Charm++> Running on MPI version: 2.2 Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) Charm++> Running on non-SMP mode Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 4 unique compute nodes (32-way SMP). Info: NAMD 2.9 for CRAY-XT-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60400 for mpi-crayxt Info: Built Wed May 16 12:35:33 CEST 2012 by eithor on hexagon-2 Info: 1 NAMD 2.9 CRAY-XT-MPI 128 nid01087 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0810802 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil2.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128_2 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 84.0457 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil2.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil2.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil2 Info: RESTART FILENAME equil2 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0.000783504 0.000148621 3.33282e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 88 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1396041006 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil1.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5077 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.08361 Info: TIME FOR READING PDB FILE: 0.156628 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36250 ATOMS Info: 29752 BONDS Info: 39025 ANGLES Info: 45442 DIHEDRALS Info: 323 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29553 RIGID BONDS Info: 79197 DEGREES OF FREEDOM Info: 13076 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 13076 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 212744 amu Info: TOTAL CHARGE = 6.8564e-06 e Info: MASS DENSITY = 1.0103 g/cm^3 Info: ATOM DENSITY = 0.103668 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 17.4421 s, 3314.21 MB of memory in use Info: Startup phase 0 took 0.00040102 s, 3314.21 MB of memory in use Info: Startup phase 1 took 0.209836 s, 3323.71 MB of memory in use Info: Startup phase 2 took 0.000506878 s, 3323.71 MB of memory in use Info: Startup phase 3 took 0.000222206 s, 3323.71 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.00941028 -0.003763 0.00778392 Info: LARGEST PATCH (52) HAS 472 ATOMS Info: Startup phase 4 took 0.0281429 s, 3330.57 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 0.00724792 s, 3330.57 MB of memory in use Info: Startup phase 6 took 0.00593996 s, 3330.57 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0114131 s, 3330.57 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 0.00738311 s, 3330.57 MB of memory in use Info: Startup phase 9 took 0.000257969 s, 3330.57 MB of memory in use Info: Startup phase 10 took 8.29697e-05 s, 3330.57 MB of memory in use Info: Finished startup at 17.7135 s, 3330.57 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 508.069 336.641 -176.999 336.641 486.945 399.368 -176.999 399.368 9.81698 GPRESSURE: 0 513.96 349.911 -301.602 323.792 432.682 166.429 -42.1306 285.087 127.495 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1904.3848 10344.2106 6995.8737 97.8263 -81510.0597 639.2018 0.0000 0.0000 24426.0153 -37102.5471 310.4090 -61528.5624 -36923.4496 310.4090 334.9439 358.0457 349675.6066 334.9439 358.0457 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 17.8431 LDB: ============== END OF LOAD BALANCING =============== 17.8434 LDB: =============== DONE WITH MIGRATION ================ 17.8444 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.2905 LDB: Largest compute 1510 load 0.108923 is 41.9% of average load 0.259676 LDB: Average compute 0.010773 is 4.1% of average load 0.259676 LDB: Partitioning computes with target load 0.025968 LDB: Partitioning compute 148 with load 0.052805 by 3 LDB: Partitioning compute 1576 with load 0.077600 by 3 LDB: Partitioning compute 159 with load 0.060431 by 3 LDB: Partitioning compute 1818 with load 0.086013 by 4 LDB: Partitioning compute 1822 with load 0.026699 by 2 LDB: Partitioning compute 1832 with load 0.029780 by 2 LDB: Partitioning compute 128 with load 0.059719 by 3 LDB: Partitioning compute 1136 with load 0.090314 by 4 LDB: Partitioning compute 1140 with load 0.027709 by 2 LDB: Partitioning compute 1150 with load 0.026504 by 2 LDB: Partitioning compute 116 with load 0.060582 by 3 LDB: Partitioning compute 872 with load 0.089500 by 4 LDB: Partitioning compute 876 with load 0.029144 by 2 LDB: Partitioning compute 886 with load 0.026873 by 2 LDB: Partitioning compute 103 with load 0.060708 by 3 LDB: Partitioning compute 586 with load 0.083898 by 4 LDB: Partitioning compute 590 with load 0.027320 by 2 LDB: Partitioning compute 600 with load 0.029636 by 2 LDB: Partitioning compute 107 with load 0.060798 by 3 LDB: Partitioning compute 674 with load 0.090085 by 4 LDB: Partitioning compute 678 with load 0.026566 by 2 LDB: Partitioning compute 102 with load 0.062891 by 3 LDB: Partitioning compute 564 with load 0.097297 by 4 LDB: Partitioning compute 568 with load 0.026264 by 2 LDB: Partitioning compute 578 with load 0.030993 by 2 LDB: Partitioning compute 112 with load 0.055422 by 3 LDB: Partitioning compute 784 with load 0.080159 by 4 LDB: Partitioning compute 114 with load 0.053066 by 3 LDB: Partitioning compute 828 with load 0.082088 by 4 LDB: Partitioning compute 832 with load 0.026546 by 2 LDB: Partitioning compute 165 with load 0.057755 by 3 LDB: Partitioning compute 1950 with load 0.083097 by 4 LDB: Partitioning compute 1954 with load 0.027134 by 2 LDB: Partitioning compute 1964 with load 0.028110 by 2 LDB: Partitioning compute 99 with load 0.064149 by 3 LDB: Partitioning compute 498 with load 0.090324 by 4 LDB: Partitioning compute 512 with load 0.033480 by 2 LDB: Partitioning compute 156 with load 0.051594 by 2 LDB: Partitioning compute 1752 with load 0.074186 by 3 LDB: Partitioning compute 110 with load 0.054788 by 3 LDB: Partitioning compute 740 with load 0.071156 by 3 LDB: Partitioning compute 134 with load 0.065360 by 3 LDB: Partitioning compute 1268 with load 0.095640 by 4 LDB: Partitioning compute 1282 with load 0.026643 by 2 LDB: Partitioning compute 87 with load 0.058102 by 3 LDB: Partitioning compute 234 with load 0.085030 by 4 LDB: Partitioning compute 238 with load 0.026617 by 2 LDB: Partitioning compute 248 with load 0.026427 by 2 LDB: Partitioning compute 131 with load 0.064631 by 3 LDB: Partitioning compute 1202 with load 0.097709 by 4 LDB: Partitioning compute 1206 with load 0.027597 by 2 LDB: Partitioning compute 1216 with load 0.028159 by 2 LDB: Partitioning compute 139 with load 0.063812 by 3 LDB: Partitioning compute 1378 with load 0.089107 by 4 LDB: Partitioning compute 1382 with load 0.029320 by 2 LDB: Partitioning compute 90 with load 0.063018 by 3 LDB: Partitioning compute 300 with load 0.086385 by 4 LDB: Partitioning compute 304 with load 0.026801 by 2 LDB: Partitioning compute 314 with load 0.026346 by 2 LDB: Partitioning compute 136 with load 0.070053 by 3 LDB: Partitioning compute 1312 with load 0.093240 by 4 LDB: Partitioning compute 1316 with load 0.027191 by 2 LDB: Partitioning compute 1326 with load 0.026089 by 2 LDB: Partitioning compute 162 with load 0.060329 by 3 LDB: Partitioning compute 1884 with load 0.078423 by 4 LDB: Partitioning compute 157 with load 0.052678 by 3 LDB: Partitioning compute 1774 with load 0.081032 by 4 LDB: Partitioning compute 120 with load 0.068587 by 3 LDB: Partitioning compute 960 with load 0.104351 by 5 LDB: Partitioning compute 964 with load 0.033167 by 2 LDB: Partitioning compute 974 with load 0.029571 by 2 LDB: Partitioning compute 101 with load 0.061603 by 3 LDB: Partitioning compute 542 with load 0.094919 by 4 LDB: Partitioning compute 546 with load 0.026899 by 2 LDB: Partitioning compute 556 with load 0.028645 by 2 LDB: Partitioning compute 108 with load 0.057023 by 3 LDB: Partitioning compute 696 with load 0.084331 by 4 LDB: Partitioning compute 700 with load 0.028316 by 2 LDB: Partitioning compute 710 with load 0.029062 by 2 LDB: Partitioning compute 122 with load 0.057989 by 3 LDB: Partitioning compute 1004 with load 0.093459 by 4 LDB: Partitioning compute 1018 with load 0.032354 by 2 LDB: Partitioning compute 141 with load 0.060024 by 3 LDB: Partitioning compute 1422 with load 0.094821 by 4 LDB: Partitioning compute 1426 with load 0.032423 by 2 LDB: Partitioning compute 1436 with load 0.028409 by 2 LDB: Partitioning compute 143 with load 0.066162 by 3 LDB: Partitioning compute 1466 with load 0.087435 by 4 LDB: Partitioning compute 1470 with load 0.029230 by 2 LDB: Partitioning compute 91 with load 0.064047 by 3 LDB: Partitioning compute 322 with load 0.097393 by 4 LDB: Partitioning compute 326 with load 0.027373 by 2 LDB: Partitioning compute 336 with load 0.030366 by 2 LDB: Partitioning compute 164 with load 0.058207 by 3 LDB: Partitioning compute 1928 with load 0.080674 by 4 LDB: Partitioning compute 1932 with load 0.028438 by 2 LDB: Partitioning compute 149 with load 0.058112 by 3 LDB: Partitioning compute 1598 with load 0.085438 by 4 LDB: Partitioning compute 1612 with load 0.026446 by 2 LDB: Partitioning compute 88 with load 0.059484 by 3 LDB: Partitioning compute 256 with load 0.095024 by 4 LDB: Partitioning compute 260 with load 0.031229 by 2 LDB: Partitioning compute 270 with load 0.031704 by 2 LDB: Partitioning compute 135 with load 0.065056 by 3 LDB: Partitioning compute 1290 with load 0.095673 by 4 LDB: Partitioning compute 109 with load 0.053030 by 3 LDB: Partitioning compute 718 with load 0.079790 by 4 LDB: Partitioning compute 732 with load 0.028350 by 2 LDB: Partitioning compute 86 with load 0.070888 by 3 LDB: Partitioning compute 212 with load 0.103212 by 4 LDB: Partitioning compute 216 with load 0.031257 by 2 LDB: Partitioning compute 226 with load 0.035463 by 2 LDB: Partitioning compute 130 with load 0.064963 by 3 LDB: Partitioning compute 1180 with load 0.096413 by 4 LDB: Partitioning compute 1184 with load 0.026368 by 2 LDB: Partitioning compute 1194 with load 0.026677 by 2 LDB: Partitioning compute 145 with load 0.070254 by 3 LDB: Partitioning compute 1510 with load 0.108923 by 5 LDB: Partitioning compute 1514 with load 0.031656 by 2 LDB: Partitioning compute 1524 with load 0.028333 by 2 LDB: Partitioning compute 151 with load 0.052764 by 3 LDB: Partitioning compute 1642 with load 0.080544 by 4 LDB: Partitioning compute 93 with load 0.061572 by 3 LDB: Partitioning compute 366 with load 0.103578 by 4 LDB: Partitioning compute 370 with load 0.026864 by 2 LDB: Partitioning compute 380 with load 0.033962 by 2 LDB: Partitioning compute 95 with load 0.066457 by 3 LDB: Partitioning compute 410 with load 0.102985 by 4 LDB: Partitioning compute 414 with load 0.028366 by 2 LDB: Partitioning compute 424 with load 0.032751 by 2 LDB: Partitioning compute 150 with load 0.057249 by 3 LDB: Partitioning compute 1620 with load 0.078712 by 4 LDB: Partitioning compute 137 with load 0.057290 by 3 LDB: Partitioning compute 1334 with load 0.086179 by 4 LDB: Partitioning compute 1348 with load 0.026236 by 2 LDB: Partitioning compute 94 with load 0.064875 by 3 LDB: Partitioning compute 388 with load 0.091928 by 4 LDB: Partitioning compute 392 with load 0.028380 by 2 LDB: Partitioning compute 402 with load 0.027956 by 2 LDB: Partitioning compute 158 with load 0.065124 by 3 LDB: Partitioning compute 1796 with load 0.092651 by 4 LDB: Partitioning compute 1810 with load 0.027564 by 2 LDB: Partitioning compute 142 with load 0.059868 by 3 LDB: Partitioning compute 1444 with load 0.093467 by 4 LDB: Partitioning compute 123 with load 0.051959 by 3 LDB: Partitioning compute 1026 with load 0.082766 by 4 LDB: Partitioning compute 115 with load 0.060993 by 3 LDB: Partitioning compute 850 with load 0.085446 by 4 LDB: Partitioning compute 864 with load 0.031660 by 2 LDB: Partitioning compute 144 with load 0.060436 by 3 LDB: Partitioning compute 1488 with load 0.097639 by 4 LDB: Partitioning compute 1492 with load 0.028493 by 2 LDB: Partitioning compute 163 with load 0.053364 by 3 LDB: Partitioning compute 1906 with load 0.076124 by 3 LDB: Partitioning compute 89 with load 0.063788 by 3 LDB: Partitioning compute 278 with load 0.086551 by 4 LDB: Partitioning compute 292 with load 0.027901 by 2 LDB: Partitioning compute 129 with load 0.062952 by 3 LDB: Partitioning compute 1158 with load 0.102852 by 4 LDB: Partitioning compute 1162 with load 0.031648 by 2 LDB: Partitioning compute 1172 with load 0.029814 by 2 LDB: Partitioning compute 100 with load 0.065234 by 3 LDB: Partitioning compute 520 with load 0.099272 by 4 LDB: Partitioning compute 524 with load 0.031372 by 2 LDB: Partitioning compute 534 with load 0.034287 by 2 LDB: Partitioning compute 121 with load 0.062674 by 3 LDB: Partitioning compute 982 with load 0.091163 by 4 LDB: Partitioning compute 986 with load 0.027953 by 2 LDB: Partitioning compute 996 with load 0.029050 by 2 LDB: Partitioning compute 92 with load 0.068377 by 3 LDB: Partitioning compute 344 with load 0.103979 by 5 LDB: Partitioning compute 348 with load 0.028930 by 2 LDB: Partitioning compute 358 with load 0.031281 by 2 LDB: Partitioning compute 155 with load 0.052933 by 3 LDB: Partitioning compute 1730 with load 0.074181 by 3 LDB: Partitioning compute 113 with load 0.058755 by 3 LDB: Partitioning compute 806 with load 0.095734 by 4 LDB: Partitioning compute 810 with load 0.028890 by 2 LDB: Partitioning compute 820 with load 0.030391 by 2 LDB: Partitioning compute 152 with load 0.064890 by 3 LDB: Partitioning compute 1664 with load 0.092811 by 4 LDB: Partitioning compute 1668 with load 0.028235 by 2 LDB: Partitioning compute 1678 with load 0.027530 by 2 LDB: Partitioning compute 96 with load 0.064401 by 3 LDB: Partitioning compute 432 with load 0.099666 by 4 LDB: Partitioning compute 436 with load 0.032122 by 2 LDB: Partitioning compute 446 with load 0.032997 by 2 LDB: Partitioning compute 111 with load 0.044658 by 2 LDB: Partitioning compute 762 with load 0.067825 by 3 LDB: Partitioning compute 138 with load 0.068111 by 3 LDB: Partitioning compute 1356 with load 0.103592 by 4 LDB: Partitioning compute 1360 with load 0.034132 by 2 LDB: Partitioning compute 1370 with load 0.028479 by 2 LDB: Partitioning compute 126 with load 0.060759 by 3 LDB: Partitioning compute 1092 with load 0.088709 by 4 LDB: Partitioning compute 1106 with load 0.028970 by 2 LDB: Partitioning compute 117 with load 0.053510 by 3 LDB: Partitioning compute 894 with load 0.080032 by 4 LDB: Partitioning compute 908 with load 0.026446 by 2 LDB: Partitioning compute 147 with load 0.058843 by 3 LDB: Partitioning compute 1554 with load 0.081509 by 4 LDB: Partitioning compute 84 with load 0.060833 by 3 LDB: Partitioning compute 168 with load 0.093064 by 4 LDB: Partitioning compute 172 with load 0.028067 by 2 LDB: Partitioning compute 182 with load 0.030091 by 2 LDB: Partitioning compute 124 with load 0.066747 by 3 LDB: Partitioning compute 1048 with load 0.088946 by 4 LDB: Partitioning compute 1052 with load 0.028495 by 2 LDB: Partitioning compute 1062 with load 0.030534 by 2 LDB: Partitioning compute 105 with load 0.055744 by 3 LDB: Partitioning compute 630 with load 0.093179 by 4 LDB: Partitioning compute 634 with load 0.026147 by 2 LDB: Partitioning compute 644 with load 0.027825 by 2 LDB: Partitioning compute 166 with load 0.049716 by 2 LDB: Partitioning compute 1972 with load 0.074817 by 3 LDB: Partitioning compute 146 with load 0.065899 by 3 LDB: Partitioning compute 1532 with load 0.094184 by 4 LDB: Partitioning compute 1536 with load 0.029027 by 2 LDB: Partitioning compute 1546 with load 0.026009 by 2 LDB: Partitioning compute 154 with load 0.058935 by 3 LDB: Partitioning compute 1708 with load 0.083776 by 4 LDB: Partitioning compute 1722 with load 0.028998 by 2 LDB: Partitioning compute 98 with load 0.060843 by 3 LDB: Partitioning compute 476 with load 0.091116 by 4 LDB: Partitioning compute 490 with load 0.026961 by 2 LDB: Partitioning compute 118 with load 0.059402 by 3 LDB: Partitioning compute 916 with load 0.081167 by 4 LDB: Partitioning compute 930 with load 0.029832 by 2 LDB: Partitioning compute 167 with load 0.052958 by 3 LDB: Partitioning compute 1994 with load 0.069929 by 3 LDB: Partitioning compute 97 with load 0.058980 by 3 LDB: Partitioning compute 454 with load 0.085965 by 4 LDB: Partitioning compute 458 with load 0.027422 by 2 LDB: Partitioning compute 468 with load 0.031944 by 2 LDB: Partitioning compute 127 with load 0.063833 by 3 LDB: Partitioning compute 1114 with load 0.087042 by 4 LDB: Partitioning compute 1118 with load 0.028740 by 2 LDB: Partitioning compute 1128 with load 0.027049 by 2 LDB: Partitioning compute 140 with load 0.066948 by 3 LDB: Partitioning compute 1400 with load 0.089592 by 4 LDB: Partitioning compute 1404 with load 0.027834 by 2 LDB: Partitioning compute 1414 with load 0.028216 by 2 LDB: Partitioning compute 119 with load 0.057956 by 3 LDB: Partitioning compute 938 with load 0.086768 by 4 LDB: Partitioning compute 952 with load 0.026390 by 2 LDB: Partitioning compute 106 with load 0.063358 by 3 LDB: Partitioning compute 652 with load 0.087240 by 4 LDB: Partitioning compute 161 with load 0.056567 by 3 LDB: Partitioning compute 1862 with load 0.090042 by 4 LDB: Partitioning compute 1876 with load 0.027093 by 2 LDB: Partitioning compute 125 with load 0.054912 by 3 LDB: Partitioning compute 1070 with load 0.081386 by 4 LDB: Partitioning compute 132 with load 0.075749 by 3 LDB: Partitioning compute 1224 with load 0.106912 by 5 LDB: Partitioning compute 1228 with load 0.032899 by 2 LDB: Partitioning compute 1238 with load 0.029329 by 2 LDB: Partitioning compute 153 with load 0.059113 by 3 LDB: Partitioning compute 1686 with load 0.084968 by 4 LDB: Partitioning compute 1690 with load 0.026373 by 2 LDB: Partitioning compute 1700 with load 0.031552 by 2 LDB: Partitioning compute 160 with load 0.062083 by 3 LDB: Partitioning compute 1840 with load 0.091918 by 4 LDB: Partitioning compute 1844 with load 0.026002 by 2 LDB: Partitioning compute 1854 with load 0.026717 by 2 LDB: Partitioning compute 104 with load 0.064741 by 3 LDB: Partitioning compute 608 with load 0.102230 by 4 LDB: Partitioning compute 612 with load 0.029625 by 2 LDB: Partitioning compute 622 with load 0.030616 by 2 LDB: Partitioning compute 85 with load 0.058598 by 3 LDB: Partitioning compute 190 with load 0.099497 by 4 LDB: Partitioning compute 194 with load 0.034674 by 2 LDB: Partitioning compute 204 with load 0.029088 by 2 LDB: Partitioning compute 133 with load 0.066241 by 3 LDB: Partitioning compute 1246 with load 0.105503 by 5 LDB: Partitioning compute 1260 with load 0.031246 by 2 LDB: Increased migratable compute count from 2352 to 2873 LDB: Largest unpartitionable compute is 0.017271 LDB: ============== END OF LOAD BALANCING =============== 18.2944 LDB: =============== DONE WITH MIGRATION ================ 18.2999 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0138852 s/step 0.0803539 days/ns 3330.57 MB memory LDB: ============= START OF LOAD BALANCING ============== 18.4122 LDB: ============== END OF LOAD BALANCING =============== 18.4124 LDB: =============== DONE WITH MIGRATION ================ 18.4134 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.853 LDB: Largest compute 3077 load 0.028409 is 11.0% of average load 0.258123 LDB: Average compute 0.008773 is 3.4% of average load 0.258123 LDB: TIME 18.8551 LOAD: AVG 0.258123 MAX 0.437877 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3330.57 MB LDB: TIME 18.8639 LOAD: AVG 0.258123 MAX 0.309424 PROXIES: TOTAL 1018 MAXPE 18 MAXPATCH 16 TorusLB MEM: 3330.57 MB LDB: ============== END OF LOAD BALANCING =============== 18.8716 LDB: =============== DONE WITH MIGRATION ================ 18.8771 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0136671 s/step 0.0790919 days/ns 3348.57 MB memory LDB: ============= START OF LOAD BALANCING ============== 19.2933 LDB: Largest compute 3375 load 0.039387 is 11.9% of average load 0.330580 LDB: Average compute 0.011414 is 3.5% of average load 0.330580 LDB: TIME 19.2955 LOAD: AVG 0.33058 MAX 0.407898 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3366.57 MB LDB: TIME 19.2967 LOAD: AVG 0.33058 MAX 0.407898 PROXIES: TOTAL 1018 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3366.57 MB LDB: TIME 19.3368 LOAD: AVG 0.33058 MAX 0.348562 PROXIES: TOTAL 1154 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3366.57 MB LDB: ============== END OF LOAD BALANCING =============== 19.3405 LDB: =============== DONE WITH MIGRATION ================ 19.3444 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0104686 s/step 0.0605821 days/ns 3366.57 MB memory LDB: ============= START OF LOAD BALANCING ============== 19.7508 LDB: Largest compute 3363 load 0.038349 is 11.4% of average load 0.336501 LDB: Average compute 0.011474 is 3.4% of average load 0.336501 LDB: TIME 19.7531 LOAD: AVG 0.336501 MAX 0.386455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3372.57 MB LDB: TIME 19.7545 LOAD: AVG 0.336501 MAX 0.386455 PROXIES: TOTAL 1154 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3372.57 MB LDB: TIME 19.7671 LOAD: AVG 0.336501 MAX 0.354836 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3372.57 MB LDB: ============== END OF LOAD BALANCING =============== 19.7695 LDB: =============== DONE WITH MIGRATION ================ 19.7723 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0100479 s/step 0.0581478 days/ns 3372.57 MB memory Info: Benchmark time: 128 CPUs 0.00952315 s/step 0.0551108 days/ns 3372.57 MB memory Info: Benchmark time: 128 CPUs 0.00950235 s/step 0.0549905 days/ns 3372.57 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, 3546.574 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, 3546.574 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 21.9875 453.045 -281.194 453.045 -187.522 -143.629 -281.194 -143.629 119.666 GPRESSURE: 500 -58.6754 342.422 -296.425 95.234 93.7899 -179.925 -103.803 -33.4763 1.599 PRESSAVG: 500 -24.5115 -63.8772 -20.6774 -63.8772 115.274 30.8194 -20.6774 30.8194 14.6613 GPRESSAVG: 500 -24.8921 -62.5942 -19.1667 -64.5719 115.118 31.8004 -18.9016 30.8901 12.1278 TIMING: 500 CPU: 5.30314, 0.0105066/step Wall: 5.30314, 0.0105066/step, 0.290391 hours remaining, 3546.574219 MB of memory in use. ENERGY: 500 1881.4073 10424.4791 6975.3952 96.9170 -81336.6576 682.3202 0.0000 0.0000 24314.6952 -36961.4437 308.9943 -61276.1389 -36801.1027 310.9714 -15.2898 12.2378 350412.5728 35.1413 34.1178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -703.392 90.137 10.2104 90.137 -399.127 342.073 10.2104 342.073 -613.245 GPRESSURE: 1000 -603.13 -117.126 19.3922 -63.8829 -490.479 256.242 10.729 444.348 -542.418 PRESSAVG: 1000 -149.74 -33.7555 -49.64 -33.7555 45.8631 17.7126 -49.64 17.7126 0.794663 GPRESSAVG: 1000 -149.317 -32.9587 -49.4132 -33.0688 46.2922 18.6031 -49.4993 15.8235 0.653154 TIMING: 1000 CPU: 10.056, 0.00950581/step Wall: 10.056, 0.00950581/step, 0.26141 hours remaining, 3618.574219 MB of memory in use. ENERGY: 1000 1918.4521 10377.9186 6950.7021 83.7890 -81163.5044 432.9387 0.0000 0.0000 24540.3746 -36859.3292 311.8623 -61399.7038 -36635.9689 310.0468 -571.9213 -545.3426 349991.3920 -34.3607 -34.1238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.003 seconds, 3618.574 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.002 seconds, 3618.574 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 20.4032 43.3146 -39.9007 43.3146 93.1186 -433.068 -39.9007 -433.068 642.296 GPRESSURE: 1500 226.744 280.329 -78.8846 6.45637 68.3142 -558.787 -12.2274 -151.993 556.761 PRESSAVG: 1500 -100.261 6.75991 -60.2888 6.75991 108.581 29.7442 -60.2888 29.7442 -0.303135 GPRESSAVG: 1500 -100.482 8.75148 -58.9494 6.86241 108.561 29.7731 -59.3065 28.8037 -0.700858 TIMING: 1500 CPU: 14.871, 0.00962986/step Wall: 14.871, 0.00962986/step, 0.263484 hours remaining, 3654.574219 MB of memory in use. ENERGY: 1500 1909.2348 10343.1760 6893.2619 91.6220 -81437.3561 548.1786 0.0000 0.0000 24342.0211 -37309.8617 309.3416 -61651.8828 -37125.1781 309.8353 251.9392 283.9398 349006.3843 2.6722 2.4594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 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 0.021 seconds, 3654.574 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3654.574 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 34.6896 LDB: ============== END OF LOAD BALANCING =============== 34.6898 LDB: =============== DONE WITH MIGRATION ================ 34.6907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35.0688 LDB: Largest compute 166 load 0.042346 is 12.8% of average load 0.330686 LDB: Average compute 0.011202 is 3.4% of average load 0.330686 LDB: TIME 35.071 LOAD: AVG 0.330686 MAX 0.36328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3654.57 MB LDB: TIME 35.0724 LOAD: AVG 0.330686 MAX 0.36328 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3654.57 MB LDB: TIME 35.0771 LOAD: AVG 0.330686 MAX 0.348689 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3654.57 MB LDB: ============== END OF LOAD BALANCING =============== 35.0791 LDB: =============== DONE WITH MIGRATION ================ 35.0819 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3660.574 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3660.574 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 60.9555 -88.4612 88.2462 -88.4612 155.133 -41.5596 88.2462 -41.5596 244.722 GPRESSURE: 2000 128.388 173.795 -43.6463 -86.71 150.787 -105.485 -12.2089 -10.2939 272.768 PRESSAVG: 2000 -33.173 -20.5458 37.1017 -20.5458 78.0433 33.5068 37.1017 33.5068 -4.58745 GPRESSAVG: 2000 -34.0196 -19.9933 37.0929 -21.7724 78.2134 32.0589 34.864 35.5488 -5.11003 TIMING: 2000 CPU: 19.6706, 0.00959933/step Wall: 19.6706, 0.00959933/step, 0.261315 hours remaining, 3660.574219 MB of memory in use. ENERGY: 2000 1879.4768 10367.1002 6884.9155 95.9260 -81669.2933 576.2103 0.0000 0.0000 24246.3253 -37619.3392 308.1255 -61865.6646 -37465.9433 307.8144 153.6037 183.9811 348988.1535 13.4276 13.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 429.81 -152.603 68.0602 -152.603 335.864 -330.534 68.0602 -330.534 -41.3866 GPRESSURE: 2500 325.861 -211.674 146.142 -291.725 370.346 -136.208 23.6026 -166.192 154.368 PRESSAVG: 2500 6.12764 36.0164 16.8464 36.0164 105.761 17.0559 16.8464 17.0559 -13.9123 GPRESSAVG: 2500 6.43216 34.742 18.1254 37.9057 104.558 17.6272 16.4243 17.01 -13.4351 TIMING: 2500 CPU: 24.4645, 0.00958775/step Wall: 24.4645, 0.00958775/step, 0.259668 hours remaining, 3672.574219 MB of memory in use. ENERGY: 2500 1903.0127 10367.4970 6938.8369 96.1742 -81757.5524 839.6484 0.0000 0.0000 24406.5208 -37205.8624 310.1612 -61612.3832 -36998.8389 308.3662 241.4292 283.5251 348971.0262 32.6587 32.5182 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 0.009 seconds, 3672.574 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.003 seconds, 3672.574 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 0.004 seconds, 3678.711 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 -94.71 -63.0742 -175.63 -63.0742 53.7152 52.3235 -175.63 52.3235 -526.345 GPRESSURE: 3000 -53.5349 175.173 -160.275 -44.5971 85.4544 21.2682 -127.735 289.165 -501.429 PRESSAVG: 3000 17.8128 -2.58342 -12.0999 -2.58342 68.3973 8.21554 -12.0999 8.21554 -0.19604 GPRESSAVG: 3000 17.8047 -1.92906 -14.4234 -3.78037 69.1755 8.70341 -10.66 7.57098 -0.76465 TIMING: 3000 CPU: 29.2732, 0.00961731/step Wall: 29.2732, 0.00961731/step, 0.259133 hours remaining, 3678.710938 MB of memory in use. ENERGY: 3000 1882.0413 10526.2019 6938.8753 89.5154 -81830.0991 774.2668 0.0000 0.0000 24451.1880 -37168.0104 310.7289 -61619.1983 -36965.6499 310.0449 -189.1131 -156.5032 349811.3977 28.6714 28.7385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 50.0355 LDB: ============== END OF LOAD BALANCING =============== 50.0356 LDB: =============== DONE WITH MIGRATION ================ 50.0366 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50.4176 LDB: Largest compute 1040 load 0.040251 is 12.1% of average load 0.332355 LDB: Average compute 0.011228 is 3.4% of average load 0.332355 LDB: TIME 50.42 LOAD: AVG 0.332355 MAX 0.362934 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3678.71 MB LDB: TIME 50.4217 LOAD: AVG 0.332355 MAX 0.362934 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3678.71 MB LDB: TIME 50.4256 LOAD: AVG 0.332355 MAX 0.350461 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3678.71 MB LDB: ============== END OF LOAD BALANCING =============== 50.428 LDB: =============== DONE WITH MIGRATION ================ 50.4297 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.004 seconds, 3678.711 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 72.9371 -241.551 -76.7077 -241.551 -13.912 -50.0744 -76.7077 -50.0744 -149.815 GPRESSURE: 3500 42.5848 -223.166 -48.3075 -128.645 129.593 104.97 -44.6742 -8.1057 -157.204 PRESSAVG: 3500 100.69 -30.5901 -30.3979 -30.5901 73.1334 69.019 -30.3979 69.019 -0.55083 GPRESSAVG: 3500 99.4647 -32.1709 -29.6941 -30.7265 71.591 71.615 -29.3476 69.5584 0.170915 TIMING: 3500 CPU: 34.0767, 0.00960707/step Wall: 34.0767, 0.00960707/step, 0.257523 hours remaining, 3678.710938 MB of memory in use. ENERGY: 3500 1924.9348 10534.5653 6920.2312 93.7419 -81460.6158 485.5269 0.0000 0.0000 24386.7465 -37114.8694 309.9099 -61501.6159 -36887.8450 310.2330 -30.2633 4.9915 348149.8765 57.7575 57.0755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 -81.2295 -123.767 -25.121 -123.767 149.074 359.344 -25.121 359.344 792.242 GPRESSURE: 4000 -87.0612 -81.5494 -24.9903 -117.636 302.292 462.186 43.124 262.716 771.2 PRESSAVG: 4000 -12.7231 -47.2447 -68.8555 -47.2447 97.5105 73.3798 -68.8555 73.3798 1.82402 GPRESSAVG: 4000 -13.1017 -47.9493 -68.3008 -47.1723 95.3061 73.9046 -66.9507 72.4159 0.706974 TIMING: 4000 CPU: 38.8589, 0.00956448/step Wall: 38.8589, 0.00956448/step, 0.255053 hours remaining, 3684.710938 MB of memory in use. ENERGY: 4000 1902.3658 10532.9847 6994.5907 94.0249 -81622.5639 689.7678 0.0000 0.0000 24415.7110 -36993.1189 310.2780 -61408.8299 -36841.9282 311.6132 286.6955 328.8105 348037.1140 28.8705 27.6371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.004 seconds, 3684.711 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 -550.522 -279.964 -96.417 -279.964 -13.0689 511.13 -96.417 511.13 276.487 GPRESSURE: 4500 -417.567 -332.15 47.0695 -183.635 -28.0747 565.073 -68.0866 428.147 192.683 PRESSAVG: 4500 23.8483 -58.2963 40.1396 -58.2963 99.3726 47.8766 40.1396 47.8766 -15.6149 GPRESSAVG: 4500 22.8573 -57.8357 39.6758 -58.3304 99.6812 46.47 38.5793 46.6892 -15.7508 TIMING: 4500 CPU: 43.6472, 0.00957659/step Wall: 43.6472, 0.00957659/step, 0.254046 hours remaining, 3690.710938 MB of memory in use. ENERGY: 4500 1912.0023 10497.7152 6921.7663 81.6618 -81479.5232 578.2020 0.0000 0.0000 24393.9410 -37094.2345 310.0014 -61488.1755 -36958.6059 311.8127 -95.7015 -84.3196 347917.8119 35.8687 35.5959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 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, 3690.711 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 65.382 LDB: ============== END OF LOAD BALANCING =============== 65.3822 LDB: =============== DONE WITH MIGRATION ================ 65.3831 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65.7681 LDB: Largest compute 666 load 0.041088 is 12.4% of average load 0.332199 LDB: Average compute 0.011276 is 3.4% of average load 0.332199 LDB: TIME 65.7705 LOAD: AVG 0.332199 MAX 0.368716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3690.71 MB LDB: TIME 65.772 LOAD: AVG 0.332199 MAX 0.368716 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3690.71 MB LDB: TIME 65.7768 LOAD: AVG 0.332199 MAX 0.350313 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3690.71 MB LDB: ============== END OF LOAD BALANCING =============== 65.7788 LDB: =============== DONE WITH MIGRATION ================ 65.7811 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.007 seconds, 3696.848 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 49.6605 -73.4403 -190.231 -73.4403 684.103 -396.985 -190.231 -396.985 -194.099 GPRESSURE: 5000 110.077 -201.777 -230.318 15.5883 672.246 -114.399 -24.6707 -584.398 -198.184 PRESSAVG: 5000 127.664 -13.5401 28.7462 -13.5401 106.174 89.3583 28.7462 89.3583 -0.676861 GPRESSAVG: 5000 126.223 -13.1104 26.7654 -14.3129 108.27 89.4259 32.3477 91.0882 0.438104 TIMING: 5000 CPU: 48.4868, 0.00967916/step Wall: 48.4868, 0.00967916/step, 0.255422 hours remaining, 3696.847656 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 1897.5758 10464.7794 6955.0497 91.7713 -81077.8633 534.0330 0.0000 0.0000 24368.9223 -36765.7318 309.6834 -61134.6541 -36669.3391 311.1754 179.8882 194.7130 348510.1394 77.7204 78.3106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -222.649 15.014 -117.296 15.014 430.314 7.60647 -117.296 7.60647 225.083 GPRESSURE: 5500 -198.876 -27.7871 -136.101 151.048 351.063 -160.693 -1.62952 231.662 370.388 PRESSAVG: 5500 64.2195 17.1444 54.4208 17.1444 90.9253 2.85469 54.4208 2.85469 -0.107016 GPRESSAVG: 5500 62.1281 15.6148 55.3318 17.4494 91.6839 3.84308 54.5568 5.76708 -0.264302 TIMING: 5500 CPU: 53.2558, 0.00953803/step Wall: 53.2558, 0.00953803/step, 0.250373 hours remaining, 3696.847656 MB of memory in use. ENERGY: 5500 1941.7539 10520.5889 6918.2692 90.3575 -81102.9904 456.0523 0.0000 0.0000 24663.2678 -36512.7009 313.4240 -61175.9686 -36209.3150 311.5605 144.2496 174.1918 348874.6807 51.6793 51.1826 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 -189.506 -137.991 16.8307 -137.991 211.89 30.9295 16.8307 30.9295 580.337 GPRESSURE: 6000 -17.1289 -100.465 -68.6204 -195.573 191.119 -60.4584 88.617 39.5104 463.04 PRESSAVG: 6000 -12.8692 -48.8212 -28.9721 -48.8212 18.0758 12.6348 -28.9721 12.6348 4.88074 GPRESSAVG: 6000 -10.935 -47.6306 -28.2538 -49.24 18.3614 12.3089 -29.7038 12.2289 3.78956 TIMING: 6000 CPU: 58.0799, 0.00964821/step Wall: 58.0799, 0.00964821/step, 0.251925 hours remaining, 3702.847656 MB of memory in use. ENERGY: 6000 1957.5962 10370.1326 6907.4646 103.2264 -81458.9408 684.8459 0.0000 0.0000 24338.0684 -37097.6066 309.2913 -61435.6750 -36958.6328 311.4531 200.9073 212.3433 348388.9771 3.3625 3.7386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 78.0432 338.851 103.172 338.851 762.37 87.6866 103.172 87.6866 241.639 GPRESSURE: 6500 180.713 377.693 207.604 358.207 843.677 27.3628 84.3873 2.06383 37.3527 PRESSAVG: 6500 105.636 -38.1193 -49.2532 -38.1193 46.1582 21.5812 -49.2532 21.5812 -11.6804 GPRESSAVG: 6500 104.846 -38.0374 -48.5977 -35.2823 44.0932 20.4836 -48.8781 20.5935 -11.5507 TIMING: 6500 CPU: 62.8493, 0.00953864/step Wall: 62.8493, 0.00953864/step, 0.24774 hours remaining, 3708.847656 MB of memory in use. ENERGY: 6500 1899.9039 10440.7315 6954.4693 81.0464 -81403.7738 615.5493 0.0000 0.0000 24391.3631 -37020.7104 309.9686 -61412.0735 -36969.4764 311.1998 360.6839 353.9139 349149.4589 46.7048 45.7961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 80.7335 LDB: ============== END OF LOAD BALANCING =============== 80.7336 LDB: =============== DONE WITH MIGRATION ================ 80.7346 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81.1133 LDB: Largest compute 111 load 0.043986 is 13.2% of average load 0.332421 LDB: Average compute 0.011242 is 3.4% of average load 0.332421 LDB: TIME 81.1157 LOAD: AVG 0.332421 MAX 0.367259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3708.85 MB LDB: TIME 81.1172 LOAD: AVG 0.332421 MAX 0.367259 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3708.85 MB LDB: TIME 81.1223 LOAD: AVG 0.332421 MAX 0.350365 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3708.85 MB LDB: ============== END OF LOAD BALANCING =============== 81.1249 LDB: =============== DONE WITH MIGRATION ================ 81.1266 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 -40.0292 -241.957 -305.291 -241.957 612.047 -427.009 -305.291 -427.009 132.031 GPRESSURE: 7000 88.6028 -175.488 -318.147 -154.13 609.318 -395.135 -151.582 -405.468 114.974 PRESSAVG: 7000 120.965 -36.8175 -33.4451 -36.8175 58.1808 8.54078 -33.4451 8.54078 -7.59265 GPRESSAVG: 7000 119.566 -34.7965 -30.3841 -36.4489 58.2874 9.01887 -34.5945 7.86447 -7.31667 TIMING: 7000 CPU: 67.6199, 0.00954133/step Wall: 67.6199, 0.00954133/step, 0.246484 hours remaining, 3708.847656 MB of memory in use. ENERGY: 7000 1867.0212 10500.6182 6894.6927 84.7027 -81236.3639 613.2643 0.0000 0.0000 24457.4020 -36818.6629 310.8078 -61276.0649 -36595.9353 310.0803 234.6830 270.9650 348445.5954 57.1845 56.8457 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 179.873 -242.231 88.0369 -242.231 91.4889 -136.749 88.0369 -136.749 -325.471 GPRESSURE: 7500 63.1771 -131.25 110.5 -231.222 77.8976 -273.669 43.9856 -210.948 -161.958 PRESSAVG: 7500 130.654 25.6007 8.61711 25.6007 146.78 84.1939 8.61711 84.1939 3.26852 GPRESSAVG: 7500 131.955 25.8631 8.35213 27.3004 144.25 85.8445 6.67502 82.8311 3.46935 TIMING: 7500 CPU: 72.3646, 0.00948932/step Wall: 72.3646, 0.00948931/step, 0.243823 hours remaining, 3708.847656 MB of memory in use. ENERGY: 7500 1916.0069 10481.8765 6909.8010 93.9883 -81381.2383 645.1253 0.0000 0.0000 24229.1310 -37105.3093 307.9069 -61334.4403 -36999.7982 310.7479 -18.0362 -6.9612 349195.9471 93.5674 93.2247 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 297.686 -65.4686 -197.88 -65.4686 -90.5516 -127.961 -197.88 -127.961 142.701 GPRESSURE: 8000 355.751 -29.7486 -98.1619 -104.654 -105.708 -87.2148 -128.926 -236.316 208.56 PRESSAVG: 8000 105.47 40.6449 -42.746 40.6449 -28.1595 30.538 -42.746 30.538 11.5646 GPRESSAVG: 8000 106.28 40.86 -43.424 39.8098 -28.1644 30.6563 -42.7124 32.2308 10.6337 TIMING: 8000 CPU: 77.163, 0.0095969/step Wall: 77.163, 0.0095969/step, 0.245254 hours remaining, 3708.847656 MB of memory in use. ENERGY: 8000 1873.6527 10357.7206 6900.8315 87.7017 -81515.4082 646.4677 0.0000 0.0000 24368.4007 -37280.6334 309.6768 -61649.0341 -37068.5430 309.6544 116.6115 152.8674 349980.2826 29.6252 29.5830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 96.01 LDB: ============== END OF LOAD BALANCING =============== 96.0102 LDB: =============== DONE WITH MIGRATION ================ 96.0119 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96.3969 LDB: Largest compute 111 load 0.040377 is 12.2% of average load 0.331996 LDB: Average compute 0.011244 is 3.4% of average load 0.331996 LDB: TIME 96.3993 LOAD: AVG 0.331996 MAX 0.363981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3708.85 MB LDB: TIME 96.4012 LOAD: AVG 0.331996 MAX 0.363981 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3708.85 MB LDB: TIME 96.4056 LOAD: AVG 0.331996 MAX 0.349811 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3708.85 MB LDB: ============== END OF LOAD BALANCING =============== 96.4079 LDB: =============== DONE WITH MIGRATION ================ 96.4095 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 -314.92 -22.3931 135.534 -22.3931 194.146 -161.542 135.534 -161.542 97.6694 GPRESSURE: 8500 -354.266 -13.0218 85.9814 -173.564 252.418 -36.9328 96.6797 -132.091 197.394 PRESSAVG: 8500 63.9827 34.2733 -18.7106 34.2733 57.0308 61.4189 -18.7106 61.4189 -8.82301 GPRESSAVG: 8500 65.3634 33.993 -18.8909 34.657 57.7825 60.6659 -18.3901 61.3639 -7.98266 TIMING: 8500 CPU: 81.9666, 0.00960716/step Wall: 81.9666, 0.00960716/step, 0.244182 hours remaining, 3708.847656 MB of memory in use. ENERGY: 8500 1911.6609 10326.6819 6933.3132 99.5242 -81575.0664 735.2540 0.0000 0.0000 24663.2448 -36905.3873 313.4237 -61568.6321 -36506.2598 308.0319 -7.7013 31.8484 349519.1659 37.3968 38.3877 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 115.824 273.068 56.7285 273.068 -286.906 141.414 56.7285 141.414 -689.975 GPRESSURE: 9000 62.4086 294.207 187.335 317.126 -140.331 117.072 122.232 81.779 -717.135 PRESSAVG: 9000 115.881 13.2487 57.5442 13.2487 18.1414 68.7679 57.5442 68.7679 -4.75627 GPRESSAVG: 9000 116.312 11.7654 59.8086 13.507 17.7969 67.7753 60.2132 69.3749 -5.21604 TIMING: 9000 CPU: 86.7388, 0.00954442/step Wall: 86.7388, 0.00954442/step, 0.241262 hours remaining, 3720.847656 MB of memory in use. ENERGY: 9000 1916.8531 10441.2044 6900.4962 96.7432 -81270.6734 389.0047 0.0000 0.0000 24338.4576 -37187.9141 309.2963 -61526.3717 -37131.0922 310.6844 -287.0188 -265.0193 350730.1454 43.0887 42.9643 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 54.9909 23.4343 13.1988 23.4343 -78.6352 -184.164 13.1988 -184.164 171.59 GPRESSURE: 9500 -76.4254 12.89 -93.2715 136.046 82.1894 3.65003 63.4613 -234.044 270.661 PRESSAVG: 9500 16.0761 39.3075 -36.3277 39.3075 -86.5133 -36.769 -36.3277 -36.769 -3.51744 GPRESSAVG: 9500 16.6682 40.1868 -36.7629 37.6367 -87.4268 -37.3199 -36.7881 -36.0305 -3.91002 TIMING: 9500 CPU: 91.5055, 0.00953342/step Wall: 91.5055, 0.00953342/step, 0.23966 hours remaining, 3720.847656 MB of memory in use. ENERGY: 9500 1808.0165 10473.1998 6918.4394 92.2310 -81282.2002 605.5516 0.0000 0.0000 24621.6163 -36763.1456 312.8947 -61384.7619 -36507.2030 309.6849 49.3152 92.1416 348918.4998 -24.6515 -24.8895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 111.282 LDB: ============== END OF LOAD BALANCING =============== 111.282 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 111.284 LDB: ============= START OF LOAD BALANCING ============== 111.665 LDB: Largest compute 111 load 0.045782 is 13.8% of average load 0.331894 LDB: Average compute 0.011257 is 3.4% of average load 0.331894 LDB: TIME 111.667 LOAD: AVG 0.331894 MAX 0.366604 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3720.85 MB LDB: TIME 111.669 LOAD: AVG 0.331894 MAX 0.366604 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3720.85 MB LDB: TIME 111.672 LOAD: AVG 0.331894 MAX 0.349796 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3720.85 MB LDB: ============== END OF LOAD BALANCING =============== 111.673 LDB: =============== DONE WITH MIGRATION ================ 111.675 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 -285.608 45.4125 43.9775 45.4125 90.19 113.922 43.9775 113.922 -819.722 GPRESSURE: 10000 -139.293 -99.9363 77.089 65.4977 48.3597 -92.274 57.1159 37.3662 -838.108 PRESSAVG: 10000 34.7132 4.57247 -24.0518 4.57247 -52.2558 -24.2867 -24.0518 -24.2867 -5.69928 GPRESSAVG: 10000 35.4277 5.30687 -22.4132 3.77344 -52.5307 -24.4355 -22.9189 -24.4372 -5.38911 TIMING: 10000 CPU: 96.291, 0.00957097/step Wall: 96.291, 0.00957097/step, 0.239274 hours remaining, 3726.847656 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 1925.3779 10444.5291 6853.6530 90.8123 -81427.0202 541.1149 0.0000 0.0000 24414.1721 -37157.3609 310.2585 -61571.5329 -36970.8782 310.8739 -338.3801 -309.6803 350539.2742 -7.7473 -7.4974 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 -155.871 -358.068 -128.29 -358.068 -275.782 -146.933 -128.29 -146.933 55.7574 GPRESSURE: 10500 -114.258 -320.056 -176.851 -236.378 -348.983 -141.344 -67.3272 -233.024 88.1897 PRESSAVG: 10500 -16.6446 4.19094 -45.1523 4.19094 -59.6876 -26.3092 -45.1523 -26.3092 5.81796 GPRESSAVG: 10500 -18.155 2.21893 -45.7353 4.21005 -59.5755 -23.4972 -44.6143 -27.8558 6.18288 TIMING: 10500 CPU: 101.041, 0.00949923/step Wall: 101.041, 0.00949922/step, 0.236161 hours remaining, 3726.847656 MB of memory in use. ENERGY: 10500 1924.5025 10387.2415 6894.2264 92.0778 -81390.3088 446.7002 0.0000 0.0000 24396.3476 -37249.2129 310.0320 -61645.5605 -37044.3714 309.5908 -125.2986 -125.0172 349373.5036 -23.5048 -23.8492 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 -474.905 86.3313 -59.9381 86.3313 86.2702 4.12454 -59.9381 4.12454 -761.483 GPRESSURE: 11000 -321.601 30.5441 50.0216 71.553 37.9021 33.6449 -269.897 -96.6261 -799.628 PRESSAVG: 11000 71.5976 3.83129 10.4168 3.83129 78.2819 -16.2306 10.4168 -16.2306 1.41294 GPRESSAVG: 11000 71.5079 5.53287 9.4779 5.41521 78.223 -15.6868 9.67734 -14.3311 1.53017 TIMING: 11000 CPU: 105.793, 0.00950492/step Wall: 105.793, 0.00950492/step, 0.234983 hours remaining, 3732.847656 MB of memory in use. ENERGY: 11000 1924.9198 10430.0638 6900.0298 91.7413 -81168.1241 407.9510 0.0000 0.0000 24583.8294 -36829.5890 312.4145 -61413.4184 -36488.2869 308.6855 -383.3723 -361.1088 349821.5035 50.4308 50.4204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 126.536 LDB: ============== END OF LOAD BALANCING =============== 126.536 LDB: =============== DONE WITH MIGRATION ================ 126.537 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.92 LDB: Largest compute 111 load 0.041478 is 12.5% of average load 0.331512 LDB: Average compute 0.011198 is 3.4% of average load 0.331512 LDB: TIME 126.923 LOAD: AVG 0.331512 MAX 0.361265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3732.85 MB LDB: TIME 126.924 LOAD: AVG 0.331512 MAX 0.361265 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3732.85 MB LDB: TIME 126.927 LOAD: AVG 0.331512 MAX 0.349338 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3732.85 MB LDB: ============== END OF LOAD BALANCING =============== 126.929 LDB: =============== DONE WITH MIGRATION ================ 126.931 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 11500 TO 310 KELVIN. PRESSURE: 11500 572.548 107.873 -69.494 107.873 -276.735 226.995 -69.494 226.995 188.973 GPRESSURE: 11500 479.245 -70.403 -67.1386 3.67 -128.542 208.412 -74.5441 93.588 225.858 PRESSAVG: 11500 27.0078 -72.9014 4.19353 -72.9014 4.4883 19.4701 4.19353 19.4701 3.50261 GPRESSAVG: 11500 27.9908 -73.8652 4.49817 -71.6574 5.55803 20.2004 3.60172 16.9141 4.40088 TIMING: 11500 CPU: 110.567, 0.00954859/step Wall: 110.567, 0.00954859/step, 0.234736 hours remaining, 3732.847656 MB of memory in use. ENERGY: 11500 1903.7904 10542.8104 6874.2075 93.8288 -81105.7689 485.1843 0.0000 0.0000 24736.7175 -36469.2300 314.3574 -61205.9475 -36151.8762 310.6725 161.5950 192.1868 350145.3045 11.6662 12.6499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 -64.696 -63.1621 -118.485 -63.1621 110.586 -469.027 -118.485 -469.027 211.819 GPRESSURE: 12000 -0.546994 -78.9517 -77.7295 -130.456 40.5504 -312.893 -159.844 -390.286 247.377 PRESSAVG: 12000 7.33713 -69.5281 -10.7775 -69.5281 50.5905 -50.85 -10.7775 -50.85 -3.18638 GPRESSAVG: 12000 8.25248 -69.0343 -10.2496 -69.9362 51.0426 -52.3284 -12.1958 -49.2307 -2.54206 TIMING: 12000 CPU: 115.339, 0.00954352/step Wall: 115.339, 0.00954352/step, 0.233286 hours remaining, 3732.847656 MB of memory in use. ENERGY: 12000 1885.8163 10416.1035 6928.0959 74.2030 -81088.9349 511.5994 0.0000 0.0000 24209.6748 -37063.4420 307.6597 -61273.1168 -36989.2157 310.9789 85.9028 95.7933 349436.9468 18.2471 18.9177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 -522.972 -39.9004 100.846 -39.9004 -583.304 244.558 100.846 244.558 260.384 GPRESSURE: 12500 -529.558 -42.8298 141.983 -197.053 -416.729 158.492 -152.417 155.404 148.108 PRESSAVG: 12500 -24.8407 -61.7048 20.5702 -61.7048 54.1533 18.8385 20.5702 18.8385 11.1666 GPRESSAVG: 12500 -24.87 -58.4925 20.8927 -61.1992 55.4268 18.0306 20.3589 20.7515 12.1752 TIMING: 12500 CPU: 120.1, 0.00952179/step Wall: 120.1, 0.00952179/step, 0.231432 hours remaining, 3732.847656 MB of memory in use. ENERGY: 12500 1949.1698 10360.2478 6922.6252 96.6844 -81467.3301 391.3457 0.0000 0.0000 24423.1658 -37324.0915 310.3728 -61747.2573 -37081.1496 309.2444 -281.9644 -266.0596 349830.3459 13.4931 14.2440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 141.894 LDB: ============== END OF LOAD BALANCING =============== 141.894 LDB: =============== DONE WITH MIGRATION ================ 141.895 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 142.281 LDB: Largest compute 111 load 0.046073 is 13.9% of average load 0.332006 LDB: Average compute 0.011242 is 3.4% of average load 0.332006 LDB: TIME 142.283 LOAD: AVG 0.332006 MAX 0.362469 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3732.85 MB LDB: TIME 142.285 LOAD: AVG 0.332006 MAX 0.362469 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3732.85 MB LDB: TIME 142.288 LOAD: AVG 0.332006 MAX 0.350008 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3732.85 MB LDB: ============== END OF LOAD BALANCING =============== 142.29 LDB: =============== DONE WITH MIGRATION ================ 142.292 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 -132.716 151.301 -148.545 151.301 -599.985 220.482 -148.545 220.482 -570.041 GPRESSURE: 13000 -52.0747 -15.194 -228.605 66.0835 -792.276 156.637 -8.79659 144.659 -455.618 PRESSAVG: 13000 -72.2231 -56.3542 39.4539 -56.3542 -55.053 28.066 39.4539 28.066 16.9612 GPRESSAVG: 13000 -73.9596 -54.121 38.969 -54.7558 -54.5168 29.414 40.9858 27.3153 18.4282 TIMING: 13000 CPU: 124.992, 0.00978322/step Wall: 124.992, 0.00978322/step, 0.236428 hours remaining, 3732.847656 MB of memory in use. ENERGY: 13000 1930.7266 10515.9651 6927.9087 96.3244 -81204.6064 350.1592 0.0000 0.0000 24520.6446 -36862.8778 311.6115 -61383.5224 -36610.3733 309.9120 -434.2471 -433.3226 349359.5244 -36.7717 -36.6827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 502.248 85.2669 -121.808 85.2669 -505.471 -310.307 -121.808 -310.307 331.547 GPRESSURE: 13500 481.454 -132.751 -65.5406 179.405 -305.275 -293.137 93.3393 -348.298 270.596 PRESSAVG: 13500 -6.20182 -35.4168 40.1934 -35.4168 0.376796 5.42545 40.1934 5.42545 7.81329 GPRESSAVG: 13500 -7.40702 -34.6438 37.6491 -34.2394 0.646708 3.59267 38.206 5.8653 6.91749 TIMING: 13500 CPU: 129.744, 0.00950383/step Wall: 129.744, 0.00950383/step, 0.228356 hours remaining, 3732.847656 MB of memory in use. ENERGY: 13500 1936.3056 10447.7748 6934.2197 99.1808 -81477.7026 533.1721 0.0000 0.0000 24203.4724 -37323.5773 307.5809 -61527.0496 -37368.5925 310.7196 109.4414 148.9248 349157.4057 0.6628 0.0524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 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 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 408.649 190.207 -159.609 190.207 -100.872 -53.7497 -159.609 -53.7497 -149.649 GPRESSURE: 14000 445.432 107.248 -97.2701 147.004 -132.476 76.8606 -201.506 -162.598 -104.43 PRESSAVG: 14000 -21.024 -34.4325 -31.6386 -34.4325 -68.8335 9.50142 -31.6386 9.50142 -15.2804 GPRESSAVG: 14000 -20.7939 -33.5183 -32.2324 -35.1388 -69.5392 10.8755 -31.0051 7.24175 -15.951 TIMING: 14000 CPU: 134.506, 0.00952464/step Wall: 134.506, 0.00952464/step, 0.227533 hours remaining, 3732.847656 MB of memory in use. ENERGY: 14000 1938.7121 10332.9788 6857.0577 89.0169 -81510.8655 609.7415 0.0000 0.0000 24335.0477 -37348.3107 309.2530 -61683.3584 -37180.5962 308.1458 52.7092 69.5086 349232.5374 -35.0460 -35.4280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 -445.067 58.7266 -25.4342 58.7266 -16.3832 292.445 -25.4342 292.445 -1118.25 GPRESSURE: 14500 -502.114 -5.18334 -33.1879 -44.7633 54.245 193.115 -243.735 129.021 -1005.56 PRESSAVG: 14500 58.6349 -56.9508 -41.829 -56.9508 -28.3678 47.7506 -41.829 47.7506 6.96551 GPRESSAVG: 14500 57.0051 -56.8743 -43.3351 -57.0196 -26.6341 47.4969 -40.9587 48.3961 5.57369 TIMING: 14500 CPU: 139.256, 0.00950048/step Wall: 139.256, 0.00950048/step, 0.225636 hours remaining, 3738.847656 MB of memory in use. ENERGY: 14500 1917.9959 10394.0316 6885.9092 108.5025 -81306.5212 358.0720 0.0000 0.0000 24463.8732 -37178.1369 310.8901 -61642.0100 -36892.4159 308.6565 -526.5684 -484.4751 349825.3563 12.4109 11.9815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 157.146 LDB: ============== END OF LOAD BALANCING =============== 157.146 LDB: =============== DONE WITH MIGRATION ================ 157.147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 157.526 LDB: Largest compute 111 load 0.043701 is 13.2% of average load 0.331849 LDB: Average compute 0.011265 is 3.4% of average load 0.331849 LDB: TIME 157.529 LOAD: AVG 0.331849 MAX 0.370009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.85 MB LDB: TIME 157.53 LOAD: AVG 0.331849 MAX 0.370009 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: TIME 157.534 LOAD: AVG 0.331849 MAX 0.349934 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: ============== END OF LOAD BALANCING =============== 157.536 LDB: =============== DONE WITH MIGRATION ================ 157.538 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 -333.553 -127.091 -303.824 -127.091 95.3009 154.599 -303.824 154.599 -345.716 GPRESSURE: 15000 -394.889 -171.338 -191.823 65.4082 115.622 239.971 -150.91 97.665 -383.502 PRESSAVG: 15000 -22.0631 -81.0869 72.4087 -81.0869 76.4898 106.575 72.4087 106.575 0.707955 GPRESSAVG: 15000 -20.9765 -80.4238 72.0344 -81.4688 77.1569 106.683 71.8531 110.019 1.44403 TIMING: 15000 CPU: 144.036, 0.00955896/step Wall: 144.036, 0.00955895/step, 0.225698 hours remaining, 3738.847656 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 1923.3841 10395.2919 6883.4771 85.9540 -81909.3030 700.6250 0.0000 0.0000 24305.4148 -37615.1560 308.8764 -61920.5709 -37545.1285 309.5111 -194.6561 -220.9229 348930.5038 18.3782 19.2081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -47.2628 12.9853 297.367 12.9853 -155.527 221.273 297.367 221.273 -590.188 GPRESSURE: 15500 -153.196 -22.6041 231.511 15.1755 -141.47 114.505 364.435 169.257 -534.754 PRESSAVG: 15500 -20.3509 -62.5331 23.5899 -62.5331 -32.1861 41.3922 23.5899 41.3922 4.53885 GPRESSAVG: 15500 -19.9519 -62.5498 25.1564 -62.1228 -31.7659 42.1403 22.9318 41.332 3.09276 TIMING: 15500 CPU: 148.787, 0.00950347/step Wall: 148.787, 0.00950347/step, 0.223068 hours remaining, 3738.847656 MB of memory in use. ENERGY: 15500 1932.2240 10460.7122 6837.5516 84.5690 -81454.5778 408.7640 0.0000 0.0000 24372.0189 -37358.7381 309.7228 -61730.7570 -37126.4358 308.6163 -264.3257 -276.4735 349446.9865 -15.9994 -16.2083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 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 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 254.041 -109.797 -264.294 -109.797 89.451 62.4081 -264.294 62.4081 314.614 GPRESSURE: 16000 292.554 -86.3245 -283.628 -45.8842 67.5126 27.9913 -421.874 -46.063 372.073 PRESSAVG: 16000 -58.4407 -10.4649 1.65019 -10.4649 -73.1434 23.8917 1.65019 23.8917 4.83319 GPRESSAVG: 16000 -57.3345 -8.45302 2.08745 -11.4022 -72.9661 24.871 3.82233 22.3445 5.73438 TIMING: 16000 CPU: 153.547, 0.00951857/step Wall: 153.547, 0.00951857/step, 0.2221 hours remaining, 3738.847656 MB of memory in use. ENERGY: 16000 1879.2349 10473.5471 6925.3262 92.6860 -81104.4367 445.3818 0.0000 0.0000 24308.6779 -36979.5828 308.9178 -61288.2607 -36821.0108 310.0169 219.3686 244.0465 349797.2516 -42.2503 -41.5221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 172.373 LDB: ============== END OF LOAD BALANCING =============== 172.373 LDB: =============== DONE WITH MIGRATION ================ 172.374 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 172.754 LDB: Largest compute 111 load 0.043478 is 13.1% of average load 0.331940 LDB: Average compute 0.011229 is 3.4% of average load 0.331940 LDB: TIME 172.757 LOAD: AVG 0.33194 MAX 0.372454 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.85 MB LDB: TIME 172.758 LOAD: AVG 0.33194 MAX 0.372454 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: TIME 172.762 LOAD: AVG 0.33194 MAX 0.349996 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: ============== END OF LOAD BALANCING =============== 172.765 LDB: =============== DONE WITH MIGRATION ================ 172.767 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 -280.487 -82.6297 -126.797 -82.6297 24.1474 -211.974 -126.797 -211.974 -200.109 GPRESSURE: 16500 -248.089 -195.932 -172.18 13.4857 -18.5839 -254.31 -160.241 -43.2013 -116.647 PRESSAVG: 16500 -85.6018 -56.4092 23.5084 -56.4092 -64.613 16.2981 23.5084 16.2981 6.12672 GPRESSAVG: 16500 -87.2621 -55.7641 22.7557 -56.007 -63.5591 15.0539 24.7392 17.941 6.37334 TIMING: 16500 CPU: 158.295, 0.00949689/step Wall: 158.295, 0.00949688/step, 0.220275 hours remaining, 3738.847656 MB of memory in use. ENERGY: 16500 1872.5881 10347.0233 6843.6292 102.2870 -81851.2433 842.6120 0.0000 0.0000 24552.7335 -37290.3703 312.0193 -61843.1037 -36968.8112 309.2187 -152.1495 -127.7734 349434.4532 -48.0294 -48.1493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -338.427 -20.0038 285.468 -20.0038 -115.188 -396.481 285.468 -396.481 -507.22 GPRESSURE: 17000 -268.36 -141.147 391.746 -82.2849 -65.68 -440.565 221.558 -308.314 -526 PRESSAVG: 17000 32.566 -19.7325 40.8639 -19.7325 78.4545 15.5834 40.8639 15.5834 16.2547 GPRESSAVG: 17000 32.166 -20.3522 40.9778 -17.4231 78.5521 17.3946 40.4145 15.9336 15.7588 TIMING: 17000 CPU: 163.022, 0.00945304/step Wall: 163.022, 0.00945304/step, 0.217945 hours remaining, 3738.847656 MB of memory in use. ENERGY: 17000 1958.1457 10549.0463 6904.8514 94.0131 -81552.9294 603.8261 0.0000 0.0000 24497.7470 -36945.2996 311.3206 -61443.0466 -36668.9736 309.9694 -320.2784 -286.6802 349249.4898 42.4251 42.1590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 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 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 -397.754 -30.2751 334.82 -30.2751 -102.024 -24.2212 334.82 -24.2212 510.801 GPRESSURE: 17500 -435.736 -17.7674 332.007 114.245 -53.0714 -48.9094 114.362 -0.341662 475.731 PRESSAVG: 17500 -15.1175 -51.9719 21.2897 -51.9719 -46.8435 1.46709 21.2897 1.46709 5.86736 GPRESSAVG: 17500 -14.3431 -51.9388 21.3291 -52.2162 -47.5404 0.991525 21.3376 1.5884 5.17455 TIMING: 17500 CPU: 167.728, 0.00941367/step Wall: 167.728, 0.00941367/step, 0.21573 hours remaining, 3738.847656 MB of memory in use. ENERGY: 17500 1871.9302 10420.0992 6878.1877 83.1773 -81396.8882 483.6808 0.0000 0.0000 24282.0271 -37377.7858 308.5792 -61659.8129 -37362.0043 311.0547 3.6746 -4.3589 349839.6279 -18.6979 -18.9030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 187.501 LDB: ============== END OF LOAD BALANCING =============== 187.501 LDB: =============== DONE WITH MIGRATION ================ 187.502 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 187.88 LDB: Largest compute 111 load 0.045901 is 13.8% of average load 0.332078 LDB: Average compute 0.011258 is 3.4% of average load 0.332078 LDB: TIME 187.882 LOAD: AVG 0.332078 MAX 0.362265 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.85 MB LDB: TIME 187.884 LOAD: AVG 0.332078 MAX 0.362265 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: TIME 187.89 LOAD: AVG 0.332078 MAX 0.350095 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: ============== END OF LOAD BALANCING =============== 187.892 LDB: =============== DONE WITH MIGRATION ================ 187.894 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 199.596 -23.4507 83.5369 -23.4507 293.178 129.828 83.5369 129.828 27.4797 GPRESSURE: 18000 169.931 -296.359 135.142 60.5392 291.745 85.033 121.865 203.027 125.205 PRESSAVG: 18000 26.9178 -50.4395 14.3828 -50.4395 -18.4402 15.0209 14.3828 15.0209 1.77562 GPRESSAVG: 18000 27.8492 -52.5575 13.4705 -52.0883 -17.2591 15.0975 15.9244 14.4452 1.62028 TIMING: 18000 CPU: 172.476, 0.00949437/step Wall: 172.476, 0.00949437/step, 0.216261 hours remaining, 3738.847656 MB of memory in use. ENERGY: 18000 1935.0081 10462.1869 6860.1471 90.6924 -81623.4919 619.6918 0.0000 0.0000 24319.9300 -37335.8356 309.0608 -61655.7656 -37261.5395 310.4943 173.4177 195.6271 349220.7952 3.4177 4.0701 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 -198.248 -418.76 102.228 -418.76 79.8747 -219.159 102.228 -219.159 322.963 GPRESSURE: 18500 -214.575 -346.767 131.944 -312.44 -12.3666 -43.4906 88.9506 37.648 438.602 PRESSAVG: 18500 1.06516 -65.1161 70.9016 -65.1161 35.3025 -52.6462 70.9016 -52.6462 -9.81122 GPRESSAVG: 18500 2.26291 -64.5416 69.3182 -62.925 33.2377 -51.0711 70.3629 -51.9693 -10.3952 TIMING: 18500 CPU: 177.204, 0.00945631/step Wall: 177.204, 0.00945631/step, 0.21408 hours remaining, 3738.847656 MB of memory in use. ENERGY: 18500 1878.7311 10509.5635 6899.6385 104.3787 -81592.3044 654.5627 0.0000 0.0000 24214.1534 -37331.2765 307.7166 -61545.4299 -37253.8953 309.9408 68.1964 70.5533 349321.5052 8.8522 8.3685 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 -406.917 -156.443 184.589 -156.443 -414.562 -138.878 184.589 -138.878 -157.299 GPRESSURE: 19000 -325.203 -273.345 253.28 -95.285 -507.367 -136.696 82.9259 -106.226 -170.703 PRESSAVG: 19000 -81.3692 -40.9885 -14.4604 -40.9885 -9.69003 -25.6176 -14.4604 -25.6176 -5.78099 GPRESSAVG: 19000 -80.8799 -39.3616 -15.1286 -38.9422 -9.07829 -24.1344 -13.8367 -25.284 -6.63115 TIMING: 19000 CPU: 181.92, 0.00943273/step Wall: 181.92, 0.00943273/step, 0.212236 hours remaining, 3738.847656 MB of memory in use. ENERGY: 19000 1891.9300 10566.6538 6831.5713 82.7260 -81322.1827 540.6509 0.0000 0.0000 24483.4036 -36925.2471 311.1383 -61408.6507 -36829.9341 311.3085 -326.2593 -334.4245 350747.9945 -32.2801 -32.1964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 202.644 LDB: ============== END OF LOAD BALANCING =============== 202.644 LDB: =============== DONE WITH MIGRATION ================ 202.645 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 203.022 LDB: Largest compute 111 load 0.043802 is 13.2% of average load 0.331547 LDB: Average compute 0.011223 is 3.4% of average load 0.331547 LDB: TIME 203.025 LOAD: AVG 0.331547 MAX 0.360331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.85 MB LDB: TIME 203.026 LOAD: AVG 0.331547 MAX 0.360331 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: TIME 203.03 LOAD: AVG 0.331547 MAX 0.349376 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: ============== END OF LOAD BALANCING =============== 203.033 LDB: =============== DONE WITH MIGRATION ================ 203.035 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 27.6131 -179.232 -215.984 -179.232 -597.116 62.185 -215.984 62.185 -217.313 GPRESSURE: 19500 7.26758 -65.5466 -49.1135 -278.38 -564.462 131.011 -305.577 278.896 -126.728 PRESSAVG: 19500 -147.148 1.91019 -56.9719 1.91019 -52.0019 -0.304802 -56.9719 -0.304802 -9.28443 GPRESSAVG: 19500 -145.835 1.5713 -57.8142 1.10832 -53.1646 -0.897492 -56.6226 1.08086 -9.3233 TIMING: 19500 CPU: 186.656, 0.00947107/step Wall: 186.656, 0.00947107/step, 0.211784 hours remaining, 3738.847656 MB of memory in use. ENERGY: 19500 1912.8743 10350.7836 6900.3948 82.3581 -81583.3978 576.5984 0.0000 0.0000 24430.8716 -37329.5170 310.4707 -61760.3885 -37187.1810 310.3053 -262.2721 -227.9740 349451.0441 -69.4782 -69.4408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 -437.564 -26.7979 83.8093 -26.7979 -820.152 -218.64 83.8093 -218.64 -634.908 GPRESSURE: 20000 -488.964 -106.683 181.73 -31.2471 -644.195 -255.087 190.217 -233.721 -669.571 PRESSAVG: 20000 -54.5636 -3.92651 16.8914 -3.92651 -7.24418 -7.99766 16.8914 -7.99766 -14.5349 GPRESSAVG: 20000 -56.1583 -4.97051 18.4096 -3.74378 -6.43095 -8.82121 17.8654 -8.43042 -13.4156 TIMING: 20000 CPU: 191.414, 0.00951604/step Wall: 191.414, 0.00951604/step, 0.211468 hours remaining, 3738.847656 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 1938.3267 10362.9394 6874.1800 94.1422 -81409.0592 358.7377 0.0000 0.0000 24574.0187 -37206.7144 312.2898 -61780.7332 -36862.0722 308.7312 -630.8745 -600.9102 349822.5346 -25.4475 -25.3349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -451.258 -89.5927 -42.8557 -89.5927 -243.142 40.6964 -42.8557 40.6964 351.873 GPRESSURE: 20500 -273.492 -76.5486 0.245681 -101.508 -296.844 50.9451 -63.3868 -42.0343 314.018 PRESSAVG: 20500 -56.3407 -27.7388 -43.5545 -27.7388 -3.93639 -1.11559 -43.5545 -1.11559 -0.294883 GPRESSAVG: 20500 -54.3937 -28.1613 -44.0515 -27.6856 -3.49245 -1.2342 -41.4916 -0.647415 -1.53051 TIMING: 20500 CPU: 196.144, 0.00946073/step Wall: 196.144, 0.00946073/step, 0.208925 hours remaining, 3738.847656 MB of memory in use. ENERGY: 20500 1920.2278 10442.1825 6887.3675 98.1391 -81002.0364 279.4781 0.0000 0.0000 24461.9682 -36912.6732 310.8659 -61374.6414 -36727.3154 309.5876 -114.1758 -85.4394 350991.0025 -20.1907 -19.8056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 217.793 LDB: ============== END OF LOAD BALANCING =============== 217.794 LDB: =============== DONE WITH MIGRATION ================ 217.795 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 218.172 LDB: Largest compute 3147 load 0.042230 is 12.8% of average load 0.331163 LDB: Average compute 0.011235 is 3.4% of average load 0.331163 LDB: TIME 218.174 LOAD: AVG 0.331163 MAX 0.372447 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.85 MB LDB: TIME 218.176 LOAD: AVG 0.331163 MAX 0.372447 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: TIME 218.18 LOAD: AVG 0.331163 MAX 0.349223 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: ============== END OF LOAD BALANCING =============== 218.182 LDB: =============== DONE WITH MIGRATION ================ 218.184 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 -686.749 -308.763 230.386 -308.763 125.343 42.0946 230.386 42.0946 -222.266 GPRESSURE: 21000 -566.677 -375.622 196.641 -54.8448 91.5568 -21.1185 242.589 -11.9719 -227.317 PRESSAVG: 21000 31.2416 -63.1894 -44.5209 -63.1894 -66.182 -18.9756 -44.5209 -18.9756 -4.12836 GPRESSAVG: 21000 30.9187 -62.6472 -43.3643 -62.2197 -66.7666 -19.2398 -44.2385 -18.0383 -5.14645 TIMING: 21000 CPU: 200.881, 0.00947488/step Wall: 200.881, 0.00947488/step, 0.207921 hours remaining, 3738.847656 MB of memory in use. ENERGY: 21000 1888.5513 10498.4991 6874.6655 79.4777 -81159.8883 495.6715 0.0000 0.0000 24554.1112 -36768.9120 312.0368 -61323.0232 -36513.6333 310.5050 -261.2238 -234.1455 350765.2362 -13.0229 -13.6648 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 374.385 46.617 -279.776 46.617 -206.544 77.3808 -279.776 77.3808 -172.025 GPRESSURE: 21500 431.078 2.76591 -391.826 112.56 -322.181 -196.132 -292.004 16.3403 -75.0189 PRESSAVG: 21500 -87.1405 -37.0207 29.5625 -37.0207 -87.1137 3.10107 29.5625 3.10107 5.09874 GPRESSAVG: 21500 -86.7983 -36.9613 28.8037 -37.9671 -86.6115 2.47531 30.2853 2.91556 4.91939 TIMING: 21500 CPU: 205.594, 0.00942521/step Wall: 205.594, 0.00942521/step, 0.205522 hours remaining, 3738.847656 MB of memory in use. ENERGY: 21500 1903.0450 10444.4996 6953.3139 80.7485 -80855.3041 434.0622 0.0000 0.0000 24395.6133 -36644.0217 310.0226 -61039.6350 -36493.3965 311.7581 -1.3945 11.2928 351492.3466 -56.3851 -56.1635 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 -81.294 -246.762 -342.408 -246.762 -2.64652 -170.515 -342.408 -170.515 -7.09052 GPRESSURE: 22000 46.3651 -215.952 -349.592 -241.224 -14.7217 -202.05 -423.131 -86.1937 -80.9156 PRESSAVG: 22000 -139.472 -28.9037 22.3488 -28.9037 -19.8615 -28.8163 22.3488 -28.8163 -3.18659 GPRESSAVG: 22000 -139.139 -28.8049 21.2538 -28.9781 -18.7771 -30.1668 21.8046 -29.8241 -2.64156 TIMING: 22000 CPU: 210.346, 0.00950411/step Wall: 210.346, 0.00950411/step, 0.205922 hours remaining, 3738.847656 MB of memory in use. ENERGY: 22000 1887.3315 10376.2483 6900.2665 86.8812 -81148.4051 471.2899 0.0000 0.0000 24515.3493 -36911.0383 311.5442 -61426.3876 -36606.4849 309.8345 -30.3437 -16.4241 351317.9011 -54.1733 -53.5194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 -674.324 -30.1471 357.549 -30.1471 66.6089 42.264 357.549 42.264 -32.036 GPRESSURE: 22500 -554.788 -175.879 232.448 -53.081 3.40978 -62.2112 476.765 28.5293 -10.6871 PRESSAVG: 22500 -100.863 -64.6061 63.4365 -64.6061 -60.0654 32.5087 63.4365 32.5087 1.59603 GPRESSAVG: 22500 -100.365 -64.0991 63.2049 -65.2865 -60.5739 33.2599 65.6135 33.9467 2.01575 TIMING: 22500 CPU: 215.065, 0.00943771/step Wall: 215.065, 0.00943771/step, 0.203173 hours remaining, 3738.847656 MB of memory in use. ENERGY: 22500 1903.1444 10329.8224 6848.2332 90.6487 -80965.6680 460.5495 0.0000 0.0000 24211.0255 -37122.2443 307.6769 -61333.2698 -36997.8355 309.9966 -213.2505 -187.3552 351737.5175 -53.1108 -52.9742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 232.956 LDB: ============== END OF LOAD BALANCING =============== 232.956 LDB: =============== DONE WITH MIGRATION ================ 232.957 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 233.333 LDB: Largest compute 762 load 0.044435 is 13.5% of average load 0.329944 LDB: Average compute 0.011194 is 3.4% of average load 0.329944 LDB: TIME 233.336 LOAD: AVG 0.329944 MAX 0.361625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.85 MB LDB: TIME 233.337 LOAD: AVG 0.329944 MAX 0.361625 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: TIME 233.34 LOAD: AVG 0.329944 MAX 0.347929 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: ============== END OF LOAD BALANCING =============== 233.343 LDB: =============== DONE WITH MIGRATION ================ 233.345 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 -315.687 -351.19 63.1637 -351.19 -49.3584 30.2494 63.1637 30.2494 -387.931 GPRESSURE: 23000 -324.782 -370.56 262.881 -280.929 -59.4359 119.278 -7.25436 144.949 -341.122 PRESSAVG: 23000 -112.287 -16.2074 46.1124 -16.2074 -151.481 7.73511 46.1124 7.73511 6.2811 GPRESSAVG: 23000 -111.524 -12.8153 45.0133 -17.0585 -151.369 8.18359 44.2781 7.93434 5.72499 TIMING: 23000 CPU: 219.806, 0.00948259/step Wall: 219.806, 0.00948259/step, 0.202822 hours remaining, 3738.847656 MB of memory in use. ENERGY: 23000 1899.5495 10316.1926 6878.2877 95.5100 -81036.9595 473.3259 0.0000 0.0000 24623.4307 -36750.6629 312.9178 -61374.0936 -36499.1978 309.7173 -250.9920 -241.7800 351821.6123 -85.8288 -85.7226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 441.468 -257.575 247.229 -257.575 55.3679 648.017 247.229 648.017 475.17 GPRESSURE: 23500 364.269 -319.446 310.087 22.3142 49.2549 669.787 55.4312 560.328 596.218 PRESSAVG: 23500 -85.141 -86.6874 47.1681 -86.6874 -40.0962 1.15874 47.1681 1.15874 0.0400462 GPRESSAVG: 23500 -84.2743 -87.1376 46.926 -86.58 -40.7005 1.36708 48.2373 4.32898 -1.26327 TIMING: 23500 CPU: 224.538, 0.00946433/step Wall: 224.538, 0.00946433/step, 0.201117 hours remaining, 3738.847656 MB of memory in use. ENERGY: 23500 1955.7897 10420.3233 6862.6159 100.5322 -81705.1866 842.4820 0.0000 0.0000 24446.9973 -37076.4462 310.6756 -61523.4435 -36875.7830 310.0909 324.0019 336.5808 350621.7809 -41.7324 -42.0794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES 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 -88.52 50.1091 137.008 50.1091 348.474 141.061 137.008 141.061 144.581 GPRESSURE: 24000 45.4776 34.3869 162.267 47.4417 387.993 355.177 83.3512 35.4028 131.697 PRESSAVG: 24000 -60.0341 -29.2107 -11.4835 -29.2107 -77.8906 23.284 -11.4835 23.284 -4.58564 GPRESSAVG: 24000 -59.8858 -31.1367 -12.7295 -27.9128 -77.8113 23.9681 -11.8671 21.8072 -3.60641 TIMING: 24000 CPU: 229.257, 0.00943614/step Wall: 229.257, 0.00943614/step, 0.199207 hours remaining, 3738.847656 MB of memory in use. ENERGY: 24000 1881.6522 10334.3895 6877.2014 84.4891 -81386.9480 687.0790 0.0000 0.0000 24454.8549 -37067.2818 310.7755 -61522.1367 -36928.4477 310.0421 134.8448 188.3889 350292.2504 -47.5034 -47.1012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 248.097 LDB: ============== END OF LOAD BALANCING =============== 248.098 LDB: =============== DONE WITH MIGRATION ================ 248.099 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 248.478 LDB: Largest compute 1730 load 0.039715 is 12.0% of average load 0.331331 LDB: Average compute 0.011194 is 3.4% of average load 0.331331 LDB: TIME 248.48 LOAD: AVG 0.331331 MAX 0.36046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.85 MB LDB: TIME 248.482 LOAD: AVG 0.331331 MAX 0.36046 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3738.85 MB LDB: TIME 248.486 LOAD: AVG 0.331331 MAX 0.349355 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3738.85 MB LDB: ============== END OF LOAD BALANCING =============== 248.489 LDB: =============== DONE WITH MIGRATION ================ 248.491 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 322.836 130.914 237.05 130.914 267.043 -301.222 237.05 -301.222 410.12 GPRESSURE: 24500 216.603 193.705 174.775 170.592 364.956 -268.458 146.15 -464.551 464.028 PRESSAVG: 24500 -81.1376 -19.2942 -60.5654 -19.2942 -66.6889 -8.79007 -60.5654 -8.79007 8.19564 GPRESSAVG: 24500 -79.2944 -21.5665 -60.1521 -18.1778 -66.1049 -9.7066 -60.7719 -8.55083 9.35069 TIMING: 24500 CPU: 234.033, 0.00955335/step Wall: 234.033, 0.00955335/step, 0.200355 hours remaining, 3738.847656 MB of memory in use. ENERGY: 24500 1910.2663 10515.1580 6950.4487 92.3153 -81359.1606 545.9716 0.0000 0.0000 24335.6657 -37009.3351 309.2608 -61345.0008 -36922.8501 311.1344 333.3330 348.5291 349641.6146 -46.5436 -45.3495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 74.8412 -116.646 38.8304 -116.646 9.67287 -344.902 38.8304 -344.902 -14.5052 GPRESSURE: 25000 137.818 116.468 67.405 -346.51 13.8524 -155.584 -39.76 -250.743 -59.2294 PRESSAVG: 25000 -59.0025 -52.2915 -65.7411 -52.2915 -92.1201 -22.3916 -65.7411 -22.3916 -5.61993 GPRESSAVG: 25000 -59.4516 -50.313 -67.0128 -51.5175 -93.5173 -21.3094 -67.7366 -23.0407 -3.79496 TIMING: 25000 CPU: 238.767, 0.00946815/step Wall: 238.767, 0.00946815/step, 0.197253 hours remaining, 3738.847656 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 1862.9624 10577.2007 6905.7770 94.2260 -81503.6449 609.6258 0.0000 0.0000 24386.1922 -37067.6608 309.9029 -61453.8530 -36958.7477 310.4103 23.3363 30.8135 348880.4846 -52.2475 -52.2546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 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 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 -50.5323 -51.2603 43.3649 -51.2603 108.184 -3.59223 43.3649 -3.59223 -180.265 GPRESSURE: 25500 -55.8924 20.7796 110.044 -80.896 206.64 -113.412 56.3293 -111.927 -194.424 PRESSAVG: 25500 -48.8912 -45.9639 -75.3183 -45.9639 -54.053 36.2867 -75.3183 36.2867 1.28617 GPRESSAVG: 25500 -48.2272 -46.4015 -74.2258 -47.2934 -54.4445 35.2664 -77.8524 37.2531 0.566085 TIMING: 25500 CPU: 243.522, 0.00950989/step Wall: 243.522, 0.00950989/step, 0.196802 hours remaining, 3738.847656 MB of memory in use. ENERGY: 25500 1944.5702 10411.8462 6873.8668 106.4134 -81337.7104 598.6133 0.0000 0.0000 24367.7109 -37034.6896 309.6680 -61402.4005 -36889.0711 309.7547 -40.8709 -14.5587 350929.0560 -33.8860 -34.0352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 263.299 LDB: ============== END OF LOAD BALANCING =============== 263.299 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 263.301 LDB: ============= START OF LOAD BALANCING ============== 263.684 LDB: Largest compute 111 load 0.043211 is 13.1% of average load 0.330128 LDB: Average compute 0.011206 is 3.4% of average load 0.330128 LDB: TIME 263.686 LOAD: AVG 0.330128 MAX 0.357623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3738.85 MB LDB: TIME 263.688 LOAD: AVG 0.330128 MAX 0.357623 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3738.85 MB LDB: TIME 263.693 LOAD: AVG 0.330128 MAX 0.348042 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3738.85 MB LDB: ============== END OF LOAD BALANCING =============== 263.695 LDB: =============== DONE WITH MIGRATION ================ 263.697 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 108.623 96.424 15.3076 96.424 -598.714 -254.165 15.3076 -254.165 -329.869 GPRESSURE: 26000 19.2325 113.135 -101.479 17.5221 -467.018 -214.375 92.392 -136.751 -282.184 PRESSAVG: 26000 -22.3508 6.12951 -14.9828 6.12951 -62.688 8.97145 -14.9828 8.97145 3.21114 GPRESSAVG: 26000 -21.143 7.54086 -16.7196 7.11382 -62.5464 7.99657 -14.9139 8.56379 2.86162 TIMING: 26000 CPU: 248.316, 0.00958747/step Wall: 248.316, 0.00958747/step, 0.197076 hours remaining, 3744.847656 MB of memory in use. ENERGY: 26000 1872.1514 10607.7335 6840.2332 96.3573 -81338.0576 624.7428 0.0000 0.0000 24426.2151 -36870.6243 310.4115 -61296.8393 -36705.3212 310.5992 -273.3202 -243.3232 350774.7334 -27.2759 -26.9426 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 177.702 152.203 -332.186 152.203 134.073 -186.035 -332.186 -186.035 152.9 GPRESSURE: 26500 312.561 198.462 -385.111 260.688 52.3045 -189.786 -251.647 -206.297 203.042 PRESSAVG: 26500 -76.7051 -15.0686 -1.88978 -15.0686 -64.0261 26.4286 -1.88978 26.4286 -10.2634 GPRESSAVG: 26500 -74.2095 -14.2093 -1.32897 -14.8642 -62.6694 27.5233 -1.92196 26.0595 -10.3025 TIMING: 26500 CPU: 253.103, 0.00957339/step Wall: 253.103, 0.00957339/step, 0.195457 hours remaining, 3744.847656 MB of memory in use. ENERGY: 26500 1868.8917 10496.5642 6920.6742 78.4545 -81213.3586 513.3535 0.0000 0.0000 24564.1944 -36771.2261 312.1650 -61335.4205 -36510.6498 310.6312 154.8916 189.3027 350139.2510 -50.3315 -49.0605 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 -348.778 -30.9167 -286.46 -30.9167 122.081 262.675 -286.46 262.675 14.5382 GPRESSURE: 27000 -292.346 -223.817 -344.15 -5.84942 187.007 126.293 -191.546 339.775 17.3438 PRESSAVG: 27000 -51.408 -66.6175 -2.38507 -66.6175 -118.312 18.944 -2.38507 18.944 -16.8657 GPRESSAVG: 27000 -53.6699 -66.6814 -0.322713 -64.7184 -118.651 20.1093 -1.02769 19.6715 -16.4358 TIMING: 27000 CPU: 257.844, 0.00948321/step Wall: 257.844, 0.00948321/step, 0.192299 hours remaining, 3750.847656 MB of memory in use. ENERGY: 27000 1935.1979 10423.6437 6958.9510 89.8861 -81448.4952 638.2287 0.0000 0.0000 24452.8599 -36949.7279 310.7501 -61402.5878 -36685.5275 311.1792 -70.7196 -29.3318 348587.3672 -62.1953 -62.9188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 278.553 LDB: ============== END OF LOAD BALANCING =============== 278.553 LDB: =============== DONE WITH MIGRATION ================ 278.554 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 278.933 LDB: Largest compute 1040 load 0.043933 is 13.3% of average load 0.331022 LDB: Average compute 0.011234 is 3.4% of average load 0.331022 LDB: TIME 278.935 LOAD: AVG 0.331022 MAX 0.373036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3750.85 MB LDB: TIME 278.937 LOAD: AVG 0.331022 MAX 0.373036 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3750.85 MB LDB: TIME 278.94 LOAD: AVG 0.331022 MAX 0.348987 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3750.85 MB LDB: ============== END OF LOAD BALANCING =============== 278.942 LDB: =============== DONE WITH MIGRATION ================ 278.944 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 217.679 248.289 -255.72 248.289 -40.2849 179.442 -255.72 179.442 -46.2099 GPRESSURE: 27500 189.038 213.15 -188.646 61.5678 -40.9568 68.554 -277.395 17.1759 -27.1358 PRESSAVG: 27500 -26.3289 18.8959 13.3759 18.8959 -121.045 4.44176 13.3759 4.44176 -6.37413 GPRESSAVG: 27500 -26.1119 20.7878 14.1983 21.1349 -120.907 5.00193 13.7368 5.04424 -5.79271 TIMING: 27500 CPU: 262.583, 0.00947786/step Wall: 262.583, 0.00947786/step, 0.190874 hours remaining, 3750.847656 MB of memory in use. ENERGY: 27500 1901.3469 10441.9899 6904.2245 84.3769 -81178.6966 472.5112 0.0000 0.0000 24512.2513 -36861.9959 311.5049 -61374.2473 -36618.7309 310.1109 43.7282 40.3151 350196.4099 -51.2494 -50.9373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 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 28000 TO 310 KELVIN. PRESSURE: 28000 -222.295 -81.8263 56.9319 -81.8263 162.546 455.557 56.9319 455.557 151.646 GPRESSURE: 28000 -103.954 -221.916 52.9602 94.8122 72.5351 487.306 15.5191 312.868 228.196 PRESSAVG: 28000 21.5609 -40.9766 6.14572 -40.9766 6.22608 16.0009 6.14572 16.0009 3.89902 GPRESSAVG: 28000 24.2842 -39.6699 6.66241 -42.3311 5.11615 14.0568 3.43712 16.393 2.81838 TIMING: 28000 CPU: 267.37, 0.00957355/step Wall: 267.37, 0.00957355/step, 0.191471 hours remaining, 3750.847656 MB of memory in use. ENERGY: 28000 1874.5185 10430.1795 6969.0971 88.6085 -81240.6904 529.9534 0.0000 0.0000 24479.4541 -36868.8792 311.0881 -61348.3333 -36715.8872 311.8559 30.6322 65.5922 348569.6587 10.5620 10.7396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 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 28500 TO 310 KELVIN. PRESSURE: 28500 -41.7467 271.457 -245.108 271.457 408.86 -8.37281 -245.108 -8.37281 275.912 GPRESSURE: 28500 66.1984 195.712 -262.565 134.671 403.727 -37.0864 19.04 284.193 211.175 PRESSAVG: 28500 -45.8536 -50.5502 37.7846 -50.5502 30.7203 -18.0472 37.7846 -18.0472 -0.786833 GPRESSAVG: 28500 -46.3718 -52.3776 38.5423 -50.6377 31.4154 -19.3699 37.2757 -18.8943 -0.696283 TIMING: 28500 CPU: 272.118, 0.00949697/step Wall: 272.118, 0.00949697/step, 0.18862 hours remaining, 3750.847656 MB of memory in use. ENERGY: 28500 1870.3925 10497.7731 6888.2304 91.0791 -81339.5197 462.6135 0.0000 0.0000 24391.1042 -37138.3269 309.9653 -61529.4311 -37006.6000 309.9140 214.3419 227.0334 348476.5125 -5.3067 -5.2175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 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 LDB: ============= START OF LOAD BALANCING ============== 293.887 LDB: ============== END OF LOAD BALANCING =============== 293.887 LDB: =============== DONE WITH MIGRATION ================ 293.889 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 294.265 LDB: Largest compute 111 load 0.044200 is 13.3% of average load 0.331826 LDB: Average compute 0.011279 is 3.4% of average load 0.331826 LDB: TIME 294.267 LOAD: AVG 0.331826 MAX 0.364829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3750.85 MB LDB: TIME 294.269 LOAD: AVG 0.331826 MAX 0.364829 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3750.85 MB LDB: TIME 294.273 LOAD: AVG 0.331826 MAX 0.3499 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3750.85 MB LDB: ============== END OF LOAD BALANCING =============== 294.275 LDB: =============== DONE WITH MIGRATION ================ 294.277 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 -70.2377 -90.8819 45.9274 -90.8819 167.121 -138.725 45.9274 -138.725 -691.186 GPRESSURE: 29000 -55.105 -4.21795 74.0644 3.1885 139.298 -195.866 -23.6194 -142.283 -635.534 PRESSAVG: 29000 47.8729 6.45952 -38.4198 6.45952 88.4701 -7.54825 -38.4198 -7.54825 8.52941 GPRESSAVG: 29000 47.9425 6.6666 -39.3179 5.98649 87.1429 -8.55727 -39.1529 -7.43319 7.37466 TIMING: 29000 CPU: 276.978, 0.00971952/step Wall: 276.978, 0.00971952/step, 0.191691 hours remaining, 3750.847656 MB of memory in use. ENERGY: 29000 1876.3740 10468.5661 6906.9170 89.4580 -81374.9875 572.3674 0.0000 0.0000 24475.0965 -36986.2085 311.0327 -61461.3050 -36767.3510 310.1616 -198.1006 -183.7801 348214.0922 48.2908 47.4867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 5.1049 -142.271 283.902 -142.271 84.1372 -59.7505 283.902 -59.7505 347.971 GPRESSURE: 29500 -7.78893 -299.438 228.963 -207.736 90.4842 -63.2597 244.559 -175.762 364.715 PRESSAVG: 29500 -52.089 -3.1632 10.369 -3.1632 26.0352 -8.65008 10.369 -8.65008 2.37478 GPRESSAVG: 29500 -52.5373 -4.35207 10.3647 -3.16967 28.0892 -8.62456 9.96761 -8.33637 1.74266 TIMING: 29500 CPU: 281.753, 0.0095488/step Wall: 281.753, 0.0095488/step, 0.186997 hours remaining, 3750.847656 MB of memory in use. ENERGY: 29500 1893.7077 10455.8935 6819.6393 92.5183 -81341.9352 544.9494 0.0000 0.0000 24505.0272 -37030.1997 311.4131 -61535.2269 -36885.1258 311.7875 145.7376 149.1367 348891.8552 -7.8930 -7.5685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 -510.977 -250.691 220.888 -250.691 -436.244 -115.039 220.888 -115.039 6.19763 GPRESSURE: 30000 -493.874 -141.577 154.6 -252.053 -358.135 -103.953 53.5625 -127.976 -22.2201 PRESSAVG: 30000 -35.423 19.572 -46.4653 19.572 49.2127 -22.5742 -46.4653 -22.5742 3.88149 GPRESSAVG: 30000 -35.7631 20.2299 -46.5384 19.0157 49.0322 -23.8975 -43.1413 -20.4727 3.95779 TIMING: 30000 CPU: 286.548, 0.0095914/step Wall: 286.548, 0.0095914/step, 0.1865 hours remaining, 3750.847656 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 1868.5675 10393.4127 6881.9414 85.3666 -81181.2755 598.3215 0.0000 0.0000 24466.6939 -36886.9719 310.9259 -61353.6658 -36774.2679 310.3846 -313.6746 -291.4098 350712.2871 5.8904 5.7423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 69.268 71.2651 118.452 71.2651 292.209 -81.393 118.452 -81.393 222.608 GPRESSURE: 30500 170.933 56.4614 270.337 11.8867 212.485 -170.679 208.178 -58.4453 332.759 PRESSAVG: 30500 -30.3346 -49.184 -52.7087 -49.184 15.6178 30.8233 -52.7087 30.8233 -2.96431 GPRESSAVG: 30500 -29.7748 -51.3627 -53.2226 -49.937 15.8414 32.0805 -51.4459 29.3014 -2.24458 TIMING: 30500 CPU: 291.294, 0.00949217/step Wall: 291.294, 0.00949217/step, 0.183252 hours remaining, 3750.847656 MB of memory in use. ENERGY: 30500 1889.0745 10436.3747 6926.3113 87.6886 -81258.5325 624.4907 0.0000 0.0000 24436.6040 -36857.9887 310.5435 -61294.5927 -36706.8775 310.0289 194.6951 238.7257 349918.1267 -5.8937 -5.3927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 309.192 LDB: ============== END OF LOAD BALANCING =============== 309.192 LDB: =============== DONE WITH MIGRATION ================ 309.193 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 309.57 LDB: Largest compute 111 load 0.044729 is 13.5% of average load 0.331086 LDB: Average compute 0.011241 is 3.4% of average load 0.331086 LDB: TIME 309.573 LOAD: AVG 0.331086 MAX 0.357766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3750.85 MB LDB: TIME 309.575 LOAD: AVG 0.331086 MAX 0.357766 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3750.85 MB LDB: TIME 309.578 LOAD: AVG 0.331086 MAX 0.349113 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3750.85 MB LDB: ============== END OF LOAD BALANCING =============== 309.58 LDB: =============== DONE WITH MIGRATION ================ 309.582 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 494.598 145.497 105.307 145.497 616.381 -178.966 105.307 -178.966 330.141 GPRESSURE: 31000 419.25 250.816 144.8 149.13 672.617 -235.592 -105.888 -94.0978 459.006 PRESSAVG: 31000 17.2481 5.1965 8.07081 5.1965 95.1132 29.4363 8.07081 29.4363 14.8936 GPRESSAVG: 31000 18.027 5.22825 6.98622 6.23471 94.5271 29.1723 7.47838 29.1297 15.0367 TIMING: 31000 CPU: 296.069, 0.00954894/step Wall: 296.069, 0.00954894/step, 0.183021 hours remaining, 3750.847656 MB of memory in use. ENERGY: 31000 1937.3052 10529.3509 6934.5434 93.8091 -81718.6197 927.5058 0.0000 0.0000 24554.0037 -36742.1016 312.0355 -61296.1053 -36550.3630 311.0044 480.3733 516.9574 349379.7915 42.4183 42.5303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -174.143 -361.925 -64.5892 -361.925 -138.848 400.757 -64.5892 400.757 28.1372 GPRESSURE: 31500 -164.039 -229.621 -210.309 -347.457 -98.0957 354.502 -82.9411 157.849 -14.5705 PRESSAVG: 31500 -64.2831 -34.2826 -25.302 -34.2826 10.9291 18.7271 -25.302 18.7271 -6.66562 GPRESSAVG: 31500 -64.247 -34.1019 -25.8204 -35.4072 9.47526 18.1686 -25.2521 18.0482 -6.38014 TIMING: 31500 CPU: 300.812, 0.00948713/step Wall: 300.812, 0.00948713/step, 0.180519 hours remaining, 3750.847656 MB of memory in use. ENERGY: 31500 1892.6795 10428.1291 6876.2452 102.9137 -81367.3508 721.0840 0.0000 0.0000 24463.6189 -36882.6804 310.8869 -61346.2993 -36697.3483 310.7434 -94.9515 -92.2352 350353.3250 -20.0065 -20.3840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 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 32000 TO 310 KELVIN. PRESSURE: 32000 -11.7661 -30.3719 73.5898 -30.3719 -419.442 12.4695 73.5898 12.4695 -113.585 GPRESSURE: 32000 55.1813 -58.798 44.9792 -165.824 -261.789 -18.6336 -112.718 88.7919 -244.339 PRESSAVG: 32000 -44.5416 28.8116 -8.53495 28.8116 -9.6179 -2.89786 -8.53495 -2.89786 -4.3055 GPRESSAVG: 32000 -43.7527 28.1922 -9.06993 29.6386 -10.3981 -1.80077 -8.64128 -1.91919 -4.64376 TIMING: 32000 CPU: 305.64, 0.00965456/step Wall: 305.64, 0.00965456/step, 0.182364 hours remaining, 3750.847656 MB of memory in use. ENERGY: 32000 1933.7855 10419.6908 6882.8219 87.1495 -81569.8817 684.5511 0.0000 0.0000 24377.9306 -37183.9523 309.7979 -61561.8829 -36983.0249 310.0793 -181.5978 -150.3157 350524.3816 -19.4883 -19.5982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 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 LDB: ============= START OF LOAD BALANCING ============== 324.487 LDB: ============== END OF LOAD BALANCING =============== 324.488 LDB: =============== DONE WITH MIGRATION ================ 324.489 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 324.872 LDB: Largest compute 111 load 0.041560 is 12.5% of average load 0.331229 LDB: Average compute 0.011215 is 3.4% of average load 0.331229 LDB: TIME 324.874 LOAD: AVG 0.331229 MAX 0.360651 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3750.85 MB LDB: TIME 324.876 LOAD: AVG 0.331229 MAX 0.360651 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3750.85 MB LDB: TIME 324.878 LOAD: AVG 0.331229 MAX 0.349036 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3750.85 MB LDB: ============== END OF LOAD BALANCING =============== 324.881 LDB: =============== DONE WITH MIGRATION ================ 324.883 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 134.27 -352.705 -265.175 -352.705 -445.438 -118.248 -265.175 -118.248 1034.88 GPRESSURE: 32500 310.256 -262.093 -312.477 -403.579 -568.383 100.235 -346.245 -108.874 1052.17 PRESSAVG: 32500 -78.0622 34.1525 -14.1355 34.1525 -136.128 -29.0619 -14.1355 -29.0619 -9.94632 GPRESSAVG: 32500 -78.2775 36.6258 -15.7527 33.2421 -139.364 -30.4079 -15.2407 -29.8276 -9.09837 TIMING: 32500 CPU: 310.422, 0.0095639/step Wall: 310.422, 0.0095639/step, 0.179323 hours remaining, 3750.847656 MB of memory in use. ENERGY: 32500 1893.3111 10440.1069 6887.3144 99.6745 -81206.6938 537.1483 0.0000 0.0000 24479.2289 -36869.9097 311.0852 -61349.1386 -36627.8687 309.4765 241.2377 264.6805 351345.5266 -74.7121 -75.5799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 75.9635 -14.9754 240.299 -14.9754 215.855 -2.30176 240.299 -2.30176 -369.572 GPRESSURE: 33000 141.446 -55.2741 180.398 -30.3308 256.439 -78.8739 96.3263 -91.0407 -413.772 PRESSAVG: 33000 -45.9732 -27.0542 -44.1829 -27.0542 -60.8908 -11.9807 -44.1829 -11.9807 2.05041 GPRESSAVG: 33000 -42.6388 -29.0518 -41.806 -25.5045 -61.4551 -11.5286 -44.8488 -11.9919 2.44349 TIMING: 33000 CPU: 315.205, 0.00956759/step Wall: 315.205, 0.00956759/step, 0.178063 hours remaining, 3750.847656 MB of memory in use. ENERGY: 33000 1942.1319 10512.8636 6916.0086 99.3537 -81113.9047 542.0973 0.0000 0.0000 24362.7200 -36738.7296 309.6046 -61101.4496 -36622.7283 310.6582 -25.9178 -5.2957 351597.7684 -34.9379 -33.8835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -93.0225 -183.843 29.9624 -183.843 -422.259 6.07242 29.9624 6.07242 -611.658 GPRESSURE: 33500 -40.045 -154.442 102.303 -108.133 -447.686 -30.5571 -83.2455 -46.6342 -599.667 PRESSAVG: 33500 -26.4073 -6.05626 -17.5517 -6.05626 -99.6221 5.7733 -17.5517 5.7733 -0.0447919 GPRESSAVG: 33500 -27.5792 -7.34611 -18.8686 -4.10047 -99.5576 5.32727 -18.7314 5.18402 -0.679037 TIMING: 33500 CPU: 319.967, 0.0095222/step Wall: 319.967, 0.0095222/step, 0.175896 hours remaining, 3756.847656 MB of memory in use. ENERGY: 33500 1963.9171 10386.6228 6959.3463 91.8396 -81415.9738 668.5587 0.0000 0.0000 24375.9411 -36969.7483 309.7726 -61345.6894 -36853.8071 311.0468 -375.6464 -362.4657 350714.6789 -42.0247 -42.6053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 339.771 LDB: ============== END OF LOAD BALANCING =============== 339.771 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 339.773 LDB: ============= START OF LOAD BALANCING ============== 340.153 LDB: Largest compute 762 load 0.040059 is 12.1% of average load 0.330736 LDB: Average compute 0.011216 is 3.4% of average load 0.330736 LDB: TIME 340.155 LOAD: AVG 0.330736 MAX 0.36094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3756.85 MB LDB: TIME 340.157 LOAD: AVG 0.330736 MAX 0.36094 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3756.85 MB LDB: TIME 340.16 LOAD: AVG 0.330736 MAX 0.34877 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3756.85 MB LDB: ============== END OF LOAD BALANCING =============== 340.163 LDB: =============== DONE WITH MIGRATION ================ 340.165 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 -578.724 -109.201 45.6945 -109.201 -51.2118 -78.8002 45.6945 -78.8002 -382.948 GPRESSURE: 34000 -557.223 68.3302 105.918 -142.995 91.4935 -90.7566 223.603 -128.944 -350.138 PRESSAVG: 34000 -16.2665 -33.0651 26.1368 -33.0651 -123.682 19.2038 26.1368 19.2038 2.09027 GPRESSAVG: 34000 -15.3711 -32.8469 26.5192 -31.988 -124.422 19.171 23.2801 19.2361 2.65711 TIMING: 34000 CPU: 324.772, 0.00961179/step Wall: 324.772, 0.00961179/step, 0.176216 hours remaining, 3756.847656 MB of memory in use. ENERGY: 34000 1864.6476 10380.7679 6927.5722 97.4767 -81104.1779 331.0942 0.0000 0.0000 24799.4432 -36703.1759 315.1546 -61502.6192 -36321.2852 308.7511 -337.6277 -271.9559 351358.6353 -45.9528 -45.7121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 90.3899 86.7009 -427.057 86.7009 16.7231 23.6021 -427.057 23.6021 331.8 GPRESSURE: 34500 29.399 3.36526 -522.315 -125.875 90.0348 44.4333 -193.806 278.017 387.63 PRESSAVG: 34500 -158.555 2.02667 30.6062 2.02667 -127.033 17.322 30.6062 17.322 0.821004 GPRESSAVG: 34500 -157.917 0.303264 33.2463 1.70626 -128.994 16.6219 32.5653 19.1084 1.54296 TIMING: 34500 CPU: 329.546, 0.00954635/step Wall: 329.546, 0.00954635/step, 0.173691 hours remaining, 3756.847656 MB of memory in use. ENERGY: 34500 1912.3367 10508.9990 6876.6891 87.6146 -81105.1723 503.2175 0.0000 0.0000 24362.6917 -36853.6236 309.6043 -61216.3153 -36788.3317 311.0736 146.3045 169.0213 349143.0078 -94.9224 -95.1229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 -248.17 78.4612 -96.7383 78.4612 -522.795 51.157 -96.7383 51.157 -273.684 GPRESSURE: 35000 -171.14 87.2913 -43.5835 17.3383 -533.153 98.2759 111.116 163.817 -201.011 PRESSAVG: 35000 -23.7726 18.9551 -18.7268 18.9551 -95.8629 20.5507 -18.7268 20.5507 2.20854 GPRESSAVG: 35000 -22.4786 20.1698 -18.6014 19.9976 -96.9742 21.1247 -19.2171 20.7763 2.78742 TIMING: 35000 CPU: 334.331, 0.00957118/step Wall: 334.331, 0.00957118/step, 0.172813 hours remaining, 3756.847656 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 1901.7822 10430.0318 6911.8279 95.9263 -80956.6931 392.0352 0.0000 0.0000 24559.1837 -36665.9060 312.1013 -61225.0897 -36480.7680 311.6150 -348.2163 -301.7677 350068.9629 -39.1423 -38.8885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 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 LDB: ============= START OF LOAD BALANCING ============== 355.116 LDB: ============== END OF LOAD BALANCING =============== 355.116 LDB: =============== DONE WITH MIGRATION ================ 355.117 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 355.509 LDB: Largest compute 111 load 0.041436 is 12.5% of average load 0.332380 LDB: Average compute 0.011273 is 3.4% of average load 0.332380 LDB: TIME 355.512 LOAD: AVG 0.33238 MAX 0.35992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3756.85 MB LDB: TIME 355.514 LOAD: AVG 0.33238 MAX 0.35992 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3756.85 MB LDB: TIME 355.517 LOAD: AVG 0.33238 MAX 0.35031 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3756.85 MB LDB: ============== END OF LOAD BALANCING =============== 355.519 LDB: =============== DONE WITH MIGRATION ================ 355.521 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 509.849 -259.556 94.7727 -259.556 247.517 -33.6929 94.7727 -33.6929 -270.319 GPRESSURE: 35500 637.852 -432.508 198.963 -104.471 79.1186 -201.601 115.548 86.6601 -211.638 PRESSAVG: 35500 10.3857 -8.05283 3.46045 -8.05283 -46.2985 -1.93608 3.46045 -1.93608 4.50058 GPRESSAVG: 35500 7.63011 -10.015 1.6048 -6.09884 -45.3239 -1.79219 5.92803 -1.24075 4.23747 TIMING: 35500 CPU: 339.169, 0.00967523/step Wall: 339.169, 0.00967523/step, 0.173348 hours remaining, 3756.847656 MB of memory in use. ENERGY: 35500 1882.8952 10433.0381 6908.8740 92.6067 -81550.7201 735.2135 0.0000 0.0000 24320.7024 -37177.3902 309.0707 -61498.0926 -37008.3081 310.1501 162.3493 168.4441 349374.6382 -10.4707 -11.1521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 -404.08 -352.841 -192.927 -352.841 -315.326 225.879 -192.927 225.879 -157.443 GPRESSURE: 36000 -371.28 -255.168 -74.2545 -184.35 -265.263 202.79 -229.015 62.7544 -233.125 PRESSAVG: 36000 8.34087 -11.8928 15.4592 -11.8928 -81.0313 -36.9591 15.4592 -36.9591 -13.3729 GPRESSAVG: 36000 7.44248 -13.9598 16.2223 -10.7184 -78.8777 -37.6381 14.4765 -36.6019 -12.7002 TIMING: 36000 CPU: 343.892, 0.00944587/step Wall: 343.892, 0.00944587/step, 0.167927 hours remaining, 3756.847656 MB of memory in use. ENERGY: 36000 1838.3221 10457.8325 6943.6388 101.8591 -81306.9815 381.5615 0.0000 0.0000 24100.0370 -37483.7305 306.2664 -61583.7676 -37437.2184 309.7547 -292.2834 -289.8891 350896.6066 -28.6878 -28.0451 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 -416.103 -65.5131 26.5845 -65.5131 33.0865 -103.991 26.5845 -103.991 133.772 GPRESSURE: 36500 -353.677 -111.468 6.45351 71.4602 42.6286 -155.618 -29.0823 -234.573 131.041 PRESSAVG: 36500 12.1822 8.41341 -14.2469 8.41341 -121.104 4.57319 -14.2469 4.57319 15.1412 GPRESSAVG: 36500 11.5787 8.78373 -14.3939 9.17519 -122.227 3.38749 -14.453 5.06622 15.0609 TIMING: 36500 CPU: 348.618, 0.00945202/step Wall: 348.618, 0.00945202/step, 0.166723 hours remaining, 3756.847656 MB of memory in use. ENERGY: 36500 1894.2938 10320.5670 6964.3755 91.2171 -81594.2553 654.5997 0.0000 0.0000 24303.5138 -37365.6884 308.8522 -61669.2022 -37219.4151 308.9455 -83.0815 -60.0026 349119.3366 -31.2602 -31.8624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 370.392 LDB: ============== END OF LOAD BALANCING =============== 370.392 LDB: =============== DONE WITH MIGRATION ================ 370.393 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 370.768 LDB: Largest compute 776 load 0.039819 is 12.0% of average load 0.330863 LDB: Average compute 0.011229 is 3.4% of average load 0.330863 LDB: TIME 370.77 LOAD: AVG 0.330863 MAX 0.360583 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3756.85 MB LDB: TIME 370.772 LOAD: AVG 0.330863 MAX 0.360583 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3756.85 MB LDB: TIME 370.775 LOAD: AVG 0.330863 MAX 0.348906 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3756.85 MB LDB: ============== END OF LOAD BALANCING =============== 370.777 LDB: =============== DONE WITH MIGRATION ================ 370.779 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 -162.705 -98.8025 -240.473 -98.8025 -89.2042 -214.077 -240.473 -214.077 327.901 GPRESSURE: 37000 -75.0663 -24.5951 -261.078 -30.3072 -35.4457 -200.193 -161.715 0.00213771 230.818 PRESSAVG: 37000 1.78386 13.5195 -31.9365 13.5195 -91.0907 -6.74198 -31.9365 -6.74198 7.27219 GPRESSAVG: 37000 1.26879 13.6617 -31.6088 15.8661 -90.5949 -6.01356 -28.1874 -8.11832 7.14352 TIMING: 37000 CPU: 353.472, 0.00970838/step Wall: 353.472, 0.00970838/step, 0.169897 hours remaining, 3756.847656 MB of memory in use. ENERGY: 37000 1917.4222 10398.7223 6919.4294 88.3185 -81357.9589 497.2754 0.0000 0.0000 24485.7336 -37051.0575 311.1679 -61536.7911 -36895.2753 309.3632 25.3307 40.1019 350265.2348 -27.3449 -27.3942 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 -462.561 181.488 -121.14 181.488 -16.1085 12.0853 -121.14 12.0853 -475.903 GPRESSURE: 37500 -300.885 149.877 -276.473 77.7292 -50.9835 22.9967 -31.7771 -112.639 -558.861 PRESSAVG: 37500 -4.82366 -33.027 -14.4584 -33.027 -136.457 -15.4257 -14.4584 -15.4257 7.21937 GPRESSAVG: 37500 -5.70417 -35.4007 -14.6177 -32.5316 -136.584 -15.698 -15.5575 -18.4086 8.34917 TIMING: 37500 CPU: 358.161, 0.00937801/step Wall: 358.161, 0.00937801/step, 0.162813 hours remaining, 3756.847656 MB of memory in use. ENERGY: 37500 1963.0848 10434.8762 6912.9997 95.6561 -81696.2685 787.2530 0.0000 0.0000 24363.2348 -37139.1639 309.6112 -61502.3987 -37027.2542 310.6601 -318.1908 -303.5764 349398.6325 -44.6870 -44.6462 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 105.724 150.694 187.636 150.694 -225.543 -29.2046 187.636 -29.2046 -341.766 GPRESSURE: 38000 126.647 296.381 192.097 14.4981 -198.436 -11.9763 100.02 -65.4391 -326.008 PRESSAVG: 38000 -44.0524 -3.82224 45.3152 -3.82224 -33.4733 26.2638 45.3152 26.2638 14.2118 GPRESSAVG: 38000 -41.9652 -5.29403 43.3452 -4.76197 -31.4732 25.2645 48.3365 25.7436 14.0853 TIMING: 38000 CPU: 362.889, 0.00945573/step Wall: 362.889, 0.00945573/step, 0.162849 hours remaining, 3756.847656 MB of memory in use. ENERGY: 38000 1937.3123 10514.3907 6921.1806 93.2398 -81369.8338 635.5355 0.0000 0.0000 24329.1104 -36939.0645 309.1775 -61268.1749 -36841.8703 310.7770 -153.8617 -132.5987 349701.4047 -21.1047 -19.7844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -362.531 -34.8403 -15.8774 -34.8403 -211.866 126.978 -15.8774 126.978 -739.639 GPRESSURE: 38500 -372.473 34.7377 -8.773 -148.026 -225.716 -9.7011 160.302 158.186 -707.285 PRESSAVG: 38500 -185.381 -22.4247 28.7257 -22.4247 -109.926 -7.93557 28.7257 -7.93557 12.0379 GPRESSAVG: 38500 -184.633 -23.1118 27.5423 -24.8584 -108.504 -6.88726 28.9685 -7.01632 11.3291 TIMING: 38500 CPU: 367.616, 0.00945525/step Wall: 367.616, 0.00945525/step, 0.161527 hours remaining, 3756.847656 MB of memory in use. ENERGY: 38500 1941.0524 10496.5816 6901.1848 99.2426 -81195.4586 387.3266 0.0000 0.0000 24458.1386 -36911.9320 310.8172 -61370.0705 -36746.7369 310.8615 -438.0118 -435.1579 350948.8642 -94.4230 -93.9363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 385.507 LDB: ============== END OF LOAD BALANCING =============== 385.507 LDB: =============== DONE WITH MIGRATION ================ 385.509 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 385.886 LDB: Largest compute 111 load 0.043211 is 13.0% of average load 0.331608 LDB: Average compute 0.011227 is 3.4% of average load 0.331608 LDB: TIME 385.888 LOAD: AVG 0.331608 MAX 0.367199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3756.85 MB LDB: TIME 385.89 LOAD: AVG 0.331608 MAX 0.367199 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3756.85 MB LDB: TIME 385.893 LOAD: AVG 0.331608 MAX 0.349631 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3756.85 MB LDB: ============== END OF LOAD BALANCING =============== 385.895 LDB: =============== DONE WITH MIGRATION ================ 385.897 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 -136.664 286.929 -97.8575 286.929 218.935 -101.621 -97.8575 -101.621 -212.579 GPRESSURE: 39000 -224.502 170.544 -294.563 223.82 172.675 -168.866 -21.4418 -95.4196 -66.8862 PRESSAVG: 39000 -80.7734 -49.3821 -34.0115 -49.3821 58.4996 -5.26802 -34.0115 -5.26802 -12.1026 GPRESSAVG: 39000 -80.6451 -49.8796 -35.3984 -49.0178 59.025 -4.64898 -33.4348 -4.27857 -11.4999 TIMING: 39000 CPU: 372.357, 0.00948189/step Wall: 372.357, 0.00948189/step, 0.160665 hours remaining, 3762.847656 MB of memory in use. ENERGY: 39000 1918.2692 10382.7666 6955.1191 91.8606 -81107.3148 550.7607 0.0000 0.0000 24556.4003 -36652.1383 312.0659 -61208.5386 -36433.1791 311.7277 -43.4359 -39.5711 351952.0472 -11.4588 -11.0400 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 -279.826 114.366 -353.472 114.366 71.2058 5.23788 -353.472 5.23788 -163.86 GPRESSURE: 39500 -278.571 75.0519 -432.135 185.169 136.995 161.983 -159.065 -55.8536 -143.187 PRESSAVG: 39500 -223.37 -11.6576 -20.728 -11.6576 -50.2925 15.9567 -20.728 15.9567 8.95821 GPRESSAVG: 39500 -223.291 -12.112 -21.2588 -13.7558 -51.6221 15.3263 -20.9471 17.8255 9.1123 TIMING: 39500 CPU: 377.094, 0.0094723/step Wall: 377.094, 0.0094723/step, 0.159187 hours remaining, 3762.847656 MB of memory in use. ENERGY: 39500 1913.0913 10507.9953 6952.1330 95.1544 -80900.6437 256.5874 0.0000 0.0000 24454.7741 -36720.9084 310.7745 -61175.6824 -36610.4588 312.3076 -124.1600 -94.9206 350806.3945 -88.2347 -88.6003 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 172.291 -185.603 -245.333 -185.603 -160.645 -88.1 -245.333 -88.1 75.6001 GPRESSURE: 40000 -17.8667 79.7984 -295.976 -129.333 3.40296 61.9135 -232.238 -22.3382 148.422 PRESSAVG: 40000 -25.3817 4.04763 21.0053 4.04763 21.5275 40.2711 21.0053 40.2711 10.6851 GPRESSAVG: 40000 -24.5979 2.79734 21.8404 4.09666 21.7845 38.8269 18.9802 39.0903 8.03036 TIMING: 40000 CPU: 381.846, 0.00950415/step Wall: 381.846, 0.00950416/step, 0.158403 hours remaining, 3762.847656 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 1900.6042 10481.5770 6961.2117 93.6932 -81285.1182 527.8025 0.0000 0.0000 24087.5682 -37232.6614 306.1080 -61320.2297 -37226.1272 311.6254 29.0819 44.6529 349417.2946 2.2770 1.7390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 400.667 LDB: ============== END OF LOAD BALANCING =============== 400.667 LDB: =============== DONE WITH MIGRATION ================ 400.668 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 401.048 LDB: Largest compute 3145 load 0.040875 is 12.3% of average load 0.331280 LDB: Average compute 0.011256 is 3.4% of average load 0.331280 LDB: TIME 401.05 LOAD: AVG 0.33128 MAX 0.361593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.85 MB LDB: TIME 401.052 LOAD: AVG 0.33128 MAX 0.361593 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: TIME 401.056 LOAD: AVG 0.33128 MAX 0.349148 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: ============== END OF LOAD BALANCING =============== 401.058 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 401.06 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 331.42 298.681 11.6407 298.681 130.493 166.638 11.6407 166.638 362.585 GPRESSURE: 40500 387.312 260.111 88.2638 199.932 164.978 161.408 -18.1421 34.2998 367.813 PRESSAVG: 40500 4.39496 55.7883 0.0549609 55.7883 -28.7045 13.7656 0.054961 13.7656 -11.3565 GPRESSAVG: 40500 5.38934 56.5613 -0.216401 57.0393 -27.1887 15.245 -1.61608 12.4943 -13.8932 TIMING: 40500 CPU: 386.585, 0.00947918/step Wall: 386.585, 0.00947917/step, 0.15667 hours remaining, 3762.847656 MB of memory in use. ENERGY: 40500 1891.9016 10409.1625 6922.7024 101.7538 -81338.5525 452.7776 0.0000 0.0000 24379.1431 -37181.1116 309.8133 -61560.2547 -37022.3825 309.3214 274.8328 306.7009 348927.5826 -11.8887 -11.8975 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 169.842 226.206 434.702 226.206 -140.642 195.074 434.702 195.074 697.992 GPRESSURE: 41000 287.763 136.324 424.105 379.402 -60.2713 225.629 450.374 99.2341 598.815 PRESSAVG: 41000 -5.70866 28.9393 78.682 28.9393 7.59707 46.0265 78.682 46.0265 13.2787 GPRESSAVG: 41000 -7.10417 27.6153 79.3212 30.2511 7.25616 44.351 78.6045 46.7911 12.318 TIMING: 41000 CPU: 391.295, 0.00941938/step Wall: 391.295, 0.00941938/step, 0.154373 hours remaining, 3762.847656 MB of memory in use. ENERGY: 41000 1896.6140 10363.8708 6825.7428 89.8028 -81488.1789 510.3332 0.0000 0.0000 24686.0361 -37115.7793 313.7134 -61801.8154 -36772.6092 309.7982 242.3975 275.4355 349038.8239 5.0557 4.1567 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 -250.141 -56.0751 336.861 -56.0751 132.555 -202.361 336.861 -202.361 40.6595 GPRESSURE: 41500 -103.773 162.035 322.112 -187.431 92.6046 -208.631 449.562 -196.739 -32.2312 PRESSAVG: 41500 -68.7732 49.7993 28.7046 49.7993 43.4483 64.377 28.7046 64.377 -2.90223 GPRESSAVG: 41500 -69.6772 52.4068 27.837 49.3757 43.6618 64.6123 29.2105 62.7473 -2.35929 TIMING: 41500 CPU: 396.039, 0.00948873/step Wall: 396.039, 0.00948873/step, 0.154192 hours remaining, 3762.847656 MB of memory in use. ENERGY: 41500 1897.6358 10429.2802 6910.9129 84.2635 -81721.8800 546.1418 0.0000 0.0000 24301.6791 -37551.9666 308.8289 -61853.6457 -37530.5757 310.4629 -25.6420 -14.4666 349404.7901 -9.4090 -9.4582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 415.801 LDB: ============== END OF LOAD BALANCING =============== 415.801 LDB: =============== DONE WITH MIGRATION ================ 415.802 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 416.176 LDB: Largest compute 740 load 0.039723 is 12.0% of average load 0.331334 LDB: Average compute 0.011270 is 3.4% of average load 0.331334 LDB: TIME 416.178 LOAD: AVG 0.331334 MAX 0.363322 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.85 MB LDB: TIME 416.18 LOAD: AVG 0.331334 MAX 0.363322 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: TIME 416.183 LOAD: AVG 0.331334 MAX 0.349327 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: ============== END OF LOAD BALANCING =============== 416.185 LDB: =============== DONE WITH MIGRATION ================ 416.187 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 122.481 -161.078 268.656 -161.078 308.705 38.5512 268.656 38.5512 -115.813 GPRESSURE: 42000 145.044 -191.717 171.544 -279.112 423.348 164.484 352.022 -40.4825 -174.162 PRESSAVG: 42000 -56.6253 10.9519 -58.4311 10.9519 30.5459 1.78471 -58.4311 1.78471 9.76349 GPRESSAVG: 42000 -54.3354 8.95923 -58.3717 11.4659 31.1185 1.7527 -56.3079 1.0668 8.46098 TIMING: 42000 CPU: 400.769, 0.00945916/step Wall: 400.769, 0.00945916/step, 0.152398 hours remaining, 3762.847656 MB of memory in use. ENERGY: 42000 1971.4116 10470.9849 6934.3542 90.1899 -82037.8353 842.8233 0.0000 0.0000 24501.7453 -37226.3260 311.3714 -61728.0713 -37000.4020 309.1043 105.1241 131.4102 349172.6380 -5.4386 -4.9186 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 183.561 -154.992 -161.656 -154.992 219.624 -20.9036 -161.656 -20.9036 -248.198 GPRESSURE: 42500 252.488 -275.583 -155.637 -75.5919 160.746 1.89454 55.2048 17.1907 -209.968 PRESSAVG: 42500 14.7877 3.17889 -54.3204 3.17889 -20.2341 94.3464 -54.3204 94.3464 -7.25822 GPRESSAVG: 42500 17.1869 -0.14537 -53.9066 4.01797 -20.3056 94.9428 -54.8177 94.7486 -7.41873 TIMING: 42500 CPU: 405.47, 0.0094017/step Wall: 405.47, 0.0094017/step, 0.150166 hours remaining, 3762.847656 MB of memory in use. ENERGY: 42500 1935.6993 10523.7029 6922.7895 83.4505 -81436.9571 512.2642 0.0000 0.0000 24502.0539 -36956.9967 311.3753 -61459.0506 -36733.3226 309.7569 51.6621 67.7551 350716.4740 -4.2349 -3.5125 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 -478.636 -143.264 31.0842 -143.264 424.555 147.73 31.0842 147.73 -351.737 GPRESSURE: 43000 -372.983 -108.828 -100.082 89.8845 373.224 122.302 67.0576 180.312 -308.15 PRESSAVG: 43000 -53.5835 -17.9388 41.7316 -17.9388 -74.9531 8.80165 41.7316 8.80165 13.1667 GPRESSAVG: 43000 -55.2169 -17.4577 40.9369 -18.626 -73.3979 9.60538 39.8079 8.31464 12.692 TIMING: 43000 CPU: 410.173, 0.00940736/step Wall: 410.173, 0.00940736/step, 0.14895 hours remaining, 3762.847656 MB of memory in use. ENERGY: 43000 1896.9682 10516.9475 6892.9114 101.2898 -81396.7780 624.4473 0.0000 0.0000 24599.5671 -36764.6467 312.6145 -61364.2138 -36482.7425 310.6194 -135.2727 -102.6361 350506.0711 -38.4567 -38.6409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 430.878 LDB: ============== END OF LOAD BALANCING =============== 430.878 LDB: =============== DONE WITH MIGRATION ================ 430.879 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 431.256 LDB: Largest compute 3145 load 0.041543 is 12.6% of average load 0.330936 LDB: Average compute 0.011247 is 3.4% of average load 0.330936 LDB: TIME 431.258 LOAD: AVG 0.330936 MAX 0.361784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.85 MB LDB: TIME 431.26 LOAD: AVG 0.330936 MAX 0.361784 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: TIME 431.264 LOAD: AVG 0.330936 MAX 0.348987 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: ============== END OF LOAD BALANCING =============== 431.266 LDB: =============== DONE WITH MIGRATION ================ 431.268 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 237.438 524.69 251.73 524.69 346.546 -175.243 251.73 -175.243 -314.095 GPRESSURE: 43500 484.687 454.636 371.002 402.478 188.959 -267.195 249.893 -63.7622 -275.972 PRESSAVG: 43500 -99.6454 10.7098 44.6616 10.7098 51.0276 -12.6892 44.6616 -12.6892 -7.17913 GPRESSAVG: 43500 -98.7837 12.2276 43.7951 8.83418 51.2102 -12.4666 44.438 -14.6974 -7.27596 TIMING: 43500 CPU: 414.886, 0.00942461/step Wall: 414.886, 0.00942461/step, 0.147914 hours remaining, 3762.847656 MB of memory in use. ENERGY: 43500 1911.2999 10579.3315 6896.2504 87.3449 -81224.1254 485.5511 0.0000 0.0000 24347.3483 -36916.9992 309.4093 -61264.3475 -36701.3220 310.6452 89.9630 132.5580 349616.7639 -18.5990 -18.2831 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 -546.808 -270.938 155.281 -270.938 385.863 241.111 155.281 241.111 -360.417 GPRESSURE: 44000 -335.787 -105.194 118.506 -189.431 275.129 70.1139 228.861 345.489 -416.505 PRESSAVG: 44000 4.6084 59.3785 14.345 59.3785 -21.4768 -11.1006 14.345 -11.1006 -9.39332 GPRESSAVG: 44000 5.63097 60.2853 13.6058 59.2935 -20.8086 -12.9469 13.6814 -12.5083 -12.601 TIMING: 44000 CPU: 419.557, 0.00934365/step Wall: 419.557, 0.00934365/step, 0.145346 hours remaining, 3762.847656 MB of memory in use. ENERGY: 44000 1912.5273 10519.0955 6966.9565 102.3927 -81128.1629 396.0931 0.0000 0.0000 24295.1292 -36935.9686 308.7457 -61231.0978 -36887.2359 311.9872 -173.7876 -159.0541 350645.6097 -8.7539 -9.2595 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 282.091 -34.6359 -160.267 -34.6359 12.5108 223.201 -160.267 223.201 672.194 GPRESSURE: 44500 370.958 -149.538 -217.681 65.8129 66.6402 239.255 -63.9807 295.012 553.845 PRESSAVG: 44500 -33.4355 -12.1578 16.7429 -12.1578 21.2804 -50.0599 16.7429 -50.0599 1.42182 GPRESSAVG: 44500 -33.4925 -13.6033 15.858 -12.3591 22.7411 -49.0782 17.6169 -50.8576 1.37492 TIMING: 44500 CPU: 424.274, 0.00943223/step Wall: 424.274, 0.00943223/step, 0.145414 hours remaining, 3762.847656 MB of memory in use. ENERGY: 44500 1850.6248 10539.4844 6906.6385 101.5987 -81424.9118 634.5428 0.0000 0.0000 24501.4274 -36890.5953 311.3673 -61392.0227 -36683.8179 311.5888 322.2652 330.4811 350777.0110 -3.5778 -3.1255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 445.924 LDB: ============== END OF LOAD BALANCING =============== 445.924 LDB: =============== DONE WITH MIGRATION ================ 445.925 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 446.3 LDB: Largest compute 740 load 0.040084 is 12.1% of average load 0.331023 LDB: Average compute 0.011242 is 3.4% of average load 0.331023 LDB: TIME 446.302 LOAD: AVG 0.331023 MAX 0.365366 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.85 MB LDB: TIME 446.304 LOAD: AVG 0.331023 MAX 0.365366 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: TIME 446.308 LOAD: AVG 0.331023 MAX 0.349039 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: ============== END OF LOAD BALANCING =============== 446.31 LDB: =============== DONE WITH MIGRATION ================ 446.312 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 -683.679 -2.69771 148.197 -2.69771 76.9237 -1.43532 148.197 -1.43532 -183.845 GPRESSURE: 45000 -671.26 53.3464 204.129 -160.392 121.008 235.002 170.724 7.11855 -131.675 PRESSAVG: 45000 -94.3594 -1.13989 57.8636 -1.13989 -128.805 34.3138 57.8636 34.3138 8.01075 GPRESSAVG: 45000 -95.5344 -1.61181 56.844 -3.30997 -128.381 36.0693 57.9161 32.261 9.19413 TIMING: 45000 CPU: 429.051, 0.00955383/step Wall: 429.051, 0.00955383/step, 0.145961 hours remaining, 3762.847656 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 1929.9157 10382.1880 6926.2035 87.1200 -81258.4007 351.5939 0.0000 0.0000 24478.4552 -37102.9243 311.0754 -61581.3795 -36857.5699 310.2606 -263.5334 -227.3089 349216.9082 -71.7178 -71.5737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -90.2012 -96.2836 -298.913 -96.2836 -607.864 320.713 -298.913 320.713 -251.929 GPRESSURE: 45500 51.3512 -76.1965 -324.263 2.35278 -598.79 279.668 -128.153 235.851 -335.053 PRESSAVG: 45500 -29.9234 14.7223 43.0867 14.7223 -43.2773 -21.2971 43.0867 -21.2971 -5.32753 GPRESSAVG: 45500 -29.9461 13.0631 41.2159 14.1402 -43.3738 -19.6499 41.1255 -22.5239 -5.9858 TIMING: 45500 CPU: 433.774, 0.00944663/step Wall: 433.774, 0.00944663/step, 0.143011 hours remaining, 3762.847656 MB of memory in use. ENERGY: 45500 1889.1942 10550.4870 6902.6373 88.2269 -81563.5810 456.6115 0.0000 0.0000 24137.7328 -37538.6913 306.7454 -61676.4241 -37492.6543 309.7287 -316.6646 -294.1642 348729.2545 -26.1761 -26.4352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 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 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 68.6141 393.023 -194.739 393.023 203.945 -220.681 -194.739 -220.681 530.407 GPRESSURE: 46000 136.734 115.029 -112.511 269.214 216.303 -236.106 -184.367 -378.187 571.693 PRESSAVG: 46000 -63.1637 -8.57326 29.2405 -8.57326 -76.7825 43.973 29.2405 43.973 -7.06279 GPRESSAVG: 46000 -63.1258 -9.19604 27.5702 -7.84542 -78.4824 43.8183 28.1007 44.8972 -6.64987 TIMING: 46000 CPU: 438.55, 0.00955162/step Wall: 438.55, 0.00955162/step, 0.143274 hours remaining, 3762.847656 MB of memory in use. ENERGY: 46000 1926.0741 10487.1250 6918.4018 98.9241 -81640.2189 725.7779 0.0000 0.0000 24381.3145 -37102.6016 309.8409 -61483.9161 -36912.1449 309.2223 267.6553 308.2433 349661.1634 -49.0030 -49.4194 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 -0.120607 -316.891 -130.11 -316.891 -46.3358 -176.572 -130.11 -176.572 181.189 GPRESSURE: 46500 -87.8299 -248.246 -187.188 -339.184 -2.33584 -62.2172 -161.162 -37.8589 248.46 PRESSAVG: 46500 -79.9797 -47.6691 65.5162 -47.6691 -4.64067 22.8896 65.5162 22.8896 -0.714818 GPRESSAVG: 46500 -78.6253 -47.3533 66.6803 -49.3588 -5.46268 23.2359 63.8793 24.5649 -0.240509 TIMING: 46500 CPU: 443.32, 0.00954068/step Wall: 443.32, 0.00954068/step, 0.141785 hours remaining, 3762.847656 MB of memory in use. ENERGY: 46500 1910.7510 10524.9688 6917.0206 95.9813 -81596.4251 687.5143 0.0000 0.0000 24425.0001 -37035.1889 310.3961 -61460.1890 -36863.7873 310.4859 44.9110 52.7647 349059.0853 -28.4451 -28.1095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 461.203 LDB: ============== END OF LOAD BALANCING =============== 461.203 LDB: =============== DONE WITH MIGRATION ================ 461.205 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 461.579 LDB: Largest compute 3255 load 0.039139 is 11.8% of average load 0.331497 LDB: Average compute 0.011292 is 3.4% of average load 0.331497 LDB: TIME 461.582 LOAD: AVG 0.331497 MAX 0.367122 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.85 MB LDB: TIME 461.584 LOAD: AVG 0.331497 MAX 0.367122 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: TIME 461.587 LOAD: AVG 0.331497 MAX 0.349432 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3762.85 MB LDB: ============== END OF LOAD BALANCING =============== 461.589 LDB: =============== DONE WITH MIGRATION ================ 461.591 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 -106.433 154.894 29.5186 154.894 200.67 -57.3393 29.5186 -57.3393 6.31541 GPRESSURE: 47000 -171.646 141.651 182.726 81.3912 219.79 -200.584 83.2602 1.42427 49.7128 PRESSAVG: 47000 -124.084 -7.76532 62.0512 -7.76532 8.76988 -52.3011 62.0512 -52.3011 14.2387 GPRESSAVG: 47000 -125.036 -7.18658 61.9574 -6.88559 10.0835 -52.1523 63.9056 -51.0065 13.591 TIMING: 47000 CPU: 448.039, 0.00943764/step Wall: 448.039, 0.00943764/step, 0.138943 hours remaining, 3768.847656 MB of memory in use. ENERGY: 47000 1899.8256 10381.7391 6849.6307 97.6268 -81525.2889 569.2835 0.0000 0.0000 24320.3449 -37406.8383 309.0661 -61727.1832 -37282.0201 309.7196 33.5174 32.6188 348356.5509 -33.6918 -33.7873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 -128.36 -92.6394 -238.885 -92.6394 0.379387 52.432 -238.885 52.432 -67.8467 GPRESSURE: 47500 -140.24 -194.067 -238.127 -34.5654 74.9522 239.592 67.4758 -6.97481 11.0449 PRESSAVG: 47500 -55.4265 -18.5008 -12.7281 -18.5008 116.62 29.6322 -12.7281 29.6322 11.5508 GPRESSAVG: 47500 -54.4045 -16.217 -12.824 -17.4197 113.461 31.1168 -12.7253 29.2374 10.8126 TIMING: 47500 CPU: 452.78, 0.00948326/step Wall: 452.78, 0.00948326/step, 0.138297 hours remaining, 3768.847656 MB of memory in use. ENERGY: 47500 1877.2418 10410.8640 6896.7827 101.7142 -81411.0407 579.7508 0.0000 0.0000 24527.5072 -37017.1799 311.6988 -61544.6871 -36775.4160 309.0282 -65.2757 -18.0809 350101.5466 24.2480 23.2897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 115.452 -31.6986 203.147 -31.6986 138.896 221.598 203.147 221.598 564.571 GPRESSURE: 48000 260.967 62.8967 203.578 22.1204 53.4774 172.496 116.23 312.673 589.261 PRESSAVG: 48000 -58.4633 -28.7182 -0.473218 -28.7182 -43.1463 53.6998 -0.473218 53.6998 -1.42241 GPRESSAVG: 48000 -57.4462 -29.4132 -0.91749 -28.8799 -44.1739 54.5812 0.0223793 55.0929 -0.900109 TIMING: 48000 CPU: 457.503, 0.00944493/step Wall: 457.503, 0.00944493/step, 0.136427 hours remaining, 3768.847656 MB of memory in use. ENERGY: 48000 1858.4703 10335.9346 6813.6580 102.3846 -81435.7808 599.3171 0.0000 0.0000 24460.0813 -37265.9349 310.8419 -61726.0162 -37113.9422 310.3554 272.9729 301.2352 349633.4052 -34.3440 -34.1734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 476.317 LDB: ============== END OF LOAD BALANCING =============== 476.317 LDB: =============== DONE WITH MIGRATION ================ 476.318 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 476.695 LDB: Largest compute 2999 load 0.040141 is 12.1% of average load 0.331491 LDB: Average compute 0.011264 is 3.4% of average load 0.331491 LDB: TIME 476.698 LOAD: AVG 0.331491 MAX 0.365854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.85 MB LDB: TIME 476.7 LOAD: AVG 0.331491 MAX 0.365854 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3768.85 MB LDB: TIME 476.702 LOAD: AVG 0.331491 MAX 0.349473 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3768.85 MB LDB: ============== END OF LOAD BALANCING =============== 476.705 LDB: =============== DONE WITH MIGRATION ================ 476.706 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 -365.073 172.843 9.85315 172.843 174.52 115.979 9.85315 115.979 -221.31 GPRESSURE: 48500 -299.374 105.812 -7.78672 162.699 237.469 -28.0289 97.6687 336.112 -202.761 PRESSAVG: 48500 -66.1038 -14.6636 -30.1887 -14.6636 32.4032 78.2497 -30.1887 78.2497 -0.484903 GPRESSAVG: 48500 -64.9469 -12.5041 -30.5102 -15.3981 31.3597 79.2422 -29.7888 77.4593 0.301487 TIMING: 48500 CPU: 462.252, 0.00949864/step Wall: 462.252, 0.00949864/step, 0.135883 hours remaining, 3768.847656 MB of memory in use. ENERGY: 48500 1894.1344 10292.0729 6843.3789 92.6251 -81566.5772 670.7010 0.0000 0.0000 24595.4033 -37178.2616 312.5616 -61773.6649 -36897.2077 308.8150 -137.2878 -88.2215 349232.3794 -11.3951 -11.0952 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 273.587 -363.822 376.311 -363.822 277.79 -216.715 376.311 -216.715 358.099 GPRESSURE: 49000 247.756 -292.75 387.563 -343.441 217.05 -115.505 374.045 -106.821 498.634 PRESSAVG: 49000 -7.57163 -21.6085 -13.4672 -21.6085 56.4995 20.3295 -13.4672 20.3295 7.56514 GPRESSAVG: 49000 -8.16264 -22.5541 -12.9229 -23.9167 57.6933 19.2269 -12.3067 20.6286 6.28126 TIMING: 49000 CPU: 467.005, 0.00950603/step Wall: 467.005, 0.00950603/step, 0.134669 hours remaining, 3768.847656 MB of memory in use. ENERGY: 49000 1903.4547 10533.2332 6865.3647 102.4411 -81363.8590 643.1158 0.0000 0.0000 24082.3769 -37233.8726 306.0420 -61316.2495 -37197.0402 309.4837 303.1587 321.1467 348603.8882 18.8310 18.6040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -526.615 -67.4598 92.3183 -67.4598 -446.125 -24.7994 92.3183 -24.7994 -212.855 GPRESSURE: 49500 -409.523 47.3683 67.8947 -221.382 -346.937 204.564 -21.1654 162.68 -340.219 PRESSAVG: 49500 98.1956 22.6405 -65.8259 22.6405 17.7467 -32.3163 -65.8259 -32.3163 4.47196 GPRESSAVG: 49500 98.3848 22.0273 -66.4231 24.3646 17.7771 -32.9852 -64.442 -30.4975 2.9332 TIMING: 49500 CPU: 471.746, 0.00948069/step Wall: 471.746, 0.00948069/step, 0.132993 hours remaining, 3768.847656 MB of memory in use. ENERGY: 49500 1925.2845 10540.5579 6881.8841 96.1639 -81301.9806 410.8542 0.0000 0.0000 24334.6811 -37112.5549 309.2483 -61447.2360 -36954.4411 309.5288 -395.1983 -365.5598 349359.6282 40.1381 39.6984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 491.538 LDB: ============== END OF LOAD BALANCING =============== 491.538 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 491.54 LDB: ============= START OF LOAD BALANCING ============== 491.919 LDB: Largest compute 1084 load 0.041781 is 12.6% of average load 0.331886 LDB: Average compute 0.011278 is 3.4% of average load 0.331886 LDB: TIME 491.922 LOAD: AVG 0.331886 MAX 0.365143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3768.85 MB LDB: TIME 491.924 LOAD: AVG 0.331886 MAX 0.365143 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3768.85 MB LDB: TIME 491.928 LOAD: AVG 0.331886 MAX 0.349886 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3768.85 MB LDB: ============== END OF LOAD BALANCING =============== 491.931 LDB: =============== DONE WITH MIGRATION ================ 491.933 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 -7.54067 -491.596 -272.318 -491.596 532.746 443.369 -272.318 443.369 -216.44 GPRESSURE: 50000 173.722 -373.349 -220.057 -389.375 365.242 320.729 -290.29 355.857 -170.463 PRESSAVG: 50000 -13.9817 -45.064 -19.9651 -45.064 -4.06056 14.0701 -19.9651 14.0701 0.818829 GPRESSAVG: 50000 -15.5038 -45.6242 -21.2922 -44.4057 -4.21544 13.9328 -19.171 11.9209 1.78307 TIMING: 50000 CPU: 476.511, 0.00953125/step Wall: 476.511, 0.00953125/step, 0.132378 hours remaining, 3774.847656 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 1920.5054 10316.3924 6895.1100 82.4652 -81195.1745 547.3509 0.0000 0.0000 24637.7333 -36795.6173 313.0995 -61433.3505 -36508.4621 309.0366 102.9217 122.8339 349067.3987 -5.7411 -5.9787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 30.4243 88.2439 190.9 88.2439 271.181 -388.705 190.9 -388.705 64.328 GPRESSURE: 50500 203.335 123.802 138.482 1.63166 284.756 -298.989 109.032 -424.61 -51.8236 PRESSAVG: 50500 7.04426 -50.9155 -30.4551 -50.9155 24.8019 -8.20814 -30.4551 -8.20814 -2.7636 GPRESSAVG: 50500 5.85181 -50.1855 -30.5747 -50.4913 25.275 -8.14302 -30.814 -9.98636 -3.08982 TIMING: 50500 CPU: 481.184, 0.00934551/step Wall: 481.184, 0.00934551/step, 0.128501 hours remaining, 3774.847656 MB of memory in use. ENERGY: 50500 1946.3775 10420.9165 6875.1025 74.0094 -81205.3991 736.9590 0.0000 0.0000 24329.0467 -36822.9875 309.1767 -61152.0342 -36667.9970 310.5643 121.9777 145.4228 350362.8616 9.6942 9.3457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES 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 -95.3613 -110.552 268.238 -110.552 307.488 -39.0188 268.238 -39.0188 -149.529 GPRESSURE: 51000 -157.116 -232.427 221.656 -213.906 405.782 -22.0013 206.702 20.3591 -117.872 PRESSAVG: 51000 -22.9257 4.89572 -32.8275 4.89572 -25.6499 -15.5264 -32.8275 -15.5264 -7.78468 GPRESSAVG: 51000 -22.4851 7.38069 -31.9995 4.04468 -27.0166 -15.9146 -34.0477 -15.3873 -6.44797 TIMING: 51000 CPU: 485.909, 0.00945048/step Wall: 485.909, 0.00945048/step, 0.128632 hours remaining, 3774.847656 MB of memory in use. ENERGY: 51000 1875.1654 10571.5953 6850.8607 88.7589 -81261.5478 628.4949 0.0000 0.0000 24366.9184 -36879.7541 309.6580 -61246.6726 -36680.3810 310.7896 20.8661 43.5979 351098.3910 -18.7868 -18.6499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 506.612 LDB: ============== END OF LOAD BALANCING =============== 506.613 LDB: =============== DONE WITH MIGRATION ================ 506.614 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 506.994 LDB: Largest compute 754 load 0.039380 is 11.9% of average load 0.332088 LDB: Average compute 0.011269 is 3.4% of average load 0.332088 LDB: TIME 506.997 LOAD: AVG 0.332088 MAX 0.361569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3774.85 MB LDB: TIME 506.999 LOAD: AVG 0.332088 MAX 0.361569 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3774.85 MB LDB: TIME 507.002 LOAD: AVG 0.332088 MAX 0.349931 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3774.85 MB LDB: ============== END OF LOAD BALANCING =============== 507.005 LDB: =============== DONE WITH MIGRATION ================ 507.007 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 -296.933 -75.9816 -297.916 -75.9816 622.249 -238.288 -297.916 -238.288 195.599 GPRESSURE: 51500 -295.116 -221.629 -225.045 -160.39 594.143 -143.037 -145.493 -135.164 223.769 PRESSAVG: 51500 -57.9094 -57.3645 -56.7 -57.3645 -29.0614 -22.772 -56.7 -22.772 9.54565 GPRESSAVG: 51500 -56.5141 -55.2584 -56.0685 -56.8522 -29.7708 -24.6544 -56.5944 -21.2397 9.85186 TIMING: 51500 CPU: 490.64, 0.00946138/step Wall: 490.64, 0.00946138/step, 0.127466 hours remaining, 3774.847656 MB of memory in use. ENERGY: 51500 1860.8766 10428.9440 6941.5903 91.0170 -81408.5638 605.6796 0.0000 0.0000 24401.5816 -37078.8747 310.0985 -61480.4563 -36857.7590 310.2710 173.6384 174.2650 349814.7092 -25.8084 -25.4777 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 -209.336 -19.2752 156.261 -19.2752 312.961 26.1944 156.261 26.1944 -69.0697 GPRESSURE: 52000 -13.0057 -74.8981 49.0412 1.13271 124.449 82.1217 56.0216 -111.23 -79.349 PRESSAVG: 52000 37.2068 -28.6018 -25.5189 -28.6018 133.565 -47.8207 -25.5189 -47.8207 19.3151 GPRESSAVG: 52000 36.5834 -31.4679 -26.4685 -27.168 134.498 -47.2299 -25.3922 -47.1244 19.277 TIMING: 52000 CPU: 495.329, 0.00937872/step Wall: 495.329, 0.00937872/step, 0.12505 hours remaining, 3774.847656 MB of memory in use. ENERGY: 52000 1869.5029 10358.6344 6921.8724 88.4503 -81695.9843 703.5248 0.0000 0.0000 24279.4074 -37474.5921 308.5459 -61753.9995 -37378.4307 309.9035 11.5186 10.6982 350250.5538 63.3623 63.4527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -82.9401 -180.704 -138.045 -180.704 170.399 197.964 -138.045 197.964 82.5371 GPRESSURE: 52500 -34.6021 -155.315 0.87926 -317.959 170.686 117.157 73.7062 50.3991 125.851 PRESSAVG: 52500 -67.0186 3.44143 14.4359 3.44143 73.7104 -51.5306 14.4359 -51.5306 11.0717 GPRESSAVG: 52500 -66.8613 2.57907 15.0547 2.51011 73.5613 -51.7965 14.3233 -50.8158 10.3552 TIMING: 52500 CPU: 499.998, 0.00933677/step Wall: 499.998, 0.00933677/step, 0.123193 hours remaining, 3780.847656 MB of memory in use. ENERGY: 52500 1933.9875 10355.9722 6905.7855 95.2843 -81403.0588 665.5153 0.0000 0.0000 24393.1455 -37053.3685 309.9913 -61446.5140 -36805.9285 308.8621 56.6652 87.3115 350885.3971 5.9212 5.6851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 521.623 LDB: ============== END OF LOAD BALANCING =============== 521.623 LDB: =============== DONE WITH MIGRATION ================ 521.625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 521.995 LDB: Largest compute 1084 load 0.043979 is 13.3% of average load 0.330516 LDB: Average compute 0.011233 is 3.4% of average load 0.330516 LDB: TIME 521.998 LOAD: AVG 0.330516 MAX 0.364755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3780.85 MB LDB: TIME 522 LOAD: AVG 0.330516 MAX 0.364755 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3780.85 MB LDB: TIME 522.005 LOAD: AVG 0.330516 MAX 0.348499 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3780.85 MB LDB: ============== END OF LOAD BALANCING =============== 522.008 LDB: =============== DONE WITH MIGRATION ================ 522.01 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 38.6438 -51.9716 166.357 -51.9716 -269.814 15.5692 166.357 15.5692 -460.664 GPRESSURE: 53000 37.6208 37.6326 155.218 -54.5459 -333.908 12.2527 129.356 72.9858 -383.939 PRESSAVG: 53000 -94.1493 -18.3064 -25.1261 -18.3064 -36.9453 -19.001 -25.1261 -19.001 -13.8898 GPRESSAVG: 53000 -93.4078 -17.2574 -24.0432 -18.44 -37.05 -18.2843 -23.664 -20.0195 -14.8192 TIMING: 53000 CPU: 504.702, 0.00940784/step Wall: 504.702, 0.00940784/step, 0.122825 hours remaining, 3780.847656 MB of memory in use. ENERGY: 53000 1972.0874 10411.1152 6809.0301 84.2234 -81228.5375 520.1792 0.0000 0.0000 24435.2159 -36996.6863 310.5259 -61431.9022 -36850.1058 310.4894 -230.6114 -226.7422 350889.7499 -48.3281 -48.4257 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 752.314 -148.652 2.01504 -148.652 446.849 -117.62 2.01504 -117.62 881.971 GPRESSURE: 53500 781.956 -13.7232 4.68676 -104.057 558.916 -195.546 66.8722 -127.594 781.555 PRESSAVG: 53500 -48.1693 6.49453 57.7381 6.49453 7.96834 95.1769 57.7381 95.1769 -18.1093 GPRESSAVG: 53500 -47.8447 9.36928 57.6438 4.6189 7.66242 95.639 56.6364 94.0459 -18.8468 TIMING: 53500 CPU: 509.375, 0.00934677/step Wall: 509.375, 0.00934677/step, 0.120729 hours remaining, 3780.847656 MB of memory in use. ENERGY: 53500 1850.6302 10474.0932 6864.5757 79.9947 -81687.4617 817.4556 0.0000 0.0000 24336.1798 -37264.5326 309.2673 -61600.7124 -37120.9751 309.5957 693.7115 707.4753 350124.1141 -19.4368 -19.6764 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 184.27 263.029 64.9294 263.029 -309.299 46.4009 64.9294 46.4009 424.182 GPRESSURE: 54000 286.968 210.479 93.6121 360.817 -185.364 67.9239 111.373 189.927 345.922 PRESSAVG: 54000 4.79838 26.7782 81.7247 26.7782 120.167 -1.77308 81.7247 -1.77308 -2.98432 GPRESSAVG: 54000 5.27269 27.5413 80.1 27.1147 121.937 -0.714116 81.1533 -1.85418 -2.24243 TIMING: 54000 CPU: 514.076, 0.00940158/step Wall: 514.076, 0.00940157/step, 0.120131 hours remaining, 3780.847656 MB of memory in use. ENERGY: 54000 1906.3359 10482.2037 6843.9927 100.2367 -81494.4817 482.4482 0.0000 0.0000 24394.7352 -37284.5292 310.0115 -61679.2644 -37013.6722 309.5341 99.7175 149.1754 349517.6719 40.6603 41.6559 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 -53.6418 -388.69 388.492 -388.69 -75.3141 -134.07 388.492 -134.07 -388.433 GPRESSURE: 54500 -206.217 -356.899 196.232 -319.985 12.3553 -97.8502 327.151 -70.8122 -308.472 PRESSAVG: 54500 -40.9258 -2.25518 48.8208 -2.25518 11.2929 -50.4376 48.8208 -50.4376 -14.3215 GPRESSAVG: 54500 -41.8971 -1.3875 46.3692 -0.916111 10.753 -47.8639 49.4518 -49.1493 -13.4126 TIMING: 54500 CPU: 518.823, 0.00949543/step Wall: 518.823, 0.00949544/step, 0.120012 hours remaining, 3780.847656 MB of memory in use. ENERGY: 54500 1968.4369 10366.0241 6936.7501 101.4523 -81561.2018 468.0612 0.0000 0.0000 24384.3795 -37336.0979 309.8799 -61720.4774 -37160.0547 309.3634 -172.4630 -167.4448 350235.7106 -14.6514 -14.8522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 536.708 LDB: ============== END OF LOAD BALANCING =============== 536.708 LDB: =============== DONE WITH MIGRATION ================ 536.709 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 537.091 LDB: Largest compute 111 load 0.045417 is 13.7% of average load 0.331865 LDB: Average compute 0.011269 is 3.4% of average load 0.331865 LDB: TIME 537.094 LOAD: AVG 0.331865 MAX 0.367139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3780.85 MB LDB: TIME 537.097 LOAD: AVG 0.331865 MAX 0.367139 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3780.85 MB LDB: TIME 537.101 LOAD: AVG 0.331865 MAX 0.349956 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3780.85 MB LDB: ============== END OF LOAD BALANCING =============== 537.103 LDB: =============== DONE WITH MIGRATION ================ 537.105 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 -345.124 -221.326 -24.1298 -221.326 -55.2478 9.4547 -24.1298 9.4547 -247.203 GPRESSURE: 55000 -217.644 -189.86 -137.278 -258.693 -74.8013 152.175 -5.14997 60.3183 -244.55 PRESSAVG: 55000 -23.2436 -44.2437 33.6796 -44.2437 66.1789 -17.9625 33.6796 -17.9625 -3.82869 GPRESSAVG: 55000 -23.3061 -46.4985 34.8476 -42.0732 65.8875 -17.4503 33.8227 -19.6715 -5.84945 TIMING: 55000 CPU: 523.548, 0.00944894/step Wall: 523.548, 0.00944894/step, 0.118112 hours remaining, 3786.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55000 1883.4103 10309.1556 6918.2253 81.2269 -81348.2527 432.9653 0.0000 0.0000 24454.6053 -37268.6641 310.7723 -61723.2694 -36988.6408 308.8085 -215.8582 -178.9983 349862.8205 13.0355 12.2440 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 681.047 -159.723 302.508 -159.723 243.197 -196.052 302.508 -196.052 -478.359 GPRESSURE: 55500 735.086 -218.656 127.891 -229.509 186.214 -220.65 287.335 -50.7788 -395.226 PRESSAVG: 55500 -73.214 -8.37546 6.79622 -8.37546 51.2723 -20.4425 6.79622 -20.4425 12.704 GPRESSAVG: 55500 -72.3719 -7.94594 5.76288 -7.46786 49.497 -20.6431 7.2428 -19.406 13.4767 TIMING: 55500 CPU: 528.275, 0.00945488/step Wall: 528.275, 0.00945488/step, 0.116873 hours remaining, 3786.847656 MB of memory in use. ENERGY: 55500 1916.6647 10643.6073 6880.1690 87.8359 -81425.5559 624.5073 0.0000 0.0000 24295.6801 -36977.0916 308.7527 -61272.7717 -36745.9641 309.8017 148.6283 175.3581 349166.6488 -3.0793 -3.1327 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 -295.719 4.98952 364.149 4.98952 -136.245 58.5416 364.149 58.5416 -82.202 GPRESSURE: 56000 -283.998 7.37205 403.847 -194.6 -136.073 77.9161 457.304 87.0611 -34.3785 PRESSAVG: 56000 4.67909 -16.1906 -13.531 -16.1906 18.3337 -19.4578 -13.531 -19.4578 8.34153 GPRESSAVG: 56000 4.6348 -15.5222 -14.2309 -17.4333 18.2802 -18.8484 -11.3005 -17.4498 8.56026 TIMING: 56000 CPU: 532.991, 0.0094322/step Wall: 532.991, 0.0094322/step, 0.115282 hours remaining, 3792.847656 MB of memory in use. ENERGY: 56000 1947.2265 10554.4320 6904.5433 87.1755 -81526.9076 616.2441 0.0000 0.0000 24580.9266 -36836.3597 312.3776 -61417.2863 -36519.3449 310.3954 -171.3888 -151.4831 349736.9032 10.4514 10.4918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 551.814 LDB: ============== END OF LOAD BALANCING =============== 551.814 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 551.816 LDB: ============= START OF LOAD BALANCING ============== 552.191 LDB: Largest compute 111 load 0.044926 is 13.5% of average load 0.331638 LDB: Average compute 0.011259 is 3.4% of average load 0.331638 LDB: TIME 552.194 LOAD: AVG 0.331638 MAX 0.361884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.85 MB LDB: TIME 552.196 LOAD: AVG 0.331638 MAX 0.361884 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: TIME 552.201 LOAD: AVG 0.331638 MAX 0.349657 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: ============== END OF LOAD BALANCING =============== 552.204 LDB: =============== DONE WITH MIGRATION ================ 552.206 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 -307.645 -94.3576 49.3969 -94.3576 -516.844 341.747 49.3969 341.747 203.061 GPRESSURE: 56500 -406.789 -191.303 -51.7171 -74.1555 -351.273 191.838 222.429 336.067 153.168 PRESSAVG: 56500 15.0733 -44.505 -35.7622 -44.505 13.3562 -12.1731 -35.7622 -12.1731 -6.32717 GPRESSAVG: 56500 13.55 -43.9147 -35.7599 -45.2263 12.0763 -12.8195 -36.0128 -12.7614 -6.25785 TIMING: 56500 CPU: 537.721, 0.0094586/step Wall: 537.721, 0.0094586/step, 0.114291 hours remaining, 3792.847656 MB of memory in use. ENERGY: 56500 1912.8496 10575.5310 6889.1022 104.6134 -81617.4785 776.9961 0.0000 0.0000 24191.3789 -37167.0073 307.4272 -61358.3862 -37151.4462 311.4251 -207.1428 -201.6315 350048.3293 7.3675 6.4561 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 -487.51 46.7611 -280.249 46.7611 -356.095 115.649 -280.249 115.649 -463.263 GPRESSURE: 57000 -512.168 -18.8846 -229.568 241.301 -345.752 114.167 -201.197 160.713 -361.326 PRESSAVG: 57000 -114.063 -23.2688 -8.29366 -23.2688 -110.761 -7.78498 -8.29366 -7.78498 4.52417 GPRESSAVG: 57000 -114.705 -22.4554 -10.2868 -23.6186 -112.595 -6.24457 -8.69005 -7.07731 5.75679 TIMING: 57000 CPU: 542.418, 0.00939377/step Wall: 542.418, 0.00939377/step, 0.112203 hours remaining, 3792.847656 MB of memory in use. ENERGY: 57000 1986.7787 10462.3799 6866.4397 96.9958 -81368.6286 482.2852 0.0000 0.0000 24175.5956 -37298.1539 307.2266 -61473.7494 -37168.8507 309.5030 -435.6227 -406.4153 349151.5924 -73.4330 -73.8479 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 125.018 25.6491 281.438 25.6491 -163.464 144.251 281.438 144.251 -230.874 GPRESSURE: 57500 78.7648 -256.835 12.7427 27.3805 -172.158 199.101 318.855 56.904 -112.429 PRESSAVG: 57500 -3.87797 -15.2509 -2.47281 -15.2509 -22.9793 -7.90214 -2.47281 -7.90214 13.1503 GPRESSAVG: 57500 -4.15762 -16.2016 -2.57481 -15.5409 -23.2557 -7.98663 -0.427305 -6.87255 13.7034 TIMING: 57500 CPU: 547.121, 0.00940744/step Wall: 547.121, 0.00940744/step, 0.11106 hours remaining, 3792.847656 MB of memory in use. ENERGY: 57500 1897.0212 10436.0779 6960.4079 100.8020 -81493.8169 468.0585 0.0000 0.0000 24303.7758 -37327.6735 308.8555 -61631.4493 -37142.9626 308.9901 -89.7732 -68.6073 349308.3547 -4.5690 -4.5700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 566.885 LDB: ============== END OF LOAD BALANCING =============== 566.886 LDB: =============== DONE WITH MIGRATION ================ 566.887 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 567.264 LDB: Largest compute 166 load 0.043686 is 13.1% of average load 0.332695 LDB: Average compute 0.011291 is 3.4% of average load 0.332695 LDB: TIME 567.266 LOAD: AVG 0.332695 MAX 0.36229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.85 MB LDB: TIME 567.269 LOAD: AVG 0.332695 MAX 0.36229 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: TIME 567.272 LOAD: AVG 0.332695 MAX 0.350643 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: ============== END OF LOAD BALANCING =============== 567.275 LDB: =============== DONE WITH MIGRATION ================ 567.277 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 -10.5766 -374.381 62.6528 -374.381 -290.542 161.637 62.6528 161.637 -210.42 GPRESSURE: 58000 116.492 -394.707 126.908 -488.361 -348.873 107.493 74.057 93.0053 -195.263 PRESSAVG: 58000 -29.9829 -51.8041 -50.4276 -51.8041 -66.1005 19.2068 -50.4276 19.2068 7.42656 GPRESSAVG: 58000 -30.6559 -53.1867 -51.4532 -52.3074 -67.5874 18.8547 -50.3761 20.1427 6.83997 TIMING: 58000 CPU: 551.913, 0.00958306/step Wall: 551.913, 0.00958306/step, 0.111802 hours remaining, 3792.847656 MB of memory in use. ENERGY: 58000 1929.6976 10230.7948 6876.9995 87.1328 -81504.1022 524.3412 0.0000 0.0000 24337.2589 -37517.8774 309.2811 -61855.1363 -37311.1570 308.9559 -170.5128 -142.5482 349675.5670 -29.5523 -30.4678 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 -535.914 -806.56 48.8438 -806.56 583.036 8.05869 48.8438 8.05869 303.661 GPRESSURE: 58500 -293.823 -668.305 -15.7616 -646.307 428.927 -30.027 13.0243 24.9194 323.49 PRESSAVG: 58500 -81.5114 -87.2969 -35.1365 -87.2969 -82.3455 -3.69551 -35.1365 -3.69551 2.66523 GPRESSAVG: 58500 -81.7282 -87.6297 -35.0139 -88.3266 -83.4258 -2.42312 -36.4296 -3.57793 3.42244 TIMING: 58500 CPU: 556.629, 0.00943124/step Wall: 556.629, 0.00943124/step, 0.108721 hours remaining, 3792.847656 MB of memory in use. ENERGY: 58500 1837.8282 10407.7901 6879.9326 84.6397 -81502.9375 646.8730 0.0000 0.0000 24387.0277 -37258.8463 309.9135 -61645.8740 -37009.5973 308.0736 116.9276 152.8650 349134.6742 -53.7305 -53.9105 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 28.8918 -119.027 68.3373 -119.027 71.211 -335.689 68.3373 -335.689 -148.252 GPRESSURE: 59000 72.8977 -171.776 -40.2955 -49.0579 26.8481 -254.937 48.3278 -241.792 -127.02 PRESSAVG: 59000 -36.6372 -40.858 -9.09405 -40.858 -92.0824 22.4777 -9.09405 22.4777 2.82273 GPRESSAVG: 59000 -36.4866 -42.2944 -9.40635 -42.2868 -91.6802 22.5807 -7.84687 22.9148 0.459347 TIMING: 59000 CPU: 561.332, 0.00940621/step Wall: 561.332, 0.00940622/step, 0.107126 hours remaining, 3792.847656 MB of memory in use. ENERGY: 59000 1901.9708 10519.4905 6899.0538 89.7632 -81564.2989 562.0664 0.0000 0.0000 24449.0918 -37142.8624 310.7022 -61591.9542 -36914.9825 309.1065 -16.0497 -9.0915 349721.4460 -41.9657 -42.5691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 582.029 LDB: ============== END OF LOAD BALANCING =============== 582.03 LDB: =============== DONE WITH MIGRATION ================ 582.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 582.406 LDB: Largest compute 754 load 0.041759 is 12.6% of average load 0.331358 LDB: Average compute 0.011259 is 3.4% of average load 0.331358 LDB: TIME 582.41 LOAD: AVG 0.331358 MAX 0.363003 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.85 MB LDB: TIME 582.412 LOAD: AVG 0.331358 MAX 0.363003 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: TIME 582.416 LOAD: AVG 0.331358 MAX 0.349358 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: ============== END OF LOAD BALANCING =============== 582.418 LDB: =============== DONE WITH MIGRATION ================ 582.421 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 98.9185 34.0166 109.156 34.0166 -125.951 134.107 109.156 134.107 99.4025 GPRESSURE: 59500 152.406 -25.3997 131.023 -214.655 4.92635 169.099 -32.0219 239.286 31.1235 PRESSAVG: 59500 -105.433 -5.07045 17.0828 -5.07045 -31.7721 -6.82277 17.0828 -6.82277 4.03559 GPRESSAVG: 59500 -106.752 -8.27542 16.2976 -1.38799 -32.7904 -7.82942 17.8213 -7.25689 4.95555 TIMING: 59500 CPU: 566.041, 0.00941861/step Wall: 566.041, 0.00941861/step, 0.105959 hours remaining, 3792.847656 MB of memory in use. ENERGY: 59500 1889.1061 10546.0865 6903.7049 85.2934 -81519.8359 581.7148 0.0000 0.0000 24655.8682 -36858.0620 313.3300 -61513.9302 -36578.3249 310.3098 24.1235 62.8187 350013.5530 -44.3898 -44.8624 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 26.916 -519.276 324.448 -519.276 -395.965 168.029 324.448 168.029 -172.803 GPRESSURE: 60000 125.126 -466.14 231.344 -363.784 -451.878 101.67 240.277 208.254 -177.426 PRESSAVG: 60000 -24.5385 -3.17226 -58.3944 -3.17226 48.3891 -25.4569 -58.3944 -25.4569 -7.49022 GPRESSAVG: 60000 -23.8635 -3.17618 -57.9955 -2.7754 48.332 -27.5733 -58.9249 -27.0017 -6.63032 TIMING: 60000 CPU: 570.865, 0.00964802/step Wall: 570.865, 0.00964802/step, 0.1072 hours remaining, 3792.847656 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 1929.1732 10468.9201 6925.9578 95.0662 -81139.0144 466.9416 0.0000 0.0000 24536.0605 -36716.8949 311.8074 -61252.9554 -36527.8227 312.2086 -180.6172 -168.0595 350692.2888 5.4534 5.9461 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 531.266 187.57 -452.544 187.57 157.833 142.137 -452.544 142.137 45.5821 GPRESSURE: 60500 553 219.095 -471.175 47.5335 311.534 263.828 -515.961 -49.5969 -57.0488 PRESSAVG: 60500 -48.2384 -2.87029 -62.8397 -2.87029 97.5647 -15.3405 -62.8397 -15.3405 -0.387802 GPRESSAVG: 60500 -48.5528 -3.63854 -62.0077 -5.12884 98.2772 -16.7169 -62.9106 -12.869 -0.568108 TIMING: 60500 CPU: 575.683, 0.0096369/step Wall: 575.683, 0.0096369/step, 0.105738 hours remaining, 3792.847656 MB of memory in use. ENERGY: 60500 1862.8773 10464.3378 6887.2681 98.9706 -81084.9091 498.8742 0.0000 0.0000 24199.2322 -37073.3489 307.5270 -61272.5811 -36992.3328 311.3794 244.8936 269.1616 350332.7021 16.3128 16.3854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 597.408 LDB: ============== END OF LOAD BALANCING =============== 597.408 LDB: =============== DONE WITH MIGRATION ================ 597.409 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 597.786 LDB: Largest compute 3209 load 0.042563 is 12.9% of average load 0.331206 LDB: Average compute 0.011250 is 3.4% of average load 0.331206 LDB: TIME 597.789 LOAD: AVG 0.331206 MAX 0.363066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.85 MB LDB: TIME 597.791 LOAD: AVG 0.331206 MAX 0.363066 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: TIME 597.796 LOAD: AVG 0.331206 MAX 0.349272 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: ============== END OF LOAD BALANCING =============== 597.798 LDB: =============== DONE WITH MIGRATION ================ 597.801 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 -199.445 162.97 78.2821 162.97 -311.872 242.503 78.2821 242.503 -223.387 GPRESSURE: 61000 -190.29 98.1386 308.766 61.5024 -391.098 155.012 170.876 164.065 -97.7115 PRESSAVG: 61000 -61.1883 -38.211 -37.124 -38.211 39.4621 6.14797 -37.124 6.14797 -0.0994311 GPRESSAVG: 61000 -59.5609 -38.5383 -36.2572 -39.2432 39.5486 4.14077 -35.8633 5.19164 0.824656 TIMING: 61000 CPU: 580.556, 0.00974585/step Wall: 580.556, 0.00974585/step, 0.10558 hours remaining, 3792.847656 MB of memory in use. ENERGY: 61000 1918.4138 10512.8714 6894.2594 100.5007 -81310.7262 424.6148 0.0000 0.0000 24501.5534 -36958.5128 311.3689 -61460.0662 -36856.7959 310.4614 -244.9015 -226.3664 349475.0678 -7.2752 -6.3959 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 303.024 135.965 227.207 135.965 142.442 284.112 227.207 284.112 858.975 GPRESSURE: 61500 325.156 216.964 40.5097 103.759 155.735 231.027 302.235 383.746 828.19 PRESSAVG: 61500 -49.1168 -25.8039 28.3912 -25.8039 42.0814 33.0791 28.3912 33.0791 -4.4169 GPRESSAVG: 61500 -48.6257 -26.3595 27.3929 -27.4059 42.1118 32.365 26.0885 33.8653 -6.55614 TIMING: 61500 CPU: 585.279, 0.00944532/step Wall: 585.279, 0.00944532/step, 0.101012 hours remaining, 3792.847656 MB of memory in use. ENERGY: 61500 1979.6736 10492.5813 6873.5780 82.8450 -81420.4360 612.7316 0.0000 0.0000 24268.1154 -37110.9111 308.4024 -61379.0265 -37031.6219 310.3669 434.8135 436.3603 349216.4869 -3.8174 -4.3567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 485.177 -247.704 -263.348 -247.704 35.7782 -310.994 -263.348 -310.994 -892.566 GPRESSURE: 62000 445.145 -188.008 -346.95 -169.048 118.713 -346.12 -302.082 -313.006 -827.355 PRESSAVG: 62000 22.7008 9.2686 2.74372 9.2686 53.6865 -15.1806 2.74372 -15.1806 3.15252 GPRESSAVG: 62000 23.7612 9.56341 2.10373 10.5584 55.6993 -13.4368 5.15447 -15.7392 2.23667 TIMING: 62000 CPU: 590.051, 0.00954391/step Wall: 590.051, 0.00954391/step, 0.100741 hours remaining, 3792.847656 MB of memory in use. ENERGY: 62000 2015.4334 10487.1452 6879.4988 91.0264 -81494.3202 631.5968 0.0000 0.0000 24454.7755 -36934.8441 310.7745 -61389.6196 -36814.8046 310.5181 -123.8703 -87.8325 348790.1977 26.5132 27.2324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -13.5461 -10.9773 -213.802 -10.9773 95.2188 -63.5758 -213.802 -63.5758 -625.386 GPRESSURE: 62500 -236.289 -151.603 -149.082 -152.793 121.191 58.1016 -106.745 -113.178 -370.025 PRESSAVG: 62500 57.7322 0.36313 0.689048 0.36313 87.66 22.0663 0.689048 22.0663 -5.68545 GPRESSAVG: 62500 57.0266 -1.40444 0.345168 1.41325 85.2107 22.5929 1.94866 21.7147 -5.87833 TIMING: 62500 CPU: 594.838, 0.00957496/step Wall: 594.838, 0.00957496/step, 0.0997392 hours remaining, 3792.847656 MB of memory in use. ENERGY: 62500 1903.0895 10567.4010 6881.4727 108.9540 -81205.2770 328.2374 0.0000 0.0000 24340.6148 -37075.5076 309.3237 -61416.1225 -36876.6541 310.6611 -181.2379 -161.7078 348464.5882 46.5689 45.4530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 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 LDB: ============= START OF LOAD BALANCING ============== 612.733 LDB: ============== END OF LOAD BALANCING =============== 612.733 LDB: =============== DONE WITH MIGRATION ================ 612.734 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 613.111 LDB: Largest compute 3147 load 0.043589 is 13.1% of average load 0.332333 LDB: Average compute 0.011309 is 3.4% of average load 0.332333 LDB: TIME 613.114 LOAD: AVG 0.332333 MAX 0.359851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.85 MB LDB: TIME 613.116 LOAD: AVG 0.332333 MAX 0.359851 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: TIME 613.119 LOAD: AVG 0.332333 MAX 0.350293 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: ============== END OF LOAD BALANCING =============== 613.122 LDB: =============== DONE WITH MIGRATION ================ 613.124 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63000 TO 310 KELVIN. PRESSURE: 63000 -386.835 78.1767 -165.164 78.1767 -188.647 81.1532 -165.164 81.1532 -742.285 GPRESSURE: 63000 -288.618 176.617 -200.639 138.182 -225.365 191.531 -51.7942 36.292 -713.511 PRESSAVG: 63000 133.572 18.2867 -32.1877 18.2867 127.237 16.1737 -32.1877 16.1737 9.72312 GPRESSAVG: 63000 134.098 18.4232 -33.69 18.4029 127.091 15.3211 -31.5362 15.8764 9.44615 TIMING: 63000 CPU: 599.593, 0.00951009/step Wall: 599.593, 0.00951009/step, 0.0977426 hours remaining, 3792.847656 MB of memory in use. ENERGY: 63000 1935.3373 10506.3759 6839.0320 72.5670 -81458.1511 572.4258 0.0000 0.0000 24408.2614 -37124.1516 310.1834 -61532.4131 -36949.2510 310.8205 -439.2556 -409.1648 350172.1114 90.1774 90.2116 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 121.87 147.732 51.9181 147.732 -13.2302 -2.88962 51.9181 -2.88962 172.047 GPRESSURE: 63500 246.49 69.4061 -27.4707 194.628 -88.2648 55.03 90.5516 38.5707 196.05 PRESSAVG: 63500 103.901 47.4122 -12.076 47.4122 13.0076 34.6004 -12.076 34.6004 -4.35903 GPRESSAVG: 63500 104.525 45.5578 -11.5456 46.7181 12.3776 36.4574 -9.77213 33.8648 -4.72187 TIMING: 63500 CPU: 604.336, 0.00948444/step Wall: 604.336, 0.00948444/step, 0.0961617 hours remaining, 3792.847656 MB of memory in use. ENERGY: 63500 1936.1656 10522.0451 6860.5296 88.9112 -81475.0065 672.5936 0.0000 0.0000 24314.1574 -37080.6042 308.9875 -61394.7615 -36909.2824 310.3310 93.5623 118.0916 350283.0267 37.5165 37.3935 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 659.431 107.589 -91.4587 107.589 447.89 -422.932 -91.4587 -422.932 501.185 GPRESSURE: 64000 595.164 -0.587112 8.50293 63.8142 539.941 -518.26 -191.379 -413.608 456.975 PRESSAVG: 64000 32.155 -48.9903 -11.4089 -48.9903 38.4549 2.88088 -11.4089 2.88088 -7.24565 GPRESSAVG: 64000 33.3949 -48.395 -10.2536 -48.7741 39.8681 3.6898 -12.9934 4.38547 -7.51803 TIMING: 64000 CPU: 609.072, 0.00947282/step Wall: 609.072, 0.00947282/step, 0.0947282 hours remaining, 3792.847656 MB of memory in use. ENERGY: 64000 1867.8926 10534.9097 6790.0350 92.4786 -81396.2457 576.2855 0.0000 0.0000 24487.2208 -37047.4235 311.1868 -61534.6442 -36813.1915 310.5845 536.1686 530.6936 348854.7718 21.1214 21.9150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 627.892 LDB: ============== END OF LOAD BALANCING =============== 627.893 LDB: =============== DONE WITH MIGRATION ================ 627.894 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 628.27 LDB: Largest compute 166 load 0.039775 is 12.0% of average load 0.331835 LDB: Average compute 0.011271 is 3.4% of average load 0.331835 LDB: TIME 628.274 LOAD: AVG 0.331835 MAX 0.369129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.85 MB LDB: TIME 628.276 LOAD: AVG 0.331835 MAX 0.369129 PROXIES: TOTAL 1099 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: TIME 628.278 LOAD: AVG 0.331835 MAX 0.349915 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3792.85 MB LDB: ============== END OF LOAD BALANCING =============== 628.281 LDB: =============== DONE WITH MIGRATION ================ 628.283 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 -212.837 -219.955 -263.029 -219.955 -564.369 49.2925 -263.029 49.2925 -166.251 GPRESSURE: 64500 -355.343 -207.414 -327.953 -290.364 -385.795 133.6 -223.874 -169.698 -116.725 PRESSAVG: 64500 98.0942 -18.8538 -3.46657 -18.8538 32.985 -17.1898 -3.46657 -17.1898 0.114346 GPRESSAVG: 64500 98.0794 -15.959 -4.59332 -18.2003 33.6127 -17.3766 -3.17618 -18.5526 -0.979503 TIMING: 64500 CPU: 613.821, 0.00949743/step Wall: 613.821, 0.00949743/step, 0.0936552 hours remaining, 3798.847656 MB of memory in use. ENERGY: 64500 1828.4656 10405.0713 6841.4905 88.4212 -81282.8520 491.9848 0.0000 0.0000 24553.8024 -37073.6163 312.0329 -61627.4187 -36855.7507 309.6358 -314.4856 -285.9546 348769.5334 43.7312 43.5708 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 -79.6207 -211.693 -73.8903 -211.693 -605.326 123.384 -73.8903 123.384 -523.073 GPRESSURE: 65000 -27.478 -339.68 -35.7938 -309.067 -458.019 62.8337 -79.9464 200.045 -639.372 PRESSAVG: 65000 40.8796 -18.808 -2.37619 -18.808 58.5827 -15.363 -2.37619 -15.363 12.7149 GPRESSAVG: 65000 41.2489 -19.2668 -3.3234 -17.2895 59.7956 -17.539 0.109289 -15.3203 12.7694 TIMING: 65000 CPU: 618.525, 0.0094087/step Wall: 618.525, 0.0094087/step, 0.0914734 hours remaining, 3798.847656 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 1918.7683 10508.6366 6866.6935 98.3765 -81189.6379 298.3011 0.0000 0.0000 24312.9053 -37185.9566 308.9716 -61498.8619 -36965.8085 309.8588 -402.6733 -374.9563 350235.0578 37.3924 37.9380 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 102.952 38.2932 308.401 38.2932 388.571 -95.1326 308.401 -95.1326 88.8016 GPRESSURE: 65500 117.199 108.796 295.744 -175.92 330.795 32.326 367.259 -220.551 196.908 PRESSAVG: 65500 19.4907 -17.5289 12.2998 -17.5289 15.5751 26.7376 12.2998 26.7376 -19.8337 GPRESSAVG: 65500 17.3049 -16.5976 12.6795 -18.5667 14.808 25.9819 12.7003 27.6565 -19.0212 TIMING: 65500 CPU: 623.207, 0.00936373/step Wall: 623.207, 0.00936373/step, 0.0897357 hours remaining, 3798.847656 MB of memory in use. ENERGY: 65500 1909.3504 10552.3925 6874.4866 90.3695 -81326.0404 511.9938 0.0000 0.0000 24214.0821 -37173.3655 307.7157 -61387.4476 -36908.8202 308.8055 193.4416 214.9674 349200.7196 5.0774 4.3639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 642.973 LDB: ============== END OF LOAD BALANCING =============== 642.973 LDB: =============== DONE WITH MIGRATION ================ 642.974 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 643.353 LDB: Largest compute 754 load 0.040834 is 12.3% of average load 0.332139 LDB: Average compute 0.011275 is 3.4% of average load 0.332139 LDB: TIME 643.357 LOAD: AVG 0.332139 MAX 0.363237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3798.85 MB LDB: TIME 643.358 LOAD: AVG 0.332139 MAX 0.363237 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3798.85 MB LDB: TIME 643.363 LOAD: AVG 0.332139 MAX 0.350159 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3798.85 MB LDB: ============== END OF LOAD BALANCING =============== 643.366 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 643.368 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 276.979 -205.474 -175.511 -205.474 223.049 -25.5003 -175.511 -25.5003 -553.156 GPRESSURE: 66000 131.75 -289.893 -18.8277 -178.311 333.059 168.665 -106.003 -20.991 -479.14 PRESSAVG: 66000 -20.9297 5.08831 -31.3154 5.08831 119.024 40.9139 -31.3154 40.9139 9.55934 GPRESSAVG: 66000 -22.2245 5.88354 -30.6913 5.57487 118.128 39.2029 -33.0127 39.1164 10.1112 TIMING: 66000 CPU: 627.939, 0.00946341/step Wall: 627.939, 0.00946341/step, 0.0893766 hours remaining, 3798.847656 MB of memory in use. ENERGY: 66000 1923.9018 10575.0056 6880.0079 99.9822 -81411.2391 553.7735 0.0000 0.0000 24335.8103 -37042.7577 309.2626 -61378.5680 -36938.3111 310.4633 -17.7092 -4.7772 349967.3240 35.8845 35.3381 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 19.2887 -265.71 -18.187 -265.71 -132.83 -19.6398 -18.187 -19.6398 -732.694 GPRESSURE: 66500 101.489 -257.736 -125.701 -307.502 -221.709 272.189 -189.452 -67.5604 -702.086 PRESSAVG: 66500 37.3196 11.3008 42.9492 11.3008 95.163 18.04 42.9492 18.04 18.1996 GPRESSAVG: 66500 38.1594 11.7489 42.9103 10.4322 94.6992 18.1208 44.4612 18.5716 16.5492 TIMING: 66500 CPU: 632.653, 0.00942802/step Wall: 632.653, 0.00942803/step, 0.087733 hours remaining, 3804.847656 MB of memory in use. ENERGY: 66500 1930.4065 10541.1326 6807.6625 89.5712 -81049.3204 352.4921 0.0000 0.0000 24606.2712 -36721.7844 312.6997 -61328.0555 -36499.6073 311.4853 -282.0785 -274.1022 349725.1985 50.2274 49.8026 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 -148.25 676.488 360.987 676.488 340.983 -292.639 360.987 -292.639 120.304 GPRESSURE: 67000 -67.2511 393.706 301.6 508.426 360.322 -254.31 363.567 -216.703 125.99 PRESSAVG: 67000 -12.7232 18.3777 65.6378 18.3777 69.7753 7.54272 65.6378 7.54272 -4.04963 GPRESSAVG: 67000 -13.4977 18.4451 67.2532 17.9713 70.8434 7.745 65.7913 7.56217 -1.96522 TIMING: 67000 CPU: 637.338, 0.00937148/step Wall: 637.338, 0.00937148/step, 0.0859052 hours remaining, 3804.847656 MB of memory in use. ENERGY: 67000 1904.1750 10585.8413 6859.3505 91.5560 -81225.5301 609.6518 0.0000 0.0000 24527.6529 -36647.3025 311.7006 -61174.9555 -36365.4813 311.4132 104.3457 139.6869 350062.6745 17.6675 18.4602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 658.156 LDB: ============== END OF LOAD BALANCING =============== 658.156 LDB: =============== DONE WITH MIGRATION ================ 658.157 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 658.535 LDB: Largest compute 754 load 0.044251 is 13.3% of average load 0.331853 LDB: Average compute 0.011254 is 3.4% of average load 0.331853 LDB: TIME 658.538 LOAD: AVG 0.331853 MAX 0.365489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.85 MB LDB: TIME 658.541 LOAD: AVG 0.331853 MAX 0.365489 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: TIME 658.544 LOAD: AVG 0.331853 MAX 0.349923 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: ============== END OF LOAD BALANCING =============== 658.546 LDB: =============== DONE WITH MIGRATION ================ 658.549 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 311.184 -3.36274 -17.673 -3.36274 107.844 -50.8198 -17.673 -50.8198 247.479 GPRESSURE: 67500 191.895 51.3469 -14.9987 50.9438 202.621 -131.791 4.92882 -72.5677 362.639 PRESSAVG: 67500 -87.1363 62.5469 -12.1934 62.5469 42.0873 0.225149 -12.1934 0.225149 -6.32031 GPRESSAVG: 67500 -88.6335 62.4102 -11.881 63.2143 42.7689 -0.23496 -13.5425 0.121088 -5.55435 TIMING: 67500 CPU: 642.173, 0.00966863/step Wall: 642.173, 0.00966863/step, 0.0872863 hours remaining, 3804.847656 MB of memory in use. ENERGY: 67500 1856.6657 10501.4177 6837.1648 83.1726 -81171.0643 464.3436 0.0000 0.0000 24353.9204 -37074.3795 309.4928 -61428.2999 -36975.7552 311.2380 222.1688 252.3847 350265.1179 -17.1231 -17.1397 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 32.9867 111.773 -271.752 111.773 -156.929 232.033 -271.752 232.033 -894.178 GPRESSURE: 68000 32.7032 106.444 -318.71 124.189 -134.708 211.797 -190.305 118.192 -798.626 PRESSAVG: 68000 -68.9231 14.5481 12.0999 14.5481 18.6231 31.5022 12.0999 31.5022 19.1403 GPRESSAVG: 68000 -69.8541 13.6907 10.7562 16.0293 17.8406 32.998 12.8752 29.953 18.4366 TIMING: 68000 CPU: 647.703, 0.0110606/step Wall: 647.703, 0.0110606/step, 0.0983164 hours remaining, 3804.847656 MB of memory in use. ENERGY: 68000 1974.6745 10682.4619 6848.5259 103.2422 -81484.6682 637.5828 0.0000 0.0000 24429.9627 -36808.2181 310.4591 -61238.1808 -36617.5071 310.6946 -339.3735 -300.2102 350078.7034 -10.3866 -11.1923 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 -112.347 63.1653 364.001 63.1653 -352.84 100.898 364.001 100.898 21.4292 GPRESSURE: 68500 -82.1117 72.2352 252.51 -51.3528 -170.173 -9.27404 291.188 -89.1997 -69.0375 PRESSAVG: 68500 99.5383 46.5921 -5.36918 46.5921 73.9892 51.6 -5.36918 51.6 6.07649 GPRESSAVG: 68500 99.7679 48.8503 -6.84753 47.8268 74.0526 51.0258 -3.57003 50.3167 7.23142 TIMING: 68500 CPU: 652.408, 0.00940941/step Wall: 652.408, 0.00940941/step, 0.0823323 hours remaining, 3804.847656 MB of memory in use. ENERGY: 68500 1863.3790 10518.5704 6838.4588 89.8977 -81145.0818 529.3984 0.0000 0.0000 24645.0913 -36660.2862 313.1930 -61305.3775 -36400.5113 311.1463 -147.9192 -107.1074 350412.3312 59.8680 60.3506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 674.027 LDB: ============== END OF LOAD BALANCING =============== 674.028 LDB: =============== DONE WITH MIGRATION ================ 674.029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 674.403 LDB: Largest compute 1096 load 0.039816 is 12.1% of average load 0.330232 LDB: Average compute 0.011210 is 3.4% of average load 0.330232 LDB: TIME 674.406 LOAD: AVG 0.330232 MAX 0.364945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.85 MB LDB: TIME 674.408 LOAD: AVG 0.330232 MAX 0.364945 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: TIME 674.412 LOAD: AVG 0.330232 MAX 0.348186 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: ============== END OF LOAD BALANCING =============== 674.414 LDB: =============== DONE WITH MIGRATION ================ 674.417 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 151.449 -149.201 178.445 -149.201 186.535 -227.118 178.445 -227.118 16.0665 GPRESSURE: 69000 104.564 -64.8239 285.909 165.838 215.449 -106.619 126.626 -172.527 66.544 PRESSAVG: 69000 -29.091 12.4576 24.8725 12.4576 -69.7466 -15.6726 24.8725 -15.6726 8.50792 GPRESSAVG: 69000 -30.446 10.4276 24.2647 14.2606 -69.9123 -15.6115 25.5427 -16.2818 9.13697 TIMING: 69000 CPU: 657.123, 0.00943066/step Wall: 657.123, 0.00943066/step, 0.0812085 hours remaining, 3804.847656 MB of memory in use. ENERGY: 69000 1897.1159 10561.1715 6916.0363 90.5345 -81427.1393 717.3867 0.0000 0.0000 24444.4770 -36800.4174 310.6436 -61244.8944 -36649.1310 310.9738 118.0170 128.8523 350787.3739 -30.1099 -30.4071 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 -84.8022 -142.826 39.9799 -142.826 -97.1381 -114.795 39.9799 -114.795 43.9045 GPRESSURE: 69500 15.7544 -132.669 -40.2175 -396.42 -102.195 -130.059 44.7825 -40.6376 1.18505 PRESSAVG: 69500 -2.4132 21.0495 61.2635 21.0495 -97.1604 -13.6024 61.2635 -13.6024 6.39752 GPRESSAVG: 69500 -1.95987 18.719 60.5337 18.215 -98.6665 -13.8655 61.0041 -14.296 6.25277 TIMING: 69500 CPU: 661.837, 0.00942773/step Wall: 661.837, 0.00942773/step, 0.0798738 hours remaining, 3804.847656 MB of memory in use. ENERGY: 69500 1938.8158 10480.5106 6881.9678 86.7101 -81104.5363 563.4374 0.0000 0.0000 24207.1064 -36945.9883 307.6271 -61153.0947 -36870.1743 311.9547 -46.0119 -28.4186 350741.0994 -31.0587 -31.4578 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 40.958 -229.226 -134.3 -229.226 65.4578 105.096 -134.3 105.096 -216.038 GPRESSURE: 70000 -23.5496 -52.094 -107.017 -418.052 140.056 -56.6137 -190.146 14.0341 -173.11 PRESSAVG: 70000 71.2315 39.963 25.1211 39.963 24.1387 31.5777 25.1211 31.5777 7.93216 GPRESSAVG: 70000 68.8072 40.1048 26.0157 38.515 22.5765 31.4962 24.3009 32.1008 9.48293 TIMING: 70000 CPU: 666.635, 0.00959656/step Wall: 666.635, 0.00959656/step, 0.0799713 hours remaining, 3804.847656 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 1948.0955 10402.0813 6933.0157 81.6341 -81370.2212 468.7668 0.0000 0.0000 24383.5619 -37153.0659 309.8695 -61536.6277 -37033.4074 310.1474 -36.5407 -18.8676 349452.8845 34.4341 33.6222 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 220.111 -330.842 -473.483 -330.842 107.881 -313.915 -473.483 -313.915 322.96 GPRESSURE: 70500 233.015 -135.256 -441.173 -302.274 116.647 -222.227 -485.667 -308.005 367.435 PRESSAVG: 70500 82.3605 17.8659 -6.76375 17.8659 2.44082 -8.7225 -6.76375 -8.7225 6.80209 GPRESSAVG: 70500 82.6219 17.2396 -7.63149 19.8624 0.18682 -9.9637 -8.72855 -8.22906 6.66453 TIMING: 70500 CPU: 671.372, 0.0094736/step Wall: 671.372, 0.0094736/step, 0.0776309 hours remaining, 3804.847656 MB of memory in use. ENERGY: 70500 1995.0349 10652.1342 6886.9746 99.7905 -81516.9833 624.5580 0.0000 0.0000 24427.4002 -36831.0908 310.4266 -61258.4911 -36675.2279 310.9298 216.9839 239.0324 350711.4201 30.5345 29.8244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 689.253 LDB: ============== END OF LOAD BALANCING =============== 689.253 LDB: =============== DONE WITH MIGRATION ================ 689.254 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 689.63 LDB: Largest compute 111 load 0.045799 is 13.8% of average load 0.330991 LDB: Average compute 0.011241 is 3.4% of average load 0.330991 LDB: TIME 689.633 LOAD: AVG 0.330991 MAX 0.359193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.85 MB LDB: TIME 689.636 LOAD: AVG 0.330991 MAX 0.359193 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: TIME 689.64 LOAD: AVG 0.330991 MAX 0.34894 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: ============== END OF LOAD BALANCING =============== 689.642 LDB: =============== DONE WITH MIGRATION ================ 689.645 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 -445.257 -134.453 251.167 -134.453 -260.865 -376.354 251.167 -376.354 -158.228 GPRESSURE: 71000 -345.064 -203.075 244.588 -329.3 -163.828 -228.316 160.819 -222.918 -244.813 PRESSAVG: 71000 101.015 -24.8149 13.0556 -24.8149 19.8046 31.6034 13.0556 31.6034 3.99404 GPRESSAVG: 71000 100.913 -24.6441 11.3236 -25.0322 20.253 30.3159 13.4197 33.0957 3.13898 TIMING: 71000 CPU: 676.235, 0.00972563/step Wall: 676.235, 0.00972562/step, 0.0783453 hours remaining, 3804.847656 MB of memory in use. ENERGY: 71000 1913.8158 10530.6115 6824.7404 92.7618 -81250.8151 536.1389 0.0000 0.0000 24408.8109 -36943.9359 310.1903 -61352.7468 -36768.9545 310.9271 -288.1165 -251.2350 350865.8133 41.6044 41.4348 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 -256.309 17.0363 -57.0499 17.0363 -103.336 109.337 -57.0499 109.337 178.002 GPRESSURE: 71500 -307.503 -105.853 -6.00547 -27.8423 -103.144 151.88 -90.9596 162.431 228.296 PRESSAVG: 71500 -53.6833 -31.871 34.6331 -31.871 -97.8828 -61.3333 34.6331 -61.3333 -5.7844 GPRESSAVG: 71500 -54.5221 -31.7517 34.2549 -30.8183 -98.5331 -61.2777 35.3645 -63.2131 -4.78694 TIMING: 71500 CPU: 680.97, 0.0094711/step Wall: 680.97, 0.0094711/step, 0.0749795 hours remaining, 3804.847656 MB of memory in use. ENERGY: 71500 1900.4286 10359.5711 6866.9333 74.7399 -81440.1411 510.7544 0.0000 0.0000 24142.3630 -37585.3509 306.8043 -61727.7139 -37554.4644 309.8209 -60.5478 -60.7840 349879.0712 -52.4502 -52.6141 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 10.0327 -96.2461 95.5129 -96.2461 -88.8049 314.545 95.5129 314.545 -714.132 GPRESSURE: 72000 22.9117 -168.856 142.177 -109.389 -1.86036 453.674 100.367 184.279 -702.224 PRESSAVG: 72000 -20.0617 -39.8968 22.0803 -39.8968 -7.86899 -48.8425 22.0803 -48.8425 16.9422 GPRESSAVG: 72000 -20.0709 -38.2813 21.8021 -40.8692 -8.36699 -48.355 21.6972 -49.6375 17.764 TIMING: 72000 CPU: 685.673, 0.00940558/step Wall: 685.673, 0.00940558/step, 0.0731545 hours remaining, 3804.847656 MB of memory in use. ENERGY: 72000 1957.6836 10529.2158 6823.3167 86.1548 -81559.9375 664.4049 0.0000 0.0000 24355.4321 -37143.7297 309.5120 -61499.1618 -36922.5186 307.5916 -264.3014 -227.0575 350339.8529 -3.6628 -3.5580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 704.49 LDB: ============== END OF LOAD BALANCING =============== 704.49 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 704.492 LDB: ============= START OF LOAD BALANCING ============== 704.868 LDB: Largest compute 111 load 0.040573 is 12.3% of average load 0.330676 LDB: Average compute 0.011219 is 3.4% of average load 0.330676 LDB: TIME 704.87 LOAD: AVG 0.330676 MAX 0.356179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.85 MB LDB: TIME 704.873 LOAD: AVG 0.330676 MAX 0.356179 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: TIME 704.877 LOAD: AVG 0.330676 MAX 0.348615 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: ============== END OF LOAD BALANCING =============== 704.879 LDB: =============== DONE WITH MIGRATION ================ 704.881 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 -218.551 156.272 190.461 156.272 127.642 69.0787 190.461 69.0787 46.1155 GPRESSURE: 72500 -149.754 213.287 190.813 52.9442 214.117 73.0138 63.5873 198.691 -92.3978 PRESSAVG: 72500 -118.066 0.39595 73.0883 0.39595 -59.1777 5.03696 73.0883 5.03696 7.49329 GPRESSAVG: 72500 -118.419 0.0667142 73.1849 0.73585 -58.7743 6.99672 72.7871 3.18674 8.6773 TIMING: 72500 CPU: 690.387, 0.0094271/step Wall: 690.387, 0.0094271/step, 0.0720125 hours remaining, 3804.847656 MB of memory in use. ENERGY: 72500 1879.2113 10562.2404 6857.8229 83.3313 -81578.0686 780.7287 0.0000 0.0000 24407.3910 -37007.3431 310.1723 -61414.7341 -36898.3284 310.2825 -14.9311 -9.3448 350406.9137 -56.5835 -56.1719 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 -148.957 -60.1236 410.878 -60.1236 286.753 -59.0622 410.878 -59.0622 -438.721 GPRESSURE: 73000 -171.567 -40.5175 427.945 8.8028 154.312 32.6268 344.212 38.828 -254.56 PRESSAVG: 73000 -130.507 -45.6108 51.939 -45.6108 -99.2242 -7.40716 51.939 -7.40716 -2.90995 GPRESSAVG: 73000 -131.85 -45.5298 52.2845 -47.2901 -100.459 -5.98687 51.8083 -7.62271 -1.0572 TIMING: 73000 CPU: 695.08, 0.00938685/step Wall: 695.08, 0.00938685/step, 0.0704013 hours remaining, 3804.847656 MB of memory in use. ENERGY: 73000 1881.9607 10477.4333 6886.0092 87.3524 -81166.6214 398.0926 0.0000 0.0000 24435.1177 -37000.6556 310.5247 -61435.7733 -36758.7155 309.7965 -100.3082 -90.6053 350711.6930 -77.5472 -77.7888 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 -298.762 -59.9619 305.26 -59.9619 -28.7502 -57.7131 305.26 -57.7131 -242.431 GPRESSURE: 73500 -274.484 -10.7028 259.952 1.11574 93.0143 -254.378 155.937 29.1591 -287.731 PRESSAVG: 73500 -82.6314 39.5196 72.6077 39.5196 -39.575 -15.7141 72.6077 -15.7141 9.0158 GPRESSAVG: 73500 -81.9669 40.3235 72.7207 39.7932 -38.6207 -16.61 72.1061 -14.0011 7.86746 TIMING: 73500 CPU: 699.8, 0.00944007/step Wall: 699.8, 0.00944007/step, 0.0694894 hours remaining, 3804.847656 MB of memory in use. ENERGY: 73500 1921.8994 10516.0326 6936.7552 84.5359 -81339.6731 530.3695 0.0000 0.0000 24542.0391 -36808.0413 311.8834 -61350.0804 -36708.1630 310.7434 -189.9812 -156.4001 350124.6492 -37.7302 -37.5734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 719.561 LDB: ============== END OF LOAD BALANCING =============== 719.562 LDB: =============== DONE WITH MIGRATION ================ 719.562 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 719.935 LDB: Largest compute 3147 load 0.040986 is 12.4% of average load 0.331306 LDB: Average compute 0.011251 is 3.4% of average load 0.331306 LDB: TIME 719.938 LOAD: AVG 0.331306 MAX 0.360298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.85 MB LDB: TIME 719.941 LOAD: AVG 0.331306 MAX 0.360298 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: TIME 719.942 LOAD: AVG 0.331306 MAX 0.348468 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: ============== END OF LOAD BALANCING =============== 719.945 LDB: =============== DONE WITH MIGRATION ================ 719.947 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 282.154 -404.447 215.788 -404.447 138.434 -17.5347 215.788 -17.5347 772.55 GPRESSURE: 74000 157.291 -428.02 207.063 -374.229 285.391 118.826 50.3108 -31.091 852.763 PRESSAVG: 74000 19.5591 23.9345 26.2887 23.9345 -93.0981 -53.6555 26.2887 -53.6555 -2.75639 GPRESSAVG: 74000 20.1004 24.8035 27.3988 22.3187 -95.9598 -54.1831 23.927 -55.1662 -2.38588 TIMING: 74000 CPU: 704.507, 0.00941288/step Wall: 704.507, 0.00941288/step, 0.0679819 hours remaining, 3804.847656 MB of memory in use. ENERGY: 74000 1860.8116 10487.7638 6971.2778 91.9874 -81527.7316 787.4286 0.0000 0.0000 24453.3996 -36875.0628 310.7570 -61328.4624 -36718.6240 311.5307 397.7124 431.8151 350450.1488 -25.4318 -26.0817 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 145.664 -166.56 -34.4583 -166.56 598.415 -197.941 -34.4583 -197.941 120.621 GPRESSURE: 74500 300.388 -72.3187 49.1452 -251.461 534.015 -92.6055 -86.8802 -283.078 154.026 PRESSAVG: 74500 20.4308 -34.2496 -25.7481 -34.2496 24.6486 -43.0244 -25.7481 -43.0244 1.96535 GPRESSAVG: 74500 21.6597 -32.8763 -23.4981 -34.5199 24.3737 -42.3024 -25.8914 -44.667 0.549677 TIMING: 74500 CPU: 709.189, 0.0093654/step Wall: 709.189, 0.0093654/step, 0.0663383 hours remaining, 3804.847656 MB of memory in use. ENERGY: 74500 1942.3566 10524.8577 6903.2163 91.6950 -81435.5227 680.5714 0.0000 0.0000 24468.9966 -36823.8291 310.9552 -61292.8256 -36599.9688 310.6354 288.2335 329.4761 350140.1070 15.6816 15.5277 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 32.7291 -187.793 384.479 -187.793 83.9603 224.506 384.479 224.506 -96.082 GPRESSURE: 75000 111.551 -189.782 336.872 -83.6598 68.8009 168.72 244.207 251.068 -65.9876 PRESSAVG: 75000 144.26 -29.4866 3.38289 -29.4866 121.982 43.173 3.38289 43.173 7.98646 GPRESSAVG: 75000 144.021 -29.6944 3.67877 -29.0614 123.27 42.9689 3.44612 40.8948 5.97923 TIMING: 75000 CPU: 713.899, 0.00941925/step Wall: 713.899, 0.00941925/step, 0.0654115 hours remaining, 3804.847656 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 1954.1280 10554.5622 6885.5792 94.0242 -81434.4389 642.6437 0.0000 0.0000 24326.1125 -36977.3890 309.1394 -61303.5015 -36887.2419 312.3685 6.8691 38.1214 349589.7450 91.4098 91.0902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 734.596 LDB: ============== END OF LOAD BALANCING =============== 734.596 LDB: =============== DONE WITH MIGRATION ================ 734.597 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 734.974 LDB: Largest compute 842 load 0.040514 is 12.2% of average load 0.331317 LDB: Average compute 0.011250 is 3.4% of average load 0.331317 LDB: TIME 734.977 LOAD: AVG 0.331317 MAX 0.359759 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.85 MB LDB: TIME 734.979 LOAD: AVG 0.331317 MAX 0.359759 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: TIME 734.983 LOAD: AVG 0.331317 MAX 0.34921 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: ============== END OF LOAD BALANCING =============== 734.986 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 734.988 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 258.059 362.712 179.889 362.712 634.039 69.3739 179.889 69.3739 668.909 GPRESSURE: 75500 368.565 228.991 248.035 604.704 645.134 81.8081 168.732 53.5508 658.002 PRESSAVG: 75500 130.413 21.4053 5.53741 21.4053 80.0004 87.8264 5.53741 87.8264 0.0997571 GPRESSAVG: 75500 130.762 20.1985 4.51018 21.0298 80.5685 89.189 6.80967 85.7201 0.363009 TIMING: 75500 CPU: 718.619, 0.00943901/step Wall: 718.619, 0.00943901/step, 0.0642377 hours remaining, 3804.847656 MB of memory in use. ENERGY: 75500 1899.5558 10438.8224 6919.1433 80.6956 -81488.9137 758.7819 0.0000 0.0000 24375.8144 -37016.1003 309.7710 -61391.9147 -36884.9128 311.7218 520.3355 557.2335 349011.8676 70.1712 70.5646 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 42.8156 -67.5224 106.744 -67.5224 -431.779 24.6989 106.744 24.6989 924.496 GPRESSURE: 76000 34.2455 123.821 26.9338 -18.5307 -175.996 69.7786 106.679 42.2926 814.429 PRESSAVG: 76000 109.221 1.52725 -17.7035 1.52725 66.2276 40.3292 -17.7035 40.3292 -5.70081 GPRESSAVG: 76000 109.643 2.55699 -17.261 0.543473 67.0546 38.3065 -17.9538 37.4889 -5.06761 TIMING: 76000 CPU: 723.347, 0.0094578/step Wall: 723.347, 0.0094578/step, 0.063052 hours remaining, 3804.847656 MB of memory in use. ENERGY: 76000 1878.6981 10458.7616 6916.4535 103.2071 -81230.9598 453.2647 0.0000 0.0000 24470.2706 -36950.3043 310.9714 -61420.5749 -36757.9413 310.7492 178.5109 224.2260 348620.4196 56.5826 57.2100 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 -101.322 325.45 -217.642 325.45 -347.829 -56.7141 -217.642 -56.7141 278.707 GPRESSURE: 76500 66.9952 440.115 -134.748 110.24 -303.301 -80.0449 -107.187 -149.118 124.76 PRESSAVG: 76500 -63.1334 -30.951 1.01163 -30.951 -8.09306 4.38569 1.01163 4.38569 14.2422 GPRESSAVG: 76500 -60.9926 -31.339 0.335622 -28.5254 -6.1383 4.43534 1.66584 5.95805 14.9628 TIMING: 76500 CPU: 728.078, 0.0094614/step Wall: 728.078, 0.0094614/step, 0.0617619 hours remaining, 3804.847656 MB of memory in use. ENERGY: 76500 1885.3236 10480.6718 6856.0322 103.1493 -81552.1958 682.5047 0.0000 0.0000 24226.5874 -37317.9269 307.8746 -61544.5143 -37311.6853 311.1781 -56.8146 -37.1819 348809.2002 -18.9947 -17.3894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 749.715 LDB: ============== END OF LOAD BALANCING =============== 749.715 LDB: =============== DONE WITH MIGRATION ================ 749.716 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 750.089 LDB: Largest compute 111 load 0.046187 is 14.0% of average load 0.330066 LDB: Average compute 0.011219 is 3.4% of average load 0.330066 LDB: TIME 750.093 LOAD: AVG 0.330066 MAX 0.358077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.85 MB LDB: TIME 750.094 LOAD: AVG 0.330066 MAX 0.358077 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: TIME 750.098 LOAD: AVG 0.330066 MAX 0.347919 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3804.85 MB LDB: ============== END OF LOAD BALANCING =============== 750.101 LDB: =============== DONE WITH MIGRATION ================ 750.102 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 -527.087 98.3489 -44.189 98.3489 -43.7693 96.8007 -44.189 96.8007 -131.175 GPRESSURE: 77000 -396.236 -180.77 67.631 59.4752 -65.3241 -107.975 110.058 164.228 -137.898 PRESSAVG: 77000 -71.7423 -31.3971 45.9504 -31.3971 -28.4233 8.92262 45.9504 8.92262 -12.7525 GPRESSAVG: 77000 -72.7211 -30.896 44.5843 -31.4275 -29.3927 9.35006 45.8334 9.30496 -13.6792 TIMING: 77000 CPU: 732.795, 0.00943477/step Wall: 732.795, 0.00943477/step, 0.0602777 hours remaining, 3804.847656 MB of memory in use. ENERGY: 77000 1885.2805 10363.9189 6854.1279 98.8875 -81251.1150 465.6888 0.0000 0.0000 24514.5160 -37068.6955 311.5337 -61583.2114 -36805.2112 309.2948 -234.0107 -199.8194 351142.2735 -37.6394 -38.5976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -409.994 -1.25678 -72.9895 -1.25678 137.409 -419.342 -72.9895 -419.342 519.405 GPRESSURE: 77500 -299.092 28.6306 -70.2215 175.985 213.091 -377.367 -282.673 -401.873 516.07 PRESSAVG: 77500 6.17402 38.1558 -10.7888 38.1558 -32.8269 15.7118 -10.7888 15.7118 13.7648 GPRESSAVG: 77500 8.1808 38.4264 -10.8909 39.3872 -30.7812 14.3869 -10.1259 16.9113 14.1447 TIMING: 77500 CPU: 737.467, 0.00934227/step Wall: 737.467, 0.00934227/step, 0.0583892 hours remaining, 3804.847656 MB of memory in use. ENERGY: 77500 1920.9360 10463.0979 6901.5135 90.5921 -81133.3492 419.3872 0.0000 0.0000 24572.1406 -36765.6819 312.2660 -61337.8225 -36525.0666 310.1446 82.2729 143.3565 348068.0074 -4.2960 -2.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 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 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 19.2415 149.056 -276.031 149.056 320.767 166.073 -276.031 166.073 -285.151 GPRESSURE: 78000 39.1977 -11.1288 -160.892 199.857 185.37 60.7165 -180.189 -25.238 -134.971 PRESSAVG: 78000 49.6261 -13.2579 -22.8551 -13.2579 -24.348 27.5426 -22.8551 27.5426 -0.391863 GPRESSAVG: 78000 49.0168 -14.5546 -22.142 -15.0326 -22.3046 26.6432 -21.6186 27.8164 -1.685 TIMING: 78000 CPU: 742.221, 0.00950836/step Wall: 742.221, 0.00950836/step, 0.0581067 hours remaining, 3810.847656 MB of memory in use. ENERGY: 78000 1856.1111 10545.1228 6877.5602 95.1973 -81223.2474 509.3504 0.0000 0.0000 24516.4986 -36823.4069 311.5589 -61339.9055 -36622.4542 311.4876 18.2859 29.8657 349130.6456 8.2954 8.3424 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 296.957 56.5643 93.6849 56.5643 -354.684 135.593 93.6849 135.593 -515.281 GPRESSURE: 78500 234.041 141.775 102.961 50.3423 -356.883 121.593 126.517 -24.9088 -416.688 PRESSAVG: 78500 -52.1978 -27.4419 -17.2948 -27.4419 -33.7454 72.0084 -17.2948 72.0084 6.02648 GPRESSAVG: 78500 -53.7043 -26.8794 -16.8239 -28.7295 -32.6422 73.9124 -17.7383 71.6654 5.15201 TIMING: 78500 CPU: 747.02, 0.00959747/step Wall: 747.02, 0.00959746/step, 0.0573182 hours remaining, 3810.847656 MB of memory in use. ENERGY: 78500 1906.6869 10520.4374 6895.4638 102.9524 -81246.6095 537.2621 0.0000 0.0000 24346.9521 -36936.8547 309.4042 -61283.8069 -36776.2811 311.0417 -191.0027 -179.8432 350034.7722 -26.6389 -27.0648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 764.902 LDB: ============== END OF LOAD BALANCING =============== 764.902 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 764.904 LDB: ============= START OF LOAD BALANCING ============== 765.284 LDB: Largest compute 842 load 0.040373 is 12.2% of average load 0.331296 LDB: Average compute 0.011259 is 3.4% of average load 0.331296 LDB: TIME 765.287 LOAD: AVG 0.331296 MAX 0.359826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.85 MB LDB: TIME 765.289 LOAD: AVG 0.331296 MAX 0.359826 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3810.85 MB LDB: TIME 765.294 LOAD: AVG 0.331296 MAX 0.349367 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3810.85 MB LDB: ============== END OF LOAD BALANCING =============== 765.297 LDB: =============== DONE WITH MIGRATION ================ 765.299 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 84.3901 73.2376 -381.89 73.2376 28.2544 319.73 -381.89 319.73 -187.778 GPRESSURE: 79000 190.332 -25.1742 -437.127 151.03 -92.289 166.743 -63.0986 325.626 -167.364 PRESSAVG: 79000 -21.7782 4.05388 -5.43012 4.05388 -81.9838 -0.180598 -5.43012 -0.180598 -28.5456 GPRESSAVG: 79000 -22.1847 3.80043 -5.11879 4.44931 -81.1731 -0.628069 -5.67045 0.99544 -27.2043 TIMING: 79000 CPU: 751.764, 0.0094883/step Wall: 751.764, 0.0094883/step, 0.0553484 hours remaining, 3810.847656 MB of memory in use. ENERGY: 79000 1866.7920 10536.6740 6889.8710 100.1016 -81254.2690 549.2598 0.0000 0.0000 24303.4480 -37008.1226 308.8514 -61311.5706 -36834.7865 311.0420 -25.0444 -23.1070 350469.8836 -44.1026 -43.5207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 142.274 311.431 210.23 311.431 57.9212 176.407 210.23 176.407 -715.693 GPRESSURE: 79500 162.309 232.769 221.597 419.373 36.4589 160.65 316.933 90.1017 -658.728 PRESSAVG: 79500 -58.7098 -47.653 40.9711 -47.653 -0.0816102 75.845 40.9711 75.845 6.35694 GPRESSAVG: 79500 -58.1309 -47.9031 40.5829 -46.8526 -2.12106 75.6245 43.26 78.1331 7.06255 TIMING: 79500 CPU: 756.47, 0.00941213/step Wall: 756.47, 0.00941213/step, 0.0535969 hours remaining, 3810.847656 MB of memory in use. ENERGY: 79500 1870.2862 10458.3589 6817.0381 96.8252 -81415.0965 486.9444 0.0000 0.0000 24355.0071 -37330.6366 309.5066 -61685.6436 -37246.0897 310.0982 -171.8326 -153.3201 350020.7789 -17.4782 -17.7298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 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 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 -83.4979 44.8782 217.677 44.8782 205.16 55.0881 217.677 55.0881 -279.458 GPRESSURE: 80000 -34.269 12.0321 377.45 152.821 236.254 -91.1889 127.911 213.803 -258.448 PRESSAVG: 80000 -97.8802 -2.55368 37.8287 -2.55368 -51.0645 15.0753 37.8287 15.0753 10.5581 GPRESSAVG: 80000 -98.5615 -4.75403 36.7123 -3.79508 -51.8946 14.4475 38.8173 15.0863 10.3844 TIMING: 80000 CPU: 761.191, 0.00944165/step Wall: 761.191, 0.00944165/step, 0.0524536 hours remaining, 3810.847656 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 1891.4627 10329.4757 6810.1165 83.0849 -81459.2467 579.6034 0.0000 0.0000 24399.3460 -37366.1574 310.0701 -61765.5034 -37192.2229 308.8688 -52.5986 -18.8211 351198.9851 -46.1289 -46.6906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 780.026 LDB: ============== END OF LOAD BALANCING =============== 780.026 LDB: =============== DONE WITH MIGRATION ================ 780.027 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 780.409 LDB: Largest compute 3308 load 0.040502 is 12.3% of average load 0.330603 LDB: Average compute 0.011246 is 3.4% of average load 0.330603 LDB: TIME 780.412 LOAD: AVG 0.330603 MAX 0.361291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.85 MB LDB: TIME 780.414 LOAD: AVG 0.330603 MAX 0.361291 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3810.85 MB LDB: TIME 780.419 LOAD: AVG 0.330603 MAX 0.348007 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3810.85 MB LDB: ============== END OF LOAD BALANCING =============== 780.421 LDB: =============== DONE WITH MIGRATION ================ 780.423 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 50.0768 26.7491 184.888 26.7491 322.272 144.85 184.888 144.85 314.425 GPRESSURE: 80500 -2.46138 -57.0911 115.499 -32.5102 358.849 114.012 94.3259 -25.4831 383.625 PRESSAVG: 80500 -150.643 6.41464 20.5381 6.41464 -119.142 -26.5599 20.5381 -26.5599 10.6054 GPRESSAVG: 80500 -150.385 6.28317 21.1909 6.15223 -117.683 -27.2049 21.9492 -28.458 8.20861 TIMING: 80500 CPU: 765.931, 0.00948011/step Wall: 765.931, 0.00948011/step, 0.0513506 hours remaining, 3810.847656 MB of memory in use. ENERGY: 80500 1859.4233 10440.3734 6824.0764 93.5892 -81225.9820 382.6994 0.0000 0.0000 24343.1028 -37282.7175 309.3553 -61625.8203 -37149.3264 309.8154 228.9246 246.6710 350073.1339 -86.3932 -86.6201 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 22.3731 115.31 346.241 115.31 -216.712 286.519 346.241 286.519 -290.95 GPRESSURE: 81000 78.3729 240.842 251.032 -124.475 -117.616 204.437 367.961 239.037 -364.654 PRESSAVG: 81000 -20.8703 26.033 12.2793 26.033 -46.0276 -26.36 12.2793 -26.36 11.5981 GPRESSAVG: 81000 -19.7855 27.6525 12.6005 29.0415 -45.636 -27.9458 10.0979 -28.4292 10.4344 TIMING: 81000 CPU: 770.687, 0.009512/step Wall: 770.687, 0.009512/step, 0.0502022 hours remaining, 3810.847656 MB of memory in use. ENERGY: 81000 1918.0692 10380.1514 6849.8924 87.1038 -81496.2312 546.0821 0.0000 0.0000 24544.2871 -37170.6453 311.9120 -61714.9324 -37010.9646 310.2906 -161.7632 -134.6324 349754.9825 -18.4333 -18.3290 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 214.94 -323.586 -58.8072 -323.586 -184.259 377.897 -58.8072 377.897 -99.3265 GPRESSURE: 81500 264.072 -112.445 21.4995 -165.712 -136.385 337.145 -142.965 328.811 -159.707 PRESSAVG: 81500 4.21205 -14.7067 -26.9455 -14.7067 -9.04772 26.4815 -26.9455 26.4815 11.5315 GPRESSAVG: 81500 3.57714 -14.5578 -28.2175 -12.7987 -8.51689 26.7125 -26.4164 27.2094 11.1289 TIMING: 81500 CPU: 775.418, 0.00946182/step Wall: 775.418, 0.00946182/step, 0.0486233 hours remaining, 3810.847656 MB of memory in use. ENERGY: 81500 1898.8476 10487.2522 6877.3447 95.0867 -81416.7654 580.3004 0.0000 0.0000 24437.5699 -37040.3639 310.5558 -61477.9338 -36891.1021 310.9199 -22.8816 -10.6732 349219.4558 2.2320 2.0631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 795.195 LDB: ============== END OF LOAD BALANCING =============== 795.195 LDB: =============== DONE WITH MIGRATION ================ 795.197 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 795.574 LDB: Largest compute 776 load 0.041378 is 12.5% of average load 0.331819 LDB: Average compute 0.011299 is 3.4% of average load 0.331819 LDB: TIME 795.577 LOAD: AVG 0.331819 MAX 0.360541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.85 MB LDB: TIME 795.579 LOAD: AVG 0.331819 MAX 0.360541 PROXIES: TOTAL 1097 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3810.85 MB LDB: TIME 795.582 LOAD: AVG 0.331819 MAX 0.349915 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3810.85 MB LDB: ============== END OF LOAD BALANCING =============== 795.585 LDB: =============== DONE WITH MIGRATION ================ 795.587 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 -4.30313 -245.007 315.674 -245.007 306.847 -89.7537 315.674 -89.7537 29.0985 GPRESSURE: 82000 63.3942 -276.963 427.227 -178.328 223.727 -282.056 433.879 99.8362 59.3029 PRESSAVG: 82000 47.3423 62.582 15.1469 62.582 30.5401 29.3168 15.1469 29.3168 13.9632 GPRESSAVG: 82000 45.0735 63.1612 15.3303 61.9982 30.3392 28.4627 14.0697 31.8488 13.9216 TIMING: 82000 CPU: 780.159, 0.00948276/step Wall: 780.159, 0.00948276/step, 0.0474138 hours remaining, 3810.847656 MB of memory in use. ENERGY: 82000 1892.8953 10558.8955 6863.7165 89.8234 -81709.4353 567.0960 0.0000 0.0000 24330.8362 -37406.1724 309.1994 -61737.0086 -37224.6001 309.8933 110.5475 115.4746 347806.0286 30.6152 29.7781 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 -173.703 -46.1511 -164.465 -46.1511 244.987 -74.919 -164.465 -74.919 -50.9223 GPRESSURE: 82500 -36.077 -150.464 -18.4487 52.9807 279.758 -139.543 11.8835 -182.877 -54.9767 PRESSAVG: 82500 -64.3596 5.26939 -4.0203 5.26939 -99.6299 63.7834 -4.0203 63.7834 -6.16952 GPRESSAVG: 82500 -63.4494 5.94615 -3.89268 4.53392 -99.1671 65.616 -3.35897 62.0808 -7.82554 TIMING: 82500 CPU: 784.847, 0.00937551/step Wall: 784.847, 0.00937551/step, 0.0455754 hours remaining, 3810.847656 MB of memory in use. ENERGY: 82500 1882.5261 10401.0612 6817.9432 80.2291 -81442.2721 578.4032 0.0000 0.0000 24310.1424 -37371.9669 308.9365 -61682.1093 -37200.3384 309.4703 6.7870 62.9014 348806.9358 -56.7197 -56.8140 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 32.0327 18.4355 32.4389 18.4355 -441.773 67.4608 32.4389 67.4608 -66.1764 GPRESSURE: 83000 -48.6338 155.105 150.418 85.1268 -252.038 46.4334 76.4915 50.9568 -24.3857 PRESSAVG: 83000 -66.6165 15.7049 10.9611 15.7049 -111.838 20.4287 10.9611 20.4287 0.583497 GPRESSAVG: 83000 -66.3269 15.7884 11.9825 18.0725 -112.545 21.2844 9.93383 21.2176 0.400601 TIMING: 83000 CPU: 789.572, 0.00945049/step Wall: 789.572, 0.00945049/step, 0.0446273 hours remaining, 3810.847656 MB of memory in use. ENERGY: 83000 1876.9771 10617.9170 6852.3361 77.4762 -81041.6448 352.3260 0.0000 0.0000 24277.6813 -36986.9311 308.5239 -61264.6124 -36852.2278 310.1713 -158.6389 -108.3526 350484.8885 -59.2902 -59.4904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 810.273 LDB: ============== END OF LOAD BALANCING =============== 810.273 LDB: =============== DONE WITH MIGRATION ================ 810.274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 810.649 LDB: Largest compute 776 load 0.042970 is 13.0% of average load 0.330887 LDB: Average compute 0.011243 is 3.4% of average load 0.330887 LDB: TIME 810.653 LOAD: AVG 0.330887 MAX 0.356172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.85 MB LDB: TIME 810.654 LOAD: AVG 0.330887 MAX 0.356172 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3810.85 MB LDB: TIME 810.658 LOAD: AVG 0.330887 MAX 0.348647 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3810.85 MB LDB: ============== END OF LOAD BALANCING =============== 810.661 LDB: =============== DONE WITH MIGRATION ================ 810.662 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 -538.594 -555.074 102.345 -555.074 -271.744 67.2221 102.345 67.2221 -710.915 GPRESSURE: 83500 -579.054 -414.572 152.127 -451.948 -269.422 14.6382 64.3526 12.2203 -633.774 PRESSAVG: 83500 -115.509 35.6097 -24.1051 35.6097 -147.322 -3.66889 -24.1051 -3.66889 -9.81097 GPRESSAVG: 83500 -114.943 33.691 -23.9481 36.4276 -143.808 -5.27106 -26.2499 -1.89219 -9.12975 TIMING: 83500 CPU: 794.303, 0.00946295/step Wall: 794.303, 0.00946295/step, 0.0433718 hours remaining, 3810.847656 MB of memory in use. ENERGY: 83500 1894.9733 10461.9429 6875.1825 96.1652 -81121.4475 392.8517 0.0000 0.0000 24274.9008 -37125.4311 308.4886 -61400.3319 -37044.8745 312.0894 -507.0844 -494.0834 350321.7047 -90.8805 -89.2936 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 -370.762 10.2562 21.826 10.2562 -331.749 -88.7908 21.826 -88.7908 -390.528 GPRESSURE: 84000 -224.345 127.075 -87.0498 51.1535 -275.085 93.9237 28.3991 -199.909 -490.107 PRESSAVG: 84000 -68.2274 13.8302 44.643 13.8302 -138.229 9.93765 44.643 9.93765 -4.81868 GPRESSAVG: 84000 -68.6793 12.8815 44.2115 13.4248 -138.731 9.71698 43.4205 9.97032 -6.45759 TIMING: 84000 CPU: 799.025, 0.00944401/step Wall: 799.025, 0.00944401/step, 0.0419734 hours remaining, 3810.847656 MB of memory in use. ENERGY: 84000 1950.7224 10457.3949 6790.4901 84.8525 -81240.9232 528.0552 0.0000 0.0000 24539.7454 -36889.6626 311.8543 -61429.4081 -36663.9210 309.4595 -364.3463 -329.8457 349330.4161 -70.4249 -71.2894 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 -25.311 135.342 11.8729 135.342 78.8039 -65.9467 11.8729 -65.9467 -900.372 GPRESSURE: 84500 -61.2774 53.9761 -212.196 63.0356 33.2186 -82.3487 -159.857 -166.711 -724.305 PRESSAVG: 84500 -114.977 29.7665 -5.66336 29.7665 -103.07 9.58061 -5.66336 9.58061 -20.2385 GPRESSAVG: 84500 -114.704 29.0593 -4.19619 30.0781 -103.77 10.2606 -6.02772 7.56957 -20.8318 TIMING: 84500 CPU: 803.771, 0.00949171/step Wall: 803.771, 0.00949171/step, 0.0408671 hours remaining, 3816.847656 MB of memory in use. ENERGY: 84500 1929.1672 10550.4010 6804.1476 96.9557 -81145.5219 431.3075 0.0000 0.0000 24403.0993 -36930.4434 310.1178 -61333.5428 -36729.8737 310.3337 -282.2932 -250.7878 350387.8172 -79.4286 -79.7685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 825.426 LDB: ============== END OF LOAD BALANCING =============== 825.426 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 825.428 LDB: ============= START OF LOAD BALANCING ============== 825.81 LDB: Largest compute 111 load 0.043228 is 13.0% of average load 0.332695 LDB: Average compute 0.011317 is 3.4% of average load 0.332695 LDB: TIME 825.813 LOAD: AVG 0.332695 MAX 0.360543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.85 MB LDB: TIME 825.816 LOAD: AVG 0.332695 MAX 0.360543 PROXIES: TOTAL 1098 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: TIME 825.819 LOAD: AVG 0.332695 MAX 0.350781 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: ============== END OF LOAD BALANCING =============== 825.822 LDB: =============== DONE WITH MIGRATION ================ 825.824 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 -444.602 107.809 -142.931 107.809 -223.779 357.582 -142.931 357.582 -252.082 GPRESSURE: 85000 -314.574 243.202 -119.72 99.2298 -175.209 497.715 -175.777 465.664 -361.851 PRESSAVG: 85000 34.7558 19.6628 19.2998 19.6628 -10.2432 23.8607 19.2998 23.8607 12.0809 GPRESSAVG: 85000 35.0249 19.6662 17.2479 17.9961 -8.86832 24.9256 20.194 24.4052 12.1269 TIMING: 85000 CPU: 808.517, 0.00949235/step Wall: 808.517, 0.00949235/step, 0.0395515 hours remaining, 3816.847656 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 1945.6381 10432.4784 6854.7269 90.5505 -81703.0971 660.1771 0.0000 0.0000 24385.1669 -37334.3592 309.8899 -61719.5261 -37092.3685 310.3394 -306.8214 -283.8777 349363.4458 12.1978 12.7612 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 186.425 150.63 73.1957 150.63 -88.0576 -43.9315 73.1957 -43.9315 96.2642 GPRESSURE: 85500 285.299 82.6755 36.2804 219.727 -85.7994 144.378 1.42662 29.1199 129.754 PRESSAVG: 85500 -0.554266 5.26617 -16.7004 5.26617 -119.059 62.193 -16.7004 62.193 -13.1952 GPRESSAVG: 85500 -0.701582 6.14688 -17.5426 6.01312 -117.143 63.1941 -15.927 60.7999 -14.0135 TIMING: 85500 CPU: 813.218, 0.00940048/step Wall: 813.218, 0.00940048/step, 0.0378631 hours remaining, 3816.847656 MB of memory in use. ENERGY: 85500 1908.6345 10471.6314 6777.3217 89.6425 -81631.2449 603.9386 0.0000 0.0000 24206.0663 -37574.0100 307.6138 -61780.0763 -37347.4247 308.3432 64.8773 109.7515 350018.3949 -44.2694 -43.9528 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 -102.003 -132.119 -20.3994 -132.119 -327.009 -167.814 -20.3994 -167.814 276.661 GPRESSURE: 86000 -104.668 -56.542 -11.4812 -47.0513 -316.578 -143.641 49.2827 -219.831 306.364 PRESSAVG: 86000 -93.9886 -27.3486 -13.9303 -27.3486 -121.305 25.8261 -13.9303 25.8261 20.1389 GPRESSAVG: 86000 -92.6709 -25.2837 -13.1523 -27.7699 -122.328 26.8732 -13.9293 22.5772 20.8372 TIMING: 86000 CPU: 818.094, 0.00975271/step Wall: 818.094, 0.00975271/step, 0.0379272 hours remaining, 3816.847656 MB of memory in use. ENERGY: 86000 1878.7705 10521.8420 6814.2439 83.2590 -81517.3916 588.3426 0.0000 0.0000 24198.8339 -37432.0998 307.5219 -61630.9337 -37304.1383 308.9425 -50.7838 -38.2939 348649.8671 -65.0515 -64.7205 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 -202.316 93.5078 -45.8866 93.5078 -402.822 180.681 -45.8866 180.681 296.4 GPRESSURE: 86500 -116.598 68.9201 -70.3897 285.474 -433.238 250.569 -61.8297 38.3254 316.621 PRESSAVG: 86500 -21.5984 -0.524079 77.061 -0.524079 -59.4703 34.667 77.061 34.667 2.63689 GPRESSAVG: 86500 -21.7453 -0.633684 74.4507 -0.0716231 -58.4533 34.3138 77.9255 35.4246 1.98293 TIMING: 86500 CPU: 822.833, 0.00947831/step Wall: 822.833, 0.00947831/step, 0.0355437 hours remaining, 3816.847656 MB of memory in use. ENERGY: 86500 1956.5962 10389.9556 6842.8710 85.2265 -81267.7603 504.7725 0.0000 0.0000 24372.0235 -37116.3150 309.7228 -61488.3385 -36926.4357 309.7880 -102.9125 -77.7380 349736.9385 -26.1439 -26.0719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 840.753 LDB: ============== END OF LOAD BALANCING =============== 840.753 LDB: =============== DONE WITH MIGRATION ================ 840.754 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 841.133 LDB: Largest compute 776 load 0.041281 is 12.4% of average load 0.332079 LDB: Average compute 0.011285 is 3.4% of average load 0.332079 LDB: TIME 841.135 LOAD: AVG 0.332079 MAX 0.35947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.85 MB LDB: TIME 841.138 LOAD: AVG 0.332079 MAX 0.35947 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: TIME 841.141 LOAD: AVG 0.332079 MAX 0.350138 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: ============== END OF LOAD BALANCING =============== 841.144 LDB: =============== DONE WITH MIGRATION ================ 841.146 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 261.116 -135.457 312.807 -135.457 263.447 -81.6732 312.807 -81.6732 274.976 GPRESSURE: 87000 233.784 -196.395 217.767 9.37588 196.506 -59.3025 169.493 -75.2018 358.9 PRESSAVG: 87000 -22.833 25.8954 -22.54 25.8954 -117.126 -9.30715 -22.54 -9.30715 -9.47223 GPRESSAVG: 87000 -23.5283 24.3701 -24.1467 25.3174 -116.014 -9.84594 -22.1167 -9.27465 -7.75846 TIMING: 87000 CPU: 827.575, 0.00948388/step Wall: 827.575, 0.00948388/step, 0.0342473 hours remaining, 3816.847656 MB of memory in use. ENERGY: 87000 1924.5432 10421.3811 6866.0805 92.5455 -81221.9583 308.6371 0.0000 0.0000 24507.6214 -37101.1496 311.4460 -61608.7710 -36912.1679 310.7616 266.5131 263.0632 348083.2750 -49.8103 -49.1004 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 -144.196 111.227 -324.569 111.227 -589.063 66.4918 -324.569 66.4918 -861.966 GPRESSURE: 87500 -326.898 90.2186 -415.446 55.2638 -478.91 113.529 -257.129 189.42 -719.74 PRESSAVG: 87500 -106.925 26.3274 -37.8481 26.3274 -141.104 71.4628 -37.8481 71.4628 0.704814 GPRESSAVG: 87500 -106.122 24.5662 -39.9521 27.7091 -140.132 72.1701 -37.8203 70.2874 -0.831613 TIMING: 87500 CPU: 832.253, 0.00935619/step Wall: 832.253, 0.00935619/step, 0.0324868 hours remaining, 3816.847656 MB of memory in use. ENERGY: 87500 1924.7128 10528.7794 6834.8334 89.5877 -81253.0268 366.0460 0.0000 0.0000 24469.2724 -37039.7951 310.9587 -61509.0675 -36753.3422 310.4142 -531.7416 -508.5159 349846.8765 -82.4411 -82.3617 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 -296.707 10.7594 126.878 10.7594 14.3293 146.026 126.878 146.026 82.524 GPRESSURE: 88000 -274.442 14.4371 66.9066 124.061 81.2998 130.698 99.955 188.484 60.1324 PRESSAVG: 88000 -61.4999 -35.8973 38.658 -35.8973 -180.333 41.272 38.658 41.272 -2.77689 GPRESSAVG: 88000 -62.4786 -34.4868 38.1413 -35.5239 -180.476 41.8319 35.3943 43.1854 -3.02883 TIMING: 88000 CPU: 836.937, 0.0093667/step Wall: 836.937, 0.0093667/step, 0.0312223 hours remaining, 3816.847656 MB of memory in use. ENERGY: 88000 1883.2124 10415.3538 6834.8402 102.1875 -81263.1363 526.8842 0.0000 0.0000 24394.5277 -37106.1303 310.0088 -61500.6581 -37032.8051 310.1721 -66.6180 -44.3365 350275.0571 -81.5366 -81.9945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 855.751 LDB: ============== END OF LOAD BALANCING =============== 855.751 LDB: =============== DONE WITH MIGRATION ================ 855.753 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 856.126 LDB: Largest compute 776 load 0.042123 is 12.7% of average load 0.330824 LDB: Average compute 0.011259 is 3.4% of average load 0.330824 LDB: TIME 856.129 LOAD: AVG 0.330824 MAX 0.364198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.85 MB LDB: TIME 856.131 LOAD: AVG 0.330824 MAX 0.364198 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: TIME 856.134 LOAD: AVG 0.330824 MAX 0.348594 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: ============== END OF LOAD BALANCING =============== 856.136 LDB: =============== DONE WITH MIGRATION ================ 856.138 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 -190.478 -228.735 26.7696 -228.735 243.091 -367.375 26.7696 -367.375 63.7629 GPRESSURE: 88500 -57.6266 -135.397 18.3115 -197.72 217.48 -322.581 122.35 -350.133 139.244 PRESSAVG: 88500 -86.4665 2.15146 5.49579 2.15146 -62.4373 16.1916 5.49579 16.1916 1.60238 GPRESSAVG: 88500 -86.1669 1.68727 6.07391 0.875946 -63.9054 16.4372 6.03733 14.0041 0.171754 TIMING: 88500 CPU: 841.638, 0.009402/step Wall: 841.638, 0.009402/step, 0.0300342 hours remaining, 3816.847656 MB of memory in use. ENERGY: 88500 1903.6944 10455.3429 6816.3942 98.9404 -81345.8055 705.5123 0.0000 0.0000 24398.8921 -36967.0292 310.0643 -61365.9213 -36818.1944 310.4784 38.7917 99.6989 350269.5967 -49.1005 -49.9669 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 -276.559 -4.30201 -254.933 -4.30201 52.3505 -187.649 -254.933 -187.649 350.906 GPRESSURE: 89000 -178.038 -140.537 -397.358 64.2196 54.3284 -441.38 -208.414 -101.133 351.201 PRESSAVG: 89000 -68.7537 -17.7867 31.6336 -17.7867 -6.89666 5.29794 31.6336 5.29794 4.12657 GPRESSAVG: 89000 -68.9323 -17.0082 31.2016 -15.5294 -6.38044 6.13352 31.5829 5.68813 3.12281 TIMING: 89000 CPU: 846.326, 0.00937616/step Wall: 846.326, 0.00937616/step, 0.0286494 hours remaining, 3816.847656 MB of memory in use. ENERGY: 89000 1916.7337 10456.4134 6869.7236 102.0068 -81449.2668 537.4788 0.0000 0.0000 24510.2725 -37056.6379 311.4797 -61566.9104 -36865.3484 311.1077 42.2322 75.8304 348402.7129 -23.8413 -24.0633 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 -146.262 208.733 -322.869 208.733 -60.3095 -236.072 -322.869 -236.072 -207.218 GPRESSURE: 89500 -45.3335 134.751 -343.995 102.173 -177.607 -314.382 -128.988 -323.437 -137.727 PRESSAVG: 89500 -25.9277 -27.7744 29.3544 -27.7744 -0.841589 56.2558 29.3544 56.2558 -12.9457 GPRESSAVG: 89500 -26.5176 -25.76 29.3073 -27.9873 -1.21498 56.3066 28.1092 57.3348 -12.7392 TIMING: 89500 CPU: 851.063, 0.00947395/step Wall: 851.063, 0.00947395/step, 0.0276324 hours remaining, 3816.847656 MB of memory in use. ENERGY: 89500 1960.7303 10555.2204 6810.1902 91.4164 -81501.1158 568.2121 0.0000 0.0000 24263.4022 -37251.9442 308.3425 -61515.3464 -37001.8529 310.4769 -137.9300 -120.2223 349350.3027 -13.2384 -13.4906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 870.818 LDB: ============== END OF LOAD BALANCING =============== 870.818 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 870.82 LDB: ============= START OF LOAD BALANCING ============== 871.197 LDB: Largest compute 3375 load 0.040306 is 12.2% of average load 0.331703 LDB: Average compute 0.011273 is 3.4% of average load 0.331703 LDB: TIME 871.2 LOAD: AVG 0.331703 MAX 0.368089 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.85 MB LDB: TIME 871.202 LOAD: AVG 0.331703 MAX 0.368089 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: TIME 871.206 LOAD: AVG 0.331703 MAX 0.349717 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: ============== END OF LOAD BALANCING =============== 871.208 LDB: =============== DONE WITH MIGRATION ================ 871.21 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 -103.705 81.202 -158.876 81.202 -130.88 17.8017 -158.876 17.8017 -22.9558 GPRESSURE: 90000 -38.577 85.1907 -44.117 76.7802 -229.07 -26.5435 -99.9003 -59.5078 95.0569 PRESSAVG: 90000 -13.6363 -8.27487 -10.7807 -8.27487 21.8466 -20.3918 -10.7807 -20.3918 3.92743 GPRESSAVG: 90000 -14.5361 -7.01558 -9.76443 -9.4273 22.063 -21.2056 -10.9667 -18.5727 2.55596 TIMING: 90000 CPU: 855.77, 0.00941408/step Wall: 855.77, 0.00941408/step, 0.0261502 hours remaining, 3816.847656 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 1882.2410 10510.5963 6854.0103 101.2274 -81328.6733 544.6123 0.0000 0.0000 24181.7972 -37254.1888 307.3054 -61435.9860 -37096.4625 309.6821 -85.8467 -57.5299 349279.3895 4.0459 3.3610 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 -135.102 520.175 -271.847 520.175 439.614 519.614 -271.847 519.614 179.839 GPRESSURE: 90500 -246.146 463.762 -185.39 435.194 535.562 352.727 -58.2661 486.838 206.562 PRESSAVG: 90500 -30.168 12.4164 -6.125 12.4164 8.78814 45.739 -6.125 45.739 5.26745 GPRESSAVG: 90500 -32.0444 13.3249 -7.22197 13.1971 8.34272 48.3341 -5.87236 44.1125 6.43818 TIMING: 90500 CPU: 860.455, 0.00937138/step Wall: 860.455, 0.00937138/step, 0.02473 hours remaining, 3816.847656 MB of memory in use. ENERGY: 90500 1881.2936 10494.7731 6870.2513 94.9159 -81680.1272 787.5441 0.0000 0.0000 24389.3621 -37161.9871 309.9432 -61551.3492 -36959.2757 309.6858 161.4503 165.3261 348692.6565 -5.3708 -5.7545 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 -367.318 -126.498 156.055 -126.498 -374.584 40.7711 156.055 40.7711 -61.107 GPRESSURE: 91000 -299.983 23.9148 37.5181 -99.8249 -259.782 34.7987 93.1131 12.5309 -198.869 PRESSAVG: 91000 -29.4269 -43.8989 -10.3772 -43.8989 32.2249 46.5994 -10.3772 46.5994 4.76035 GPRESSAVG: 91000 -27.3868 -43.148 -10.6652 -44.034 31.1426 47.5876 -9.93252 45.1417 4.75224 TIMING: 91000 CPU: 865.184, 0.0094577/step Wall: 865.184, 0.0094577/step, 0.0236442 hours remaining, 3816.847656 MB of memory in use. ENERGY: 91000 1886.5744 10326.7321 6865.8332 92.2473 -81219.8474 453.0291 0.0000 0.0000 24507.7159 -37087.7155 311.4472 -61595.4314 -36789.7670 309.5823 -267.6697 -252.8780 348592.3040 2.5195 2.8360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 885.87 LDB: ============== END OF LOAD BALANCING =============== 885.87 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 885.872 LDB: ============= START OF LOAD BALANCING ============== 886.246 LDB: Largest compute 1392 load 0.039722 is 12.0% of average load 0.331605 LDB: Average compute 0.011292 is 3.4% of average load 0.331605 LDB: TIME 886.249 LOAD: AVG 0.331605 MAX 0.359627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.85 MB LDB: TIME 886.251 LOAD: AVG 0.331605 MAX 0.359627 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: TIME 886.255 LOAD: AVG 0.331605 MAX 0.349629 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: ============== END OF LOAD BALANCING =============== 886.257 LDB: =============== DONE WITH MIGRATION ================ 886.259 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 -105.539 -17.2424 -9.44716 -17.2424 -337.175 265.026 -9.44716 265.026 820.443 GPRESSURE: 91500 72.5297 -55.5135 -103.961 -37.1048 -324.92 174.605 169.105 395.671 720.388 PRESSAVG: 91500 91.5041 4.46861 10.0108 4.46861 68.1238 76.9988 10.0108 76.9988 0.0161667 GPRESSAVG: 91500 91.7095 5.22438 10.6478 4.65211 69.9242 78.2276 10.904 78.0271 -1.29443 TIMING: 91500 CPU: 869.881, 0.00939338/step Wall: 869.881, 0.00939338/step, 0.0221788 hours remaining, 3816.847656 MB of memory in use. ENERGY: 91500 1934.6425 10470.5579 6804.6657 98.4445 -80864.4974 406.8077 0.0000 0.0000 24414.1479 -36735.2311 310.2582 -61149.3790 -36540.5769 311.1725 125.9096 155.9994 350175.0694 53.2147 53.4464 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 -150.064 203.115 303.927 203.115 -180.02 82.1662 303.927 82.1662 233.634 GPRESSURE: 92000 -118.024 -20.1882 203.473 218.735 -124.966 104.694 393.345 149.146 253.926 PRESSAVG: 92000 -39.5509 -28.1382 19.7362 -28.1382 -89.6007 41.6228 19.7362 41.6228 5.14077 GPRESSAVG: 92000 -39.5288 -29.0108 19.9302 -26.3638 -88.0132 42.2752 21.6709 40.53 5.7974 TIMING: 92000 CPU: 874.583, 0.00940354/step Wall: 874.583, 0.00940354/step, 0.0208968 hours remaining, 3816.847656 MB of memory in use. ENERGY: 92000 1887.2267 10308.9501 6817.8581 91.7881 -81135.8343 544.6622 0.0000 0.0000 24388.7566 -37096.5925 309.9355 -61485.3491 -36848.0976 310.5721 -32.1502 3.6454 350460.3239 -41.3369 -40.5815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -242.494 -138.661 -93.3034 -138.661 158.307 -123.123 -93.3034 -123.123 -136.069 GPRESSURE: 92500 -143.593 -14.3859 -58.5478 -112.172 110.789 -15.0093 -10.4459 -78.2212 -89.4168 PRESSAVG: 92500 -27.1589 -31.9994 -18.8253 -31.9994 -30.2391 -0.021142 -18.8253 -0.021142 4.85474 GPRESSAVG: 92500 -26.0085 -29.6648 -20.2522 -31.3374 -31.5195 -0.946101 -19.1124 1.56881 3.98766 TIMING: 92500 CPU: 879.315, 0.00946387/step Wall: 879.315, 0.00946387/step, 0.0197164 hours remaining, 3816.847656 MB of memory in use. ENERGY: 92500 1928.9909 10436.8924 6862.3355 92.1009 -81225.7562 561.4033 0.0000 0.0000 24493.4580 -36850.5753 311.2661 -61344.0332 -36670.4967 310.2447 -73.4187 -40.7402 348704.2639 -17.5144 -17.8468 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 ============== 900.988 LDB: ============== END OF LOAD BALANCING =============== 900.988 LDB: =============== DONE WITH MIGRATION ================ 900.989 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 901.367 LDB: Largest compute 111 load 0.043262 is 13.1% of average load 0.331086 LDB: Average compute 0.011272 is 3.4% of average load 0.331086 LDB: TIME 901.37 LOAD: AVG 0.331086 MAX 0.359626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.85 MB LDB: TIME 901.372 LOAD: AVG 0.331086 MAX 0.359626 PROXIES: TOTAL 1096 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: TIME 901.375 LOAD: AVG 0.331086 MAX 0.349101 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3816.85 MB LDB: ============== END OF LOAD BALANCING =============== 901.378 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 901.38 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 381.645 267.808 57.3699 267.808 483.255 -201.285 57.3699 -201.285 499.629 GPRESSURE: 93000 472.327 296.93 97.3518 236.701 491.299 -236.633 189.834 -179.786 569.281 PRESSAVG: 93000 6.23627 -3.56285 -19.1824 -3.56285 -59.5124 39.8118 -19.1824 39.8118 2.70534 GPRESSAVG: 93000 6.68942 -2.56536 -20.0628 -5.08069 -60.2781 36.2635 -19.5825 40.1182 1.22211 TIMING: 93000 CPU: 884.08, 0.00953085/step Wall: 884.08, 0.00953085/step, 0.0185322 hours remaining, 3816.847656 MB of memory in use. ENERGY: 93000 1845.5895 10443.0431 6799.4071 84.1226 -81037.2704 551.2346 0.0000 0.0000 24521.2988 -36792.5747 311.6199 -61313.8735 -36428.5828 311.3656 454.8431 510.9693 349224.3629 -16.8569 -17.4555 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 509.075 -404.372 -288.243 -404.372 392.454 -278.734 -288.243 -278.734 779.405 GPRESSURE: 93500 551.805 -385.43 -175.106 -297.762 395.985 -252.423 -287.105 -376.059 777.699 PRESSAVG: 93500 38.4624 24.9183 -19.2485 24.9183 47.885 34.9921 -19.2485 34.9921 -7.77506 GPRESSAVG: 93500 38.4589 25.9354 -17.9501 23.5831 48.2939 33.2384 -20.7678 37.7247 -8.37598 TIMING: 93500 CPU: 888.863, 0.00956515/step Wall: 888.863, 0.00956515/step, 0.0172704 hours remaining, 3816.847656 MB of memory in use. ENERGY: 93500 1899.5516 10465.2442 6850.1551 90.4399 -81524.5445 635.8432 0.0000 0.0000 24283.7661 -37299.5443 308.6013 -61583.3104 -37274.9652 310.3325 560.3114 575.1630 348053.7199 26.1908 26.1256 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 37.8033 127.629 -205.005 127.629 -428.292 418.731 -205.005 418.731 -531.472 GPRESSURE: 94000 -81.1362 79.3535 -297.633 141.72 -322.006 399.312 -248.817 266.979 -518.953 PRESSAVG: 94000 -7.13372 10.6803 -14.6313 10.6803 -24.9813 41.1125 -14.6313 41.1125 -4.49699 GPRESSAVG: 94000 -9.13863 10.6146 -13.5402 10.0831 -25.8554 42.611 -17.3705 42.6964 -4.19882 TIMING: 94000 CPU: 893.607, 0.00948927/step Wall: 893.607, 0.00948927/step, 0.0158155 hours remaining, 3822.847656 MB of memory in use. ENERGY: 94000 1826.5771 10544.8932 6855.2722 91.4465 -81217.8778 437.9882 0.0000 0.0000 24338.9387 -37122.7620 309.3024 -61461.7007 -36916.5862 309.0098 -307.3202 -307.3650 350051.3429 -12.2040 -13.0643 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 -339.485 -246.406 -287.891 -246.406 -76.362 -199.513 -287.891 -199.513 -866.759 GPRESSURE: 94500 -320.326 -313.007 -312.758 -164.705 -31.9374 -274.656 -219.557 -138.12 -821.378 PRESSAVG: 94500 -56.712 52.4381 -43.354 52.4381 35.4844 -1.98794 -43.354 -1.98794 8.65421 GPRESSAVG: 94500 -58.4036 53.4769 -42.6619 52.4145 34.7638 -1.54932 -44.8356 -3.5629 8.8123 TIMING: 94500 CPU: 898.345, 0.00947624/step Wall: 898.345, 0.00947624/step, 0.0144776 hours remaining, 3822.847656 MB of memory in use. ENERGY: 94500 1924.0590 10368.2186 6827.3880 94.7614 -81361.2739 530.3522 0.0000 0.0000 24290.9998 -37325.4949 308.6932 -61616.4947 -37215.7980 310.0421 -427.5353 -391.2137 349480.1597 -4.1911 -4.9425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 916.232 LDB: ============== END OF LOAD BALANCING =============== 916.232 LDB: =============== DONE WITH MIGRATION ================ 916.233 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 916.613 LDB: Largest compute 166 load 0.040877 is 12.4% of average load 0.330589 LDB: Average compute 0.011257 is 3.4% of average load 0.330589 LDB: TIME 916.615 LOAD: AVG 0.330589 MAX 0.363565 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.85 MB LDB: TIME 916.618 LOAD: AVG 0.330589 MAX 0.363565 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3822.85 MB LDB: TIME 916.62 LOAD: AVG 0.330589 MAX 0.34813 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3822.85 MB LDB: ============== END OF LOAD BALANCING =============== 916.623 LDB: =============== DONE WITH MIGRATION ================ 916.625 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 115.06 154.102 256.97 154.102 38.9092 157.631 256.97 157.631 -516.74 GPRESSURE: 95000 84.4658 141.686 257.867 347.263 98.3114 158.412 355.447 190.593 -460.646 PRESSAVG: 95000 -87.1489 65.229 16.74 65.229 7.77611 29.6031 16.74 29.6031 11.9428 GPRESSAVG: 95000 -86.1602 65.5262 16.4867 63.2678 5.22845 29.7576 15.3848 29.1298 11.0776 TIMING: 95000 CPU: 903.069, 0.00944692/step Wall: 903.069, 0.00944692/step, 0.0131207 hours remaining, 3822.847656 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 1867.0168 10479.3208 6851.6602 90.1810 -81393.4878 528.8412 0.0000 0.0000 24410.7283 -37165.7394 310.2147 -61576.4677 -37016.1301 310.1775 -120.9236 -92.6231 350136.4027 -22.4767 -23.2847 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 -46.6072 45.2833 329.498 45.2833 137.249 132.663 329.498 132.663 -164.017 GPRESSURE: 95500 -127.896 2.16283 294.573 -47.2183 157.165 234.6 168.053 179.055 -83.486 PRESSAVG: 95500 -62.7081 41.2152 -0.76042 41.2152 38.5434 44.868 -0.76042 44.868 0.0234122 GPRESSAVG: 95500 -63.7704 40.5284 -2.05105 39.6111 37.5153 43.0623 -0.972729 46.253 1.40969 TIMING: 95500 CPU: 907.747, 0.00935579/step Wall: 907.747, 0.00935579/step, 0.0116947 hours remaining, 3822.847656 MB of memory in use. ENERGY: 95500 1909.7550 10572.2338 6836.3960 98.6474 -81431.9929 457.8257 0.0000 0.0000 24175.2437 -37381.8913 307.2221 -61557.1350 -37344.1469 311.0391 -24.4584 -18.0722 349741.3895 -8.0471 -8.2818 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 -263.251 -108.867 249.324 -108.867 86.2872 70.0805 249.324 70.0805 -504.658 GPRESSURE: 96000 -205.236 -69.5766 360.218 -206.207 119.494 68.4907 165.172 60.7703 -470.372 PRESSAVG: 96000 -74.071 9.92151 3.44215 9.92151 -17.2956 71.2093 3.44215 71.2093 -4.65455 GPRESSAVG: 96000 -76.6536 8.1742 4.29109 10.8996 -16.1426 68.8244 3.89125 73.5346 -2.98293 TIMING: 96000 CPU: 912.414, 0.0093337/step Wall: 912.414, 0.0093337/step, 0.0103708 hours remaining, 3822.847656 MB of memory in use. ENERGY: 96000 1939.8885 10381.1145 6841.4908 83.9236 -81491.7637 448.2410 0.0000 0.0000 24808.3664 -36988.7389 315.2679 -61797.1053 -36568.9705 309.0495 -227.2073 -185.3714 349746.7991 -32.0070 -31.9264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 931.219 LDB: ============== END OF LOAD BALANCING =============== 931.22 LDB: =============== DONE WITH MIGRATION ================ 931.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 931.592 LDB: Largest compute 3375 load 0.038513 is 11.6% of average load 0.330965 LDB: Average compute 0.011242 is 3.4% of average load 0.330965 LDB: TIME 931.594 LOAD: AVG 0.330965 MAX 0.357488 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.85 MB LDB: TIME 931.597 LOAD: AVG 0.330965 MAX 0.357488 PROXIES: TOTAL 1095 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3822.85 MB LDB: TIME 931.6 LOAD: AVG 0.330965 MAX 0.348958 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3822.85 MB LDB: ============== END OF LOAD BALANCING =============== 931.602 LDB: =============== DONE WITH MIGRATION ================ 931.605 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 278.526 22.5381 286.058 22.5381 -95.6119 150.368 286.058 150.368 515.316 GPRESSURE: 96500 181.889 157.669 227.949 114.048 115.036 -18.3137 417.128 386.761 449.774 PRESSAVG: 96500 -64.9233 -24.2896 37.5376 -24.2896 -18.5264 29.5076 37.5376 29.5076 -6.80813 GPRESSAVG: 96500 -65.6067 -23.2333 37.6671 -23.463 -17.0711 28.5479 38.2052 30.1635 -5.73486 TIMING: 96500 CPU: 917.071, 0.00931522/step Wall: 917.071, 0.00931522/step, 0.00905647 hours remaining, 3822.847656 MB of memory in use. ENERGY: 96500 1903.9090 10550.6649 6772.6653 98.8395 -81513.4785 655.0301 0.0000 0.0000 24327.3682 -37205.0015 309.1554 -61532.3696 -37121.7016 310.6586 232.7434 248.8995 349597.2016 -30.0859 -29.4709 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 -144.024 -164.613 611.379 -164.613 143.924 -108.01 611.379 -108.01 432.816 GPRESSURE: 97000 -70.6194 -287.572 556.145 -211.902 225.709 1.81839 501.272 -235.517 326.77 PRESSAVG: 97000 -112.276 -13.5996 -15.803 -13.5996 -52.2935 43.4143 -15.803 43.4143 -8.61555 GPRESSAVG: 97000 -112.438 -12.5551 -14.1248 -15.5022 -52.16 42.601 -13.7079 43.251 -8.17399 TIMING: 97000 CPU: 921.754, 0.0093651/step Wall: 921.754, 0.0093651/step, 0.00780425 hours remaining, 3822.847656 MB of memory in use. ENERGY: 97000 1921.7537 10659.3731 6828.8677 83.3281 -81038.7373 385.6590 0.0000 0.0000 24494.6600 -36665.0959 311.2813 -61159.7559 -36344.6707 310.1012 144.2389 160.6199 348868.3683 -57.7285 -57.5906 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 -338.284 -78.521 26.9498 -78.521 -255.185 20.9766 26.9498 20.9766 -674.366 GPRESSURE: 97500 -232.287 -39.729 59.8159 19.9144 -374.558 91.2431 -77.9829 185.135 -549.524 PRESSAVG: 97500 39.5966 -19.6008 -18.2243 -19.6008 89.2038 37.7407 -18.2243 37.7407 -7.62909 GPRESSAVG: 97500 36.8214 -19.428 -18.0639 -18.4913 86.5594 35.4109 -19.4503 38.7607 -4.9782 TIMING: 97500 CPU: 926.468, 0.00942864/step Wall: 926.468, 0.00942864/step, 0.00654766 hours remaining, 3822.847656 MB of memory in use. ENERGY: 97500 1967.9562 10515.0552 6876.9547 86.0061 -80958.9577 389.5090 0.0000 0.0000 24383.2872 -36740.1893 309.8660 -61123.4765 -36593.8463 311.9709 -422.6116 -385.4562 349160.4732 40.3904 39.4675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 946.229 LDB: ============== END OF LOAD BALANCING =============== 946.229 LDB: =============== DONE WITH MIGRATION ================ 946.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 946.607 LDB: Largest compute 754 load 0.043758 is 13.2% of average load 0.331632 LDB: Average compute 0.011276 is 3.4% of average load 0.331632 LDB: TIME 946.61 LOAD: AVG 0.331632 MAX 0.362521 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.85 MB LDB: TIME 946.612 LOAD: AVG 0.331632 MAX 0.362521 PROXIES: TOTAL 1094 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3822.85 MB LDB: TIME 946.616 LOAD: AVG 0.331632 MAX 0.349651 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3822.85 MB LDB: ============== END OF LOAD BALANCING =============== 946.619 LDB: =============== DONE WITH MIGRATION ================ 946.621 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 11.0079 176.873 -154.867 176.873 10.7081 -80.0346 -154.867 -80.0346 -293.125 GPRESSURE: 98000 13.2563 221.584 -137.932 242.223 -171.947 -182.725 -151.775 -225.827 -55.6864 PRESSAVG: 98000 5.20201 15.5519 -17.1348 15.5519 21.7498 23.406 -17.1348 23.406 2.54394 GPRESSAVG: 98000 4.11948 14.7865 -18.3742 15.5426 22.1325 23.7489 -15.2915 23.367 3.50611 TIMING: 98000 CPU: 931.191, 0.00944575/step Wall: 931.191, 0.00944575/step, 0.00524764 hours remaining, 3822.847656 MB of memory in use. ENERGY: 98000 1904.2139 10464.6328 6900.8068 87.8875 -81179.2070 559.7796 0.0000 0.0000 24508.2532 -36753.6333 311.4541 -61261.8865 -36543.9997 310.5534 -90.4695 -71.4592 348682.0474 9.8319 9.9194 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 307.747 216.476 -14.2804 216.476 100.518 24.0043 -14.2804 24.0043 -30.4389 GPRESSURE: 98500 347.652 144.861 70.2194 267.333 -1.357 82.7712 -100.124 -171.186 10.3447 PRESSAVG: 98500 19.228 15.2746 10.2149 15.2746 -28.6509 -41.6311 10.2149 -41.6311 13.4961 GPRESSAVG: 98500 18.6198 15.0874 10.3545 15.3714 -28.2351 -42.0965 9.56158 -41.1588 14.0229 TIMING: 98500 CPU: 935.896, 0.00941019/step Wall: 935.896, 0.00941019/step, 0.00392091 hours remaining, 3822.847656 MB of memory in use. ENERGY: 98500 1860.8494 10484.1121 6882.8585 90.5553 -81163.7015 442.5196 0.0000 0.0000 24458.9772 -36943.8294 310.8279 -61402.8066 -36870.1270 312.4540 125.9419 118.8800 349158.8788 1.3577 1.4692 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 20.0202 30.0265 157.946 30.0265 -645.694 134.626 157.946 134.626 135.522 GPRESSURE: 99000 10.7682 82.7035 176.403 179.078 -527.727 181.513 38.6589 78.9114 68.126 PRESSAVG: 99000 -65.0916 -15.075 -42.4438 -15.075 -18.2807 43.2171 -42.4438 43.2171 17.0638 GPRESSAVG: 99000 -66.1496 -15.6506 -41.1982 -17.212 -16.04 42.5644 -42.155 42.3547 17.1234 TIMING: 99000 CPU: 940.604, 0.00941538/step Wall: 940.604, 0.00941538/step, 0.00261538 hours remaining, 3822.847656 MB of memory in use. ENERGY: 99000 1936.1466 10441.2735 6891.6947 105.4915 -81335.3441 507.2272 0.0000 0.0000 24395.4309 -37058.0797 310.0203 -61453.5107 -36845.8974 310.3027 -163.3839 -149.6111 349894.8438 -22.1028 -21.6888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 961.322 LDB: ============== END OF LOAD BALANCING =============== 961.322 LDB: =============== DONE WITH MIGRATION ================ 961.323 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 961.697 LDB: Largest compute 776 load 0.041541 is 12.6% of average load 0.330843 LDB: Average compute 0.011262 is 3.4% of average load 0.330843 LDB: TIME 961.7 LOAD: AVG 0.330843 MAX 0.356138 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3822.85 MB LDB: TIME 961.702 LOAD: AVG 0.330843 MAX 0.356138 PROXIES: TOTAL 1093 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3822.85 MB LDB: TIME 961.704 LOAD: AVG 0.330843 MAX 0.34787 PROXIES: TOTAL 1092 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3822.85 MB LDB: ============== END OF LOAD BALANCING =============== 961.706 LDB: =============== DONE WITH MIGRATION ================ 961.709 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 435.825 -56.002 -48.42 -56.002 -120.026 581.581 -48.42 581.581 -647.673 GPRESSURE: 99500 471.568 -112.482 46.7908 39.4459 -225.159 419.414 -153.082 675.432 -491.863 PRESSAVG: 99500 50.364 -51.5729 -37.7138 -51.5729 25.6722 49.7352 -37.7138 49.7352 -10.5165 GPRESSAVG: 99500 51.9456 -52.4959 -37.5285 -52.9191 24.7213 50.0706 -35.1645 46.2382 -11.2892 TIMING: 99500 CPU: 945.337, 0.00946672/step Wall: 945.337, 0.00946672/step, 0.00131482 hours remaining, 3822.847656 MB of memory in use. ENERGY: 99500 1943.3799 10398.6879 6852.6318 82.7382 -81327.5022 559.8948 0.0000 0.0000 24227.6253 -37262.5442 307.8878 -61490.1695 -37149.6617 310.0307 -110.6248 -81.8179 349907.0878 21.8399 21.7926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 331.882 194.286 -72.4958 194.286 497.259 -299.874 -72.4958 -299.874 333.692 GPRESSURE: 100000 520.74 174.237 -106.862 105.169 509.264 -344.36 95.1699 -325.856 270.731 PRESSAVG: 100000 -14.683 -18.7602 -23.282 -18.7602 41.5092 -22.33 -23.282 -22.33 -3.64378 GPRESSAVG: 100000 -14.8733 -20.4475 -24.2504 -18.3541 40.9775 -23.6173 -22.7933 -21.3633 -4.86914 TIMING: 100000 CPU: 950.012, 0.00934942/step Wall: 950.012, 0.00934942/step, 0 hours remaining, 3822.847656 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 1874.4668 10392.8388 6801.7557 89.5592 -81372.2710 608.2325 0.0000 0.0000 24584.5442 -37020.8738 312.4236 -61605.4180 -36762.1559 310.0252 387.6108 433.5786 348678.4512 7.7275 7.0784 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: 968.040405 CPUTime: 968.040405 Memory: 3822.847656 MB End of program Application 6228643 resources: utime ~123521s, stime ~453s, Rss ~47544, inblocks ~112078, outblocks ~1040583