 46500 1887.4082 10411.5810 6942.2421 78.8911 -67567.3173 -735.6301 0.0000 0.0000 21894.5728 -27088.2523 309.4033 -48982.8251 -26994.7442 311.6398 -179.2679 -153.8679 310607.7346 44.3805 44.5626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 401.206 LDB: ============== END OF LOAD BALANCING =============== 401.206 LDB: =============== DONE WITH MIGRATION ================ 401.207 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 401.546 LDB: Largest compute 128 load 0.066209 is 22.1% of average load 0.299934 LDB: Average compute 0.010274 is 3.4% of average load 0.299934 LDB: TIME 401.549 LOAD: AVG 0.299934 MAX 0.324023 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 401.552 LOAD: AVG 0.299934 MAX 0.324023 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 401.553 LOAD: AVG 0.299934 MAX 0.316151 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 401.556 LDB: =============== DONE WITH MIGRATION ================ 401.558 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 -538.169 67.2796 -227.411 67.2796 -381.198 -205.274 -227.411 -205.274 -565.722 GPRESSURE: 47000 -551.925 136.915 -9.81517 62.109 -484.444 -200.042 -212.378 -504.037 -478.828 PRESSAVG: 47000 34.3377 -10.6312 53.9238 -10.6312 -43.6573 -20.0854 53.9238 -20.0854 -9.08258 GPRESSAVG: 47000 35.0542 -10.1106 52.6901 -13.2648 -44.9344 -21.9832 51.8363 -17.9079 -8.60317 TIMING: 47000 CPU: 403.468, 0.008485/step Wall: 403.468, 0.008485/step, 0.124918 hours remaining, 3778.648438 MB of memory in use. ENERGY: 47000 1862.1695 10379.2717 6949.2941 76.7239 -67768.9235 -700.5313 0.0000 0.0000 22123.2124 -27078.7833 312.6343 -49201.9957 -26857.8520 310.8677 -495.0296 -505.0657 311106.9799 -6.1341 -6.1611 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 290.446 -357.83 -68.8999 -357.83 129.248 440.902 -68.8999 440.902 146.378 GPRESSURE: 47500 150.6 -198.828 -145.007 -277.95 189.902 374.547 1.76155 283.774 266.056 PRESSAVG: 47500 10.3384 -9.85489 25.51 -9.85489 -82.8206 20.0708 25.51 20.0708 0.0609452 GPRESSAVG: 47500 10.4152 -8.62813 24.7808 -8.79127 -83.2948 18.9133 24.0373 20.6347 0.562129 TIMING: 47500 CPU: 407.755, 0.0085728/step Wall: 407.755, 0.0085728/step, 0.12502 hours remaining, 3778.648438 MB of memory in use. ENERGY: 47500 1848.2934 10377.9565 6918.0287 87.6107 -67796.6142 -502.2086 0.0000 0.0000 22114.5471 -26952.3864 312.5118 -49066.9335 -26651.0053 309.3164 188.6905 202.1861 312299.3141 -24.1404 -24.1058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 -528.993 80.4729 488.249 80.4729 149.171 174.93 488.249 174.93 -139.51 GPRESSURE: 48000 -275.912 -58.4995 375.627 -27.3825 32.1378 194.827 460.38 123.794 -203.5 PRESSAVG: 48000 30.1041 -26.6472 91.9425 -26.6472 -23.6971 -46.9738 91.9425 -46.9738 1.0501 GPRESSAVG: 48000 30.9253 -26.8363 92.699 -27.5038 -24.5552 -45.4953 91.9602 -47.8512 1.50942 TIMING: 48000 CPU: 412.016, 0.00852306/step Wall: 412.016, 0.00852306/step, 0.123111 hours remaining, 3778.648438 MB of memory in use. ENERGY: 48000 1826.3512 10386.3782 6918.4868 75.2577 -67354.6644 -899.7116 0.0000 0.0000 22008.9335 -27038.9687 311.0194 -49047.9022 -26887.5986 310.8128 -173.1108 -149.0915 311134.5952 2.4857 2.6265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 414.841 LDB: ============== END OF LOAD BALANCING =============== 414.841 LDB: =============== DONE WITH MIGRATION ================ 414.842 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 415.178 LDB: Largest compute 128 load 0.065944 is 22.1% of average load 0.298178 LDB: Average compute 0.010244 is 3.4% of average load 0.298178 LDB: TIME 415.181 LOAD: AVG 0.298178 MAX 0.327126 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 415.184 LOAD: AVG 0.298178 MAX 0.327126 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 415.185 LOAD: AVG 0.298178 MAX 0.314488 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 415.188 LDB: =============== DONE WITH MIGRATION ================ 415.19 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 314.19 -141.87 -173.246 -141.87 -572.548 301.324 -173.246 301.324 25.0135 GPRESSURE: 48500 116.494 -105.467 -255.042 -193.632 -350.599 301.77 -284.96 394.007 21.9495 PRESSAVG: 48500 69.1516 6.01714 70.5269 6.01714 -9.07597 -32.8284 70.5269 -32.8284 -22.5125 GPRESSAVG: 48500 69.8304 7.16786 70.1376 6.57698 -7.05685 -32.7289 70.3169 -32.1963 -23.6819 TIMING: 48500 CPU: 416.263, 0.00849397/step Wall: 416.263, 0.00849397/step, 0.121511 hours remaining, 3778.648438 MB of memory in use. ENERGY: 48500 1904.7994 10411.9866 6897.6199 75.5288 -67870.9197 -635.9572 0.0000 0.0000 21950.9089 -27266.0333 310.1994 -49216.9422 -27223.4530 310.4371 -77.7816 -70.7186 311084.3073 12.5210 13.0305 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 -123.12 -45.7127 -45.302 -45.7127 -91.9146 -414.856 -45.302 -414.856 -1042.01 GPRESSURE: 49000 -4.28475 -18.8631 -25.8256 -189.461 -267.127 -455.568 -176.314 -180.137 -992.188 PRESSAVG: 49000 -47.954 15.7844 -45.2076 15.7844 38.9579 -2.30914 -45.2076 -2.30914 -3.62956 GPRESSAVG: 49000 -47.4311 14.4547 -43.5417 14.1986 38.5109 -4.31819 -46.5926 -3.4331 -5.84008 TIMING: 49000 CPU: 420.522, 0.00851769/step Wall: 420.522, 0.00851769/step, 0.120667 hours remaining, 3778.648438 MB of memory in use. ENERGY: 49000 1817.7552 10311.5926 6879.0703 78.1199 -67610.8850 -732.1817 0.0000 0.0000 21758.9601 -27497.5686 307.4869 -49256.5288 -27354.3496 309.2606 -419.0163 -421.2000 311461.8603 -4.2086 -4.9201 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 -23.1558 186.769 8.11237 186.769 -345.767 -17.8956 8.11237 -17.8956 90.7733 GPRESSURE: 49500 -63.8713 191.735 -126.706 173.241 -150.402 31.3231 -10.5628 -64.4648 73.7023 PRESSAVG: 49500 44.3896 57.3501 3.21137 57.3501 33.3759 -29.2933 3.21137 -29.2933 -2.49852 GPRESSAVG: 49500 46.184 57.4353 2.95343 56.7446 32.984 -31.5371 3.6856 -30.5585 -2.63213 TIMING: 49500 CPU: 424.782, 0.0085196/step Wall: 424.782, 0.0085196/step, 0.119511 hours remaining, 3778.648438 MB of memory in use. ENERGY: 49500 1879.9379 10173.8394 6880.8436 81.6309 -68026.1054 -363.6374 0.0000 0.0000 22145.3979 -27228.0930 312.9478 -49373.4909 -26946.3187 308.9545 -92.7165 -46.8570 310952.6304 25.0890 25.5120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 428.457 LDB: ============== END OF LOAD BALANCING =============== 428.457 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 428.459 LDB: ============= START OF LOAD BALANCING ============== 428.802 LDB: Largest compute 128 load 0.065316 is 21.7% of average load 0.300369 LDB: Average compute 0.010292 is 3.4% of average load 0.300369 LDB: TIME 428.805 LOAD: AVG 0.300369 MAX 0.326185 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 428.808 LOAD: AVG 0.300369 MAX 0.326185 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 428.812 LOAD: AVG 0.300369 MAX 0.316885 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 428.814 LDB: =============== DONE WITH MIGRATION ================ 428.816 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 -46.7926 -257.619 -26.948 -257.619 278.162 -260.817 -26.948 -260.817 -216.944 GPRESSURE: 50000 40.1627 -229.105 104.285 -199.53 330.044 -121.781 34.6197 -35.926 -309.274 PRESSAVG: 50000 22.5882 44.817 30.5502 44.817 59.6752 -66.37 30.5502 -66.37 7.72217 GPRESSAVG: 50000 19.7983 47.7347 31.7182 44.0064 63.1811 -65.1748 30.5779 -64.4013 8.9705 TIMING: 50000 CPU: 429.061, 0.00855811/step Wall: 429.061, 0.00855811/step, 0.118863 hours remaining, 3778.648438 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 1907.0766 10302.8402 6891.9832 76.8788 -67706.0503 -659.9176 0.0000 0.0000 21869.3082 -27317.8808 309.0462 -49187.1890 -27150.8206 310.1972 4.8084 20.3110 311441.3504 29.9952 30.6500 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 418.279 106.782 141.469 106.782 121.563 42.1295 141.469 42.1295 61.4875 GPRESSURE: 50500 357.01 -133.668 223.268 -11.371 150.809 -119.949 82.0532 -47.8097 94.8262 PRESSAVG: 50500 -78.7851 26.91 -22.97 26.91 -67.0714 -49.7011 -22.97 -49.7011 7.4789 GPRESSAVG: 50500 -78.1445 26.0959 -21.8178 26.7657 -67.1926 -49.8633 -23.605 -50.467 7.80988 TIMING: 50500 CPU: 433.334, 0.00854563/step Wall: 433.334, 0.00854563/step, 0.117502 hours remaining, 3778.648438 MB of memory in use. ENERGY: 50500 1854.7243 10402.6800 6920.0631 82.9797 -67833.7074 -727.6053 0.0000 0.0000 21974.6973 -27326.1683 310.5355 -49300.8656 -27235.5843 309.7613 200.4430 200.8819 311247.0281 -46.1258 -45.8424 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 -557.304 311.039 -141.006 311.039 -267.308 -50.1662 -141.006 -50.1662 -165.267 GPRESSURE: 51000 -468.154 361.21 -294.285 263.651 -237.033 31.3587 -40.3734 -139.688 -278.404 PRESSAVG: 51000 -91.1043 -27.1112 74.5917 -27.1112 -162.911 -31.0618 74.5917 -31.0618 -0.456012 GPRESSAVG: 51000 -89.6021 -25.609 73.7101 -28.4271 -160.612 -30.5154 75.9084 -31.7788 -1.35393 TIMING: 51000 CPU: 437.565, 0.00846234/step Wall: 437.565, 0.00846234/step, 0.115182 hours remaining, 3778.648438 MB of memory in use. ENERGY: 51000 1866.1392 10309.2100 6866.5219 72.6318 -67460.5195 -811.1994 0.0000 0.0000 22011.6393 -27145.5766 311.0576 -49157.2159 -26914.7887 309.5413 -329.9596 -327.8637 312004.0330 -84.8238 -83.8560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 442.069 LDB: ============== END OF LOAD BALANCING =============== 442.069 LDB: =============== DONE WITH MIGRATION ================ 442.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 442.406 LDB: Largest compute 128 load 0.065161 is 21.8% of average load 0.298740 LDB: Average compute 0.010258 is 3.4% of average load 0.298740 LDB: TIME 442.409 LOAD: AVG 0.29874 MAX 0.332018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 442.412 LOAD: AVG 0.29874 MAX 0.332018 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 442.416 LOAD: AVG 0.29874 MAX 0.314379 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 442.418 LDB: =============== DONE WITH MIGRATION ================ 442.42 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 321.726 148.145 6.97994 148.145 -176.705 235.885 6.97994 235.885 -588.277 GPRESSURE: 51500 257.276 173.086 44.1467 -8.42674 -116.462 348.881 54.7751 151.929 -487.343 PRESSAVG: 51500 42.3149 -43.7915 62.138 -43.7915 28.3219 35.9548 62.138 35.9548 -8.68787 GPRESSAVG: 51500 41.7733 -42.294 60.0807 -46.508 27.9702 36.214 62.892 36.7407 -9.19231 TIMING: 51500 CPU: 441.81, 0.00849027/step Wall: 441.81, 0.00849027/step, 0.114383 hours remaining, 3778.648438 MB of memory in use. ENERGY: 51500 1815.3921 10432.5495 6931.9519 80.7579 -67602.6717 -722.6037 0.0000 0.0000 21869.7961 -27194.8278 309.0531 -49064.6238 -27061.1138 310.1920 -147.7521 -115.5096 311414.1285 20.6496 20.1837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 -417.557 -419.705 208.81 -419.705 -168.151 262.897 208.81 262.897 -203.13 GPRESSURE: 52000 -397.467 -369.741 422.915 -274.435 -46.6272 368.617 175.418 146.494 -321.183 PRESSAVG: 52000 100.945 -9.2325 82.7247 -9.2325 27.7325 34.7775 82.7247 34.7775 -4.14769 GPRESSAVG: 52000 100.645 -8.36001 82.0803 -8.03199 30.1542 36.0344 81.1379 35.1219 -4.82569 TIMING: 52000 CPU: 446.034, 0.00844694/step Wall: 446.034, 0.00844694/step, 0.112626 hours remaining, 3778.648438 MB of memory in use. ENERGY: 52000 1911.0437 10417.1819 6907.6027 89.3590 -67587.9765 -794.5240 0.0000 0.0000 22107.3036 -26950.0095 312.4095 -49057.3132 -26730.3498 311.2693 -262.9461 -255.0925 310042.8800 41.5101 41.9912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 739.189 70.5085 415.119 70.5085 320.351 -47.2792 415.119 -47.2792 -220.306 GPRESSURE: 52500 832.893 21.2306 486.921 174.991 299.546 -157.582 34.7531 -12.292 -200.681 PRESSAVG: 52500 106.617 80.4652 47.2508 80.4652 85.8166 33.6554 47.2508 33.6554 -3.31924 GPRESSAVG: 52500 108.254 80.8609 45.7811 80.4838 84.4543 32.8363 48.1106 32.1671 -4.12297 TIMING: 52500 CPU: 450.27, 0.00847306/step Wall: 450.27, 0.00847306/step, 0.111797 hours remaining, 3778.648438 MB of memory in use. ENERGY: 52500 1919.0458 10374.0890 6863.1165 86.6129 -67728.6696 -596.7890 0.0000 0.0000 22115.5856 -26967.0088 312.5265 -49082.5944 -26720.1325 310.8327 279.7448 310.5860 310303.0707 63.0382 62.8618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 455.623 LDB: ============== END OF LOAD BALANCING =============== 455.623 LDB: =============== DONE WITH MIGRATION ================ 455.624 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 455.962 LDB: Largest compute 128 load 0.066860 is 22.3% of average load 0.299478 LDB: Average compute 0.010263 is 3.4% of average load 0.299478 LDB: TIME 455.965 LOAD: AVG 0.299478 MAX 0.325544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 455.968 LOAD: AVG 0.299478 MAX 0.325544 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 455.969 LOAD: AVG 0.299478 MAX 0.315936 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 455.972 LDB: =============== DONE WITH MIGRATION ================ 455.974 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 -143.255 282.952 -260.22 282.952 176.111 -403.443 -260.22 -403.443 522.114 GPRESSURE: 53000 -182.778 199.366 -141.469 486.239 249.051 -596.68 -229.323 -74.7626 584.623 PRESSAVG: 53000 157.72 39.5991 9.36056 39.5991 168.226 19.3894 9.36056 19.3894 -11.5228 GPRESSAVG: 53000 156.873 42.2399 9.1865 39.0958 167.211 18.8316 7.58267 19.3168 -12.2115 TIMING: 53000 CPU: 454.521, 0.00850167/step Wall: 454.521, 0.00850167/step, 0.110994 hours remaining, 3778.648438 MB of memory in use. ENERGY: 53000 1914.2507 10388.8395 6848.6486 83.3163 -67776.4823 -450.3650 0.0000 0.0000 21922.4248 -27069.3673 309.7969 -48991.7922 -26900.1972 312.5632 184.9902 216.9651 311218.8591 104.8079 103.9576 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 237.979 -8.44443 -101.976 -8.44443 264.138 148.129 -101.976 148.129 56.9859 GPRESSURE: 53500 253.167 -14.5929 -30.1259 -11.6412 309.361 143.084 -22.05 -115.24 108.601 PRESSAVG: 53500 85.4629 11.4314 35.2665 11.4314 108.395 60.9865 35.2665 60.9865 -4.25708 GPRESSAVG: 53500 84.0212 12.0182 34.3081 13.8349 107.81 59.9995 38.9998 59.301 -3.45634 TIMING: 53500 CPU: 458.772, 0.00850261/step Wall: 458.772, 0.00850261/step, 0.109825 hours remaining, 3778.648438 MB of memory in use. ENERGY: 53500 1854.7595 10380.1436 6819.8654 71.0272 -67939.2979 -551.7475 0.0000 0.0000 21852.5744 -27512.6752 308.8098 -49365.2496 -27391.0307 310.7663 186.3674 223.7093 310010.7969 63.2001 62.7916 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 -376.452 -467.771 9.91979 -467.771 177.713 8.31132 9.91979 8.31132 793.874 GPRESSURE: 54000 -250.356 -404.108 -1.27481 -381.022 172.789 60.7819 -259.017 -27.7337 705.239 PRESSAVG: 54000 -23.7414 29.895 29.1015 29.895 9.17304 65.3115 29.1015 65.3115 6.90336 GPRESSAVG: 54000 -23.6982 29.916 29.8391 28.5078 8.38712 65.3664 27.516 65.9978 4.98525 TIMING: 54000 CPU: 463.112, 0.00867928/step Wall: 463.112, 0.00867928/step, 0.110902 hours remaining, 3778.648438 MB of memory in use. ENERGY: 54000 1867.2685 10375.9188 6952.5867 86.8305 -67860.1308 -728.1263 0.0000 0.0000 21769.9706 -27535.6821 307.6424 -49305.6527 -27373.0048 309.1517 198.3783 209.2240 309784.0021 -2.5550 -3.4419 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 -24.9744 224.115 -50.1734 224.115 -120.966 428.792 -50.1734 428.792 -763.184 GPRESSURE: 54500 -98.4749 193.851 -159.06 -95.6145 -137.872 273.331 -160.396 252.405 -587.568 PRESSAVG: 54500 52.1195 -20.494 32.5641 -20.494 28.9817 41.6412 32.5641 41.6412 2.16798 GPRESSAVG: 54500 50.4606 -17.5165 30.0796 -22.232 32.1571 42.1625 32.9666 42.251 1.26322 TIMING: 54500 CPU: 467.404, 0.00858456/step Wall: 467.404, 0.00858456/step, 0.108499 hours remaining, 3778.648438 MB of memory in use. ENERGY: 54500 1865.2726 10355.4291 6905.7341 84.1846 -67984.9987 -669.3125 0.0000 0.0000 21976.3445 -27467.3463 310.5588 -49443.6908 -27262.6935 308.6283 -303.0415 -274.6383 311309.7742 27.7564 27.9603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 469.387 LDB: ============== END OF LOAD BALANCING =============== 469.387 LDB: =============== DONE WITH MIGRATION ================ 469.388 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 469.73 LDB: Largest compute 128 load 0.065300 is 21.8% of average load 0.299554 LDB: Average compute 0.010266 is 3.4% of average load 0.299554 LDB: TIME 469.733 LOAD: AVG 0.299554 MAX 0.323339 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 469.736 LOAD: AVG 0.299554 MAX 0.323339 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 469.738 LOAD: AVG 0.299554 MAX 0.315919 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 469.741 LDB: =============== DONE WITH MIGRATION ================ 469.744 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 -99.6563 -73.4144 -111.526 -73.4144 543.792 -396.779 -111.526 -396.779 -305.523 GPRESSURE: 55000 -120.294 -23.9547 -71.4921 -312.682 477.989 -311.066 -142.332 -240.369 -164.192 PRESSAVG: 55000 -2.88956 -33.7619 34.3175 -33.7619 -51.1658 19.4085 34.3175 19.4085 -10.7937 GPRESSAVG: 55000 -3.33285 -31.8958 32.0937 -35.2488 -48.7561 18.5075 36.1305 18.3424 -11.2852 TIMING: 55000 CPU: 471.697, 0.00858616/step Wall: 471.697, 0.00858616/step, 0.107327 hours remaining, 3778.648438 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 1885.6926 10382.2799 6935.3977 95.7284 -67843.2201 -685.8381 0.0000 0.0000 22226.5133 -27003.4464 314.0941 -49229.9597 -26700.4990 310.7736 46.2043 64.5010 310357.4120 -21.6164 -21.1247 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 -777.322 340.092 -55.5101 340.092 -410.538 -135.86 -55.5101 -135.86 -126.914 GPRESSURE: 55500 -614.792 393.673 90.5606 451.779 -435.361 44.8185 160.09 -98.4096 -222.284 PRESSAVG: 55500 -45.5203 -8.78556 30.6801 -8.78556 -37.5127 2.32611 30.6801 2.32611 -6.76539 GPRESSAVG: 55500 -44.0015 -7.48786 31.5328 -8.05233 -36.7983 4.16649 31.6875 -0.892178 -9.04963 TIMING: 55500 CPU: 475.948, 0.00850191/step Wall: 475.948, 0.00850191/step, 0.105093 hours remaining, 3778.648438 MB of memory in use. ENERGY: 55500 1913.2390 10489.3367 6890.6957 77.2777 -67812.8168 -632.1507 0.0000 0.0000 21835.5951 -27238.8233 308.5698 -49074.4184 -27208.3149 311.3830 -438.2579 -424.1456 311775.3128 -29.9328 -29.9498 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 -532.544 320.943 -36.5676 320.943 -12.4789 -171.166 -36.5676 -171.166 151.284 GPRESSURE: 56000 -657.283 101.71 -147.634 515.004 83.6361 -230.08 -79.5427 -251.379 249.578 PRESSAVG: 56000 4.60457 17.285 9.99697 17.285 -24.8825 13.3316 9.99697 13.3316 -13.1366 GPRESSAVG: 56000 4.64082 17.3356 10.4676 15.1745 -25.7577 11.9671 11.4077 14.5007 -12.4288 TIMING: 56000 CPU: 480.193, 0.00848941/step Wall: 480.193, 0.0084894/step, 0.103759 hours remaining, 3778.648438 MB of memory in use. ENERGY: 56000 1846.7329 10387.1832 6872.6304 89.6477 -67674.2789 -739.9053 0.0000 0.0000 21844.3087 -27373.6815 308.6930 -49217.9901 -27329.2941 310.6892 -131.2460 -108.0230 310440.1414 -11.1382 -11.1819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 483.031 LDB: ============== END OF LOAD BALANCING =============== 483.031 LDB: =============== DONE WITH MIGRATION ================ 483.032 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 483.373 LDB: Largest compute 128 load 0.063193 is 21.2% of average load 0.298658 LDB: Average compute 0.010257 is 3.4% of average load 0.298658 LDB: TIME 483.376 LOAD: AVG 0.298658 MAX 0.320052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 483.378 LOAD: AVG 0.298658 MAX 0.320052 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 483.381 LOAD: AVG 0.298658 MAX 0.314932 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 483.384 LDB: =============== DONE WITH MIGRATION ================ 483.385 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 -469.821 310.633 -276.591 310.633 -25.2818 -416.281 -276.591 -416.281 -343.476 GPRESSURE: 56500 -368.673 296.744 -130.555 376.216 -30.7144 -377.399 -129.325 -418.853 -448.115 PRESSAVG: 56500 -97.054 0.682552 -26.6519 0.682552 -80.1704 33.8172 -26.6519 33.8172 6.08529 GPRESSAVG: 56500 -96.9919 1.10077 -28.2758 1.63515 -80.7131 34.353 -27.5092 33.3204 7.91861 TIMING: 56500 CPU: 484.468, 0.00854978/step Wall: 484.468, 0.00854979/step, 0.10331 hours remaining, 3778.648438 MB of memory in use. ENERGY: 56500 1847.0600 10322.0773 6892.1410 94.9694 -67801.0542 -803.9438 0.0000 0.0000 21818.5439 -27630.2063 308.3289 -49448.7503 -27606.0971 309.8921 -279.5261 -282.5010 310888.0839 -57.0464 -56.5954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 117.044 11.9649 -209.571 11.9649 206.616 -245.107 -209.571 -245.107 -220.77 GPRESSURE: 57000 183.972 7.58322 -52.5344 -79.7852 151.798 22.8955 -182.717 -226.447 -137.817 PRESSAVG: 57000 -4.78962 -42.4786 17.9098 -42.4786 -67.8401 27.2814 17.9098 27.2814 6.70762 GPRESSAVG: 57000 -3.26397 -41.4148 19.4413 -42.1242 -69.2034 27.6368 18.0171 26.9408 5.31796 TIMING: 57000 CPU: 488.744, 0.00855261/step Wall: 488.744, 0.00855261/step, 0.102156 hours remaining, 3778.648438 MB of memory in use. ENERGY: 57000 1844.5991 10217.3704 6895.9329 68.5527 -67517.4003 -697.6019 0.0000 0.0000 21944.4594 -27244.0876 310.1082 -49188.5471 -26989.8017 309.8168 34.2966 65.9844 310532.1037 -21.9740 -22.3831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 156.455 535.717 -70.8854 535.717 147.533 45.0582 -70.8854 45.0582 -56.1706 GPRESSURE: 57500 98.4775 627.655 35.6086 496.496 68.1062 -67.7921 -92.7968 182.856 129.697 PRESSAVG: 57500 48.8436 -19.8103 14.2745 -19.8103 19.8017 -21.1577 14.2745 -21.1577 12.9255 GPRESSAVG: 57500 49.0172 -19.413 14.1596 -19.8075 18.1691 -21.9626 13.3737 -21.2689 13.2998 TIMING: 57500 CPU: 492.981, 0.00847488/step Wall: 492.981, 0.00847488/step, 0.100051 hours remaining, 3778.648438 MB of memory in use. ENERGY: 57500 1844.0867 10295.9959 6880.5948 92.9613 -67763.8372 -643.7414 0.0000 0.0000 21932.4204 -27361.5195 309.9381 -49293.9399 -27206.1469 309.7453 82.6060 98.7602 311921.2311 27.1903 26.8287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 496.648 LDB: ============== END OF LOAD BALANCING =============== 496.648 LDB: =============== DONE WITH MIGRATION ================ 496.649 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 496.983 LDB: Largest compute 128 load 0.069974 is 23.5% of average load 0.297398 LDB: Average compute 0.010239 is 3.4% of average load 0.297398 LDB: TIME 496.986 LOAD: AVG 0.297398 MAX 0.320043 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 496.988 LOAD: AVG 0.297398 MAX 0.320043 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 496.99 LOAD: AVG 0.297398 MAX 0.313776 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 496.993 LDB: =============== DONE WITH MIGRATION ================ 496.996 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 93.8594 -105.908 -365.605 -105.908 -90.3143 -59.8892 -365.605 -59.8892 -820.503 GPRESSURE: 58000 184.383 85.4062 -251.76 -125.765 -55.9453 2.08516 -423.447 -106.495 -840.762 PRESSAVG: 58000 14.8724 48.3985 -18.4671 48.3985 36.3221 12.1896 -18.4671 12.1896 14.8417 GPRESSAVG: 58000 16.7901 47.9619 -18.0272 48.6399 36.5419 13.0083 -19.103 12.778 13.9495 TIMING: 58000 CPU: 497.293, 0.00862258/step Wall: 497.293, 0.00862258/step, 0.100597 hours remaining, 3778.648438 MB of memory in use. ENERGY: 58000 1907.1239 10282.0604 6853.0318 79.4083 -67944.3113 -575.6900 0.0000 0.0000 21924.0832 -27474.2939 309.8203 -49398.3771 -27339.3876 309.6905 -272.3193 -237.4415 311506.9614 22.0121 22.4272 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 425.091 -28.154 -115.342 -28.154 -11.6003 -257.098 -115.342 -257.098 -194.183 GPRESSURE: 58500 333.559 -108.541 -98.7724 -4.00872 56.3438 -381.176 -48.0662 -252.314 -136.486 PRESSAVG: 58500 64.4818 -34.1321 -39.8277 -34.1321 -53.812 53.264 -39.8277 53.264 9.78507 GPRESSAVG: 58500 64.2637 -34.2068 -42.057 -33.8169 -53.5303 51.2503 -37.8858 55.0569 10.8762 TIMING: 58500 CPU: 501.554, 0.00852284/step Wall: 501.554, 0.00852284/step, 0.0982494 hours remaining, 3778.648438 MB of memory in use. ENERGY: 58500 1808.7805 10259.6640 6899.2449 83.3272 -67910.7950 -617.0374 0.0000 0.0000 21750.2979 -27726.5178 307.3644 -49476.8158 -27701.8614 309.0104 73.1027 84.4723 311846.5627 6.8183 7.2032 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 467.023 234.008 -249.413 234.008 -195.332 -153.677 -249.413 -153.677 -458.315 GPRESSURE: 59000 346.183 308.525 -242.513 261.218 -63.129 -32.9001 -44.5534 -118.173 -459.88 PRESSAVG: 59000 71.5058 -25.1648 -9.38912 -25.1648 -58.1348 -33.5745 -9.38912 -33.5745 13.4062 GPRESSAVG: 59000 71.3876 -23.1354 -9.89057 -24.0744 -56.7033 -31.6658 -5.02178 -33.4106 12.7035 TIMING: 59000 CPU: 505.8, 0.008492/step Wall: 505.8, 0.008492/step, 0.0967145 hours remaining, 3778.648438 MB of memory in use. ENERGY: 59000 1821.8849 10241.0715 6827.2706 85.6373 -67837.7570 -657.1512 0.0000 0.0000 21951.3151 -27567.7289 310.2051 -49519.0439 -27358.0990 308.1088 -62.2079 -58.9421 311231.7660 8.9257 9.1293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 510.299 LDB: ============== END OF LOAD BALANCING =============== 510.3 LDB: =============== DONE WITH MIGRATION ================ 510.301 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 510.642 LDB: Largest compute 128 load 0.064579 is 21.6% of average load 0.298817 LDB: Average compute 0.010257 is 3.4% of average load 0.298817 LDB: TIME 510.645 LOAD: AVG 0.298817 MAX 0.325069 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 510.647 LOAD: AVG 0.298817 MAX 0.325069 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 510.651 LOAD: AVG 0.298817 MAX 0.315286 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 510.653 LDB: =============== DONE WITH MIGRATION ================ 510.656 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 422.955 260.234 -122.96 260.234 -160.648 -361.783 -122.96 -361.783 -357.278 GPRESSURE: 59500 261.919 383.725 -42.9847 350.688 -94.9842 -239.257 -94.6233 -327.164 -324.604 PRESSAVG: 59500 -22.1686 48.149 57.3461 48.149 -25.0875 -8.23085 57.3461 -8.23085 -5.89836 GPRESSAVG: 59500 -22.6518 45.1892 56.829 47.9828 -23.7147 -8.96181 57.8294 -7.41462 -6.77352 TIMING: 59500 CPU: 510.044, 0.00848736/step Wall: 510.044, 0.00848737/step, 0.0954829 hours remaining, 3778.648438 MB of memory in use. ENERGY: 59500 1849.6182 10218.7254 6874.0008 83.0684 -67877.5833 -722.4091 0.0000 0.0000 21876.2666 -27698.3131 309.1446 -49574.5797 -27625.1792 309.0085 -31.6569 -52.5565 309969.9835 -17.7181 -17.7133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 -407.497 -475.711 67.8625 -475.711 -22.8457 -68.7342 67.8625 -68.7342 -499.404 GPRESSURE: 60000 -331.162 -412.57 -21.3287 -365.702 -89.9751 -48.743 156.621 30.7271 -404.067 PRESSAVG: 60000 44.7479 57.4594 66.3438 57.4594 83.7383 -4.03022 66.3438 -4.03022 -1.11168 GPRESSAVG: 60000 45.0511 55.0925 65.1774 57.354 84.7285 -5.60079 66.0026 -4.52253 0.297838 TIMING: 60000 CPU: 514.296, 0.00850514/step Wall: 514.296, 0.00850514/step, 0.0945016 hours remaining, 3778.648438 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 1906.7833 10444.3964 6914.3229 88.1795 -67800.7354 -751.1237 0.0000 0.0000 21976.7826 -27221.3944 310.5650 -49198.1770 -27087.9925 309.8743 -309.9153 -275.0682 310838.2652 42.4582 43.3592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 -302.286 363.594 -401.876 363.594 -25.2077 233.848 -401.876 233.848 545.935 GPRESSURE: 60500 -230.239 219.548 -276.351 353.048 -175.589 192.701 -375.413 239.147 737.463 PRESSAVG: 60500 50.6217 33.9753 52.4043 33.9753 10.4594 10.7994 52.4043 10.7994 8.15133 GPRESSAVG: 60500 50.7365 34.5107 52.4848 33.8122 9.11852 10.3004 52.3485 12.0846 8.62432 TIMING: 60500 CPU: 518.561, 0.00852981/step Wall: 518.561, 0.00852981/step, 0.093591 hours remaining, 3778.648438 MB of memory in use. ENERGY: 60500 1908.8759 10383.0326 6885.6640 83.6106 -67963.3196 -518.9201 0.0000 0.0000 21802.4541 -27418.6024 308.1015 -49221.0565 -27358.5914 311.9265 72.8137 110.5454 310570.4366 23.0775 22.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 523.94 LDB: ============== END OF LOAD BALANCING =============== 523.94 LDB: =============== DONE WITH MIGRATION ================ 523.941 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 524.283 LDB: Largest compute 128 load 0.073996 is 24.7% of average load 0.299619 LDB: Average compute 0.010287 is 3.4% of average load 0.299619 LDB: TIME 524.286 LOAD: AVG 0.299619 MAX 0.326138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 524.288 LOAD: AVG 0.299619 MAX 0.326138 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 524.29 LOAD: AVG 0.299619 MAX 0.316104 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 524.293 LDB: =============== DONE WITH MIGRATION ================ 524.296 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 -38.3443 -188.797 70.145 -188.797 411.84 -21.5092 70.145 -21.5092 -258.321 GPRESSURE: 61000 -104.009 -266.438 53.6445 -303.155 433.928 -104.208 -138.286 -115.378 -154.288 PRESSAVG: 61000 -12.8284 24.6792 3.77211 24.6792 15.2002 51.0533 3.77211 51.0533 2.70561 GPRESSAVG: 61000 -12.338 21.1351 5.03168 24.6762 15.2617 50.0552 6.06868 49.5312 2.3463 TIMING: 61000 CPU: 522.841, 0.00855866/step Wall: 522.841, 0.00855866/step, 0.0927188 hours remaining, 3778.648438 MB of memory in use. ENERGY: 61000 1861.9355 10400.8873 6882.6697 94.2633 -68178.0224 -520.5269 0.0000 0.0000 22051.7226 -27407.0709 311.6240 -49458.7935 -27257.7879 310.6181 38.3913 58.5438 310693.4160 1.6925 1.7567 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 34.2682 100.355 -57.4655 100.355 -168.25 -149.084 -57.4655 -149.084 -24.1131 GPRESSURE: 61500 216.442 254.062 -6.71781 -93.4643 -141.313 -74.5019 -51.3456 71.6586 -168.08 PRESSAVG: 61500 55.0363 -4.20972 10.3335 -4.20972 112.435 10.651 10.3335 10.651 -4.55819 GPRESSAVG: 61500 57.3468 -3.26212 9.17811 -5.37184 109.846 11.1149 9.13401 9.78912 -3.75973 TIMING: 61500 CPU: 527.101, 0.00852055/step Wall: 527.101, 0.00852055/step, 0.0911226 hours remaining, 3778.648438 MB of memory in use. ENERGY: 61500 1921.7337 10403.9320 6831.2476 89.9434 -67878.3995 -786.5393 0.0000 0.0000 21823.5185 -27594.5635 308.3992 -49418.0821 -27472.4217 310.5871 -52.6983 -30.9838 310562.5864 54.3043 54.4777 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 173.008 278.109 386.823 278.109 -21.904 -212.524 386.823 -212.524 -32.3691 GPRESSURE: 62000 197.693 102.534 556.401 284.4 -54.1936 -209.392 251.505 -107.395 -20.1565 PRESSAVG: 62000 13.5848 -21.3115 27.9614 -21.3115 41.815 -25.7673 27.9614 -25.7673 0.528251 GPRESSAVG: 62000 14.2589 -20.8531 27.5389 -20.8061 40.7807 -25.2964 29.3677 -25.6827 -0.694841 TIMING: 62000 CPU: 531.361, 0.00851939/step Wall: 531.361, 0.00851939/step, 0.0899269 hours remaining, 3778.648438 MB of memory in use. ENERGY: 62000 1884.3776 10332.0003 6837.7978 79.1624 -68032.2589 -576.4574 0.0000 0.0000 21963.0647 -27512.3135 310.3712 -49475.3782 -27264.9843 309.1566 39.5782 41.1142 311057.9356 18.6427 18.1149 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 85.2946 52.8258 294.42 52.8258 -103.17 -292.38 294.42 -292.38 190.796 GPRESSURE: 62500 209.754 273.586 229.199 -134.644 -64.1307 -394.595 244.267 -253.43 107.338 PRESSAVG: 62500 126.445 -13.8417 33.2475 -13.8417 52.9147 58.499 33.2475 58.499 2.43199 GPRESSAVG: 62500 128.13 -15.3928 35.0604 -14.81 49.6112 57.5539 32.8453 59.3298 4.45653 TIMING: 62500 CPU: 535.638, 0.00855508/step Wall: 535.638, 0.00855508/step, 0.0891154 hours remaining, 3778.648438 MB of memory in use. ENERGY: 62500 1853.4261 10319.5368 6893.3587 79.3223 -67589.5487 -720.1280 0.0000 0.0000 21813.3600 -27350.6728 308.2556 -49164.0328 -27183.4717 308.7430 57.6400 84.3202 311085.2477 60.5974 60.7325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 537.621 LDB: ============== END OF LOAD BALANCING =============== 537.621 LDB: =============== DONE WITH MIGRATION ================ 537.622 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 537.964 LDB: Largest compute 128 load 0.075472 is 25.3% of average load 0.298660 LDB: Average compute 0.010247 is 3.4% of average load 0.298660 LDB: TIME 537.967 LOAD: AVG 0.29866 MAX 0.328016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 537.969 LOAD: AVG 0.29866 MAX 0.328016 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 537.973 LOAD: AVG 0.29866 MAX 0.314967 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 537.975 LDB: =============== DONE WITH MIGRATION ================ 537.977 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 299.358 286.256 -120.647 286.256 316.623 324.706 -120.647 324.706 681.6 GPRESSURE: 63000 427.337 222.792 -88.0743 376.789 128.253 461.399 -64.5015 201.89 705.059 PRESSAVG: 63000 32.759 52.2212 34.1536 52.2212 3.56996 93.7328 34.1536 93.7328 -4.85024 GPRESSAVG: 63000 34.403 50.0602 33.0058 51.8647 3.93416 93.949 33.8814 90.5635 -7.15798 TIMING: 63000 CPU: 539.882, 0.008487/step Wall: 539.882, 0.00848701/step, 0.0872276 hours remaining, 3778.648438 MB of memory in use. ENERGY: 63000 1879.9560 10355.7025 6885.8442 74.7866 -67711.4820 -672.0324 0.0000 0.0000 21919.2166 -27268.0084 309.7515 -49187.2249 -27119.3883 310.5698 432.5274 420.2165 310465.2348 10.4929 10.3931 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 207.323 -245.998 -119.577 -245.998 380.077 215.394 -119.577 215.394 -743.418 GPRESSURE: 63500 313.622 -277.932 -163.443 -93.9278 432.847 252.904 125.815 151.804 -828.014 PRESSAVG: 63500 53.0557 6.85601 47.8054 6.85601 -50.1524 17.0246 47.8054 17.0246 3.56276 GPRESSAVG: 63500 50.758 6.22179 46.6054 7.4481 -49.5538 17.2174 47.5572 15.6119 4.28943 TIMING: 63500 CPU: 544.118, 0.00847254/step Wall: 544.118, 0.00847254/step, 0.0859021 hours remaining, 3778.648438 MB of memory in use. ENERGY: 63500 1851.3864 10505.7194 6851.9847 81.5327 -67782.1684 -674.9896 0.0000 0.0000 21933.3777 -27233.1571 309.9516 -49166.5348 -27077.0739 310.1403 -52.0063 -27.1814 310772.0900 2.1554 1.8312 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 -807.297 -227.363 448.384 -227.363 -217.545 -150.374 448.384 -150.374 -265.516 GPRESSURE: 64000 -658.667 -282.515 217.739 -144.223 -276.791 -297.768 548.347 -31.6152 -323.647 PRESSAVG: 64000 -7.50053 -1.10659 -45.5281 -1.10659 20.9772 -7.88193 -45.5281 -7.88193 16.5126 GPRESSAVG: 64000 -7.2501 1.25712 -45.6227 -1.57726 20.1754 -6.69936 -43.3273 -8.67177 16.3038 TIMING: 64000 CPU: 548.391, 0.00854662/step Wall: 548.391, 0.00854663/step, 0.0854663 hours remaining, 3778.648438 MB of memory in use. ENERGY: 64000 1889.4625 10368.7049 6941.0999 90.5924 -67506.5736 -845.4347 0.0000 0.0000 21983.2069 -27078.9418 310.6558 -49062.1487 -26960.4584 311.6109 -430.1195 -419.7017 311881.3858 9.9964 9.7430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 551.209 LDB: ============== END OF LOAD BALANCING =============== 551.209 LDB: =============== DONE WITH MIGRATION ================ 551.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 551.544 LDB: Largest compute 128 load 0.080388 is 27.0% of average load 0.298275 LDB: Average compute 0.010231 is 3.4% of average load 0.298275 LDB: TIME 551.547 LOAD: AVG 0.298275 MAX 0.318282 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 551.549 LOAD: AVG 0.298275 MAX 0.318282 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 551.55 LOAD: AVG 0.298275 MAX 0.31468 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 551.553 LDB: =============== DONE WITH MIGRATION ================ 551.556 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 -291.884 -203.032 365.101 -203.032 404.921 -71.0783 365.101 -71.0783 -106.3 GPRESSURE: 64500 -249.642 -126.904 206.818 -279.754 386.083 -92.9733 322.784 -0.864741 -31.7211 PRESSAVG: 64500 61.6787 12.128 48.9541 12.128 55.7478 -3.21268 48.9541 -3.21268 19.8818 GPRESSAVG: 64500 61.7078 11.6905 47.8575 11.841 55.8193 -2.99347 49.3262 -4.17441 19.5703 TIMING: 64500 CPU: 552.626, 0.00846889/step Wall: 552.626, 0.00846889/step, 0.0835127 hours remaining, 3778.648438 MB of memory in use. ENERGY: 64500 1916.5209 10482.5304 6887.3103 79.8872 -67724.5879 -773.7680 0.0000 0.0000 21983.0706 -27149.0365 310.6539 -49132.1071 -26926.0329 310.2815 2.2459 34.9068 310677.4917 45.7694 45.6991 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 181.709 -463.325 -91.3517 -463.325 156.841 191.083 -91.3517 191.083 -85.303 GPRESSURE: 65000 249.778 -39.1213 -43.8168 -446.161 54.1989 216.267 -277.41 131.611 37.1037 PRESSAVG: 65000 -51.1593 19.1541 -26.4791 19.1541 -24.6671 19.831 -26.4791 19.831 10.3465 GPRESSAVG: 65000 -52.4272 18.1359 -26.7512 18.7935 -23.9508 20.5537 -24.6042 16.5804 10.3083 TIMING: 65000 CPU: 556.876, 0.00850069/step Wall: 556.876, 0.00850069/step, 0.0826456 hours remaining, 3778.648438 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 1892.5279 10444.0451 6864.9569 84.3753 -67669.7182 -511.4242 0.0000 0.0000 22005.9956 -26889.2416 310.9778 -48895.2372 -26719.1249 311.2620 84.4154 113.6935 311141.4335 -21.8266 -22.0232 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 189.993 -297.003 11.5487 -297.003 668.075 266.011 11.5487 266.011 771.442 GPRESSURE: 65500 319.119 -129.161 126.682 -327.215 619.085 131.714 -277.536 8.94088 742.275 PRESSAVG: 65500 109.533 6.4733 -12.8986 6.4733 61.0755 -46.3644 -12.8986 -46.3644 0.435469 GPRESSAVG: 65500 108.333 5.50641 -12.5089 5.87488 61.2604 -45.4021 -12.9552 -47.4241 0.830988 TIMING: 65500 CPU: 561.124, 0.00849613/step Wall: 561.124, 0.00849613/step, 0.0814212 hours remaining, 3778.648438 MB of memory in use. ENERGY: 65500 1809.6875 10349.7827 6868.2402 88.4896 -67533.0051 -578.4993 0.0000 0.0000 21771.0068 -27224.2976 307.6571 -48995.3044 -27172.5150 312.0393 543.1700 560.1599 311374.3388 57.0148 56.8081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 564.791 LDB: ============== END OF LOAD BALANCING =============== 564.791 LDB: =============== DONE WITH MIGRATION ================ 564.792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 565.129 LDB: Largest compute 128 load 0.071867 is 24.1% of average load 0.298676 LDB: Average compute 0.010236 is 3.4% of average load 0.298676 LDB: TIME 565.132 LOAD: AVG 0.298676 MAX 0.321054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 565.134 LOAD: AVG 0.298676 MAX 0.321054 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 565.137 LOAD: AVG 0.298676 MAX 0.315123 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 565.139 LDB: =============== DONE WITH MIGRATION ================ 565.141 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 -319.66 2.33031 -340.634 2.33031 77.4175 -181.583 -340.634 -181.583 6.34915 GPRESSURE: 66000 -292.042 61.653 -338.927 -184.328 91.4511 -329.673 -430.725 -71.5835 67.3844 PRESSAVG: 66000 -17.3642 -34.8973 12.4674 -34.8973 -73.4582 -19.4504 12.4674 -19.4504 1.43399 GPRESSAVG: 66000 -20.1377 -34.2884 12.2969 -36.2772 -71.7798 -19.8712 13.7451 -20.3025 1.79582 TIMING: 66000 CPU: 565.36, 0.00847119/step Wall: 565.36, 0.00847119/step, 0.0800056 hours remaining, 3778.648438 MB of memory in use. ENERGY: 66000 1870.1947 10305.5437 6930.0161 82.2286 -67496.6472 -781.0384 0.0000 0.0000 21939.4627 -27150.2398 310.0376 -49089.7025 -27064.2659 311.1222 -78.6311 -44.4021 312074.6328 -29.7961 -30.0406 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 -453.382 -142.852 -191.57 -142.852 88.7302 -33.4452 -191.57 -33.4452 -234.605 GPRESSURE: 66500 -320.356 -302.269 -82.2687 -241.805 -29.5877 42.8615 114.495 -27.795 -166.954 PRESSAVG: 66500 27.9521 -26.2022 47.5378 -26.2022 -68.1248 -6.89584 47.5378 -6.89584 2.99544 GPRESSAVG: 66500 29.7328 -27.375 51.6787 -23.2347 -67.4061 -4.58677 46.5676 -6.57395 1.45638 TIMING: 66500 CPU: 569.648, 0.00857723/step Wall: 569.648, 0.00857723/step, 0.0798159 hours remaining, 3778.648438 MB of memory in use. ENERGY: 66500 1841.3529 10343.2450 6916.6662 86.0489 -67743.6381 -695.4639 0.0000 0.0000 21882.0819 -27369.7072 309.2267 -49251.7891 -27200.1747 309.9389 -199.7524 -172.2992 311519.8559 -12.3924 -12.0723 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 -169.446 468.289 -32.75 468.289 294.772 -7.82467 -32.75 -7.82467 706.872 GPRESSURE: 67000 -2.86874 424.495 126.726 423.636 245.554 -59.3249 119.537 -49.8874 661.647 PRESSAVG: 67000 101.927 44.4316 14.0423 44.4316 -50.4781 -4.12532 14.0423 -4.12532 -6.04591 GPRESSAVG: 67000 102.425 44.6261 15.5327 45.3155 -51.2601 -6.19067 14.2232 -2.62786 -6.65299 TIMING: 67000 CPU: 573.904, 0.00851037/step Wall: 573.904, 0.00851037/step, 0.0780117 hours remaining, 3778.648438 MB of memory in use. ENERGY: 67000 1840.5850 10425.0466 6929.0243 87.9349 -67826.6494 -587.9981 0.0000 0.0000 21783.0902 -27348.9664 307.8278 -49132.0566 -27191.8928 309.8851 277.3996 301.4439 311260.1312 15.1343 14.8374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 578.4 LDB: ============== END OF LOAD BALANCING =============== 578.4 LDB: =============== DONE WITH MIGRATION ================ 578.401 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 578.736 LDB: Largest compute 128 load 0.066886 is 22.4% of average load 0.298426 LDB: Average compute 0.010239 is 3.4% of average load 0.298426 LDB: TIME 578.74 LOAD: AVG 0.298426 MAX 0.328947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 578.741 LOAD: AVG 0.298426 MAX 0.328947 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 578.746 LOAD: AVG 0.298426 MAX 0.314785 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 578.749 LDB: =============== DONE WITH MIGRATION ================ 578.752 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 223.868 356.271 102.513 356.271 0.574143 40.7635 102.513 40.7635 182.811 GPRESSURE: 67500 216.766 201.359 101.269 187.406 -20.0351 67.8566 162.419 121.235 236.038 PRESSAVG: 67500 43.1934 -20.0409 9.29006 -20.0409 -50.2534 -3.64148 9.29006 -3.64148 -7.82546 GPRESSAVG: 67500 43.5832 -20.0437 8.84266 -21.6508 -49.6042 -4.79712 5.65563 -2.83631 -7.62111 TIMING: 67500 CPU: 578.124, 0.00844151/step Wall: 578.124, 0.00844151/step, 0.0762081 hours remaining, 3778.648438 MB of memory in use. ENERGY: 67500 1886.0108 10334.4685 6854.3961 82.7807 -67766.1937 -708.4371 0.0000 0.0000 21925.0765 -27391.8982 309.8343 -49316.9748 -27302.9724 310.1390 135.7507 144.2564 311723.4705 -4.9618 -4.5473 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 319.073 71.48 -244.223 71.48 -142.672 181.644 -244.223 181.644 212.645 GPRESSURE: 68000 174.883 109.21 -395.146 91.3753 -91.3118 118.398 -241.398 201.489 364.446 PRESSAVG: 68000 -2.49579 -22.7009 46.9424 -22.7009 -92.3673 45.3881 46.9424 45.3881 5.41098 GPRESSAVG: 68000 -3.20775 -21.1412 47.1349 -23.5747 -91.6415 44.9141 47.1144 44.98 6.13874 TIMING: 68000 CPU: 582.443, 0.00863839/step Wall: 582.443, 0.00863839/step, 0.0767857 hours remaining, 3778.648438 MB of memory in use. ENERGY: 68000 1824.4787 10377.3494 6944.6875 78.8950 -68122.7398 -492.3872 0.0000 0.0000 21912.8317 -27476.8848 309.6613 -49389.7165 -27248.5941 309.5660 129.6823 149.3391 312491.9011 -29.8174 -29.5702 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 641.882 -29.0924 -116.786 -29.0924 -133.155 220.829 -116.786 220.829 110.936 GPRESSURE: 68500 672.84 32.2702 -197.78 -115.342 -1.32274 221.247 74.1168 405.794 93.123 PRESSAVG: 68500 28.6607 -24.3917 -18.4593 -24.3917 -65.6105 24.4623 -18.4593 24.4623 1.86674 GPRESSAVG: 68500 29.4209 -22.741 -17.6305 -23.5166 -65.6828 23.269 -18.2763 26.7473 1.52536 TIMING: 68500 CPU: 586.685, 0.0084825/step Wall: 586.685, 0.0084825/step, 0.0742219 hours remaining, 3778.648438 MB of memory in use. ENERGY: 68500 1848.7016 10315.0194 6921.2151 91.0432 -67932.9876 -597.5923 0.0000 0.0000 22022.6089 -27331.9916 311.2126 -49354.6006 -27147.8212 309.5561 206.5546 254.8800 310466.8137 -11.6944 -11.5788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 592.051 LDB: ============== END OF LOAD BALANCING =============== 592.051 LDB: =============== DONE WITH MIGRATION ================ 592.052 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 592.393 LDB: Largest compute 128 load 0.069665 is 23.3% of average load 0.299038 LDB: Average compute 0.010255 is 3.4% of average load 0.299038 LDB: TIME 592.396 LOAD: AVG 0.299038 MAX 0.328745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 592.398 LOAD: AVG 0.299038 MAX 0.328745 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 592.403 LOAD: AVG 0.299038 MAX 0.315318 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 592.405 LDB: =============== DONE WITH MIGRATION ================ 592.408 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 -125.158 -198.831 261.587 -198.831 15.4532 152.83 261.587 152.83 -574.028 GPRESSURE: 69000 -238.079 -204.339 281.821 61.9859 81.5548 101.062 387.711 246.217 -385.337 PRESSAVG: 69000 -75.8174 -85.2705 28.2618 -85.2705 -30.9507 12.3378 28.2618 12.3378 10.6222 GPRESSAVG: 69000 -76.6319 -84.524 25.7354 -84.0648 -32.107 11.8106 30.7091 11.5047 10.7749 TIMING: 69000 CPU: 590.985, 0.00860027/step Wall: 590.985, 0.00860027/step, 0.0740579 hours remaining, 3778.648438 MB of memory in use. ENERGY: 69000 1856.4137 10229.2860 6915.8256 86.2262 -67783.3589 -804.0582 0.0000 0.0000 22206.3358 -27293.3297 313.8089 -49499.6655 -26923.5191 308.6355 -227.9109 -180.6204 310302.8283 -32.0486 -32.6547 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 770.357 162.864 193.872 162.864 294.334 -48.5991 193.872 -48.5991 182.848 GPRESSURE: 69500 698.99 184.822 215.413 168.402 344.092 -50.5853 323.346 165.714 332.654 PRESSAVG: 69500 28.4497 -35.1275 -17.4286 -35.1275 -18.2401 34.4903 -17.4286 34.4903 17.7693 GPRESSAVG: 69500 28.4405 -32.8793 -19.2654 -35.4799 -20.7595 33.7073 -17.6408 35.9358 19.3818 TIMING: 69500 CPU: 595.253, 0.00853557/step Wall: 595.253, 0.00853557/step, 0.0723153 hours remaining, 3778.648438 MB of memory in use. ENERGY: 69500 1839.1225 10338.8520 6971.7758 101.9761 -67890.0676 -592.4251 0.0000 0.0000 21866.4952 -27364.2711 309.0065 -49230.7662 -27249.9737 311.2788 415.8464 458.5786 310271.2351 9.3263 9.0210 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 -503.967 475.195 230.611 475.195 7.54954 217.968 230.611 217.968 -474.577 GPRESSURE: 70000 -385.942 637.628 258.876 583.558 -64.1898 231.662 158.214 221.326 -388.824 PRESSAVG: 70000 126.649 27.8772 3.95789 27.8772 54.8289 30.3096 3.95789 30.3096 15.6451 GPRESSAVG: 70000 126.11 27.1349 1.70414 26.5274 54.9956 29.2186 3.60612 29.83 15.8524 TIMING: 70000 CPU: 599.512, 0.00851797/step Wall: 599.512, 0.00851797/step, 0.0709831 hours remaining, 3778.648438 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 1927.9541 10212.3393 6828.3062 85.8735 -67866.4819 -584.4016 0.0000 0.0000 21947.3754 -27449.0351 310.1494 -49396.4105 -27276.0928 310.2814 -323.6648 -279.6520 311755.1565 65.7077 65.6526 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 -596.356 42.9067 -61.6973 42.9067 -53.2557 -44.3538 -61.6973 -44.3538 3.97323 GPRESSURE: 70500 -570.425 125.401 6.85398 127.836 -72.0761 -115.1 21.3072 66.6279 7.92949 PRESSAVG: 70500 50.6104 48.6754 -51.2219 48.6754 41.3977 10.9725 -51.2219 10.9725 11.0677 GPRESSAVG: 70500 52.1569 49.2201 -53.7379 50.8681 41.3808 13.7656 -50.2274 9.74084 9.63659 TIMING: 70500 CPU: 603.776, 0.00852859/step Wall: 603.776, 0.00852859/step, 0.0698871 hours remaining, 3778.648438 MB of memory in use. ENERGY: 70500 1871.6963 10272.1245 6893.2803 79.4320 -67726.0737 -824.6135 0.0000 0.0000 22052.9654 -27381.1886 311.6416 -49434.1540 -27101.7640 308.3198 -215.2130 -211.5239 311450.3416 34.3586 34.3914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 605.759 LDB: ============== END OF LOAD BALANCING =============== 605.759 LDB: =============== DONE WITH MIGRATION ================ 605.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 606.104 LDB: Largest compute 128 load 0.074290 is 24.8% of average load 0.299124 LDB: Average compute 0.010259 is 3.4% of average load 0.299124 LDB: TIME 606.106 LOAD: AVG 0.299124 MAX 0.328337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 606.109 LOAD: AVG 0.299124 MAX 0.328337 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 606.112 LOAD: AVG 0.299124 MAX 0.31545 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 606.114 LDB: =============== DONE WITH MIGRATION ================ 606.116 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 204.048 -282.539 376.489 -282.539 -206.479 392.735 376.489 392.735 -636.931 GPRESSURE: 71000 193.035 -186.881 371.948 -686.456 -133.174 629.712 141.602 344.449 -629.432 PRESSAVG: 71000 13.6974 -31.8933 -7.97748 -31.8933 85.047 22.3963 -7.97748 22.3963 14.3534 GPRESSAVG: 71000 13.3365 -32.8626 -7.1532 -33.7262 86.0535 22.7892 -8.93429 20.8353 14.4149 TIMING: 71000 CPU: 608.031, 0.00851027/step Wall: 608.031, 0.00851027/step, 0.068555 hours remaining, 3778.648438 MB of memory in use. ENERGY: 71000 1854.8984 10341.4718 6915.2337 83.1643 -67776.7322 -742.0344 0.0000 0.0000 22104.2116 -27219.7867 312.3658 -49323.9983 -26997.0555 309.6795 -213.1207 -189.8568 310941.6178 37.6993 37.9349 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 254.397 -31.5825 200.578 -31.5825 -367.903 334.918 200.578 334.918 -24.2731 GPRESSURE: 71500 341.138 81.7537 223.446 44.3414 -472.677 294.018 221.299 274.503 92.4147 PRESSAVG: 71500 3.31622 6.66477 32.0922 6.66477 8.92286 79.3024 32.0922 79.3024 2.07808 GPRESSAVG: 71500 3.89206 5.28739 33.4251 5.20069 8.2488 79.6194 29.8485 80.359 0.892946 TIMING: 71500 CPU: 612.258, 0.00845386/step Wall: 612.258, 0.00845386/step, 0.0669264 hours remaining, 3778.648438 MB of memory in use. ENERGY: 71500 1913.9581 10293.1059 6855.6739 80.3689 -67555.6084 -711.9090 0.0000 0.0000 21888.3227 -27236.0878 309.3149 -49124.4105 -27140.5952 311.6087 -45.9263 -13.0415 311960.5895 4.7724 4.3446 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 -446.896 71.4509 159.376 71.4509 -393.032 -255.945 159.376 -255.945 -606.852 GPRESSURE: 72000 -460.944 -12.3889 153.327 116.47 -388.013 -223.808 323.664 -159.718 -552.405 PRESSAVG: 72000 28.694 35.6794 45.2904 35.6794 45.6067 12.9964 45.2904 12.9964 10.2912 GPRESSAVG: 72000 29.3022 36.8692 46.3571 36.5545 48.6266 12.748 45.7529 12.8664 7.9844 TIMING: 72000 CPU: 616.522, 0.00852815/step Wall: 616.522, 0.00852815/step, 0.0663301 hours remaining, 3778.648438 MB of memory in use. ENERGY: 72000 1893.6918 10372.5634 6907.6599 80.8623 -67692.0259 -829.8111 0.0000 0.0000 22142.1508 -27124.9088 312.9019 -49267.0596 -26943.8886 310.9273 -482.2601 -467.1205 311168.9644 28.1973 28.6377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 619.351 LDB: ============== END OF LOAD BALANCING =============== 619.351 LDB: =============== DONE WITH MIGRATION ================ 619.352 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 619.688 LDB: Largest compute 128 load 0.070664 is 23.6% of average load 0.298792 LDB: Average compute 0.010265 is 3.4% of average load 0.298792 LDB: TIME 619.69 LOAD: AVG 0.298792 MAX 0.324581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 619.693 LOAD: AVG 0.298792 MAX 0.324581 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 619.697 LOAD: AVG 0.298792 MAX 0.3152 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 619.7 LDB: =============== DONE WITH MIGRATION ================ 619.702 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 103.515 268.015 132.443 268.015 274.275 201.068 132.443 201.068 44.4532 GPRESSURE: 72500 150.42 -0.269409 377.007 224.118 320.61 260.225 75.5159 252.485 -33.294 PRESSAVG: 72500 -56.7859 32.7729 85.89 32.7729 63.4951 1.214 85.89 1.214 -1.44631 GPRESSAVG: 72500 -58.1107 34.6153 85.7167 33.1896 63.855 1.21026 84.2989 1.50833 -2.08562 TIMING: 72500 CPU: 620.772, 0.00850079/step Wall: 620.772, 0.00850079/step, 0.0649366 hours remaining, 3778.648438 MB of memory in use. ENERGY: 72500 1822.0738 10159.6470 6856.7357 91.1756 -67568.4180 -763.9196 0.0000 0.0000 21921.0516 -27481.6540 309.7774 -49402.7056 -27255.1659 310.0249 140.7476 145.9120 311163.9260 1.7543 1.2196 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 46.22 -292.747 -148.521 -292.747 246.043 187.342 -148.521 187.342 943.937 GPRESSURE: 73000 -39.3205 -168.248 -64.2358 94.9452 217.128 185.572 -492.959 122.852 1115.16 PRESSAVG: 73000 -54.5737 26.5511 -0.586367 26.5511 -71.5057 15.3051 -0.586367 15.3051 0.866792 GPRESSAVG: 73000 -55.0795 29.768 0.291698 27.8717 -71.6811 13.248 -1.5123 14.102 1.85747 TIMING: 73000 CPU: 625.016, 0.00848775/step Wall: 625.016, 0.00848775/step, 0.0636581 hours remaining, 3778.648438 MB of memory in use. ENERGY: 73000 1849.5532 10383.3090 6884.8066 93.7962 -67673.5161 -664.8386 0.0000 0.0000 21832.2195 -27294.6703 308.5221 -49126.8897 -27159.0634 310.1158 412.0669 430.9909 311228.3753 -41.7375 -41.6344 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 209.014 108.052 -329.308 108.052 310.308 125.844 -329.308 125.844 60.857 GPRESSURE: 73500 224.735 345.222 -318.079 72.0393 198.84 88.2545 -407.614 235.109 205.348 PRESSAVG: 73500 -65.6115 -24.1666 -34.6317 -24.1666 -37.0076 -12.8804 -34.6317 -12.8804 -2.31076 GPRESSAVG: 73500 -65.0249 -22.5586 -34.2443 -25.3847 -36.7723 -12.9676 -34.6424 -12.7253 -4.03953 TIMING: 73500 CPU: 629.309, 0.00858534/step Wall: 629.309, 0.00858535/step, 0.0631977 hours remaining, 3778.648438 MB of memory in use. ENERGY: 73500 1830.4608 10379.8624 6922.6950 84.5437 -67944.6058 -414.1524 0.0000 0.0000 22100.9673 -27040.2289 312.3199 -49141.1962 -26791.2052 310.2530 193.3929 209.6409 311375.0744 -34.9766 -35.2789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 632.995 LDB: ============== END OF LOAD BALANCING =============== 632.995 LDB: =============== DONE WITH MIGRATION ================ 632.996 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 633.338 LDB: Largest compute 128 load 0.067961 is 22.8% of average load 0.297810 LDB: Average compute 0.010242 is 3.4% of average load 0.297810 LDB: TIME 633.342 LOAD: AVG 0.29781 MAX 0.330805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 633.344 LOAD: AVG 0.29781 MAX 0.330805 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 633.35 LOAD: AVG 0.29781 MAX 0.314108 PROXIES: TOTAL 1122 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 633.353 LDB: =============== DONE WITH MIGRATION ================ 633.354 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 26.0801 404.335 258.821 404.335 367.756 -75.2175 258.821 -75.2174 368.86 GPRESSURE: 74000 143.056 187.863 174.011 206.853 312.162 -139.379 69.7352 76.3214 255.352 PRESSAVG: 74000 -2.42745 25.8782 -26.4321 25.8782 38.1778 20.2792 -26.4321 20.2792 -5.34262 GPRESSAVG: 74000 -1.30614 25.9403 -27.0992 24.8702 41.1487 17.9976 -27.1953 18.8777 -4.65427 TIMING: 74000 CPU: 633.584, 0.00854948/step Wall: 633.584, 0.00854948/step, 0.0617462 hours remaining, 3778.648438 MB of memory in use. ENERGY: 74000 1856.8351 10316.2863 6876.5350 85.2271 -67977.3045 -509.0208 0.0000 0.0000 21982.0700 -27369.3718 310.6397 -49351.4418 -27218.2840 311.1704 254.2322 236.8566 311525.5329 10.1359 11.7294 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 -169.925 -56.0071 -319.971 -56.0071 94.197 556.543 -319.971 556.543 212.353 GPRESSURE: 74500 -190.901 14.5931 -152.979 -137.805 72.1944 174.544 -424.682 571.929 272.033 PRESSAVG: 74500 32.4424 18.1256 -8.10896 18.1256 96.7647 36.7021 -8.10896 36.7021 -10.4197 GPRESSAVG: 74500 32.2056 17.5225 -8.93916 20.6063 96.6727 35.2619 -9.74975 38.7261 -12.056 TIMING: 74500 CPU: 637.827, 0.00848694/step Wall: 637.827, 0.00848694/step, 0.0601158 hours remaining, 3778.648438 MB of memory in use. ENERGY: 74500 1856.2130 10441.0449 6849.0766 80.1807 -67596.7687 -725.7461 0.0000 0.0000 21967.2853 -27128.7144 310.4308 -49095.9997 -26993.4080 310.4950 45.5415 51.1089 310978.0348 39.5958 38.9408 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 55.8843 105.869 -301.127 105.869 347.761 -177.907 -301.127 -177.907 -9.79869 GPRESSURE: 75000 -94.4862 70.62 -358.917 102.759 255.259 -181.005 -161.918 139.496 224.948 PRESSAVG: 75000 -81.6738 -41.7111 -52.0824 -41.7111 24.6796 57.2559 -52.0824 57.2559 14.9474 GPRESSAVG: 75000 -81.2986 -41.0995 -52.8799 -41.1585 23.2734 58.7118 -51.9778 56.5908 15.526 TIMING: 75000 CPU: 642.102, 0.00854881/step Wall: 642.102, 0.00854881/step, 0.0593668 hours remaining, 3778.648438 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 1867.6065 10502.7085 6886.5702 97.4660 -67636.4771 -687.5410 0.0000 0.0000 21844.4360 -27125.2309 308.6948 -48969.6669 -27032.7894 310.2218 131.2820 128.5739 312320.5914 -14.0156 -14.1664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 646.627 LDB: ============== END OF LOAD BALANCING =============== 646.627 LDB: =============== DONE WITH MIGRATION ================ 646.628 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 646.969 LDB: Largest compute 128 load 0.057022 is 19.1% of average load 0.298513 LDB: Average compute 0.010228 is 3.4% of average load 0.298513 LDB: TIME 646.972 LOAD: AVG 0.298513 MAX 0.331133 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 646.974 LOAD: AVG 0.298513 MAX 0.331133 PROXIES: TOTAL 1122 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3778.65 MB LDB: TIME 646.978 LOAD: AVG 0.298513 MAX 0.314861 PROXIES: TOTAL 1121 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 646.981 LDB: =============== DONE WITH MIGRATION ================ 646.983 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 48.173 14.2835 -9.3329 14.2835 227.455 62.6769 -9.3329 62.6769 -61.4194 GPRESSURE: 75500 159.882 85.5701 18.7406 103.242 177.311 -28.8613 -93.919 -0.767395 -66.2509 PRESSAVG: 75500 -53.8106 -16.575 -27.5992 -16.575 -3.37389 34.4855 -27.5992 34.4855 17.3172 GPRESSAVG: 75500 -54.0794 -16.6363 -26.3407 -16.3661 -2.35148 34.9826 -27.4726 32.1818 18.1973 TIMING: 75500 CPU: 646.37, 0.00853583/step Wall: 646.37, 0.00853583/step, 0.0580911 hours remaining, 3778.648438 MB of memory in use. ENERGY: 75500 1833.1668 10324.9946 6809.1645 99.4823 -67750.8273 -660.7799 0.0000 0.0000 22133.2404 -27211.5586 312.7760 -49344.7990 -26936.0195 309.3957 71.4030 90.3141 310819.7620 -13.2891 -12.7445 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 -371.031 37.6911 166.585 37.6911 -181.719 -63.1554 166.585 -63.1554 -863.881 GPRESSURE: 76000 -528.659 23.4317 206.002 117.839 2.17428 -43.6336 -81.5316 -96.6943 -781.891 PRESSAVG: 76000 13.3211 21.3087 -27.5094 21.3087 48.8793 0.459021 -27.5094 0.459021 3.78116 GPRESSAVG: 76000 14.0557 24.3953 -27.4709 20.8405 46.9778 1.78042 -26.3737 0.945238 3.84905 TIMING: 76000 CPU: 650.608, 0.0084778/step Wall: 650.608, 0.0084778/step, 0.0565187 hours remaining, 3778.648438 MB of memory in use. ENERGY: 76000 1909.8462 10385.5449 6896.0204 81.7525 -67681.8415 -750.1840 0.0000 0.0000 21873.8435 -27285.0179 309.1103 -49158.8614 -27083.2634 309.9654 -472.2104 -436.1252 311580.9283 21.9938 21.6275 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 -320.905 107.771 100.185 107.771 -122.316 -250.419 100.185 -250.419 -92.8955 GPRESSURE: 76500 -375.293 146.941 122.001 158.911 -142.188 -240.216 -30.7985 -229.468 124.07 PRESSAVG: 76500 48.0789 26.3614 -9.1461 26.3614 14.0999 65.4178 -9.1461 65.4178 -11.6626 GPRESSAVG: 76500 50.6132 26.5299 -8.53402 26.658 13.7715 66.1487 -9.74185 65.3092 -11.8902 TIMING: 76500 CPU: 654.83, 0.00844212/step Wall: 654.83, 0.00844212/step, 0.0551083 hours remaining, 3778.648438 MB of memory in use. ENERGY: 76500 1870.8029 10407.5363 6875.7983 71.9701 -67740.5915 -841.2989 0.0000 0.0000 22160.0175 -27195.7653 313.1544 -49355.7828 -26889.6125 309.5655 -178.7056 -131.1367 311489.8048 16.8388 17.4982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 660.221 LDB: ============== END OF LOAD BALANCING =============== 660.221 LDB: =============== DONE WITH MIGRATION ================ 660.222 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 660.564 LDB: Largest compute 128 load 0.069326 is 23.2% of average load 0.298789 LDB: Average compute 0.010282 is 3.4% of average load 0.298789 LDB: TIME 660.567 LOAD: AVG 0.298789 MAX 0.332291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.65 MB LDB: TIME 660.569 LOAD: AVG 0.298789 MAX 0.332291 PROXIES: TOTAL 1121 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: TIME 660.574 LOAD: AVG 0.298789 MAX 0.31521 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3778.65 MB LDB: ============== END OF LOAD BALANCING =============== 660.577 LDB: =============== DONE WITH MIGRATION ================ 660.578 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 128.797 -235.732 79.4592 -235.732 393.673 -81.1804 79.4592 -81.1804 706.662 GPRESSURE: 77000 88.7914 -148.608 116.086 -252.172 531.337 -151.924 192.063 -95.6968 679.895 PRESSAVG: 77000 17.3308 -28.3475 -36.7589 -28.3475 -4.91009 88.4665 -36.7589 88.4665 14.8286 GPRESSAVG: 77000 15.2182 -28.4724 -37.2323 -29.5291 -4.02204 89.0389 -38.1436 87.9352 15.7848 TIMING: 77000 CPU: 659.121, 0.00858346/step Wall: 659.121, 0.00858346/step, 0.0548388 hours remaining, 3778.648438 MB of memory in use. ENERGY: 77000 1850.0393 10383.3267 6838.1968 88.9190 -67961.0556 -494.2652 0.0000 0.0000 21984.8095 -27310.0295 310.6784 -49294.8389 -27173.6582 311.4983 409.7107 433.3410 310538.1909 9.0831 8.9936 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 -484.554 357.65 37.2738 357.65 -221.888 127.647 37.2738 127.647 -304.15 GPRESSURE: 77500 -444.754 253.875 167.52 435.201 -234.251 32.8022 -62.9758 -16.6203 -282.317 PRESSAVG: 77500 -53.4791 27.9061 -23.7838 27.9061 16.8421 50.0147 -23.7838 50.0147 -7.66201 GPRESSAVG: 77500 -54.8832 27.0182 -23.8129 28.356 17.1176 49.9917 -25.9095 50.0229 -7.81793 TIMING: 77500 CPU: 663.435, 0.00862651/step Wall: 663.435, 0.00862651/step, 0.0539157 hours remaining, 3778.648438 MB of memory in use. ENERGY: 77500 1859.3320 10293.2636 6880.5445 77.2212 -67664.0391 -699.3105 0.0000 0.0000 22033.5718 -27219.4163 311.3675 -49252.9882 -27017.6566 309.9813 -336.8640 -320.4407 311834.7451 -14.7663 -15.1945 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 -66.5848 353.705 75.2782 353.705 186.865 -292.617 75.2782 -292.617 -196.135 GPRESSURE: 78000 46.4691 452.08 3.20626 44.383 229.363 -389.9 -8.10542 -352.719 -333.263 PRESSAVG: 78000 -26.9527 -54.632 -61.8955 -54.632 33.6301 4.35743 -61.8955 4.35743 16.2769 GPRESSAVG: 78000 -27.6778 -55.323 -61.9736 -54.7443 35.514 3.67896 -65.1866 4.88963 15.9088 TIMING: 78000 CPU: 667.704, 0.00853968/step Wall: 667.704, 0.00853968/step, 0.0521869 hours remaining, 3778.648438 MB of memory in use. ENERGY: 78000 1889.5657 10486.6888 6919.1750 84.2645 -67795.5069 -634.1689 0.0000 0.0000 21991.8053 -27058.1765 310.7773 -49049.9818 -26912.3516 310.9028 -25.2849 -19.1435 311570.6879 7.6514 7.9150 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 260.162 -19.72 -159.757 -19.72 -177.03 42.0503 -159.757 42.0503 514.489 GPRESSURE: 78500 216.464 121.194 -222.57 -114.164 -85.9493 -41.1319 -82.652 118.31 439.538 PRESSAVG: 78500 -133.788 -47.2619 -24.9895 -47.2619 -65.2604 4.18231 -24.9895 4.18231 -2.66292 GPRESSAVG: 78500 -136.032 -49.2682 -22.6698 -46.6288 -64.1719 5.348 -27.706 3.72828 -2.97861 TIMING: 78500 CPU: 671.964, 0.0085199/step Wall: 671.964, 0.0085199/step, 0.0508827 hours remaining, 3784.648438 MB of memory in use. ENERGY: 78500 1854.4577 10384.0823 6850.5469 83.8155 -67826.2815 -467.7830 0.0000 0.0000 21959.8747 -27161.2873 310.3261 -49121.1621 -27009.5019 310.9025 199.2069 190.0173 311586.8909 -67.2371 -67.7275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 673.946 LDB: ============== END OF LOAD BALANCING =============== 673.946 LDB: =============== DONE WITH MIGRATION ================ 673.947 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 674.287 LDB: Largest compute 128 load 0.062343 is 20.9% of average load 0.298670 LDB: Average compute 0.010221 is 3.4% of average load 0.298670 LDB: TIME 674.29 LOAD: AVG 0.29867 MAX 0.32318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.65 MB LDB: TIME 674.292 LOAD: AVG 0.29867 MAX 0.32318 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.65 MB LDB: TIME 674.297 LOAD: AVG 0.29867 MAX 0.314816 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.65 MB LDB: ============== END OF LOAD BALANCING =============== 674.299 LDB: =============== DONE WITH MIGRATION ================ 674.301 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 113.186 170.379 159.284 170.379 -3.53559 -242.494 159.284 -242.494 719.362 GPRESSURE: 79000 140.876 286.092 199.047 324.177 -89.6324 -75.4364 272.142 -241.528 753.651 PRESSAVG: 79000 43.1003 -6.80671 -42.6623 -6.80671 7.83653 42.6477 -42.6623 42.6477 -17.6171 GPRESSAVG: 79000 44.4622 -3.31109 -42.0097 -5.36328 5.64204 41.9965 -41.2559 43.7101 -18.0638 TIMING: 79000 CPU: 676.233, 0.00853834/step Wall: 676.233, 0.00853834/step, 0.049807 hours remaining, 3784.648438 MB of memory in use. ENERGY: 79000 1882.2038 10395.1788 6883.2748 89.7225 -67691.7975 -584.8110 0.0000 0.0000 21985.3142 -27040.9144 310.6856 -49026.2286 -26862.3220 310.5432 276.3376 268.2985 312028.3871 11.1066 10.6801 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 -380.99 281.421 169.571 281.421 -80.9242 -561.99 169.571 -561.99 -279.977 GPRESSURE: 79500 -346.755 322.966 237.897 309.432 -3.09018 -428.984 211.795 -599.19 -342.85 PRESSAVG: 79500 -132.586 -9.15675 26.6424 -9.15675 -45.3978 -24.9825 26.6424 -24.9825 -15.4949 GPRESSAVG: 79500 -133.899 -8.74896 26.354 -7.586 -43.2875 -24.7682 25.9273 -25.2375 -16.6385 TIMING: 79500 CPU: 680.475, 0.00848321/step Wall: 680.475, 0.00848321/step, 0.0483072 hours remaining, 3784.648438 MB of memory in use. ENERGY: 79500 1846.5346 10301.3092 6883.1326 87.1802 -67592.6110 -669.2625 0.0000 0.0000 21892.7692 -27250.9477 309.3778 -49143.7169 -27197.0152 311.3916 -247.2972 -230.8985 311789.1417 -64.4930 -64.6083 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 -104.509 -313.423 371.275 -313.423 -464.907 -36.024 371.275 -36.024 -181.805 GPRESSURE: 80000 -159.402 -328.285 404.403 -309.063 -415.296 -26.9653 325.735 -138.707 -181.197 PRESSAVG: 80000 -173.942 20.9074 -10.1433 20.9074 -35.5957 26.8545 -10.1433 26.8545 -11.9869 GPRESSAVG: 80000 -174.381 21.2614 -10.7214 22.882 -35.1936 25.1452 -12.3019 25.8029 -10.5249 TIMING: 80000 CPU: 684.737, 0.00852325/step Wall: 684.737, 0.00852325/step, 0.0473514 hours remaining, 3784.648438 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 1938.6198 10440.0978 6928.9071 90.1749 -67685.8223 -686.2664 0.0000 0.0000 21706.7384 -27267.5507 306.7489 -48974.2891 -27276.3077 311.3248 -250.4072 -251.9651 311133.9309 -73.8415 -73.3664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 687.578 LDB: ============== END OF LOAD BALANCING =============== 687.578 LDB: =============== DONE WITH MIGRATION ================ 687.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 687.926 LDB: Largest compute 128 load 0.067784 is 22.7% of average load 0.298986 LDB: Average compute 0.010255 is 3.4% of average load 0.298986 LDB: TIME 687.929 LOAD: AVG 0.298986 MAX 0.323369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.65 MB LDB: TIME 687.932 LOAD: AVG 0.298986 MAX 0.323369 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.65 MB LDB: TIME 687.935 LOAD: AVG 0.298986 MAX 0.315388 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3784.65 MB LDB: ============== END OF LOAD BALANCING =============== 687.938 LDB: =============== DONE WITH MIGRATION ================ 687.94 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 -560.259 117.664 469.928 117.664 -196.07 562.293 469.928 562.293 53.8133 GPRESSURE: 80500 -323.508 -3.03276 369.74 190.386 -311.685 603.911 284.551 452.397 -3.27229 PRESSAVG: 80500 -102.619 -12.0373 33.4023 -12.0373 -74.9698 56.4927 33.4023 56.4927 -3.83308 GPRESSAVG: 80500 -101.986 -14.7752 32.6633 -10.4736 -76.2188 57.0983 37.7787 56.6694 -2.9326 TIMING: 80500 CPU: 689.021, 0.00856926/step Wall: 689.021, 0.00856926/step, 0.0464168 hours remaining, 3790.648438 MB of memory in use. ENERGY: 80500 1851.8522 10397.5182 6813.7270 73.8370 -67868.2628 -673.2655 0.0000 0.0000 21970.3057 -27434.2882 310.4735 -49404.5940 -27241.5525 310.1211 -234.1719 -212.8220 310196.1739 -60.4739 -60.3792 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 -159.318 69.7669 -267.746 69.7669 -100.25 126.535 -267.746 126.535 640.732 GPRESSURE: 81000 -146.718 10.9437 -305.36 -80.055 -138.544 22.5223 -204.923 125.961 706.742 PRESSAVG: 81000 -17.1161 -28.507 12.5334 -28.507 21.772 12.2852 12.5334 12.2852 2.01463 GPRESSAVG: 81000 -17.0857 -28.3448 14.5196 -29.5683 22.0759 11.1815 13.5101 13.8566 -0.497072 TIMING: 81000 CPU: 693.313, 0.00858423/step Wall: 693.313, 0.00858423/step, 0.0453057 hours remaining, 3790.648438 MB of memory in use. ENERGY: 81000 1844.1563 10296.0281 6839.2086 91.3558 -67900.5713 -527.0235 0.0000 0.0000 21815.3455 -27541.5005 308.2837 -49356.8460 -27410.6358 309.3342 127.0547 140.4934 310559.1070 2.2235 1.4977 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 30.0061 121.113 -189.829 121.113 -126.821 253.405 -189.829 253.405 -342.249 GPRESSURE: 81500 -218.019 238.669 -350.469 24.1404 110.288 248.067 -118.333 270.18 -240.886 PRESSAVG: 81500 -113.907 -39.7986 -5.45293 -39.7986 -126.171 -0.204144 -5.45293 -0.204144 -7.94865 GPRESSAVG: 81500 -112.877 -38.7532 -5.53662 -40.9837 -125.892 -1.02379 -4.54498 -0.513953 -8.93502 TIMING: 81500 CPU: 697.609, 0.00859065/step Wall: 697.609, 0.00859065/step, 0.0441464 hours remaining, 3790.648438 MB of memory in use. ENERGY: 81500 1842.2185 10345.1990 6914.0427 77.4221 -67873.8886 -586.5400 0.0000 0.0000 21961.3763 -27320.1700 310.3473 -49281.5464 -27172.7642 309.1724 -146.3546 -116.2055 311759.4146 -82.6756 -82.5682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 701.289 LDB: ============== END OF LOAD BALANCING =============== 701.289 LDB: =============== DONE WITH MIGRATION ================ 701.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 701.631 LDB: Largest compute 128 load 0.066624 is 22.3% of average load 0.299118 LDB: Average compute 0.010245 is 3.4% of average load 0.299118 LDB: TIME 701.633 LOAD: AVG 0.299118 MAX 0.326857 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.65 MB LDB: TIME 701.636 LOAD: AVG 0.299118 MAX 0.326857 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.65 MB LDB: TIME 701.639 LOAD: AVG 0.299118 MAX 0.315475 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.65 MB LDB: ============== END OF LOAD BALANCING =============== 701.641 LDB: =============== DONE WITH MIGRATION ================ 701.644 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 90.0405 426.34 347.618 426.34 133.159 -362.218 347.618 -362.218 1124.39 GPRESSURE: 82000 71.9651 323.162 310.615 468.503 304.74 -209.018 147.812 -214.26 1027.64 PRESSAVG: 82000 -67.4063 -15.9281 -22.4972 -15.9281 -65.4318 -13.6445 -22.4972 -13.6445 19.5569 GPRESSAVG: 82000 -68.5813 -17.4712 -24.2555 -16.203 -64.1816 -13.8176 -20.5443 -15.0446 19.1796 TIMING: 82000 CPU: 701.92, 0.00862217/step Wall: 701.92, 0.00862217/step, 0.0431109 hours remaining, 3790.648438 MB of memory in use. ENERGY: 82000 1847.9740 10334.6076 6920.4356 85.4662 -67938.7899 -470.7441 0.0000 0.0000 21844.2728 -27376.7779 308.6924 -49221.0506 -27338.7315 309.7136 449.1949 468.1149 310948.1885 -37.7604 -37.8611 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 374.457 249.46 -158.361 249.46 -338.934 -48.1309 -158.361 -48.1309 -491.001 GPRESSURE: 82500 365.685 223.33 66.8981 198.861 -361.123 -111.656 -138.47 140.466 -455.061 PRESSAVG: 82500 -75.6526 6.3881 -18.6641 6.3881 -23.9168 81.519 -18.6641 81.519 -7.99473 GPRESSAVG: 82500 -74.6 6.11647 -17.4771 7.11816 -24.9606 81.01 -18.5928 83.1819 -7.31218 TIMING: 82500 CPU: 706.197, 0.00855426/step Wall: 706.197, 0.00855426/step, 0.0415832 hours remaining, 3790.648438 MB of memory in use. ENERGY: 82500 1860.3326 10454.4749 6917.7415 79.1243 -67910.1737 -594.5446 0.0000 0.0000 22066.7522 -27126.2928 311.8364 -49193.0450 -26864.8062 309.9909 -151.8262 -150.1664 312541.4592 -35.8547 -35.6243 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 -231.601 43.3375 156.422 43.3375 -77.9055 89.3603 156.422 89.3603 -1013.45 GPRESSURE: 83000 -45.6161 88.7184 369.855 -36.1368 -132.499 89.2164 128.978 -87.652 -1070.01 PRESSAVG: 83000 -66.4547 23.4712 -35.4259 23.4712 -22.4421 12.8645 -35.4259 12.8645 3.0816 GPRESSAVG: 83000 -67.3098 22.5668 -37.7657 20.5157 -22.8447 13.4345 -36.4458 13.9745 4.97698 TIMING: 83000 CPU: 710.514, 0.00863469/step Wall: 710.514, 0.00863468/step, 0.0407749 hours remaining, 3790.648438 MB of memory in use. ENERGY: 83000 1900.5009 10306.7513 6869.2017 82.4232 -67450.1353 -841.6943 0.0000 0.0000 22114.1779 -27018.7746 312.5066 -49132.9526 -26752.7938 311.0891 -440.9870 -416.0412 312266.7727 -28.6051 -28.3925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 715.089 LDB: ============== END OF LOAD BALANCING =============== 715.089 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 715.091 LDB: ============= START OF LOAD BALANCING ============== 715.448 LDB: Largest compute 128 load 0.062662 is 20.9% of average load 0.299357 LDB: Average compute 0.010278 is 3.4% of average load 0.299357 LDB: TIME 715.45 LOAD: AVG 0.299357 MAX 0.343718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.65 MB LDB: TIME 715.453 LOAD: AVG 0.299357 MAX 0.343718 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.65 MB LDB: TIME 715.459 LOAD: AVG 0.299357 MAX 0.315747 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.65 MB LDB: ============== END OF LOAD BALANCING =============== 715.461 LDB: =============== DONE WITH MIGRATION ================ 715.464 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 294.526 150.31 -131.139 150.31 429.202 29.5236 -131.139 29.5236 262.275 GPRESSURE: 83500 244.995 -7.2072 -293.547 147.739 285.406 -34.884 -168.425 21.5788 377.401 PRESSAVG: 83500 43.7529 -42.9254 4.48754 -42.9254 91.472 -19.5356 4.48754 -19.5356 0.639015 GPRESSAVG: 83500 41.5008 -42.0938 2.18035 -40.4548 91.4192 -20.219 3.65332 -21.1114 0.617955 TIMING: 83500 CPU: 714.864, 0.00870017/step Wall: 714.864, 0.00870018/step, 0.0398758 hours remaining, 3790.648438 MB of memory in use. ENERGY: 83500 1920.3837 10368.1361 6907.8814 83.2975 -67797.3346 -568.1530 0.0000 0.0000 21813.4202 -27272.3686 308.2565 -49085.7888 -27208.0759 312.2243 328.6674 302.6007 311017.1190 45.2880 44.5127 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 60.9332 41.8238 122.338 41.8238 -154.973 -369.633 122.338 -369.633 -195.731 GPRESSURE: 84000 177.329 -44.2986 -13.8714 -39.1414 3.16017 -397.895 36.5982 -340.799 -326.793 PRESSAVG: 84000 120.405 -47.781 14.457 -47.781 18.5492 42.2553 14.457 42.2553 5.59899 GPRESSAVG: 84000 117.799 -48.6609 11.9963 -47.0203 19.3945 44.5528 16.9503 42.5144 4.24007 TIMING: 84000 CPU: 719.132, 0.00853615/step Wall: 719.132, 0.00853615/step, 0.0379384 hours remaining, 3790.648438 MB of memory in use. ENERGY: 84000 1846.4382 10363.0228 6897.3904 82.7823 -67754.2986 -576.9465 0.0000 0.0000 22042.1859 -27099.4253 311.4893 -49141.6112 -26897.5562 310.6782 -96.5901 -48.7679 310363.1207 48.1845 47.1447 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 109.32 27.3912 -483.946 27.3912 -117.357 151.021 -483.946 151.021 -42.7854 GPRESSURE: 84500 142.719 -75.4015 -259.214 -67.429 -33.9463 77.7519 -426.071 377.66 -160.21 PRESSAVG: 84500 31.6301 -49.683 40.8686 -49.683 45.7837 39.3272 40.8686 39.3272 10.9065 GPRESSAVG: 84500 32.4884 -47.9002 42.376 -48.3828 45.2031 40.4374 39.8777 39.0874 10.1455 TIMING: 84500 CPU: 723.396, 0.00852773/step Wall: 723.396, 0.00852774/step, 0.0367166 hours remaining, 3790.648438 MB of memory in use. ENERGY: 84500 1880.1688 10418.4181 6854.3842 77.2909 -67973.6437 -550.7634 0.0000 0.0000 21951.8940 -27342.2512 310.2133 -49294.1451 -27214.9023 310.8642 -16.9407 -17.1460 310746.9977 29.4401 29.2790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 728.754 LDB: ============== END OF LOAD BALANCING =============== 728.754 LDB: =============== DONE WITH MIGRATION ================ 728.756 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 729.094 LDB: Largest compute 128 load 0.065569 is 21.9% of average load 0.298993 LDB: Average compute 0.010241 is 3.4% of average load 0.298993 LDB: TIME 729.097 LOAD: AVG 0.298993 MAX 0.324782 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.65 MB LDB: TIME 729.099 LOAD: AVG 0.298993 MAX 0.324782 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.65 MB LDB: TIME 729.101 LOAD: AVG 0.298993 MAX 0.315288 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.65 MB LDB: ============== END OF LOAD BALANCING =============== 729.104 LDB: =============== DONE WITH MIGRATION ================ 729.106 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 -661.292 -137.282 -103.798 -137.282 363.468 -143.116 -103.798 -143.116 94.7698 GPRESSURE: 85000 -623.635 -75.9243 -151.616 -126.096 581.622 78.4629 170.209 -173.38 -126.628 PRESSAVG: 85000 39.6691 -32.5499 -0.362381 -32.5499 123.78 50.2355 -0.362381 50.2355 -6.51712 GPRESSAVG: 85000 39.0046 -31.2818 -1.3194 -34.7898 121.909 48.9931 0.35095 50.6928 -5.43149 TIMING: 85000 CPU: 727.646, 0.00849862/step Wall: 727.646, 0.00849862/step, 0.0354109 hours remaining, 3790.648438 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 1841.7486 10439.2685 6839.6517 82.1104 -67838.9903 -621.5783 0.0000 0.0000 22141.5008 -27116.2887 312.8927 -49257.7895 -26950.4120 310.4210 -67.6847 -56.2137 311880.5112 52.3106 51.8275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 212.354 -190.893 456.597 -190.893 277.739 -41.1749 456.597 -41.1749 -278.85 GPRESSURE: 85500 83.5867 -83.6015 327.997 -117.098 351.138 -71.5129 284.839 -110.713 -112.15 PRESSAVG: 85500 -88.1929 -56.5126 -21.4402 -56.5126 27.4945 -6.71243 -21.4402 -6.71243 -12.9629 GPRESSAVG: 85500 -87.5075 -55.5664 -23.0958 -55.7865 25.204 -5.95655 -22.6651 -6.28897 -11.9388 TIMING: 85500 CPU: 731.876, 0.00846078/step Wall: 731.876, 0.00846078/step, 0.0340781 hours remaining, 3790.648438 MB of memory in use. ENERGY: 85500 1862.5376 10352.8589 6851.5110 88.1541 -67904.1150 -625.8480 0.0000 0.0000 21945.9414 -27428.9600 310.1292 -49374.9014 -27238.3924 309.8837 70.4146 107.5249 310499.0392 -24.5538 -24.7474 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 -115.023 -35.8471 -354.57 -35.8471 493.411 -20.2596 -354.57 -20.2596 146.497 GPRESSURE: 86000 -170.1 16.6742 -447.094 52.9537 466.343 -77.2369 -205.569 68.0203 188.273 PRESSAVG: 86000 1.76506 -50.685 42.7887 -50.685 71.1856 29.0823 42.7887 29.0823 22.9184 GPRESSAVG: 86000 1.75308 -51.8423 43.4157 -49.6184 69.3537 31.5854 43.0483 29.2701 23.882 TIMING: 86000 CPU: 736.129, 0.00850583/step Wall: 736.129, 0.00850583/step, 0.0330782 hours remaining, 3790.648438 MB of memory in use. ENERGY: 86000 1893.7777 10464.6533 6824.4900 93.2833 -67925.4205 -578.9326 0.0000 0.0000 21797.0768 -27431.0720 308.0255 -49228.1489 -27379.4757 310.7464 174.9618 161.5053 310144.1487 31.9563 31.6629 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 742.373 26.586 159.976 26.586 8.57021 216.422 159.976 216.422 -783.518 GPRESSURE: 86500 805.492 238.522 247.625 23.9363 86.1471 323.315 229.086 172.987 -890.84 PRESSAVG: 86500 125.813 -58.7276 -57.9243 -58.7276 150.086 -23.7001 -57.9243 -23.7001 17.8391 GPRESSAVG: 86500 125.133 -58.0861 -57.06 -59.7623 150.517 -22.2912 -55.827 -24.2489 20.2652 TIMING: 86500 CPU: 740.545, 0.0088329/step Wall: 740.545, 0.00883291/step, 0.0331234 hours remaining, 3790.648438 MB of memory in use. ENERGY: 86500 1850.8108 10289.7809 6866.9474 72.3211 -67800.3011 -600.6681 0.0000 0.0000 22031.9146 -27289.1945 311.3441 -49321.1091 -27051.1991 310.5715 -10.8585 0.2663 310700.5580 97.9128 98.6386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 742.549 LDB: ============== END OF LOAD BALANCING =============== 742.549 LDB: =============== DONE WITH MIGRATION ================ 742.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 742.892 LDB: Largest compute 128 load 0.073625 is 24.5% of average load 0.300323 LDB: Average compute 0.010271 is 3.4% of average load 0.300323 LDB: TIME 742.896 LOAD: AVG 0.300323 MAX 0.325271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.65 MB LDB: TIME 742.897 LOAD: AVG 0.300323 MAX 0.325271 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.65 MB LDB: TIME 742.901 LOAD: AVG 0.300323 MAX 0.316324 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.65 MB LDB: ============== END OF LOAD BALANCING =============== 742.903 LDB: =============== DONE WITH MIGRATION ================ 742.905 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 -629.935 213.586 -17.0468 213.586 308.829 226.794 -17.0468 226.794 557.355 GPRESSURE: 87000 -589.865 253.579 -81.7773 315.397 168.482 28.7894 -10.956 31.1471 648.876 PRESSAVG: 87000 10.2299 -35.2653 -13.9211 -35.2653 -0.463994 62.3895 -13.9211 62.3895 -10.4064 GPRESSAVG: 87000 10.9743 -35.1519 -15.3234 -32.9797 0.201794 60.6814 -11.6727 62.7615 -9.86729 TIMING: 87000 CPU: 744.829, 0.00856757/step Wall: 744.829, 0.00856757/step, 0.0309384 hours remaining, 3790.648438 MB of memory in use. ENERGY: 87000 1880.6532 10415.6823 6897.2692 104.3122 -67882.5695 -683.5986 0.0000 0.0000 22072.1330 -27196.1182 311.9125 -49268.2512 -26989.5892 309.8019 78.7497 75.8313 311570.0676 -0.2135 0.4363 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 -684.597 139.756 479.669 139.756 -575.13 279.207 479.669 279.207 -753.452 GPRESSURE: 87500 -577.929 166.938 584.845 123.482 -507.631 13.6458 340.06 296.16 -717.353 PRESSAVG: 87500 -71.2811 10.4643 6.58824 10.4643 -95.1967 53.1529 6.58824 53.1529 -6.46843 GPRESSAVG: 87500 -70.9724 9.1842 6.46646 11.3737 -94.9391 53.0771 4.77132 52.8352 -7.35785 TIMING: 87500 CPU: 749.116, 0.0085726/step Wall: 749.116, 0.0085726/step, 0.029766 hours remaining, 3790.648438 MB of memory in use. ENERGY: 87500 1942.2573 10541.0451 6830.0228 91.8307 -67870.3418 -808.2203 0.0000 0.0000 22177.1818 -27096.2244 313.3970 -49273.4062 -26776.2330 310.9281 -671.0599 -600.9709 311364.4862 -57.6487 -57.7565 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 -614.001 92.0579 155.292 92.0579 304.159 -115.102 155.292 -115.102 -737.474 GPRESSURE: 88000 -603.445 225.151 184.938 149.072 205.774 -181.791 163.671 -246.39 -669.393 PRESSAVG: 88000 -15.1539 24.7381 70.7544 24.7381 -91.4221 -54.0813 70.7544 -54.0813 16.3313 GPRESSAVG: 88000 -15.3851 23.0505 69.6819 25.5817 -90.829 -55.4171 72.5568 -52.9839 16.4771 TIMING: 88000 CPU: 753.38, 0.00852989/step Wall: 753.38, 0.00852989/step, 0.028433 hours remaining, 3790.648438 MB of memory in use. ENERGY: 88000 1928.2480 10459.5103 6864.5196 77.8527 -67795.6525 -638.2102 0.0000 0.0000 21955.0804 -27148.6517 310.2583 -49103.7321 -27044.6638 312.0124 -349.1053 -355.6880 311652.3511 -30.0816 -29.9123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 756.212 LDB: ============== END OF LOAD BALANCING =============== 756.212 LDB: =============== DONE WITH MIGRATION ================ 756.213 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 756.553 LDB: Largest compute 128 load 0.071826 is 24.0% of average load 0.298666 LDB: Average compute 0.010232 is 3.4% of average load 0.298666 LDB: TIME 756.556 LOAD: AVG 0.298666 MAX 0.325184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.65 MB LDB: TIME 756.558 LOAD: AVG 0.298666 MAX 0.325184 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3790.65 MB LDB: TIME 756.562 LOAD: AVG 0.298666 MAX 0.314865 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3790.65 MB LDB: ============== END OF LOAD BALANCING =============== 756.565 LDB: =============== DONE WITH MIGRATION ================ 756.568 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 145.388 305.131 48.9415 305.131 -279.673 254.682 48.9415 254.682 216.594 GPRESSURE: 88500 210.261 155.506 14.0568 315.844 -212.994 255.024 -231.043 272.261 249.058 PRESSAVG: 88500 -45.163 -7.47387 59.7358 -7.47387 -70.3445 -35.9113 59.7358 -35.9113 7.85158 GPRESSAVG: 88500 -43.6736 -6.84858 58.7055 -6.7491 -69.7901 -35.7903 60.5569 -34.5145 9.53442 TIMING: 88500 CPU: 757.637, 0.0085132/step Wall: 757.637, 0.0085132/step, 0.0271949 hours remaining, 3790.648438 MB of memory in use. ENERGY: 88500 1822.2185 10323.4131 6834.8643 76.4094 -67618.5788 -685.5198 0.0000 0.0000 22013.1405 -27234.0529 311.0788 -49247.1935 -27123.3301 311.6306 27.4362 82.1083 311520.8764 -35.8853 -34.6431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 -40.2622 113.608 570.697 113.608 -285.747 -268.725 570.697 -268.725 -343.235 GPRESSURE: 89000 38.9804 -1.13074 391.361 257.771 -206.96 -295.081 428.24 -333.455 -369.153 PRESSAVG: 89000 -60.9624 5.17715 -18.4382 5.17715 -92.21 -7.79943 -18.4382 -7.79943 9.29452 GPRESSAVG: 89000 -60.7451 5.14104 -19.2266 4.92396 -92.2948 -5.50609 -19.5032 -8.27789 10.7964 TIMING: 89000 CPU: 761.841, 0.00840871/step Wall: 761.841, 0.00840871/step, 0.0256933 hours remaining, 3790.648438 MB of memory in use. ENERGY: 89000 1901.5538 10326.8665 6886.9297 85.7347 -67793.2743 -517.5683 0.0000 0.0000 21978.2581 -27131.4999 310.5859 -49109.7580 -26920.9756 310.4176 -223.0815 -179.0442 310593.9594 -47.9593 -47.4145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 -29.3184 275.915 282.047 275.915 125.469 41.7357 282.047 41.7357 279.203 GPRESSURE: 89500 -42.5344 226.369 362.723 245.836 126.443 -131.077 288.564 165.887 369.977 PRESSAVG: 89500 -85.634 25.7353 74.0856 25.7353 -181.754 -25.2201 74.0856 -25.2201 -14.4425 GPRESSAVG: 89500 -87.5992 24.4485 71.9886 27.6607 -182.927 -25.418 77.2437 -25.2603 -15.0853 TIMING: 89500 CPU: 766.089, 0.00849426/step Wall: 766.089, 0.00849426/step, 0.0247749 hours remaining, 3790.648438 MB of memory in use. ENERGY: 89500 1852.1705 10284.8741 6822.9094 88.7820 -67763.1720 -626.0806 0.0000 0.0000 22098.5417 -27241.9749 312.2857 -49340.5166 -26948.7637 310.6516 125.1181 151.2954 312008.3984 -93.9434 -95.2040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 769.752 LDB: ============== END OF LOAD BALANCING =============== 769.752 LDB: =============== DONE WITH MIGRATION ================ 769.753 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 770.094 LDB: Largest compute 128 load 0.071538 is 23.9% of average load 0.298758 LDB: Average compute 0.010232 is 3.4% of average load 0.298758 LDB: TIME 770.097 LOAD: AVG 0.298758 MAX 0.32584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.65 MB LDB: TIME 770.099 LOAD: AVG 0.298758 MAX 0.32584 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3790.65 MB LDB: TIME 770.104 LOAD: AVG 0.298758 MAX 0.314964 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3790.65 MB LDB: ============== END OF LOAD BALANCING =============== 770.106 LDB: =============== DONE WITH MIGRATION ================ 770.108 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 -354.565 -57.8011 -116.403 -57.8011 -30.3538 -142.04 -116.403 -142.04 81.5802 GPRESSURE: 90000 -222.322 24.091 -140.795 -40.9001 -136.853 -35.9931 -106.658 2.75769 79.3353 PRESSAVG: 90000 -12.4399 -0.325358 97.1076 -0.325358 10.54 0.254739 97.1076 0.254739 -8.18378 GPRESSAVG: 90000 -11.7261 0.531542 96.1602 3.538 12.2809 0.506936 97.9823 -1.39933 -9.76187 TIMING: 90000 CPU: 770.326, 0.00847556/step Wall: 770.326, 0.00847556/step, 0.0235432 hours remaining, 3790.648438 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 1900.5561 10354.6552 6830.3531 87.9939 -67599.2116 -680.9475 0.0000 0.0000 21905.4609 -27201.1398 309.5571 -49106.6007 -27113.1590 310.7248 -101.1128 -93.2800 311020.5868 -3.3612 -3.0690 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 -109.182 103.938 737.032 103.938 -753.225 -128.719 737.032 -128.719 28.6042 GPRESSURE: 90500 -130.587 -116.134 701.063 110.485 -751.764 -177.136 522.543 -157.087 78.2002 PRESSAVG: 90500 32.2419 0.953648 111.3 0.953648 70.2017 0.328331 111.3 0.328331 32.8817 GPRESSAVG: 90500 32.1976 0.626313 111.045 1.6241 68.5413 0.0429497 108.819 2.99489 33.7912 TIMING: 90500 CPU: 774.557, 0.00846182/step Wall: 774.557, 0.00846182/step, 0.0223298 hours remaining, 3790.648438 MB of memory in use. ENERGY: 90500 1890.8673 10413.2554 6858.3079 89.2458 -67738.8651 -629.1800 0.0000 0.0000 21832.2778 -27284.0908 308.5229 -49116.3686 -27150.3735 310.6442 -277.9342 -268.0506 310769.4777 45.1084 44.8434 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 -100.96 134.27 -149.794 134.27 -46.4706 -511.016 -149.794 -511.016 -102.001 GPRESSURE: 91000 74.8351 167.338 14.8298 31.3071 3.94599 -360.147 -264.961 -434.754 -260.526 PRESSAVG: 91000 10.7961 -45.8565 17.674 -45.8565 90.4021 14.6072 17.674 14.6072 -11.498 GPRESSAVG: 91000 12.6939 -47.9677 17.9931 -45.4482 91.0775 14.3831 16.2704 14.9987 -12.1244 TIMING: 91000 CPU: 778.793, 0.00847199/step Wall: 778.793, 0.00847199/step, 0.02118 hours remaining, 3790.648438 MB of memory in use. ENERGY: 91000 1899.3432 10442.6465 6839.1165 90.2200 -67403.7257 -751.4549 0.0000 0.0000 21771.1695 -27112.6850 307.6594 -48883.8545 -27037.6596 310.1994 -83.1440 -60.5815 311830.6750 29.9001 30.5490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 783.3 LDB: ============== END OF LOAD BALANCING =============== 783.3 LDB: =============== DONE WITH MIGRATION ================ 783.301 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 783.637 LDB: Largest compute 128 load 0.060197 is 20.2% of average load 0.298696 LDB: Average compute 0.010222 is 3.4% of average load 0.298696 LDB: TIME 783.641 LOAD: AVG 0.298696 MAX 0.324131 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.65 MB LDB: TIME 783.642 LOAD: AVG 0.298696 MAX 0.324131 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3790.65 MB LDB: TIME 783.646 LOAD: AVG 0.298696 MAX 0.314704 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3790.65 MB LDB: ============== END OF LOAD BALANCING =============== 783.649 LDB: =============== DONE WITH MIGRATION ================ 783.651 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 -215.125 -87.0335 -258.743 -87.0335 -16.8373 -172.356 -258.743 -172.356 -611.932 GPRESSURE: 91500 -244.635 -37.0024 -229.484 -100.656 -109.035 27.9076 -242.499 -225.556 -427.362 PRESSAVG: 91500 -94.0835 -8.03661 20.6319 -8.03661 -28.2315 -5.02428 20.6319 -5.02428 1.44477 GPRESSAVG: 91500 -93.1161 -8.72464 20.0918 -7.83125 -28.5833 -5.06684 20.8337 -6.08786 3.2438 TIMING: 91500 CPU: 783.032, 0.00847761/step Wall: 783.032, 0.00847761/step, 0.0200166 hours remaining, 3796.648438 MB of memory in use. ENERGY: 91500 1890.4623 10362.0646 6815.9271 71.1318 -67615.2724 -626.1385 0.0000 0.0000 22107.0651 -26994.7601 312.4061 -49101.8252 -26799.1192 311.5765 -281.2982 -260.3441 311092.2745 -40.2901 -39.4852 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 527.608 176.087 4.33943 176.087 -135.903 76.2933 4.33943 76.2933 7.32255 GPRESSURE: 92000 566.457 67.4049 117.002 21.9464 -121.583 -67.9177 -149.906 -27.3423 -1.25959 PRESSAVG: 92000 -151.87 11.3003 25.6233 11.3003 -90.8377 17.8061 25.6233 17.8061 -4.36338 GPRESSAVG: 92000 -154.093 10.6921 26.906 10.9975 -89.0165 17.0415 26.9864 17.7548 -5.27088 TIMING: 92000 CPU: 787.257, 0.0084502/step Wall: 787.257, 0.0084502/step, 0.0187782 hours remaining, 3796.648438 MB of memory in use. ENERGY: 92000 1824.5957 10313.6834 6815.5847 96.0982 -67606.4760 -750.3735 0.0000 0.0000 21808.1091 -27498.7784 308.1814 -49306.8875 -27333.1181 309.3342 133.0094 147.8716 311256.0631 -82.3569 -82.7933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -111.163 -321.526 374.629 -321.526 -65.4432 -119.355 374.629 -119.355 -170.253 GPRESSURE: 92500 -115.964 -281.777 309.39 -308.14 35.3081 2.65207 79.4771 -183.61 -158.588 PRESSAVG: 92500 6.6053 -48.4499 -28.1555 -48.4499 -36.6965 29.305 -28.1555 29.305 -0.0847807 GPRESSAVG: 92500 6.98452 -48.7898 -28.4575 -49.7168 -36.6439 31.6146 -27.5957 24.9686 0.650768 TIMING: 92500 CPU: 791.476, 0.0084383/step Wall: 791.476, 0.0084383/step, 0.0175798 hours remaining, 3796.648438 MB of memory in use. ENERGY: 92500 1808.8411 10346.6602 6865.1146 76.6709 -67793.8707 -703.3257 0.0000 0.0000 21988.5154 -27411.3943 310.7308 -49399.9097 -27199.9150 308.9542 -115.6199 -79.7481 310994.3628 -10.0587 -9.6695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 796.855 LDB: ============== END OF LOAD BALANCING =============== 796.855 LDB: =============== DONE WITH MIGRATION ================ 796.856 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 797.193 LDB: Largest compute 128 load 0.068340 is 22.8% of average load 0.299484 LDB: Average compute 0.010259 is 3.4% of average load 0.299484 LDB: TIME 797.196 LOAD: AVG 0.299484 MAX 0.32636 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.65 MB LDB: TIME 797.198 LOAD: AVG 0.299484 MAX 0.32636 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3796.65 MB LDB: TIME 797.201 LOAD: AVG 0.299484 MAX 0.315896 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3796.65 MB LDB: ============== END OF LOAD BALANCING =============== 797.203 LDB: =============== DONE WITH MIGRATION ================ 797.205 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 -470.112 -175.71 36.1059 -175.71 76.2255 369.903 36.1059 369.903 -350.267 GPRESSURE: 93000 -375.585 -224.828 -4.77004 72.1595 107.173 146.693 124.293 95.3793 -343.271 PRESSAVG: 93000 -4.99981 -42.5298 13.9595 -42.5298 -18.5031 -37.1924 13.9595 -37.1924 -4.45332 GPRESSAVG: 93000 -3.57341 -44.0172 15.2694 -41.4697 -19.0052 -39.828 15.0108 -34.7195 -3.98502 TIMING: 93000 CPU: 795.779, 0.00860621/step Wall: 795.779, 0.00860621/step, 0.0167343 hours remaining, 3802.648438 MB of memory in use. ENERGY: 93000 1833.2962 10272.4683 6819.6402 87.3619 -67656.2270 -745.6374 0.0000 0.0000 22025.0381 -27364.0597 311.2469 -49389.0979 -27170.0170 309.3885 -248.0510 -203.8945 310186.7906 -9.3188 -8.8545 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 374.961 19.3433 -92.0309 19.3433 -480.404 546.176 -92.0309 546.176 122.99 GPRESSURE: 93500 251.501 -94.4615 -31.5145 -102.955 -312.576 680.669 -311.167 533.63 121.602 PRESSAVG: 93500 -16.0832 -26.123 18.1031 -26.123 -90.2106 23.9978 18.1031 23.9978 9.48362 GPRESSAVG: 93500 -17.0889 -27.0715 16.7238 -26.0601 -89.9626 24.288 19.275 24.3107 10.201 TIMING: 93500 CPU: 800.017, 0.00847465/step Wall: 800.017, 0.00847465/step, 0.0153015 hours remaining, 3802.648438 MB of memory in use. ENERGY: 93500 1869.8579 10329.9544 6825.1068 89.4727 -67697.2910 -710.2395 0.0000 0.0000 21762.8646 -27530.2741 307.5420 -49293.1387 -27455.8824 308.9544 5.8488 20.1754 311420.1085 -32.2701 -32.2835 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 -382.781 -103.178 -255.731 -103.178 -542.139 -99.1635 -255.731 -99.1635 -123.57 GPRESSURE: 94000 -355.118 -190.316 -239.522 97.4538 -433.741 -93.8776 -98.688 -2.44824 -115.84 PRESSAVG: 94000 -40.0036 28.4609 33.4515 28.4609 -112.731 -8.80089 33.4515 -8.80089 -7.87717 GPRESSAVG: 94000 -39.6729 27.515 32.5771 28.6963 -112.255 -9.98553 34.8147 -7.67142 -6.66835 TIMING: 94000 CPU: 804.25, 0.00846602/step Wall: 804.25, 0.00846602/step, 0.01411 hours remaining, 3802.648438 MB of memory in use. ENERGY: 94000 1841.7302 10388.3647 6874.0567 79.4904 -67662.6252 -779.9784 0.0000 0.0000 21939.4762 -27319.4855 310.0378 -49258.9617 -27062.5709 309.8048 -349.4967 -301.5664 310867.9744 -53.5372 -52.8655 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 591.749 58.2407 14.713 58.2407 502.773 -274.563 14.713 -274.563 439.127 GPRESSURE: 94500 483.942 -73.7671 66.4095 121.97 610.676 -155.087 -291.782 -64.1521 511.09 PRESSAVG: 94500 -30.8364 0.764144 -10.2388 0.764144 -63.1413 21.0515 -10.2388 21.0515 11.3086 GPRESSAVG: 94500 -32.1145 2.01222 -11.3445 0.193937 -61.3975 19.8152 -9.22433 20.8964 10.2789 TIMING: 94500 CPU: 808.481, 0.0084633/step Wall: 808.481, 0.0084633/step, 0.01293 hours remaining, 3802.648438 MB of memory in use. ENERGY: 94500 1872.0290 10280.2119 6877.7067 79.4066 -67914.2761 -492.2473 0.0000 0.0000 21933.4882 -27363.6810 309.9532 -49297.1692 -27199.5039 310.3114 511.2161 535.2356 310727.9033 -27.5564 -27.7444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 810.463 LDB: ============== END OF LOAD BALANCING =============== 810.463 LDB: =============== DONE WITH MIGRATION ================ 810.464 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 810.803 LDB: Largest compute 128 load 0.071954 is 23.9% of average load 0.300493 LDB: Average compute 0.010259 is 3.4% of average load 0.300493 LDB: TIME 810.806 LOAD: AVG 0.300493 MAX 0.326624 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.65 MB LDB: TIME 810.808 LOAD: AVG 0.300493 MAX 0.326624 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3802.65 MB LDB: TIME 810.81 LOAD: AVG 0.300493 MAX 0.316827 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3802.65 MB LDB: ============== END OF LOAD BALANCING =============== 810.813 LDB: =============== DONE WITH MIGRATION ================ 810.815 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 49.9775 -98.6131 272.102 -98.6131 252.138 198.943 272.102 198.943 -175.887 GPRESSURE: 95000 104.362 -32.2893 343.44 10.7479 212.642 138.811 284.358 96.5499 -184.757 PRESSAVG: 95000 8.14665 -86.288 30.0777 -86.288 -7.58516 25.9615 30.0777 25.9615 27.5295 GPRESSAVG: 95000 7.06391 -86.2072 29.3341 -86.1675 -6.33538 26.5264 30.1842 25.6174 25.6133 TIMING: 95000 CPU: 812.788, 0.00861246/step Wall: 812.788, 0.00861246/step, 0.0119618 hours remaining, 3802.648438 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 1925.3067 10264.1822 6850.6129 90.2065 -67767.3632 -643.4060 0.0000 0.0000 21984.3933 -27296.0676 310.6726 -49280.4609 -27089.4383 309.6878 42.0762 44.0825 310651.3527 9.3637 8.7806 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 -75.7356 -13.4233 -257.794 -13.4233 83.1487 -163.131 -257.794 -163.131 362.722 GPRESSURE: 95500 -108.319 -83.0836 -271.652 32.6162 61.985 -161.166 -181.797 -153.151 473.558 PRESSAVG: 95500 -18.8885 -24.95 16.9437 -24.95 -63.7519 -47.9728 16.9437 -47.9728 -13.7078 GPRESSAVG: 95500 -17.0475 -25.074 19.3842 -26.4415 -62.115 -49.9843 15.0201 -47.2124 -13.935 TIMING: 95500 CPU: 817.058, 0.00853994/step Wall: 817.058, 0.00853994/step, 0.0106749 hours remaining, 3802.648438 MB of memory in use. ENERGY: 95500 1806.5152 10240.9732 6881.3678 94.4796 -67754.2788 -589.5116 0.0000 0.0000 21845.2667 -27475.1878 308.7065 -49320.4545 -27407.6910 309.9238 123.3784 142.4081 310859.0031 -32.1161 -31.0325 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 -209.743 158.423 76.1463 158.423 -97.1531 -2.79204 76.1463 -2.79204 -446.032 GPRESSURE: 96000 -57.8595 266.102 -45.5703 -20.6198 -154.556 93.1397 97.0185 -60.0314 -479.087 PRESSAVG: 96000 19.3422 -19.1652 -19.1957 -19.1652 -52.4956 5.41858 -19.1957 5.41858 10.5024 GPRESSAVG: 96000 17.969 -20.7232 -19.9228 -19.1685 -50.5458 6.16334 -17.8788 3.92134 8.69177 TIMING: 96000 CPU: 821.359, 0.00860302/step Wall: 821.359, 0.00860302/step, 0.00955891 hours remaining, 3802.648438 MB of memory in use. ENERGY: 96000 1826.7302 10316.8630 6880.3006 95.5982 -67800.2609 -634.9449 0.0000 0.0000 21948.7690 -27366.9448 310.1691 -49315.7138 -27144.3229 309.4683 -250.9759 -230.5005 311844.0920 -7.5504 -7.9617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 824.217 LDB: ============== END OF LOAD BALANCING =============== 824.217 LDB: =============== DONE WITH MIGRATION ================ 824.218 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 824.565 LDB: Largest compute 128 load 0.074081 is 24.8% of average load 0.298873 LDB: Average compute 0.010246 is 3.4% of average load 0.298873 LDB: TIME 824.568 LOAD: AVG 0.298873 MAX 0.332576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.65 MB LDB: TIME 824.57 LOAD: AVG 0.298873 MAX 0.332576 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3802.65 MB LDB: TIME 824.573 LOAD: AVG 0.298873 MAX 0.315309 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3802.65 MB LDB: ============== END OF LOAD BALANCING =============== 824.576 LDB: =============== DONE WITH MIGRATION ================ 824.577 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 -410.44 -430.218 -93.3944 -430.218 76.0112 418.183 -93.3944 418.183 -184.279 GPRESSURE: 96500 -354.766 -431.972 -115.666 -454.387 -37.0888 306.771 31.4971 719.593 -53.9899 PRESSAVG: 96500 30.5857 -43.6125 -36.6719 -43.6125 -43.2402 -4.09948 -36.6719 -4.09948 -3.30698 GPRESSAVG: 96500 31.4791 -43.1051 -37.4631 -43.6378 -43.8743 -5.48763 -35.7515 -0.597151 -3.71973 TIMING: 96500 CPU: 825.672, 0.00862619/step Wall: 825.672, 0.00862619/step, 0.00838657 hours remaining, 3802.648438 MB of memory in use. ENERGY: 96500 1817.5517 10420.3182 6856.5101 84.8935 -67938.5042 -624.5372 0.0000 0.0000 21869.1958 -27514.5721 309.0446 -49383.7679 -27363.6707 309.6958 -172.9027 -148.6148 310651.6657 -5.3205 -5.3716 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 -374.779 143.022 83.1954 143.022 -826.398 -254.893 83.1954 -254.893 -391.925 GPRESSURE: 97000 -374.872 246.393 119.954 104.469 -781.822 -167.832 58.5363 -235.587 -313.347 PRESSAVG: 97000 -57.6162 -1.91452 3.88741 -1.91452 -123.238 -70.451 3.88741 -70.451 -6.90077 GPRESSAVG: 97000 -55.9946 -2.86432 5.57307 -2.45892 -123.264 -69.174 4.29502 -72.034 -5.65084 TIMING: 97000 CPU: 829.942, 0.00853927/step Wall: 829.942, 0.00853927/step, 0.00711606 hours remaining, 3802.648438 MB of memory in use. ENERGY: 97000 1879.4241 10397.1617 6868.2327 95.4365 -67849.0155 -677.8928 0.0000 0.0000 21826.3054 -27460.3480 308.4385 -49286.6533 -27240.8270 309.0692 -531.0339 -490.0134 311044.1205 -62.5850 -61.6366 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 -92.781 -88.7013 70.5832 -88.7013 120.852 176.225 70.5832 176.225 -240.355 GPRESSURE: 97500 -140.819 -181 204.951 -241.825 67.345 21.1507 180.379 341.881 -151.831 PRESSAVG: 97500 -27.9751 -25.3132 14.6284 -25.3132 -0.924441 -4.7463 14.6284 -4.7463 2.59081 GPRESSAVG: 97500 -27.9519 -25.565 15.0705 -26.4105 0.0107682 -6.26519 15.8037 -3.82823 3.25252 TIMING: 97500 CPU: 834.245, 0.00860735/step Wall: 834.245, 0.00860735/step, 0.00597733 hours remaining, 3802.648438 MB of memory in use. ENERGY: 97500 1843.4526 10421.0967 6935.9888 92.4529 -67735.5956 -683.5728 0.0000 0.0000 21967.4701 -27158.7074 310.4334 -49126.1775 -26896.5561 309.6397 -70.7614 -75.1016 311720.1209 -8.7696 -8.2296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 837.937 LDB: ============== END OF LOAD BALANCING =============== 837.937 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 837.939 LDB: ============= START OF LOAD BALANCING ============== 838.282 LDB: Largest compute 128 load 0.067160 is 22.5% of average load 0.298674 LDB: Average compute 0.010215 is 3.4% of average load 0.298674 LDB: TIME 838.286 LOAD: AVG 0.298674 MAX 0.332985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.65 MB LDB: TIME 838.288 LOAD: AVG 0.298674 MAX 0.332985 PROXIES: TOTAL 1116 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3802.65 MB LDB: TIME 838.293 LOAD: AVG 0.298674 MAX 0.315089 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3802.65 MB LDB: ============== END OF LOAD BALANCING =============== 838.296 LDB: =============== DONE WITH MIGRATION ================ 838.297 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 -138.472 -20.7532 -17.0624 -20.7532 -645.484 -227.237 -17.0624 -227.237 -598.964 GPRESSURE: 98000 -212.829 118.534 -130.956 19.2647 -473.33 -87.4973 27.9812 -184.995 -647.205 PRESSAVG: 98000 -22.5851 -53.6756 1.83676 -53.6756 -81.9982 -64.6868 1.83676 -64.6868 3.00344 GPRESSAVG: 98000 -23.6297 -55.0983 3.68761 -53.8272 -80.9608 -63.9767 1.7093 -64.6913 3.35635 TIMING: 98000 CPU: 838.526, 0.00856122/step Wall: 838.526, 0.00856122/step, 0.00475623 hours remaining, 3802.648438 MB of memory in use. ENERGY: 98000 1894.3876 10290.1346 6848.2452 75.6407 -67738.0784 -587.9141 0.0000 0.0000 21968.2086 -27249.3757 310.4438 -49217.5844 -27053.6864 309.9326 -460.9731 -444.4546 312794.5594 -33.8599 -33.7447 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 -144.063 387.43 46.4281 387.43 86.256 196.006 46.4281 196.006 521.729 GPRESSURE: 98500 -50.8464 305.71 114.228 267.515 140.799 176.514 14.5449 19.8409 449.483 PRESSAVG: 98500 -62.4633 -45.9667 9.59051 -45.9667 -81.9751 -50.6389 9.59051 -50.6389 8.62328 GPRESSAVG: 98500 -61.3347 -47.6211 9.15514 -48.0744 -83.3599 -50.0707 11.1745 -50.0001 8.13647 TIMING: 98500 CPU: 842.78, 0.00850767/step Wall: 842.78, 0.00850767/step, 0.00354486 hours remaining, 3802.648438 MB of memory in use. ENERGY: 98500 1850.3852 10408.4035 6858.5432 89.9864 -67876.5396 -602.5493 0.0000 0.0000 21945.7377 -27326.0329 310.1263 -49271.7706 -27165.8739 310.3434 154.6404 179.8118 311043.5200 -45.2717 -45.5194 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 -437.006 -201.561 -75.1389 -201.561 142.061 256.221 -75.1389 256.221 -835.161 GPRESSURE: 99000 -372.221 -169.893 -143.403 -78.2944 205.893 108.206 240.042 195.447 -933.596 PRESSAVG: 99000 -111.468 -13.2643 10.7549 -13.2643 -59.9379 -0.239525 10.7549 -0.239525 -3.787 GPRESSAVG: 99000 -109.744 -15.1088 10.1815 -11.7978 -60.2584 -0.467076 9.83947 0.941746 -3.48061 TIMING: 99000 CPU: 847.006, 0.00845122/step Wall: 847.006, 0.00845122/step, 0.00234756 hours remaining, 3802.648438 MB of memory in use. ENERGY: 99000 1854.0813 10290.7324 6932.0966 71.9612 -67677.1047 -707.0105 0.0000 0.0000 22020.9991 -27214.2446 311.1899 -49235.2438 -27002.2918 308.8938 -376.7022 -366.6410 312461.6666 -58.3976 -57.8277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 851.504 LDB: ============== END OF LOAD BALANCING =============== 851.504 LDB: =============== DONE WITH MIGRATION ================ 851.505 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 851.842 LDB: Largest compute 128 load 0.063770 is 21.4% of average load 0.297693 LDB: Average compute 0.010226 is 3.4% of average load 0.297693 LDB: TIME 851.845 LOAD: AVG 0.297693 MAX 0.326107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.65 MB LDB: TIME 851.848 LOAD: AVG 0.297693 MAX 0.326107 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3802.65 MB LDB: TIME 851.851 LOAD: AVG 0.297693 MAX 0.314048 PROXIES: TOTAL 1117 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3802.65 MB LDB: ============== END OF LOAD BALANCING =============== 851.854 LDB: =============== DONE WITH MIGRATION ================ 851.856 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 333.404 -275.935 117.42 -275.935 136.675 -214.491 117.42 -214.491 -160.045 GPRESSURE: 99500 392.926 -278.818 -42.6833 -31.2837 96.858 -79.0953 158.637 -63.4037 -139.924 PRESSAVG: 99500 -86.2476 -36.6716 -19.1107 -36.6716 -25.4607 -22.9361 -19.1107 -22.9361 -3.61898 GPRESSAVG: 99500 -86.7206 -36.6332 -17.6812 -36.2922 -25.0356 -24.1072 -19.1198 -22.1021 -5.42317 TIMING: 99500 CPU: 851.251, 0.00849163/step Wall: 851.251, 0.00849163/step, 0.00117939 hours remaining, 3802.648438 MB of memory in use. ENERGY: 99500 1817.2191 10201.6387 6836.4490 86.6697 -67982.5695 -377.1673 0.0000 0.0000 21805.9463 -27611.8141 308.1508 -49417.7604 -27592.5404 309.9748 103.3449 116.6198 310309.3260 -38.4425 -39.0598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -370.762 119.78 268.978 119.78 -131.532 249.48 268.978 249.48 166.394 GPRESSURE: 100000 -243.222 386.32 205.004 201.888 -177.875 262.243 144.014 291.986 152.782 PRESSAVG: 100000 6.88949 -25.3444 -45.1953 -25.3444 -171.403 17.4931 -45.1953 17.4931 3.66978 GPRESSAVG: 100000 6.32628 -25.2489 -43.8945 -28.0377 -169.517 16.2638 -45.4345 16.4685 3.3881 TIMING: 100000 CPU: 855.476, 0.00844934/step Wall: 855.476, 0.00844934/step, 0 hours remaining, 3802.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 1928.0441 10272.0328 6820.4700 86.2028 -67821.1882 -555.3684 0.0000 0.0000 21988.1585 -27281.6483 310.7258 -49269.8068 -27030.3549 308.7246 -111.9666 -89.4383 311599.8953 -53.6147 -53.2676 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: 857.562561 CPUTime: 857.562561 Memory: 3802.648438 MB End of program Application 6219019 resources: utime ~109378s, stime ~454s, Rss ~45224, inblocks ~111753, outblocks ~946284