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 nid00284 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.08111 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil1.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_D301L_2 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE mini.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 79.217 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil1.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil1.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil1 Info: RESTART FILENAME equil1 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1395850110 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB mini.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.05127 Info: TIME FOR READING PDB FILE: 0.33678 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71220 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 0.951266 g/cm^3 Info: ATOM DENSITY = 0.0980201 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.55939 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.00068903 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.206068 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.000478029 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000228167 s, 3322.04 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.000717893 -0.0124355 -0.056905 Info: LARGEST PATCH (50) HAS 446 ATOMS Info: Startup phase 4 took 0.0252039 s, 3327.41 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 0.00663805 s, 3327.41 MB of memory in use Info: Startup phase 6 took 0.0060668 s, 3327.41 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0114591 s, 3327.41 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 0.00982308 s, 3327.41 MB of memory in use Info: useSync: 1 useProxySync: 0 Info: Startup phase 9 took 0.00118399 s, 3327.41 MB of memory in use Info: Startup phase 10 took 9.08375e-05 s, 3327.41 MB of memory in use Info: Finished startup at 1.82731 s, 3327.41 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. PRESSURE: 0 -1469.82 -53.5833 -98.132 -53.5833 -1488.08 -68.0388 -98.132 -68.0388 -404.91 GPRESSURE: 0 -1201.62 -66.8436 -56.7329 -56.9473 -1227.16 23.1668 -52.9916 19.9641 -827.375 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 174.8600 2133.5478 5546.6198 9.1896 -83451.8423 2389.9224 0.0000 0.0000 21830.0989 -51367.6038 308.4922 -73197.7027 -51363.5227 308.4922 -1120.9347 -1085.3867 329585.6008 -1120.9347 -1085.3867 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.94679 LDB: ============== END OF LOAD BALANCING =============== 1.94714 LDB: =============== DONE WITH MIGRATION ================ 1.94812 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.37078 LDB: Largest compute 806 load 0.099611 is 44.1% of average load 0.225635 LDB: Average compute 0.009228 is 4.1% of average load 0.225635 LDB: Partitioning computes with target load 0.022564 LDB: Partitioning compute 159 with load 0.057899 by 3 LDB: Partitioning compute 1818 with load 0.080072 by 4 LDB: Partitioning compute 1822 with load 0.027876 by 2 LDB: Partitioning compute 1832 with load 0.027771 by 2 LDB: Partitioning compute 103 with load 0.052793 by 3 LDB: Partitioning compute 586 with load 0.070452 by 4 LDB: Partitioning compute 600 with load 0.030219 by 2 LDB: Partitioning compute 102 with load 0.052725 by 3 LDB: Partitioning compute 564 with load 0.085918 by 4 LDB: Partitioning compute 578 with load 0.032473 by 2 LDB: Partitioning compute 148 with load 0.059840 by 3 LDB: Partitioning compute 1576 with load 0.077757 by 4 LDB: Partitioning compute 111 with load 0.046843 by 3 LDB: Partitioning compute 762 with load 0.057291 by 3 LDB: Partitioning compute 766 with load 0.023664 by 2 LDB: Partitioning compute 776 with load 0.025696 by 2 LDB: Partitioning compute 165 with load 0.056806 by 3 LDB: Partitioning compute 1950 with load 0.078360 by 4 LDB: Partitioning compute 1964 with load 0.023364 by 2 LDB: Partitioning compute 96 with load 0.061703 by 3 LDB: Partitioning compute 432 with load 0.092593 by 5 LDB: Partitioning compute 436 with load 0.028476 by 2 LDB: Partitioning compute 446 with load 0.034354 by 2 LDB: Partitioning compute 145 with load 0.051178 by 3 LDB: Partitioning compute 1510 with load 0.061074 by 3 LDB: Partitioning compute 1514 with load 0.023070 by 2 LDB: Partitioning compute 1524 with load 0.029397 by 2 LDB: Partitioning compute 110 with load 0.047421 by 3 LDB: Partitioning compute 740 with load 0.067032 by 3 LDB: Partitioning compute 152 with load 0.053415 by 3 LDB: Partitioning compute 1664 with load 0.079175 by 4 LDB: Partitioning compute 1668 with load 0.023376 by 2 LDB: Partitioning compute 107 with load 0.051356 by 3 LDB: Partitioning compute 674 with load 0.083478 by 4 LDB: Partitioning compute 678 with load 0.024141 by 2 LDB: Partitioning compute 131 with load 0.052304 by 3 LDB: Partitioning compute 1202 with load 0.077549 by 4 LDB: Partitioning compute 1216 with load 0.026789 by 2 LDB: Partitioning compute 139 with load 0.049013 by 3 LDB: Partitioning compute 1378 with load 0.075773 by 4 LDB: Partitioning compute 1392 with load 0.027549 by 2 LDB: Partitioning compute 1136 with load 0.043868 by 2 LDB: Partitioning compute 136 with load 0.045139 by 3 LDB: Partitioning compute 1312 with load 0.072262 by 4 LDB: Partitioning compute 1316 with load 0.025409 by 2 LDB: Partitioning compute 1326 with load 0.023399 by 2 LDB: Partitioning compute 87 with load 0.042736 by 2 LDB: Partitioning compute 234 with load 0.073203 by 4 LDB: Partitioning compute 248 with load 0.027473 by 2 LDB: Partitioning compute 157 with load 0.043495 by 2 LDB: Partitioning compute 1774 with load 0.072370 by 4 LDB: Partitioning compute 117 with load 0.055540 by 3 LDB: Partitioning compute 894 with load 0.074735 by 4 LDB: Partitioning compute 898 with load 0.024635 by 2 LDB: Partitioning compute 101 with load 0.056719 by 3 LDB: Partitioning compute 542 with load 0.084902 by 4 LDB: Partitioning compute 556 with load 0.031587 by 2 LDB: Partitioning compute 166 with load 0.050245 by 3 LDB: Partitioning compute 1972 with load 0.069882 by 4 LDB: Partitioning compute 122 with load 0.053534 by 3 LDB: Partitioning compute 1004 with load 0.086551 by 4 LDB: Partitioning compute 1018 with load 0.025812 by 2 LDB: Partitioning compute 141 with load 0.056612 by 3 LDB: Partitioning compute 1422 with load 0.091185 by 5 LDB: Partitioning compute 1426 with load 0.023923 by 2 LDB: Partitioning compute 1436 with load 0.032898 by 2 LDB: Partitioning compute 143 with load 0.059406 by 3 LDB: Partitioning compute 1466 with load 0.077197 by 4 LDB: Partitioning compute 1480 with load 0.029777 by 2 LDB: Partitioning compute 91 with load 0.047754 by 3 LDB: Partitioning compute 322 with load 0.092512 by 5 LDB: Partitioning compute 336 with load 0.030003 by 2 LDB: Partitioning compute 164 with load 0.053614 by 3 LDB: Partitioning compute 1928 with load 0.082691 by 4 LDB: Partitioning compute 1942 with load 0.022730 by 2 LDB: Partitioning compute 149 with load 0.056618 by 3 LDB: Partitioning compute 1598 with load 0.080649 by 4 LDB: Partitioning compute 1602 with load 0.026561 by 2 LDB: Partitioning compute 88 with load 0.058539 by 3 LDB: Partitioning compute 256 with load 0.088133 by 4 LDB: Partitioning compute 260 with load 0.026378 by 2 LDB: Partitioning compute 270 with load 0.032089 by 2 LDB: Partitioning compute 90 with load 0.045848 by 3 LDB: Partitioning compute 300 with load 0.054557 by 3 LDB: Partitioning compute 314 with load 0.022843 by 2 LDB: Partitioning compute 109 with load 0.050224 by 3 LDB: Partitioning compute 718 with load 0.066458 by 3 LDB: Partitioning compute 722 with load 0.024853 by 2 LDB: Partitioning compute 732 with load 0.026561 by 2 LDB: Partitioning compute 120 with load 0.056915 by 3 LDB: Partitioning compute 960 with load 0.094894 by 5 LDB: Partitioning compute 974 with load 0.027690 by 2 LDB: Partitioning compute 130 with load 0.058010 by 3 LDB: Partitioning compute 1180 with load 0.083309 by 4 LDB: Partitioning compute 1184 with load 0.028711 by 2 LDB: Partitioning compute 1194 with load 0.027639 by 2 LDB: Partitioning compute 138 with load 0.058745 by 3 LDB: Partitioning compute 1356 with load 0.088351 by 4 LDB: Partitioning compute 1360 with load 0.026894 by 2 LDB: Partitioning compute 1370 with load 0.036504 by 2 LDB: Partitioning compute 151 with load 0.040209 by 2 LDB: Partitioning compute 1642 with load 0.060830 by 3 LDB: Partitioning compute 108 with load 0.061916 by 3 LDB: Partitioning compute 696 with load 0.092642 by 5 LDB: Partitioning compute 700 with load 0.026397 by 2 LDB: Partitioning compute 710 with load 0.024912 by 2 LDB: Partitioning compute 95 with load 0.060397 by 3 LDB: Partitioning compute 410 with load 0.096897 by 5 LDB: Partitioning compute 414 with load 0.025684 by 2 LDB: Partitioning compute 424 with load 0.031703 by 2 LDB: Partitioning compute 93 with load 0.051005 by 3 LDB: Partitioning compute 366 with load 0.070211 by 4 LDB: Partitioning compute 370 with load 0.025246 by 2 LDB: Partitioning compute 380 with load 0.028143 by 2 LDB: Partitioning compute 116 with load 0.049671 by 3 LDB: Partitioning compute 872 with load 0.085916 by 4 LDB: Partitioning compute 876 with load 0.024094 by 2 LDB: Partitioning compute 886 with load 0.023387 by 2 LDB: Partitioning compute 105 with load 0.040778 by 2 LDB: Partitioning compute 630 with load 0.073284 by 4 LDB: Partitioning compute 137 with load 0.059496 by 3 LDB: Partitioning compute 1334 with load 0.083506 by 4 LDB: Partitioning compute 1348 with load 0.032170 by 2 LDB: Partitioning compute 134 with load 0.064907 by 3 LDB: Partitioning compute 1268 with load 0.086241 by 4 LDB: Partitioning compute 1272 with load 0.027829 by 2 LDB: Partitioning compute 1282 with load 0.030030 by 2 LDB: Partitioning compute 158 with load 0.057219 by 3 LDB: Partitioning compute 1796 with load 0.085024 by 4 LDB: Partitioning compute 1800 with load 0.028167 by 2 LDB: Partitioning compute 1810 with load 0.023970 by 2 LDB: Partitioning compute 112 with load 0.047181 by 3 LDB: Partitioning compute 784 with load 0.078602 by 4 LDB: Partitioning compute 123 with load 0.059501 by 3 LDB: Partitioning compute 1026 with load 0.084959 by 4 LDB: Partitioning compute 1030 with load 0.023229 by 2 LDB: Partitioning compute 1040 with load 0.025408 by 2 LDB: Partitioning compute 162 with load 0.047208 by 3 LDB: Partitioning compute 1884 with load 0.067994 by 4 LDB: Partitioning compute 144 with load 0.052506 by 3 LDB: Partitioning compute 1488 with load 0.082537 by 4 LDB: Partitioning compute 1492 with load 0.025179 by 2 LDB: Partitioning compute 1502 with load 0.031254 by 2 LDB: Partitioning compute 150 with load 0.050116 by 3 LDB: Partitioning compute 1620 with load 0.066854 by 3 LDB: Partitioning compute 89 with load 0.050910 by 3 LDB: Partitioning compute 278 with load 0.070942 by 4 LDB: Partitioning compute 282 with load 0.024339 by 2 LDB: Partitioning compute 292 with load 0.027373 by 2 LDB: Partitioning compute 124 with load 0.062456 by 3 LDB: Partitioning compute 1048 with load 0.072844 by 4 LDB: Partitioning compute 1052 with load 0.023563 by 2 LDB: Partitioning compute 1062 with load 0.028692 by 2 LDB: Partitioning compute 114 with load 0.056701 by 3 LDB: Partitioning compute 828 with load 0.071325 by 4 LDB: Partitioning compute 832 with load 0.026800 by 2 LDB: Partitioning compute 842 with load 0.025432 by 2 LDB: Partitioning compute 129 with load 0.049937 by 3 LDB: Partitioning compute 1158 with load 0.092292 by 5 LDB: Partitioning compute 1172 with load 0.027273 by 2 LDB: Partitioning compute 125 with load 0.031688 by 2 LDB: Partitioning compute 1070 with load 0.053669 by 3 LDB: Partitioning compute 142 with load 0.052728 by 3 LDB: Partitioning compute 1444 with load 0.082382 by 4 LDB: Partitioning compute 1458 with load 0.028194 by 2 LDB: Partitioning compute 167 with load 0.042175 by 2 LDB: Partitioning compute 1994 with load 0.055974 by 3 LDB: Partitioning compute 97 with load 0.049737 by 3 LDB: Partitioning compute 454 with load 0.059772 by 3 LDB: Partitioning compute 468 with load 0.027357 by 2 LDB: Partitioning compute 135 with load 0.054026 by 3 LDB: Partitioning compute 1290 with load 0.070887 by 4 LDB: Partitioning compute 1294 with load 0.024488 by 2 LDB: Partitioning compute 1304 with load 0.029085 by 2 LDB: Partitioning compute 163 with load 0.046387 by 3 LDB: Partitioning compute 1906 with load 0.065909 by 3 LDB: Partitioning compute 115 with load 0.050713 by 3 LDB: Partitioning compute 850 with load 0.066985 by 3 LDB: Partitioning compute 864 with load 0.023339 by 2 LDB: Partitioning compute 86 with load 0.055001 by 3 LDB: Partitioning compute 212 with load 0.079707 by 4 LDB: Partitioning compute 216 with load 0.026882 by 2 LDB: Partitioning compute 226 with load 0.034639 by 2 LDB: Partitioning compute 156 with load 0.051114 by 3 LDB: Partitioning compute 1752 with load 0.063167 by 3 LDB: Partitioning compute 121 with load 0.063100 by 3 LDB: Partitioning compute 982 with load 0.089803 by 4 LDB: Partitioning compute 986 with load 0.026730 by 2 LDB: Partitioning compute 996 with load 0.030743 by 2 LDB: Partitioning compute 100 with load 0.053329 by 3 LDB: Partitioning compute 520 with load 0.084686 by 4 LDB: Partitioning compute 534 with load 0.031130 by 2 LDB: Partitioning compute 94 with load 0.037754 by 2 LDB: Partitioning compute 388 with load 0.066109 by 3 LDB: Partitioning compute 118 with load 0.046515 by 3 LDB: Partitioning compute 916 with load 0.065286 by 3 LDB: Partitioning compute 126 with load 0.051379 by 3 LDB: Partitioning compute 1092 with load 0.072006 by 4 LDB: Partitioning compute 1096 with load 0.023117 by 2 LDB: Partitioning compute 1106 with load 0.027154 by 2 LDB: Partitioning compute 84 with load 0.045020 by 2 LDB: Partitioning compute 168 with load 0.081280 by 4 LDB: Partitioning compute 182 with load 0.025335 by 2 LDB: Partitioning compute 104 with load 0.044094 by 2 LDB: Partitioning compute 608 with load 0.061569 by 3 LDB: Partitioning compute 622 with load 0.027763 by 2 LDB: Partitioning compute 146 with load 0.025625 by 2 LDB: Partitioning compute 1532 with load 0.046680 by 3 LDB: Partitioning compute 160 with load 0.049641 by 3 LDB: Partitioning compute 1840 with load 0.066302 by 3 LDB: Partitioning compute 154 with load 0.049167 by 3 LDB: Partitioning compute 1708 with load 0.080579 by 4 LDB: Partitioning compute 99 with load 0.048641 by 3 LDB: Partitioning compute 498 with load 0.069529 by 4 LDB: Partitioning compute 512 with load 0.029619 by 2 LDB: Partitioning compute 153 with load 0.049539 by 3 LDB: Partitioning compute 1686 with load 0.065309 by 3 LDB: Partitioning compute 92 with load 0.066545 by 3 LDB: Partitioning compute 344 with load 0.087967 by 4 LDB: Partitioning compute 348 with load 0.025613 by 2 LDB: Partitioning compute 358 with load 0.034605 by 2 LDB: Partitioning compute 132 with load 0.052397 by 3 LDB: Partitioning compute 1224 with load 0.078075 by 4 LDB: Partitioning compute 1228 with load 0.024246 by 2 LDB: Partitioning compute 1238 with load 0.031432 by 2 LDB: Partitioning compute 98 with load 0.044758 by 2 LDB: Partitioning compute 476 with load 0.068637 by 4 LDB: Partitioning compute 490 with load 0.026077 by 2 LDB: Partitioning compute 147 with load 0.048288 by 3 LDB: Partitioning compute 1554 with load 0.088458 by 4 LDB: Partitioning compute 106 with load 0.046167 by 3 LDB: Partitioning compute 652 with load 0.066645 by 3 LDB: Partitioning compute 656 with load 0.027140 by 2 LDB: Partitioning compute 119 with load 0.048249 by 3 LDB: Partitioning compute 938 with load 0.072520 by 4 LDB: Partitioning compute 127 with load 0.049520 by 3 LDB: Partitioning compute 1114 with load 0.043740 by 2 LDB: Partitioning compute 1118 with load 0.024576 by 2 LDB: Partitioning compute 1128 with load 0.029500 by 2 LDB: Partitioning compute 113 with load 0.064491 by 3 LDB: Partitioning compute 806 with load 0.099611 by 5 LDB: Partitioning compute 810 with load 0.026997 by 2 LDB: Partitioning compute 820 with load 0.032039 by 2 LDB: Partitioning compute 140 with load 0.051032 by 3 LDB: Partitioning compute 1400 with load 0.072605 by 4 LDB: Partitioning compute 1414 with load 0.025641 by 2 LDB: Partitioning compute 133 with load 0.054727 by 3 LDB: Partitioning compute 1246 with load 0.093372 by 5 LDB: Partitioning compute 1250 with load 0.025281 by 2 LDB: Partitioning compute 1260 with load 0.029454 by 2 LDB: Partitioning compute 161 with load 0.051021 by 3 LDB: Partitioning compute 1862 with load 0.079109 by 4 LDB: Partitioning compute 155 with load 0.053963 by 3 LDB: Partitioning compute 1730 with load 0.077449 by 4 LDB: Partitioning compute 85 with load 0.054311 by 3 LDB: Partitioning compute 190 with load 0.084808 by 4 LDB: Partitioning compute 194 with load 0.028214 by 2 LDB: Partitioning compute 204 with load 0.028733 by 2 LDB: Increased migratable compute count from 2352 to 2835 LDB: Largest unpartitionable compute is 0.015765 LDB: ============== END OF LOAD BALANCING =============== 2.37545 LDB: =============== DONE WITH MIGRATION ================ 2.38093 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131542 s/step 0.0761237 days/ns 3327.41 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.48931 LDB: ============== END OF LOAD BALANCING =============== 2.48945 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.49129 LDB: ============= START OF LOAD BALANCING ============== 2.91295 LDB: Largest compute 982 load 0.026519 is 11.7% of average load 0.226069 LDB: Average compute 0.007646 is 3.4% of average load 0.226069 LDB: TIME 2.91587 LOAD: AVG 0.226069 MAX 0.420848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.41 MB LDB: TIME 2.92512 LOAD: AVG 0.226069 MAX 0.271157 PROXIES: TOTAL 1024 MAXPE 20 MAXPATCH 16 TorusLB MEM: 3327.41 MB LDB: ============== END OF LOAD BALANCING =============== 2.93293 LDB: =============== DONE WITH MIGRATION ================ 2.93686 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131671 s/step 0.0761988 days/ns 3351.41 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.31139 LDB: Largest compute 718 load 0.034946 is 12.1% of average load 0.288558 LDB: Average compute 0.009984 is 3.5% of average load 0.288558 LDB: TIME 3.31376 LOAD: AVG 0.288558 MAX 0.370054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3387.41 MB LDB: TIME 3.31564 LOAD: AVG 0.288558 MAX 0.370054 PROXIES: TOTAL 1024 MAXPE 20 MAXPATCH 16 RefineTorusLB MEM: 3387.41 MB LDB: TIME 3.35571 LOAD: AVG 0.288558 MAX 0.304397 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3387.41 MB LDB: ============== END OF LOAD BALANCING =============== 3.35958 LDB: =============== DONE WITH MIGRATION ================ 3.36322 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0093295 s/step 0.0539902 days/ns 3387.41 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.722 LDB: Largest compute 718 load 0.035516 is 12.0% of average load 0.294833 LDB: Average compute 0.010095 is 3.4% of average load 0.294833 LDB: TIME 3.7251 LOAD: AVG 0.294833 MAX 0.338632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3387.41 MB LDB: TIME 3.72703 LOAD: AVG 0.294833 MAX 0.338632 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3387.41 MB LDB: TIME 3.73797 LOAD: AVG 0.294833 MAX 0.31109 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3387.41 MB LDB: ============== END OF LOAD BALANCING =============== 3.7416 LDB: =============== DONE WITH MIGRATION ================ 3.74438 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00888648 s/step 0.0514264 days/ns 3387.41 MB memory Info: Benchmark time: 128 CPUs 0.00826993 s/step 0.0478584 days/ns 3387.41 MB memory Info: Benchmark time: 128 CPUs 0.00841155 s/step 0.048678 days/ns 3387.41 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, 3549.902 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 3549.902 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -300.886 84.1411 -92.8094 84.1411 -916.768 71.3956 -92.8094 71.3956 197.446 GPRESSURE: 500 -73.0727 -19.9725 -105.264 73.8892 -729.082 43.3186 -144.548 13.9306 325.301 PRESSAVG: 500 -831.832 -87.9927 -22.5912 -87.9927 -880.822 28.8503 -22.5912 28.8503 -10.154 GPRESSAVG: 500 -830.277 -90.4206 -22.885 -87.6509 -880.875 27.9926 -24.0714 28.0999 -10.6202 TIMING: 500 CPU: 4.83895, 0.00957893/step Wall: 4.83895, 0.00957893/step, 0.264751 hours remaining, 3549.902344 MB of memory in use. ENERGY: 500 1525.8311 8822.0232 6639.5032 72.3060 -72224.1015 311.1375 0.0000 0.0000 21924.4426 -32928.8579 309.8254 -54853.3005 -30966.9430 212.5907 -340.0691 -158.9512 316133.6249 -574.2694 -573.9242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.003 seconds, 3610.172 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 3610.172 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -153.31 -116.043 28.4595 -116.043 -344.563 -92.8674 28.4595 -92.8674 144.322 GPRESSURE: 1000 -200.887 -2.53719 -57.8201 31.0834 -326.489 -122.391 3.39304 -153.89 332.897 PRESSAVG: 1000 -451.896 -39.1964 -68.4173 -39.1964 -458.792 -13.5492 -68.4173 -13.5492 4.23321 GPRESSAVG: 1000 -451.077 -40.3217 -66.1521 -37.4867 -459.199 -12.7707 -67.8633 -16.0391 4.43671 TIMING: 1000 CPU: 9.19833, 0.00871875/step Wall: 9.19833, 0.00871875/step, 0.239766 hours remaining, 3610.171875 MB of memory in use. ENERGY: 1000 1830.2384 10131.1450 6871.2085 93.1041 -69019.6753 -290.7494 0.0000 0.0000 22060.2524 -28324.4763 311.7446 -50384.7288 -27613.7727 288.4740 -117.8502 -64.8261 315034.7384 -302.1514 -301.9465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.036 seconds, 3622.172 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, 3622.172 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -293.978 -448.132 193.48 -448.132 -359.746 -363.182 193.48 -363.182 -1145.72 GPRESSURE: 1500 -345.572 -333.799 70.0826 -330.587 -404.787 -501.461 208.944 -159.687 -969.81 PRESSAVG: 1500 -336.139 -8.2431 -13.6021 -8.2431 -382.456 -1.83237 -13.6021 -1.83237 12.6301 GPRESSAVG: 1500 -336.816 -8.32533 -13.9631 -9.62708 -381.415 -1.28761 -12.4447 -4.60278 12.1475 TIMING: 1500 CPU: 13.7522, 0.00910774/step Wall: 13.7522, 0.00910774/step, 0.249198 hours remaining, 3622.171875 MB of memory in use. ENERGY: 1500 1883.5908 10295.8726 6906.1533 84.4490 -67958.5203 -556.0492 0.0000 0.0000 21903.2280 -27441.2759 309.5256 -49344.5038 -27206.2272 305.8489 -599.8136 -573.3893 315353.9987 -235.3216 -235.3612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 17.5766 LDB: ============== END OF LOAD BALANCING =============== 17.5768 LDB: =============== DONE WITH MIGRATION ================ 17.5777 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.9467 LDB: Largest compute 1546 load 0.041082 is 14.0% of average load 0.293410 LDB: Average compute 0.010076 is 3.4% of average load 0.293410 LDB: TIME 17.9489 LOAD: AVG 0.29341 MAX 0.359004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3622.17 MB LDB: TIME 17.9511 LOAD: AVG 0.29341 MAX 0.359004 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3622.17 MB LDB: TIME 17.9691 LOAD: AVG 0.29341 MAX 0.309511 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3622.17 MB LDB: ============== END OF LOAD BALANCING =============== 17.9721 LDB: =============== DONE WITH MIGRATION ================ 17.9742 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, 3658.172 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.002 seconds, 3658.172 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -426.135 -125.329 -80.7667 -125.329 -886.964 -271.134 -80.7667 -271.134 -268.371 GPRESSURE: 2000 -319.847 -29.5547 65.5851 -157.271 -943.103 -212.27 91.9244 -178.117 -182.876 PRESSAVG: 2000 -301.154 -38.4887 -51.0822 -38.4887 -367.9 -75.7141 -51.0822 -75.7141 0.0289863 GPRESSAVG: 2000 -301.257 -39.3537 -51.2979 -38.0319 -369.723 -75.7949 -49.6827 -76.1452 -0.190008 TIMING: 2000 CPU: 18.2161, 0.00892781/step Wall: 18.2161, 0.00892781/step, 0.243035 hours remaining, 3658.171875 MB of memory in use. ENERGY: 2000 1858.6566 10404.3519 6830.9660 78.5150 -67381.1529 -778.0446 0.0000 0.0000 22016.9062 -26969.8018 311.1320 -48986.7079 -26707.6126 308.9750 -527.1569 -481.9418 314181.2797 -223.0083 -223.7232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3676.172 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, 3676.172 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -518.215 -29.1579 -46.0949 -29.1579 -234.609 8.87629 -46.0949 8.87629 630.371 GPRESSURE: 2500 -344.176 139.977 -112.121 48.5403 -312.107 205.322 -17.1858 28.1823 635.585 PRESSAVG: 2500 -344.712 9.05715 -8.86666 9.05715 -307.111 3.63276 -8.86666 3.63276 11.0498 GPRESSAVG: 2500 -345.473 8.13433 -8.69195 8.89901 -307.733 3.50392 -8.48241 3.68509 9.4571 TIMING: 2500 CPU: 22.4749, 0.00851759/step Wall: 22.4749, 0.00851759/step, 0.230685 hours remaining, 3676.171875 MB of memory in use. ENERGY: 2500 1888.6395 10358.2708 6870.9576 78.8326 -67551.0322 -729.3447 0.0000 0.0000 21990.0637 -27093.6126 310.7527 -49083.6763 -26973.7095 310.7254 -40.8177 -6.8990 312843.3669 -213.5910 -214.5828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.010 seconds, 3688.172 MB of memory in use REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 453.908 -487.14 -42.5004 -487.14 240.486 -25.4138 -42.5004 -25.4138 -528.325 GPRESSURE: 3000 423.196 -449.041 -42.4585 -179.989 286.299 -192.583 -92.3137 210.087 -471.904 PRESSAVG: 3000 -215.785 -52.4849 -5.48115 -52.4849 -254.889 50.7829 -5.48115 50.7829 18.1995 GPRESSAVG: 3000 -214.834 -51.8978 -4.39228 -50.3232 -257.336 50.5901 -6.26031 51.1055 17.7926 TIMING: 3000 CPU: 26.7481, 0.00854633/step Wall: 26.7481, 0.00854633/step, 0.230276 hours remaining, 3688.171875 MB of memory in use. ENERGY: 3000 1871.5767 10337.4750 6917.8176 83.0659 -67674.0443 -734.6872 0.0000 0.0000 21800.8445 -27397.9518 308.0787 -49198.7963 -27368.9867 309.7741 55.3562 79.1971 313344.0708 -150.8251 -151.4594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 31.2922 LDB: ============== END OF LOAD BALANCING =============== 31.2923 LDB: =============== DONE WITH MIGRATION ================ 31.2933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.6324 LDB: Largest compute 1546 load 0.042396 is 14.3% of average load 0.296338 LDB: Average compute 0.010157 is 3.4% of average load 0.296338 LDB: TIME 31.6356 LOAD: AVG 0.296338 MAX 0.33232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.17 MB LDB: TIME 31.6373 LOAD: AVG 0.296338 MAX 0.33232 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3688.17 MB LDB: TIME 31.6488 LOAD: AVG 0.296338 MAX 0.31267 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3688.17 MB LDB: ============== END OF LOAD BALANCING =============== 31.6514 LDB: =============== DONE WITH MIGRATION ================ 31.6532 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, 3700.172 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 155 300.002 -63.6261 300.002 -393.599 -150.595 -63.6261 -150.595 -118.912 GPRESSURE: 3500 50.6975 330.872 -103.243 187.023 -282.915 55.8937 -23.1936 43.3492 -70.1254 PRESSAVG: 3500 -128.331 -37.4155 -15.406 -37.4155 -145.218 -18.0551 -15.406 -18.0551 -6.67712 GPRESSAVG: 3500 -128.379 -38.4305 -16.86 -37.5734 -144.9 -16.4528 -16.4615 -22.2552 -6.33739 TIMING: 3500 CPU: 31.0686, 0.00864106/step Wall: 31.0686, 0.00864106/step, 0.231628 hours remaining, 3700.171875 MB of memory in use. ENERGY: 3500 1836.9554 10356.3252 6918.2938 80.3504 -67814.9154 -569.2646 0.0000 0.0000 21953.2329 -27239.0223 310.2322 -49192.2552 -27078.5997 309.2360 -119.1703 -100.7808 313760.9256 -93.4087 -93.2058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.004 seconds, 3718.172 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 44.3552 10.9914 -338.734 10.9914 373.866 68.5918 -338.734 68.5918 447.727 GPRESSURE: 4000 202.659 -202.31 -444.783 -54.8549 353.949 -112.593 -261.363 96.7647 346.311 PRESSAVG: 4000 -43.1298 -49.2943 -20.2564 -49.2943 -186.851 -23.2652 -20.2564 -23.2652 8.24306 GPRESSAVG: 4000 -43.4106 -47.7615 -22.0575 -49.0005 -184.91 -23.3462 -20.3882 -23.4701 7.0552 TIMING: 4000 CPU: 35.3391, 0.00854098/step Wall: 35.3391, 0.00854097/step, 0.227759 hours remaining, 3718.171875 MB of memory in use. ENERGY: 4000 1834.2746 10366.1940 6870.0297 73.8011 -67574.7560 -643.6388 0.0000 0.0000 22050.0037 -27024.0917 311.5997 -49074.0954 -26859.4480 309.9874 288.6496 300.9731 312195.0816 -73.9126 -73.7551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.005 seconds, 3724.172 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 -122.233 -114.582 16.7588 -114.582 -35.3595 -54.0187 16.7588 -54.0187 808.902 GPRESSURE: 4500 111.448 -26.3431 93.7381 -137.78 -4.0244 -71.0097 -3.20311 -27.1112 584.529 PRESSAVG: 4500 8.38744 -17.0424 -32.3224 -17.0424 -76.2728 15.887 -32.3224 15.887 -2.74183 GPRESSAVG: 4500 8.91343 -13.9842 -31.6265 -18.132 -75.9775 17.2843 -30.2916 17.0097 -3.00145 TIMING: 4500 CPU: 39.6475, 0.00861693/step Wall: 39.6475, 0.00861693/step, 0.228588 hours remaining, 3724.171875 MB of memory in use. ENERGY: 4500 1834.4386 10357.4277 6915.5016 82.6689 -67834.5130 -500.3226 0.0000 0.0000 22153.6152 -26991.1836 313.0639 -49144.7988 -26776.5324 310.3383 217.1031 230.6509 312676.5113 -23.5424 -23.3552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 45.029 LDB: ============== END OF LOAD BALANCING =============== 45.0291 LDB: =============== DONE WITH MIGRATION ================ 45.0301 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.3773 LDB: Largest compute 128 load 0.042782 is 14.4% of average load 0.297507 LDB: Average compute 0.010188 is 3.4% of average load 0.297507 LDB: TIME 45.3803 LOAD: AVG 0.297507 MAX 0.333096 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.17 MB LDB: TIME 45.3818 LOAD: AVG 0.297507 MAX 0.333096 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3724.17 MB LDB: TIME 45.3887 LOAD: AVG 0.297507 MAX 0.313888 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3724.17 MB LDB: ============== END OF LOAD BALANCING =============== 45.391 LDB: =============== DONE WITH MIGRATION ================ 45.3931 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 0.004 seconds, 3730.172 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 -184.179 208.393 181.494 208.393 446.824 -51.4754 181.494 -51.4754 169.286 GPRESSURE: 5000 -134.72 432.851 -14.4566 81.6999 474.195 9.63095 413.124 66.3576 258.566 PRESSAVG: 5000 -0.0529103 -5.81571 5.66917 -5.81571 -85.1709 -15.7086 5.66917 -15.7086 17.3708 GPRESSAVG: 5000 -1.17484 -6.04745 4.51563 -6.47693 -84.2966 -16.947 5.88694 -14.7356 17.2798 TIMING: 5000 CPU: 43.9442, 0.00859335/step Wall: 43.9442, 0.00859335/step, 0.226769 hours remaining, 3730.171875 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 1845.8194 10365.4743 6865.0176 73.7683 -67801.0608 -461.8266 0.0000 0.0000 21986.8752 -27125.9326 310.7076 -49112.8079 -26973.1676 311.6725 143.9772 199.3472 313026.4288 -22.6177 -22.7306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -488.545 -370.87 561.238 -370.87 22.8342 -158.127 561.238 -158.127 -148.726 GPRESSURE: 5500 -296.309 -296.89 442.84 -343.357 -57.2939 -107.832 433.004 -89.5617 -196.396 PRESSAVG: 5500 -63.965 -33.0895 49.5763 -33.0895 -181.671 -51.0169 49.5763 -51.0169 -16.3316 GPRESSAVG: 5500 -64.9856 -33.815 49.6489 -30.1769 -180.69 -51.9006 48.872 -50.2973 -15.2129 TIMING: 5500 CPU: 48.1665, 0.00844451/step Wall: 48.1665, 0.00844451/step, 0.221668 hours remaining, 3730.171875 MB of memory in use. ENERGY: 5500 1860.0387 10402.2919 6870.4261 99.2586 -67738.4462 -584.8472 0.0000 0.0000 21846.6036 -27244.6744 308.7254 -49091.2780 -27229.2409 310.5688 -204.8122 -183.3330 313526.2060 -87.3225 -86.9629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 275.412 66.7493 479.353 66.7493 495.93 158.7 479.353 158.7 1026.6 GPRESSURE: 6000 374.036 -44.5036 386.031 33.8687 604.975 193.762 498.929 342.782 902.017 PRESSAVG: 6000 -32.0496 -55.9639 -14.5611 -55.9639 -169.306 -12.9306 -14.5611 -12.9306 -0.244428 GPRESSAVG: 6000 -33.1149 -55.4658 -17.2589 -57.3607 -169.855 -12.8237 -14.0584 -12.7401 0.476901 TIMING: 6000 CPU: 52.4176, 0.0085022/step Wall: 52.4176, 0.0085022/step, 0.222002 hours remaining, 3742.171875 MB of memory in use. ENERGY: 6000 1831.1047 10283.5290 6912.2221 85.3898 -67652.0655 -489.0051 0.0000 0.0000 22023.3615 -27005.4635 311.2232 -49028.8250 -26854.0347 309.7227 599.3146 627.0095 312624.9953 -67.2000 -67.4976 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 -229.139 -53.0669 -0.103109 -53.0669 -392.823 -347.893 -0.10311 -347.893 -118.465 GPRESSURE: 6500 -192.22 23.9239 -116.263 43.0618 -401.571 -280.063 -68.9087 -205.855 -128.214 PRESSAVG: 6500 -117.549 -32.3413 -27.9027 -32.3413 -151.567 -61.2761 -27.9027 -61.2761 1.67147 GPRESSAVG: 6500 -117.624 -32.7442 -27.9143 -33.4761 -151.697 -60.2444 -26.6352 -61.7586 1.87421 TIMING: 6500 CPU: 56.7226, 0.00861011/step Wall: 56.7226, 0.00861011/step, 0.223624 hours remaining, 3742.171875 MB of memory in use. ENERGY: 6500 1898.0422 10353.5958 6970.5780 86.1349 -67455.2109 -792.0035 0.0000 0.0000 22118.4956 -26820.3680 312.5676 -48938.8635 -26593.1575 309.9758 -246.8087 -240.6684 312267.0273 -89.1485 -89.1491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 58.6996 LDB: ============== END OF LOAD BALANCING =============== 58.6998 LDB: =============== DONE WITH MIGRATION ================ 58.7008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59.0426 LDB: Largest compute 128 load 0.051595 is 17.4% of average load 0.297169 LDB: Average compute 0.010200 is 3.4% of average load 0.297169 LDB: TIME 59.0449 LOAD: AVG 0.297169 MAX 0.328489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.17 MB LDB: TIME 59.0473 LOAD: AVG 0.297169 MAX 0.328489 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3742.17 MB LDB: TIME 59.0526 LOAD: AVG 0.297169 MAX 0.313555 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3742.17 MB LDB: ============== END OF LOAD BALANCING =============== 59.0552 LDB: =============== DONE WITH MIGRATION ================ 59.0571 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 384.124 316.571 -181.633 316.571 -171.122 -31.7819 -181.633 -31.7819 -437.764 GPRESSURE: 7000 329.834 291.425 -306.171 212.156 -88.4299 52.4748 -237.814 -30.281 -402.242 PRESSAVG: 7000 -118.951 -55.1054 -71.5442 -55.1054 -6.6986 25.0354 -71.5442 25.0354 -0.384968 GPRESSAVG: 7000 -118.25 -55.7014 -70.5724 -56.2231 -5.64364 25.1312 -73.4521 24.4898 0.37928 TIMING: 7000 CPU: 61.0672, 0.00868917/step Wall: 61.0672, 0.00868917/step, 0.22447 hours remaining, 3754.300781 MB of memory in use. ENERGY: 7000 1824.6045 10477.7066 6964.1707 85.5126 -67918.2446 -488.4931 0.0000 0.0000 21686.1227 -27368.6205 306.4575 -49054.7431 -27323.3902 310.7391 -74.9207 -53.6126 311174.5065 -42.0117 -41.1715 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 -613.35 -290.684 62.6223 -290.684 -108.065 272.436 62.6223 272.436 -262.035 GPRESSURE: 7500 -518.981 -18.4061 17.6504 -279.25 -23.2588 322.745 9.03003 207.313 -313.911 PRESSAVG: 7500 -69.1719 -51.576 11.9277 -51.576 10.4694 29.1075 11.9277 29.1075 6.76692 GPRESSAVG: 7500 -67.5005 -51.0102 11.6695 -52.4776 10.2218 29.4082 12.2852 29.2715 4.98797 TIMING: 7500 CPU: 65.4027, 0.00867099/step Wall: 65.4027, 0.00867099/step, 0.222796 hours remaining, 3766.300781 MB of memory in use. ENERGY: 7500 1847.5811 10261.2151 6881.4226 84.6769 -67552.6558 -791.4426 0.0000 0.0000 21941.3228 -27327.8799 310.0639 -49269.2027 -27128.9700 309.0798 -327.8165 -285.3839 312369.4177 -17.3119 -17.4302 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 -13.8995 -230.503 65.3153 -230.503 -495.126 -215.015 65.3153 -215.015 757.07 GPRESSURE: 8000 194.051 -74.9718 18.9612 -81.138 -614.117 -221.534 250.962 -46.8025 710.731 PRESSAVG: 8000 -129.302 3.2478 -13.726 3.2478 58.5692 69.0935 -13.726 69.0935 11.5902 GPRESSAVG: 8000 -132.019 4.76072 -14.4306 1.98147 58.5042 66.9955 -13.0322 70.361 11.5498 TIMING: 8000 CPU: 69.6999, 0.00859446/step Wall: 69.6999, 0.00859446/step, 0.219636 hours remaining, 3766.300781 MB of memory in use. ENERGY: 8000 1886.8338 10290.9303 6994.0880 78.1644 -67755.9960 -826.5108 0.0000 0.0000 22013.6212 -27318.8692 311.0856 -49332.4904 -27103.6649 308.9960 82.6814 96.8883 311110.1990 -19.7144 -20.6550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 72.5712 LDB: ============== END OF LOAD BALANCING =============== 72.5713 LDB: =============== DONE WITH MIGRATION ================ 72.5723 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.9133 LDB: Largest compute 128 load 0.050877 is 17.1% of average load 0.296912 LDB: Average compute 0.010188 is 3.4% of average load 0.296912 LDB: TIME 72.9164 LOAD: AVG 0.296912 MAX 0.325768 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.3 MB LDB: TIME 72.9181 LOAD: AVG 0.296912 MAX 0.325768 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3766.3 MB LDB: TIME 72.9269 LOAD: AVG 0.296912 MAX 0.31327 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3766.3 MB LDB: ============== END OF LOAD BALANCING =============== 72.9291 LDB: =============== DONE WITH MIGRATION ================ 72.9317 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 -357.738 -229.229 213.416 -229.229 -239.621 109.022 213.416 109.022 -326.559 GPRESSURE: 8500 -237.757 -211.42 177.63 -35.6036 -400.836 88.1837 299.769 52.5431 -240.283 PRESSAVG: 8500 -83.4827 -47.8156 -36.756 -47.8156 -69.9048 12.8299 -36.756 12.8299 -2.52309 GPRESSAVG: 8500 -82.9795 -48.9112 -36.5198 -45.9715 -71.9133 11.4035 -36.6473 13.246 -2.02108 TIMING: 8500 CPU: 74.0423, 0.00868478/step Wall: 74.0423, 0.00868478/step, 0.220738 hours remaining, 3766.300781 MB of memory in use. ENERGY: 8500 1854.8956 10362.8219 6953.2069 76.4463 -67584.5747 -771.2773 0.0000 0.0000 22024.3813 -27084.1000 311.2377 -49108.4813 -26886.5565 310.9368 -307.9726 -292.9584 312656.7426 -51.9702 -52.3046 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 41.7877 457.991 73.3697 457.991 363.606 -461.817 73.3697 -461.817 571.094 GPRESSURE: 9000 -118.926 321.92 -85.7461 237.274 537.565 -549.825 -32.9969 -312.385 596.749 PRESSAVG: 9000 -219.489 -24.6071 -57.2235 -24.6071 -129.364 -2.34342 -57.2235 -2.34342 17.1964 GPRESSAVG: 9000 -221.026 -23.8324 -56.2785 -25.9563 -128.783 -2.83631 -57.3034 -1.55763 18.0978 TIMING: 9000 CPU: 78.3034, 0.00852216/step Wall: 78.3034, 0.00852216/step, 0.215421 hours remaining, 3772.300781 MB of memory in use. ENERGY: 9000 1827.6980 10298.4642 6972.0033 72.6864 -67856.3244 -532.5791 0.0000 0.0000 21961.0366 -27257.0150 310.3425 -49218.0516 -27097.3410 309.9112 325.4958 338.4628 312129.1091 -110.5521 -110.5704 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 127.576 -222.252 -29.6869 -222.252 -539.98 242.387 -29.6869 242.387 194.907 GPRESSURE: 9500 127.664 -88.7913 -64.0469 -245.327 -319.936 354.567 101.426 152.105 146.665 PRESSAVG: 9500 -109.694 -29.3963 -22.9677 -29.3963 -58.5553 -71.7273 -22.9677 -71.7273 2.24025 GPRESSAVG: 9500 -108.021 -30.7759 -21.0949 -29.1711 -57.8254 -70.2466 -23.2287 -71.2262 1.2855 TIMING: 9500 CPU: 82.5472, 0.00848765/step Wall: 82.5472, 0.00848765/step, 0.21337 hours remaining, 3772.300781 MB of memory in use. ENERGY: 9500 1891.3796 10312.4726 6881.7833 82.4432 -68017.6954 -592.7331 0.0000 0.0000 21915.8708 -27526.4791 309.7042 -49442.3499 -27424.9499 309.6536 -72.4990 -15.2020 311863.6214 -55.3364 -54.8537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 86.2519 LDB: ============== END OF LOAD BALANCING =============== 86.252 LDB: =============== DONE WITH MIGRATION ================ 86.253 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.5939 LDB: Largest compute 128 load 0.054816 is 18.3% of average load 0.299274 LDB: Average compute 0.010226 is 3.4% of average load 0.299274 LDB: TIME 86.597 LOAD: AVG 0.299274 MAX 0.330367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.3 MB LDB: TIME 86.5993 LOAD: AVG 0.299274 MAX 0.330367 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.3 MB LDB: TIME 86.6039 LOAD: AVG 0.299274 MAX 0.31576 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.3 MB LDB: ============== END OF LOAD BALANCING =============== 86.606 LDB: =============== DONE WITH MIGRATION ================ 86.6087 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 -171.414 -110.462 -437.992 -110.462 -260.776 -416.84 -437.992 -416.84 412.459 GPRESSURE: 10000 -153.732 -58.4963 -324.403 -123.675 -126.103 -479.195 -406.685 -414.212 338.064 PRESSAVG: 10000 -108.445 -13.0228 -33.663 -13.0228 -13.5657 -22.4257 -33.663 -22.4257 -7.72027 GPRESSAVG: 10000 -108.906 -12.2925 -35.3878 -10.4098 -12.8932 -23.3033 -33.8675 -22.3449 -7.30574 TIMING: 10000 CPU: 86.8673, 0.00864011/step Wall: 86.8673, 0.00864011/step, 0.216003 hours remaining, 3772.300781 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 1916.4676 10360.7465 6897.9611 83.3111 -67931.6803 -640.9397 0.0000 0.0000 21819.7016 -27494.4322 308.3452 -49314.1338 -27376.8460 309.4605 -6.5771 19.4097 311237.0478 -43.2437 -43.0351 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 -416.192 -79.794 -93.3006 -79.794 -105.055 -240.067 -93.3006 -240.067 -498.04 GPRESSURE: 10500 -320.405 -85.9001 -183.828 -152.017 -42.4765 -121.224 -77.4858 -48.4136 -498.362 PRESSAVG: 10500 -100.556 2.53523 -84.0206 2.53523 -30.1492 -24.1736 -84.0206 -24.1736 -8.99962 GPRESSAVG: 10500 -101.773 6.34244 -84.4504 2.15304 -29.0935 -23.6315 -84.7717 -21.8501 -9.26401 TIMING: 10500 CPU: 91.1711, 0.0086076/step Wall: 91.1711, 0.0086076/step, 0.213994 hours remaining, 3772.300781 MB of memory in use. ENERGY: 10500 1811.3378 10287.2686 6910.4691 101.3910 -67828.7246 -588.0977 0.0000 0.0000 21995.9067 -27310.4491 310.8353 -49306.3558 -27037.4736 308.8677 -339.7625 -287.0810 312991.6603 -46.5684 -46.7101 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 -357.113 -211.43 -325.807 -211.43 40.7543 106.01 -325.807 106.01 -198.451 GPRESSURE: 11000 -411.095 -380.644 -184.809 -352.438 65.4601 90.9205 -115.45 203.798 -168.057 PRESSAVG: 11000 -109.423 5.49457 -92.9468 5.49457 -82.7539 58.5939 -92.9468 58.5939 4.56667 GPRESSAVG: 11000 -109.735 3.88623 -93.8033 4.05008 -83.3588 58.0278 -90.1158 57.3235 4.02122 TIMING: 11000 CPU: 95.4758, 0.00860939/step Wall: 95.4758, 0.00860939/step, 0.212843 hours remaining, 3772.300781 MB of memory in use. ENERGY: 11000 1867.5824 10410.2687 6925.2881 88.3679 -67810.2204 -623.2546 0.0000 0.0000 21860.6184 -27281.3495 308.9234 -49141.9679 -27182.8520 310.3589 -171.6031 -171.2306 313123.5475 -62.5369 -63.0241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 100.033 LDB: ============== END OF LOAD BALANCING =============== 100.033 LDB: =============== DONE WITH MIGRATION ================ 100.034 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100.381 LDB: Largest compute 128 load 0.048124 is 16.2% of average load 0.297964 LDB: Average compute 0.010199 is 3.4% of average load 0.297964 LDB: TIME 100.384 LOAD: AVG 0.297964 MAX 0.334472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.3 MB LDB: TIME 100.386 LOAD: AVG 0.297964 MAX 0.334472 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.3 MB LDB: TIME 100.391 LOAD: AVG 0.297964 MAX 0.314392 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.3 MB LDB: ============== END OF LOAD BALANCING =============== 100.394 LDB: =============== DONE WITH MIGRATION ================ 100.396 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11500 TO 310 KELVIN. PRESSURE: 11500 225.667 392.745 -413.945 392.745 203.276 45.3022 -413.945 45.3022 204.101 GPRESSURE: 11500 340.882 464.095 -349.117 276.55 261.457 126.709 -252.046 -214.303 73.8353 PRESSAVG: 11500 -175.366 -17.4704 32.0624 -17.4704 -145.66 3.58091 32.0624 3.58091 8.98237 GPRESSAVG: 11500 -174.781 -19.5264 33.3221 -18.3335 -146.28 3.16189 31.8287 4.39474 6.89497 TIMING: 11500 CPU: 99.8042, 0.00865682/step Wall: 99.8042, 0.00865682/step, 0.212813 hours remaining, 3772.300781 MB of memory in use. ENERGY: 11500 1832.1648 10352.1020 6881.5384 79.3879 -67924.8576 -419.5570 0.0000 0.0000 21960.2307 -27238.9908 310.3311 -49199.2215 -26943.7459 309.0651 211.0145 225.3915 312467.2469 -104.0144 -104.7221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 145.738 195.555 -75.0069 195.555 -439.956 41.5955 -75.0069 41.5955 246.867 GPRESSURE: 12000 -2.58403 113.029 -145.754 230.212 -420.91 -5.68516 -180.478 -5.51496 418.63 PRESSAVG: 12000 -108.624 -50.328 16.1512 -50.328 -103.245 26.5873 16.1512 26.5873 -7.07793 GPRESSAVG: 12000 -109.963 -50.4403 16.0331 -51.1742 -103.176 26.9333 13.2507 24.9423 -8.79994 TIMING: 12000 CPU: 104.056, 0.00850317/step Wall: 104.056, 0.00850317/step, 0.207855 hours remaining, 3772.300781 MB of memory in use. ENERGY: 12000 1822.6856 10289.2929 6926.9081 78.2308 -67663.2543 -656.9455 0.0000 0.0000 22117.1748 -27085.9076 312.5490 -49203.0824 -26845.1724 309.3430 -15.7836 -1.6214 312199.3611 -72.9824 -73.9797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 50.1402 -94.2328 -30.5518 -94.2328 -250.911 96.8898 -30.5518 96.8898 -59.2058 GPRESSURE: 12500 200.485 -99.5457 -148.297 9.70687 -370.065 87.2932 8.92042 -4.33837 56.1178 PRESSAVG: 12500 -198.057 -56.5954 -15.524 -56.5954 -73.5952 -17.1613 -15.524 -17.1613 18.668 GPRESSAVG: 12500 -196.248 -57.6402 -14.0169 -57.7706 -72.4225 -17.446 -11.8657 -20.1374 19.1833 TIMING: 12500 CPU: 108.326, 0.00854/step Wall: 108.326, 0.00854/step, 0.20757 hours remaining, 3772.300781 MB of memory in use. ENERGY: 12500 1857.8880 10465.3360 6892.9336 85.6257 -67692.8882 -598.0035 0.0000 0.0000 22216.4481 -26772.6604 313.9518 -48989.1085 -26420.8226 309.7355 -86.6588 -37.8207 312634.6128 -84.3282 -83.1624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 113.7 LDB: ============== END OF LOAD BALANCING =============== 113.7 LDB: =============== DONE WITH MIGRATION ================ 113.701 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 114.044 LDB: Largest compute 128 load 0.055234 is 18.6% of average load 0.296360 LDB: Average compute 0.010165 is 3.4% of average load 0.296360 LDB: TIME 114.048 LOAD: AVG 0.29636 MAX 0.331634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.3 MB LDB: TIME 114.049 LOAD: AVG 0.29636 MAX 0.331634 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.3 MB LDB: TIME 114.056 LOAD: AVG 0.29636 MAX 0.312578 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.3 MB LDB: ============== END OF LOAD BALANCING =============== 114.058 LDB: =============== DONE WITH MIGRATION ================ 114.06 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 -122.18 132.422 17.1181 132.422 -277.559 257.827 17.1181 257.827 28.3791 GPRESSURE: 13000 -239.275 33.8856 267.826 -44.6961 -230.198 161.784 -214.923 179.554 141.822 PRESSAVG: 13000 -87.1076 -65.6959 -4.11192 -65.6959 -87.7157 29.778 -4.11192 29.778 5.51238 GPRESSAVG: 13000 -87.6111 -66.0441 -5.98565 -64.6836 -86.3642 30.1037 -5.68081 28.9901 4.35372 TIMING: 13000 CPU: 112.611, 0.00857079/step Wall: 112.611, 0.00857079/step, 0.207127 hours remaining, 3772.300781 MB of memory in use. ENERGY: 13000 1875.0575 10281.3740 6894.6822 78.4592 -67477.1162 -663.4301 0.0000 0.0000 22016.6266 -26994.3467 311.1281 -49010.9733 -26771.8052 311.9630 -123.7865 -109.2167 313514.1406 -56.4370 -56.5405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 -88.1198 141.185 174.99 141.185 391.271 -60.2136 174.99 -60.2136 258.21 GPRESSURE: 13500 -70.851 -27.8186 105.54 70.7766 210.077 -258.772 369.336 -83.832 397.167 PRESSAVG: 13500 -210.431 14.4113 13.6586 14.4113 -196.394 -25.8898 13.6586 -25.8898 -8.95652 GPRESSAVG: 13500 -211.091 14.1635 13.9452 12.613 -195.338 -25.8781 15.2976 -24.7518 -8.83955 TIMING: 13500 CPU: 116.902, 0.00858112/step Wall: 116.902, 0.00858112/step, 0.206185 hours remaining, 3772.300781 MB of memory in use. ENERGY: 13500 1886.2171 10233.4442 6928.7084 76.3041 -67658.2695 -442.2589 0.0000 0.0000 21728.4800 -27247.3746 307.0561 -48975.8546 -27202.9891 311.3661 187.1203 178.7976 312933.9214 -138.5939 -138.4231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 -74.1486 -29.7845 -6.6749 -29.7845 -104.466 -177.766 -6.6749 -177.766 -254.757 GPRESSURE: 14000 -111.875 -66.7641 -105.558 33.4219 -6.24212 -156.247 -302.502 -192.837 -282.542 PRESSAVG: 14000 -145.253 -36.1874 -5.76873 -36.1874 -149.297 6.6756 -5.76873 6.6756 -1.35133 GPRESSAVG: 14000 -144.629 -37.4862 -6.80603 -37.4973 -149.537 5.38935 -7.20455 6.7528 -1.12149 TIMING: 14000 CPU: 121.226, 0.00864924/step Wall: 121.226, 0.00864924/step, 0.206621 hours remaining, 3772.300781 MB of memory in use. ENERGY: 14000 1902.9807 10340.5014 6894.0539 80.8858 -67792.3879 -618.5381 0.0000 0.0000 22126.1723 -27066.3320 312.6761 -49192.5042 -26819.7886 309.6955 -144.4571 -133.5530 312131.2447 -98.6338 -98.4289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 -329.913 291.17 -26.502 291.17 -21.0042 -72.544 -26.502 -72.544 -383.604 GPRESSURE: 14500 -263.871 299.508 9.25229 102.757 -180.571 -94.9914 -17.0386 2.99864 -233.156 PRESSAVG: 14500 -56.2471 -38.2721 -39.8148 -38.2721 -48.4002 -6.56938 -39.8148 -6.56938 13.318 GPRESSAVG: 14500 -57.6171 -38.5184 -40.8337 -38.132 -49.703 -6.30001 -40.6698 -3.85349 13.492 TIMING: 14500 CPU: 125.585, 0.00871744/step Wall: 125.585, 0.00871744/step, 0.207039 hours remaining, 3772.300781 MB of memory in use. ENERGY: 14500 1906.7103 10413.6728 6956.1436 80.6483 -67570.0034 -851.9385 0.0000 0.0000 21953.6443 -27111.1225 310.2380 -49064.7668 -26978.3150 311.1666 -244.8401 -225.8658 313058.9386 -30.4431 -31.2761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 127.598 LDB: ============== END OF LOAD BALANCING =============== 127.599 LDB: =============== DONE WITH MIGRATION ================ 127.599 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.956 LDB: Largest compute 128 load 0.051561 is 17.2% of average load 0.299265 LDB: Average compute 0.010203 is 3.4% of average load 0.299265 LDB: TIME 127.958 LOAD: AVG 0.299265 MAX 0.338347 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.3 MB LDB: TIME 127.961 LOAD: AVG 0.299265 MAX 0.338347 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.3 MB LDB: TIME 127.967 LOAD: AVG 0.299265 MAX 0.315658 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.3 MB LDB: ============== END OF LOAD BALANCING =============== 127.969 LDB: =============== DONE WITH MIGRATION ================ 127.972 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 -243.09 -321.449 284.58 -321.449 -490.488 -37.5581 284.58 -37.5581 -516.975 GPRESSURE: 15000 -136.479 -131.7 396.685 -194.316 -447.728 -124.24 -12.3524 167.04 -497.137 PRESSAVG: 15000 -27.9967 -14.3286 -17.0727 -14.3286 -65.0758 54.0769 -17.0727 54.0769 6.08133 GPRESSAVG: 15000 -29.3811 -14.9441 -18.0121 -14.2611 -62.2886 55.7117 -17.7544 51.1637 7.25284 TIMING: 15000 CPU: 129.908, 0.00864609/step Wall: 129.908, 0.00864609/step, 0.204144 hours remaining, 3772.300781 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 1849.7643 10380.2457 6964.6964 74.4299 -67766.9975 -735.7560 0.0000 0.0000 21821.2306 -27412.3866 308.3668 -49233.6172 -27296.6647 310.4788 -416.8512 -360.4478 311875.4876 -28.9971 -28.1390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 311.025 13.8791 280.782 13.8791 -463.104 53.2514 280.782 53.2514 -259.296 GPRESSURE: 15500 173.041 -77.4004 183.134 -34.8435 -338.624 -4.03059 141.069 49.7119 -154.439 PRESSAVG: 15500 -16.7893 -29.049 4.80729 -29.049 -109.223 60.6645 4.80729 60.6645 11.1298 GPRESSAVG: 15500 -17.2078 -28.1447 3.64993 -28.6102 -109.727 59.8174 5.28552 61.0618 11.6945 TIMING: 15500 CPU: 134.191, 0.00856609/step Wall: 134.191, 0.00856609/step, 0.201065 hours remaining, 3778.300781 MB of memory in use. ENERGY: 15500 1852.3555 10268.2472 6897.4137 73.8477 -67809.5981 -682.8277 0.0000 0.0000 22050.2891 -27350.2727 311.6038 -49400.5618 -27105.0412 308.7934 -137.1250 -106.6740 311909.3932 -38.2942 -38.4133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 309.821 -250.366 -93.1334 -250.366 -43.033 -400.012 -93.1334 -400.012 -348.595 GPRESSURE: 16000 183.236 -178.504 -81.4169 -114.507 177.387 -420.763 209.727 -474.469 -414.405 PRESSAVG: 16000 27.2314 -52.8502 28.3633 -52.8502 -28.6974 50.6099 28.3633 50.6099 -1.31164 GPRESSAVG: 16000 26.6587 -53.5538 28.4236 -51.9115 -30.2536 52.058 28.0874 50.7203 -1.83114 TIMING: 16000 CPU: 138.502, 0.0086211/step Wall: 138.502, 0.0086211/step, 0.201159 hours remaining, 3784.300781 MB of memory in use. ENERGY: 16000 1904.4800 10500.3893 6899.5621 85.4567 -67971.8301 -491.3603 0.0000 0.0000 21890.3740 -27182.9283 309.3439 -49073.3023 -26998.3193 311.4252 -27.2689 -17.9276 311440.0000 -0.9259 -1.8087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 141.324 LDB: ============== END OF LOAD BALANCING =============== 141.324 LDB: =============== DONE WITH MIGRATION ================ 141.325 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.667 LDB: Largest compute 128 load 0.052821 is 17.6% of average load 0.299831 LDB: Average compute 0.010238 is 3.4% of average load 0.299831 LDB: TIME 141.669 LOAD: AVG 0.299831 MAX 0.335641 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.3 MB LDB: TIME 141.672 LOAD: AVG 0.299831 MAX 0.335641 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3784.3 MB LDB: TIME 141.68 LOAD: AVG 0.299831 MAX 0.316304 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3784.3 MB LDB: ============== END OF LOAD BALANCING =============== 141.682 LDB: =============== DONE WITH MIGRATION ================ 141.684 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 -312.068 -365.916 -173.95 -365.916 -258.018 187.11 -173.95 187.11 -393.234 GPRESSURE: 16500 -157.892 -244.263 -29.8713 -372.359 -268.521 95.761 -51.0191 55.7861 -399.703 PRESSAVG: 16500 -28.2497 -53.3747 -5.87805 -53.3747 -23.2971 36.909 -5.87805 36.909 6.13188 GPRESSAVG: 16500 -27.1037 -54.5039 -5.14662 -50.9544 -23.0791 36.3278 -6.79139 37.1169 4.60369 TIMING: 16500 CPU: 142.818, 0.00863353/step Wall: 142.818, 0.00863353/step, 0.20025 hours remaining, 3784.300781 MB of memory in use. ENERGY: 16500 1894.6115 10367.5468 6909.3180 76.2717 -67671.0829 -736.4703 0.0000 0.0000 22087.3100 -27072.4952 312.1269 -49159.8052 -26769.8503 311.1781 -321.1066 -275.3718 311989.5228 -15.1383 -15.1930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -426.5 215.245 125.662 215.245 -444.821 -152.478 125.662 -152.478 17.7039 GPRESSURE: 17000 -287.175 143.451 178.356 291.756 -422.032 -31.9359 102.71 -109.282 -70.3497 PRESSAVG: 17000 -100.59 -41.2825 -79.2723 -41.2825 -59.8862 30.8502 -79.2723 30.8502 4.69362 GPRESSAVG: 17000 -101.61 -40.2998 -78.0854 -41.3034 -60.2014 31.9466 -79.6522 28.9409 3.5257 TIMING: 17000 CPU: 147.115, 0.00859351/step Wall: 147.115, 0.00859351/step, 0.198128 hours remaining, 3790.300781 MB of memory in use. ENERGY: 17000 1881.3200 10394.6669 6908.1181 81.3575 -67734.1237 -702.1629 0.0000 0.0000 21866.8973 -27303.9268 309.0122 -49170.8241 -27119.0918 310.8272 -284.5390 -259.8521 310827.8058 -51.9275 -52.7620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 -258.511 170.816 -287.138 170.816 -85.9181 -23.0841 -287.138 -23.0841 -1081.68 GPRESSURE: 17500 -448.052 133.574 -299.533 146.168 8.86188 24.0895 -43.2219 -31.3329 -942.501 PRESSAVG: 17500 -104.338 -40.2677 33.7003 -40.2677 -11.5102 35.3326 33.7003 35.3326 5.44585 GPRESSAVG: 17500 -105.751 -38.399 33.1464 -41.6839 -11.6394 37.1608 34.0226 34.0685 4.54799 TIMING: 17500 CPU: 151.416, 0.00860131/step Wall: 151.416, 0.00860131/step, 0.197113 hours remaining, 3790.300781 MB of memory in use. ENERGY: 17500 1868.6109 10264.7039 6897.7105 80.3691 -67942.0789 -545.9944 0.0000 0.0000 21831.4585 -27545.2204 308.5114 -49376.6789 -27458.1883 309.8765 -475.3689 -460.5639 311506.5399 -36.8006 -37.6143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 155.089 LDB: ============== END OF LOAD BALANCING =============== 155.089 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 155.091 LDB: ============= START OF LOAD BALANCING ============== 155.433 LDB: Largest compute 128 load 0.053693 is 17.9% of average load 0.299760 LDB: Average compute 0.010239 is 3.4% of average load 0.299760 LDB: TIME 155.437 LOAD: AVG 0.29976 MAX 0.330367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.3 MB LDB: TIME 155.439 LOAD: AVG 0.29976 MAX 0.330367 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3790.3 MB LDB: TIME 155.446 LOAD: AVG 0.29976 MAX 0.316219 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3790.3 MB LDB: ============== END OF LOAD BALANCING =============== 155.448 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 155.451 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 -137.101 240.674 77.2432 240.674 78.0976 -192.208 77.2432 -192.208 -42.8071 GPRESSURE: 18000 -147.71 -19.9489 283.648 351.033 201.723 -187.181 -53.4399 -271.494 -156.931 PRESSAVG: 18000 -104.774 -47.6112 -60.4752 -47.6112 -47.4466 -11.0394 -60.4752 -11.0394 4.19588 GPRESSAVG: 18000 -104.66 -49.2409 -60.4327 -46.5317 -49.4935 -11.9891 -62.8634 -8.02692 3.1605 TIMING: 18000 CPU: 155.803, 0.0087748/step Wall: 155.803, 0.0087748/step, 0.19987 hours remaining, 3790.300781 MB of memory in use. ENERGY: 18000 1850.8512 10138.5314 6895.7867 82.5796 -67873.5148 -578.2304 0.0000 0.0000 21807.4442 -27676.5522 308.1720 -49483.9964 -27633.8139 308.7551 -33.9369 -34.3059 311587.0831 -49.3416 -50.3311 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 -193.481 -33.2529 173.562 -33.2529 247.765 -95.6049 173.562 -95.6049 50.4511 GPRESSURE: 18500 -378.819 19.1338 63.0964 -128.294 439.667 123.37 203.95 29.0848 74.3862 PRESSAVG: 18500 -62.942 -46.4394 -23.6058 -46.4394 -63.0839 49.4733 -23.6058 49.4733 1.27986 GPRESSAVG: 18500 -62.9426 -45.366 -24.913 -47.3349 -63.6607 48.9889 -22.9203 49.2814 2.06746 TIMING: 18500 CPU: 160.095, 0.00858443/step Wall: 160.095, 0.00858443/step, 0.194342 hours remaining, 3796.300781 MB of memory in use. ENERGY: 18500 1833.7450 10210.7181 6897.2074 86.2163 -67690.3522 -788.5124 0.0000 0.0000 22015.6105 -27435.3673 311.1137 -49450.9778 -27210.8683 308.3980 34.9119 45.0781 311934.6778 -41.5820 -41.5119 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 252.94 -254.045 -73.7489 -254.045 -201.323 256.033 -73.7489 256.033 398.653 GPRESSURE: 19000 354.648 -403.663 19.4612 -196.532 -182.931 331.423 -124.351 123.428 395.915 PRESSAVG: 19000 -96.3355 -31.3415 -4.34042 -31.3415 -105.677 -40.2969 -4.34042 -40.2969 15.8566 GPRESSAVG: 19000 -96.0255 -29.3893 -4.44686 -31.0354 -104.419 -39.8262 -1.47231 -40.936 13.3359 TIMING: 19000 CPU: 164.377, 0.00856337/step Wall: 164.377, 0.00856337/step, 0.192676 hours remaining, 3802.300781 MB of memory in use. ENERGY: 19000 1841.7059 10324.6148 6901.6043 79.9727 -67835.1628 -616.8478 0.0000 0.0000 22122.7340 -27181.3789 312.6275 -49304.1129 -26887.0546 309.3337 150.0901 189.2106 311267.9314 -62.0519 -62.3695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 168.955 LDB: ============== END OF LOAD BALANCING =============== 168.955 LDB: =============== DONE WITH MIGRATION ================ 168.956 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 169.301 LDB: Largest compute 128 load 0.060708 is 20.2% of average load 0.299974 LDB: Average compute 0.010226 is 3.4% of average load 0.299974 LDB: TIME 169.304 LOAD: AVG 0.299974 MAX 0.33147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.3 MB LDB: TIME 169.306 LOAD: AVG 0.299974 MAX 0.33147 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3802.3 MB LDB: TIME 169.311 LOAD: AVG 0.299974 MAX 0.316456 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3802.3 MB LDB: ============== END OF LOAD BALANCING =============== 169.313 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 169.316 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 -710.688 -188.048 215.763 -188.048 -274.151 246.953 215.763 246.953 -522.309 GPRESSURE: 19500 -651.022 -129.306 131.277 -206.867 -47.1021 288.745 -20.2301 176.926 -690.6 PRESSAVG: 19500 -91.5827 -25.7462 26.421 -25.7462 -70.6513 -1.87575 26.421 -1.87575 -7.83001 GPRESSAVG: 19500 -92.6523 -23.5449 27.0733 -27.7084 -70.6521 -3.14386 26.2526 -3.68434 -6.80495 TIMING: 19500 CPU: 168.719, 0.0086828/step Wall: 168.719, 0.0086828/step, 0.194157 hours remaining, 3802.300781 MB of memory in use. ENERGY: 19500 1862.7000 10423.4906 6918.7022 77.3665 -67843.7801 -628.7646 0.0000 0.0000 21826.5071 -27363.7783 308.4414 -49190.2855 -27249.9075 310.6412 -502.3825 -462.9079 311051.9394 -56.6880 -56.7031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 127.709 86.3944 312.192 86.3944 388.487 64.8178 312.192 64.8178 147.63 GPRESSURE: 20000 307.163 60.247 234.683 237.98 361.737 8.78881 349.062 89.9327 104.251 PRESSAVG: 20000 -129.503 46.6991 34.8443 46.6991 -174.266 -0.276451 34.8443 -0.276451 -12.9708 GPRESSAVG: 20000 -130.721 47.8862 33.5644 44.5068 -173.995 2.27863 36.1739 -0.462335 -13.8178 TIMING: 20000 CPU: 173.048, 0.00865894/step Wall: 173.048, 0.00865894/step, 0.192421 hours remaining, 3802.300781 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 1885.0822 10405.8857 6947.9659 82.6925 -67986.8656 -410.6849 0.0000 0.0000 22009.7255 -27066.1987 311.0305 -49075.9242 -26816.7207 310.4147 221.2753 257.7169 311116.1861 -105.5800 -106.1778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -624.722 2.75118 -1.01939 2.75118 -372.587 -14.0841 -1.01939 -14.0841 -917.17 GPRESSURE: 20500 -475.262 -157.854 2.9238 38.2079 -501.622 122.612 107.217 -268.017 -911.094 PRESSAVG: 20500 -55.2469 -17.2725 38.5895 -17.2725 -160.423 10.0209 38.5895 10.0209 -11.3026 GPRESSAVG: 20500 -55.2183 -17.332 37.8435 -17.5123 -159.734 9.50214 38.9827 8.43271 -11.6072 TIMING: 20500 CPU: 177.323, 0.00855005/step Wall: 177.323, 0.00855005/step, 0.188814 hours remaining, 3808.300781 MB of memory in use. ENERGY: 20500 1888.8858 10402.2031 6899.5505 75.5799 -67553.0224 -838.5327 0.0000 0.0000 21963.5756 -27161.7602 310.3784 -49125.3358 -26977.0256 311.6615 -638.1598 -629.3260 311371.1913 -75.6576 -75.5197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 182.694 LDB: ============== END OF LOAD BALANCING =============== 182.695 LDB: =============== DONE WITH MIGRATION ================ 182.696 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 183.037 LDB: Largest compute 128 load 0.057678 is 19.2% of average load 0.300440 LDB: Average compute 0.010204 is 3.4% of average load 0.300440 LDB: TIME 183.04 LOAD: AVG 0.30044 MAX 0.328401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.3 MB LDB: TIME 183.042 LOAD: AVG 0.30044 MAX 0.328401 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3808.3 MB LDB: TIME 183.047 LOAD: AVG 0.30044 MAX 0.317005 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3808.3 MB LDB: ============== END OF LOAD BALANCING =============== 183.049 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 183.052 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 -403.964 -156.283 291.325 -156.283 -105.132 -17.9597 291.325 -17.9597 992.009 GPRESSURE: 21000 -252.206 -164.785 413.76 -89.4882 -244.279 -75.2651 438.804 123.538 964.314 PRESSAVG: 21000 -73.1073 -19.8057 24.203 -19.8057 -150.026 12.8414 24.203 12.8414 -10.9949 GPRESSAVG: 21000 -75.2228 -17.9294 26.2516 -19.2673 -148.713 13.9144 23.4018 11.7676 -9.96785 TIMING: 21000 CPU: 181.6, 0.00855354/step Wall: 181.6, 0.00855354/step, 0.187703 hours remaining, 3808.300781 MB of memory in use. ENERGY: 21000 1853.7677 10263.2136 6899.1253 74.9668 -68105.1569 -441.9853 0.0000 0.0000 21906.9583 -27549.1105 309.5783 -49456.0689 -27505.0794 310.5146 160.9710 155.9434 311789.6895 -78.0428 -77.9679 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 -186.239 233.189 103.647 233.189 -408.679 21.6758 103.647 21.6758 -149.152 GPRESSURE: 21500 -86.0827 332.765 -67.6995 20.6942 -552.322 -167.377 19.3375 461.675 17.0678 PRESSAVG: 21500 -175.245 -75.114 30.8358 -75.114 -119.587 38.3796 30.8358 38.3796 10.2959 GPRESSAVG: 21500 -173.973 -75.7668 28.1418 -74.7915 -121.284 40.3527 31.4033 37.6157 11.4731 TIMING: 21500 CPU: 185.854, 0.00850784/step Wall: 185.854, 0.00850784/step, 0.185518 hours remaining, 3814.300781 MB of memory in use. ENERGY: 21500 1898.6529 10345.3271 6931.6635 81.0336 -67817.6344 -687.4146 0.0000 0.0000 22150.4419 -27097.9301 313.0191 -49248.3720 -26746.8647 308.4667 -248.0232 -207.1123 312302.9863 -94.8454 -94.5946 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 -659.862 -119.826 79.4602 -119.826 -356.482 -94.48 79.4602 -94.48 -595.496 GPRESSURE: 22000 -708.21 -34.8312 118.103 -146.05 -224.574 -45.9516 103.445 -199.54 -553.546 PRESSAVG: 22000 -66.9407 -30.8579 28.8535 -30.8579 -228.919 -59.1384 28.8535 -59.1384 4.92366 GPRESSAVG: 22000 -66.9342 -31.0966 29.2226 -33.3238 -227.637 -58.7524 29.4831 -60.2551 3.35027 TIMING: 22000 CPU: 190.14, 0.00857172/step Wall: 190.14, 0.00857172/step, 0.185721 hours remaining, 3814.300781 MB of memory in use. ENERGY: 22000 1858.6491 10248.9229 6838.3535 85.5697 -67808.4942 -585.0660 0.0000 0.0000 21999.2199 -27362.8451 310.8821 -49362.0650 -27168.7795 310.4185 -537.2798 -495.4433 312462.2405 -96.9785 -97.0738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 -71.9819 -113.36 294.327 -113.36 -506.975 1.43371 294.327 1.43371 58.3337 GPRESSURE: 22500 147.584 -96.5585 352.581 -39.649 -676.749 31.5741 271.06 6.11988 103.036 PRESSAVG: 22500 -117.232 -52.5049 9.25772 -52.5049 -254.657 -6.14405 9.25772 -6.14405 -2.51132 GPRESSAVG: 22500 -116.433 -52.5036 9.54775 -51.1479 -253.267 -5.36839 9.85043 -6.69219 -4.25258 TIMING: 22500 CPU: 194.384, 0.00848786/step Wall: 194.384, 0.00848786/step, 0.182725 hours remaining, 3814.300781 MB of memory in use. ENERGY: 22500 1896.4020 10294.4167 6934.6276 78.8653 -67769.0916 -669.6895 0.0000 0.0000 21898.2520 -27336.2175 309.4553 -49234.4695 -27160.8785 309.7809 -173.5410 -142.0431 311743.9437 -124.8003 -124.6509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 196.358 LDB: ============== END OF LOAD BALANCING =============== 196.358 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 196.36 LDB: ============= START OF LOAD BALANCING ============== 196.701 LDB: Largest compute 128 load 0.063159 is 21.0% of average load 0.300821 LDB: Average compute 0.010246 is 3.4% of average load 0.300821 LDB: TIME 196.704 LOAD: AVG 0.300821 MAX 0.330484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.3 MB LDB: TIME 196.706 LOAD: AVG 0.300821 MAX 0.330484 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3814.3 MB LDB: TIME 196.709 LOAD: AVG 0.300821 MAX 0.317254 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3814.3 MB LDB: ============== END OF LOAD BALANCING =============== 196.712 LDB: =============== DONE WITH MIGRATION ================ 196.714 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 -373.911 -191.926 -8.48069 -191.926 -117.953 -144.274 -8.48069 -144.274 174.463 GPRESSURE: 23000 -256.038 37.1202 32.5853 -153.471 -105.798 -234.269 194.546 -45.3437 132.169 PRESSAVG: 23000 -79.9783 3.27839 59.7534 3.27839 -115.839 3.30795 59.7534 3.30795 -12.5741 GPRESSAVG: 23000 -79.2792 4.12601 60.0209 5.59124 -116.006 2.55425 59.7918 5.00875 -11.0018 TIMING: 23000 CPU: 198.65, 0.00853285/step Wall: 198.65, 0.00853286/step, 0.182508 hours remaining, 3814.300781 MB of memory in use. ENERGY: 23000 1778.1469 10464.0113 6888.1038 94.4753 -67549.7093 -718.0860 0.0000 0.0000 21938.2102 -27104.8479 310.0199 -49043.0581 -26933.5611 310.3316 -105.8005 -76.5555 312027.5353 -69.4638 -68.7622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 -596.617 -386.412 494.053 -386.412 -293.498 -57.905 494.053 -57.905 22.0615 GPRESSURE: 23500 -598.015 -370.786 345.923 -417.84 -148.605 -63.5051 650.844 -66.2931 -56.3228 PRESSAVG: 23500 -52.0379 -35.9086 6.39674 -35.9086 -39.0461 65.4785 6.39674 65.4785 2.70698 GPRESSAVG: 23500 -52.8366 -35.7059 4.88638 -37.8684 -39.667 65.669 6.52264 65.0347 4.71981 TIMING: 23500 CPU: 202.895, 0.00849005/step Wall: 202.895, 0.00849005/step, 0.180414 hours remaining, 3814.300781 MB of memory in use. ENERGY: 23500 1841.7841 10331.9410 6845.3352 93.7188 -67716.8603 -531.6376 0.0000 0.0000 22063.5210 -27072.1978 311.7908 -49135.7188 -26912.2495 310.6038 -289.3511 -267.6475 311596.0125 -29.4590 -29.2613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 295.288 -168.434 295.723 -168.434 129.891 83.4095 295.723 83.4095 148.303 GPRESSURE: 24000 308.576 -95.7534 268.72 -136.487 143.454 -76.1768 93.9166 -26.1642 175.198 PRESSAVG: 24000 -109.881 -5.49655 9.06027 -5.49655 -74.028 80.8868 9.06027 80.8868 -0.757494 GPRESSAVG: 24000 -110.213 -6.50348 9.434 -6.18354 -74.496 79.8972 9.67889 83.1732 0.0672292 TIMING: 24000 CPU: 207.165, 0.00854019/step Wall: 207.165, 0.00854019/step, 0.180293 hours remaining, 3814.300781 MB of memory in use. ENERGY: 24000 1883.2577 10302.0152 6861.3770 87.9116 -67845.7499 -501.6889 0.0000 0.0000 22052.4006 -27160.4766 311.6336 -49212.8773 -26910.9324 310.8287 191.1608 209.0763 311208.5071 -61.5554 -61.5474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.985 LDB: ============== END OF LOAD BALANCING =============== 209.986 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 209.988 LDB: ============= START OF LOAD BALANCING ============== 210.327 LDB: Largest compute 128 load 0.061734 is 20.5% of average load 0.300597 LDB: Average compute 0.010244 is 3.4% of average load 0.300597 LDB: TIME 210.329 LOAD: AVG 0.300597 MAX 0.330731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.3 MB LDB: TIME 210.332 LOAD: AVG 0.300597 MAX 0.330731 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3814.3 MB LDB: TIME 210.337 LOAD: AVG 0.300597 MAX 0.316685 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3814.3 MB LDB: ============== END OF LOAD BALANCING =============== 210.339 LDB: =============== DONE WITH MIGRATION ================ 210.341 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 13.4182 -382.111 35.156 -382.111 307.214 20.2975 35.156 20.2975 -227.446 GPRESSURE: 24500 24.5893 -299.298 85.2583 -299.688 340.969 42.5697 207.66 239.129 -210.045 PRESSAVG: 24500 -108.937 37.412 -6.22544 37.412 -60.0765 1.41966 -6.22544 1.41966 1.39591 GPRESSAVG: 24500 -109.404 36.38 -6.73867 39.3477 -58.9471 2.84753 -6.1889 2.42285 2.66338 TIMING: 24500 CPU: 211.439, 0.0085479/step Wall: 211.439, 0.0085479/step, 0.179268 hours remaining, 3814.300781 MB of memory in use. ENERGY: 24500 1830.1181 10541.9659 6932.5372 70.3088 -67825.0324 -600.9544 0.0000 0.0000 21877.7127 -27173.3442 309.1650 -49051.0569 -27109.6060 311.8778 31.0620 51.8376 311582.1757 -55.8725 -55.2292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 -232.5 79.8931 -197.004 79.8931 555.008 356.858 -197.004 356.858 21.1898 GPRESSURE: 25000 -95.8705 -11.2603 -249.762 -39.1126 498.529 445.003 -134.558 256.488 -113.243 PRESSAVG: 25000 -18.6327 -39.5622 21.5686 -39.5622 12.4956 18.2894 21.5686 18.2894 -15.4711 GPRESSAVG: 25000 -19.3013 -39.0994 21.2556 -39.4127 13.2617 18.9674 21.1214 18.6768 -17.8587 TIMING: 25000 CPU: 215.715, 0.00855101/step Wall: 215.715, 0.00855101/step, 0.178146 hours remaining, 3814.300781 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 1865.9960 10385.9466 6825.2372 79.2146 -67808.1842 -613.3657 0.0000 0.0000 22081.1184 -27184.0372 312.0394 -49265.1556 -27040.8674 310.6212 114.5660 96.4718 311141.3413 -7.2027 -7.9661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 -218.973 -71.2414 -275.577 -71.2414 -380.134 338.876 -275.577 338.876 198.276 GPRESSURE: 25500 -184.601 -52.1094 -194.542 190.051 -301.258 391.321 -141.401 314.697 100.942 PRESSAVG: 25500 69.92 -39.0132 -39.316 -39.0132 -1.54098 -5.03117 -39.316 -5.03117 14.4618 GPRESSAVG: 25500 68.4585 -38.2194 -38.9178 -38.271 -1.79282 -3.81963 -38.3044 -2.16253 13.4428 TIMING: 25500 CPU: 219.977, 0.00852505/step Wall: 219.977, 0.00852505/step, 0.176421 hours remaining, 3820.300781 MB of memory in use. ENERGY: 25500 1825.8650 10287.3295 6869.5187 81.7448 -67702.8479 -660.8969 0.0000 0.0000 22006.7834 -27292.5033 310.9890 -49299.2867 -27131.4855 311.0848 -133.6105 -128.3058 311753.2217 27.6136 26.7028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 223.659 LDB: ============== END OF LOAD BALANCING =============== 223.659 LDB: =============== DONE WITH MIGRATION ================ 223.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 224.005 LDB: Largest compute 128 load 0.066484 is 22.2% of average load 0.299025 LDB: Average compute 0.010260 is 3.4% of average load 0.299025 LDB: TIME 224.008 LOAD: AVG 0.299025 MAX 0.337362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.3 MB LDB: TIME 224.01 LOAD: AVG 0.299025 MAX 0.337362 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3820.3 MB LDB: TIME 224.015 LOAD: AVG 0.299025 MAX 0.315471 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3820.3 MB LDB: ============== END OF LOAD BALANCING =============== 224.017 LDB: =============== DONE WITH MIGRATION ================ 224.02 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 -289.007 -281.945 166.7 -281.945 -428.124 227.888 166.7 227.888 -281.015 GPRESSURE: 26000 -221.31 -236.864 293.274 -391.954 -379.62 179.844 371.833 42.8434 -314.551 PRESSAVG: 26000 -24.1624 -30.4573 16.871 -30.4573 -108.598 -22.6123 16.871 -22.6123 6.21924 GPRESSAVG: 26000 -24.5931 -28.6527 17.017 -29.8204 -109.079 -24.1197 13.1979 -21.685 7.5231 TIMING: 26000 CPU: 224.267, 0.00857888/step Wall: 224.267, 0.00857888/step, 0.176344 hours remaining, 3820.300781 MB of memory in use. ENERGY: 26000 1884.0845 10409.7375 6918.7146 74.2159 -67586.3269 -797.3942 0.0000 0.0000 22154.9656 -26942.0029 313.0830 -49096.9685 -26594.8782 310.3942 -332.7152 -305.1603 311621.5838 -42.1805 -42.0497 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 160.422 209.777 -482.999 209.777 190.989 -152.01 -482.999 -152.01 152.199 GPRESSURE: 26500 161.853 70.9366 -350.361 363.012 168.489 -141.542 -294.067 -327.904 170.145 PRESSAVG: 26500 -105.714 29.0879 -37.3105 29.0879 -133.788 -0.8727 -37.3105 -0.8727 -16.14 GPRESSAVG: 26500 -106.031 26.8563 -37.7968 31.3183 -134.489 -0.937635 -38.085 0.198076 -17.7692 TIMING: 26500 CPU: 228.511, 0.00848831/step Wall: 228.511, 0.00848831/step, 0.173303 hours remaining, 3820.300781 MB of memory in use. ENERGY: 26500 1835.1407 10443.0967 6865.6568 86.1363 -67730.0289 -562.7012 0.0000 0.0000 21829.7529 -27232.9468 308.4873 -49062.6997 -27129.4815 311.6413 167.8700 166.8289 312001.9690 -85.2140 -86.0965 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 461.423 -3.51885 128.1 -3.51885 -168.442 214.804 128.1 214.804 142.963 GPRESSURE: 27000 468.1 -74.2312 72.7524 -103.851 -123.555 1.69811 39.4582 -14.0346 118.258 PRESSAVG: 27000 -35.434 -8.00411 -55.1868 -8.00411 -48.6088 -24.797 -55.1868 -24.797 -2.75048 GPRESSAVG: 27000 -35.8527 -8.62883 -56.3758 -7.13596 -44.7954 -24.0518 -54.6558 -24.6168 -2.6497 TIMING: 27000 CPU: 232.752, 0.00848181/step Wall: 232.752, 0.00848181/step, 0.171992 hours remaining, 3820.300781 MB of memory in use. ENERGY: 27000 1829.0560 10424.6305 6889.2791 68.5166 -68092.0228 -485.4984 0.0000 0.0000 21886.7314 -27479.3077 309.2925 -49366.0391 -27291.2355 309.5083 145.3144 154.2677 310607.1094 -28.9311 -27.7659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 237.263 LDB: ============== END OF LOAD BALANCING =============== 237.263 LDB: =============== DONE WITH MIGRATION ================ 237.264 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 237.603 LDB: Largest compute 128 load 0.062061 is 20.8% of average load 0.299057 LDB: Average compute 0.010261 is 3.4% of average load 0.299057 LDB: TIME 237.605 LOAD: AVG 0.299057 MAX 0.323232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.3 MB LDB: TIME 237.608 LOAD: AVG 0.299057 MAX 0.323232 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3820.3 MB LDB: TIME 237.612 LOAD: AVG 0.299057 MAX 0.315358 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3820.3 MB LDB: ============== END OF LOAD BALANCING =============== 237.614 LDB: =============== DONE WITH MIGRATION ================ 237.617 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 166.512 149.658 -171.387 149.658 91.859 248.565 -171.387 248.565 273.991 GPRESSURE: 27500 309.659 -116.005 -289.07 3.88424 112.071 267.136 -163.671 262.172 207.767 PRESSAVG: 27500 0.653198 7.05815 19.6573 7.05815 -80.4681 27.8805 19.6573 27.8805 -13.5358 GPRESSAVG: 27500 0.748675 9.00835 19.9203 6.23111 -81.1608 26.1387 20.5066 27.6425 -11.5448 TIMING: 27500 CPU: 237.012, 0.00852129/step Wall: 237.012, 0.00852129/step, 0.171609 hours remaining, 3820.300781 MB of memory in use. ENERGY: 27500 1904.1207 10418.3267 6840.4116 89.9646 -67923.8912 -659.6895 0.0000 0.0000 21934.9474 -27395.8097 309.9738 -49330.7571 -27249.0178 309.8114 177.4540 209.8322 310868.7789 -31.1169 -30.6523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 -62.0127 -237.089 3.20265 -237.089 -945.348 939.58 3.20265 939.58 -486.052 GPRESSURE: 28000 35.847 -255.809 -161.107 -126.6 -874.093 646.269 14.1754 849.721 -552.401 PRESSAVG: 28000 20.3905 -3.74229 51.2454 -3.74229 -8.59292 15.3861 51.2454 15.3861 1.31087 GPRESSAVG: 28000 20.5012 -3.75986 51.2782 -3.7101 -9.60631 14.3253 49.8473 18.6883 1.56107 TIMING: 28000 CPU: 241.268, 0.00851108/step Wall: 241.268, 0.00851108/step, 0.170222 hours remaining, 3820.300781 MB of memory in use. ENERGY: 28000 1873.8177 10278.5296 6866.0489 80.7163 -67823.4787 -580.2671 0.0000 0.0000 22003.5913 -27301.0419 310.9439 -49304.6332 -27060.9416 309.6445 -497.8044 -463.5488 311457.3274 4.3695 4.1520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 378.966 -269.329 166.049 -269.329 -367.766 -180.625 166.049 -180.625 1241.16 GPRESSURE: 28500 541.496 -189.4 283.841 -212.945 -321.569 -188.191 268.67 -188.242 1084.45 PRESSAVG: 28500 99.4382 25.7689 71.3774 25.7689 -9.90506 32.1046 71.3774 32.1046 2.23191 GPRESSAVG: 28500 98.3828 27.6021 71.5925 26.2619 -8.91311 33.003 69.4734 32.2815 2.07637 TIMING: 28500 CPU: 245.503, 0.00847085/step Wall: 245.503, 0.00847085/step, 0.16824 hours remaining, 3820.300781 MB of memory in use. ENERGY: 28500 1838.7792 10284.0660 6912.8977 86.5732 -67891.8668 -521.8218 0.0000 0.0000 22061.5483 -27229.8240 311.7629 -49291.3724 -27082.4895 309.7571 417.4531 434.7924 311382.8057 30.5884 30.5154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 250.882 LDB: ============== END OF LOAD BALANCING =============== 250.883 LDB: =============== DONE WITH MIGRATION ================ 250.884 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 251.225 LDB: Largest compute 128 load 0.072101 is 24.2% of average load 0.298487 LDB: Average compute 0.010250 is 3.4% of average load 0.298487 LDB: TIME 251.229 LOAD: AVG 0.298487 MAX 0.339353 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.3 MB LDB: TIME 251.231 LOAD: AVG 0.298487 MAX 0.339353 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3820.3 MB LDB: TIME 251.237 LOAD: AVG 0.298487 MAX 0.31488 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3820.3 MB LDB: ============== END OF LOAD BALANCING =============== 251.24 LDB: =============== DONE WITH MIGRATION ================ 251.242 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 234.945 -389.535 2.05513 -389.535 38.531 -317.816 2.05513 -317.816 -539.534 GPRESSURE: 29000 133.215 -147.323 -121.063 -514.683 176.875 -393.336 95.3184 -421.011 -480.68 PRESSAVG: 29000 -56.2951 -18.6538 -12.1894 -18.6538 -103.387 -23.2477 -12.1894 -23.2477 -11.6276 GPRESSAVG: 29000 -56.5839 -18.621 -11.0421 -17.8094 -102.84 -24.2168 -10.597 -23.1146 -9.47883 TIMING: 29000 CPU: 249.806, 0.00860521/step Wall: 249.806, 0.00860521/step, 0.169714 hours remaining, 3820.300781 MB of memory in use. ENERGY: 29000 1882.1212 10372.8427 6895.8515 82.6048 -67801.5113 -616.5859 0.0000 0.0000 22078.2255 -27106.4515 311.9986 -49184.6770 -26889.4766 309.8664 -88.6861 -56.8636 311854.4661 -57.1032 -56.3009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -55.1687 -306.623 376.185 -306.623 -217.876 170.774 376.185 170.774 -365.612 GPRESSURE: 29500 -89.7233 -135.923 500.435 -376.05 -277.691 110.381 216.824 154.773 -210.572 PRESSAVG: 29500 -141.019 -16.9346 59.5904 -16.9346 -109.505 -65.4392 59.5904 -65.4392 10.2994 GPRESSAVG: 29500 -143.21 -17.2213 61.2819 -18.326 -108.971 -65.7362 59.0291 -66.0049 9.21092 TIMING: 29500 CPU: 254.071, 0.00852945/step Wall: 254.071, 0.00852945/step, 0.167035 hours remaining, 3820.300781 MB of memory in use. ENERGY: 29500 1879.3239 10226.7192 6917.7426 85.9307 -67615.5801 -616.7907 0.0000 0.0000 21912.6293 -27210.0251 309.6584 -49122.6544 -27071.1042 310.2571 -212.8856 -192.6620 313113.5066 -80.0747 -80.9901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 -466.592 224.871 -238.414 224.871 -228.758 156.18 -238.414 156.18 132.809 GPRESSURE: 30000 -390.227 -18.7685 -178.581 304.239 -207.736 -90.4802 -285.297 143.321 169.381 PRESSAVG: 30000 -21.8793 -41.0997 38.7327 -41.0997 -83.7902 -43.9135 38.7327 -43.9135 2.52171 GPRESSAVG: 30000 -24.7194 -39.8363 38.5104 -43.3101 -82.1944 -44.8408 38.1527 -44.8786 0.89931 TIMING: 30000 CPU: 258.402, 0.00866382/step Wall: 258.402, 0.00866382/step, 0.168463 hours remaining, 3820.300781 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 1896.9291 10362.8195 6859.2085 103.2227 -67643.0411 -655.6659 0.0000 0.0000 22155.8651 -26920.6622 313.0957 -49076.5273 -26657.6496 310.3073 -187.5135 -142.8606 312505.0499 -34.3826 -35.3382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -82.1499 50.0528 81.6707 50.0528 -19.6174 -245.107 81.6707 -245.107 379.264 GPRESSURE: 30500 5.67896 10.7526 105.129 22.4637 3.15907 -323.383 4.70388 -220.618 346.091 PRESSAVG: 30500 -59.6537 -33.2777 17.0933 -33.2777 -23.2008 -45.1471 17.0933 -45.1471 -6.1565 GPRESSAVG: 30500 -58.8413 -33.3818 18.0854 -33.5328 -23.957 -44.6952 17.1279 -46.9655 -7.54433 TIMING: 30500 CPU: 262.69, 0.0085759/step Wall: 262.69, 0.0085759/step, 0.165563 hours remaining, 3832.300781 MB of memory in use. ENERGY: 30500 1816.1654 10473.8349 6851.8420 78.1199 -67777.3108 -716.0686 0.0000 0.0000 21787.3189 -27486.0983 307.8876 -49273.4171 -27423.9695 311.3725 92.4988 118.3096 311274.1479 -29.6704 -30.1142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 264.665 LDB: ============== END OF LOAD BALANCING =============== 264.665 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 264.668 LDB: ============= START OF LOAD BALANCING ============== 265.012 LDB: Largest compute 128 load 0.068232 is 22.7% of average load 0.301218 LDB: Average compute 0.010266 is 3.4% of average load 0.301218 LDB: TIME 265.014 LOAD: AVG 0.301218 MAX 0.329038 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.3 MB LDB: TIME 265.017 LOAD: AVG 0.301218 MAX 0.329038 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3832.3 MB LDB: TIME 265.023 LOAD: AVG 0.301218 MAX 0.317749 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3832.3 MB LDB: ============== END OF LOAD BALANCING =============== 265.025 LDB: =============== DONE WITH MIGRATION ================ 265.028 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 -408.405 -247.85 -364.158 -247.85 -625.455 -358.569 -364.158 -358.569 123.424 GPRESSURE: 31000 -417.426 -137.201 -224.263 -138.161 -543.014 -208.549 7.523 -384.409 176.591 PRESSAVG: 31000 -31.5471 -83.1653 -64.8107 -83.1653 60.0622 2.60006 -64.8107 2.60006 10.753 GPRESSAVG: 31000 -32.804 -81.4158 -64.6347 -84.4742 60.5502 2.88905 -62.983 -0.186026 12.463 TIMING: 31000 CPU: 266.971, 0.00856206/step Wall: 266.971, 0.00856206/step, 0.164106 hours remaining, 3832.300781 MB of memory in use. ENERGY: 31000 1930.9395 10484.0936 6847.8406 93.3639 -67559.0615 -704.6100 0.0000 0.0000 21884.5147 -27022.9193 309.2611 -48907.4340 -26792.6337 310.5097 -303.4788 -261.2828 311336.3302 13.0894 13.4031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -683.83 20.9457 -216.794 20.9457 -317.311 65.806 -216.794 65.806 54.903 GPRESSURE: 31500 -687.152 152.729 -348.821 147.962 -265.842 54.3781 69.5363 262.672 120.894 PRESSAVG: 31500 -28.7858 -20.74 42.6062 -20.74 -53.2314 11.6854 42.6062 11.6854 -21.3206 GPRESSAVG: 31500 -29.7773 -21.5814 41.8833 -21.3037 -53.5469 12.1328 42.5495 11.6525 -21.1334 TIMING: 31500 CPU: 271.235, 0.00852727/step Wall: 271.235, 0.00852727/step, 0.162255 hours remaining, 3832.300781 MB of memory in use. ENERGY: 31500 1874.2152 10326.6195 6887.5790 84.3374 -67567.4256 -817.4599 0.0000 0.0000 21931.7035 -27280.4308 309.9280 -49212.1343 -27015.9474 310.4730 -315.4127 -277.3667 309635.9300 -34.4459 -34.8192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 -272.111 -186.37 -115.215 -186.37 -499.013 151.366 -115.215 151.366 -115.638 GPRESSURE: 32000 -207.005 -174.479 54.4641 -274.482 -295.7 44.9836 -149.196 201.105 -324.525 PRESSAVG: 32000 40.0819 -70.5593 52.3389 -70.5593 62.0148 31.5385 52.3389 31.5385 6.72887 GPRESSAVG: 32000 39.7813 -70.6121 52.0517 -69.7395 61.7454 29.8195 51.0989 31.6538 6.25225 TIMING: 32000 CPU: 275.5, 0.0085291/step Wall: 275.5, 0.0085291/step, 0.161105 hours remaining, 3832.300781 MB of memory in use. ENERGY: 32000 1834.9954 10343.8039 6871.7348 82.0387 -68020.2272 -539.1704 0.0000 0.0000 22091.6116 -27335.2132 312.1877 -49426.8249 -27140.5861 310.0296 -295.5873 -275.7435 310434.8983 36.2752 35.9263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 278.324 LDB: ============== END OF LOAD BALANCING =============== 278.324 LDB: =============== DONE WITH MIGRATION ================ 278.325 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 278.666 LDB: Largest compute 128 load 0.063766 is 21.2% of average load 0.301129 LDB: Average compute 0.010255 is 3.4% of average load 0.301129 LDB: TIME 278.669 LOAD: AVG 0.301129 MAX 0.333646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.3 MB LDB: TIME 278.672 LOAD: AVG 0.301129 MAX 0.333646 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3832.3 MB LDB: TIME 278.676 LOAD: AVG 0.301129 MAX 0.317621 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3832.3 MB LDB: ============== END OF LOAD BALANCING =============== 278.679 LDB: =============== DONE WITH MIGRATION ================ 278.681 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 -420.105 -75.7779 -0.0481403 -75.7779 80.2577 42.5076 -0.0481403 42.5076 -295.31 GPRESSURE: 32500 -512.424 -121.667 -11.6195 -88.6408 109.177 17.0509 -138.978 206.624 -259.027 PRESSAVG: 32500 -3.61503 -60.0982 32.5926 -60.0982 -57.9918 27.7579 32.5926 27.7579 2.13097 GPRESSAVG: 32500 -2.24971 -59.0592 31.171 -59.7315 -58.0696 26.9567 32.2743 29.4376 -0.257667 TIMING: 32500 CPU: 279.759, 0.00851794/step Wall: 279.759, 0.00851794/step, 0.159711 hours remaining, 3832.300781 MB of memory in use. ENERGY: 32500 1855.0438 10374.8906 6906.4842 81.8455 -67789.0057 -766.5252 0.0000 0.0000 21906.2024 -27431.0642 309.5676 -49337.2666 -27291.6375 310.0123 -211.7191 -220.7577 310437.9468 -19.8253 -20.1923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -209.2 -408.316 -29.1839 -408.316 235.503 -35.5952 -29.1839 -35.5952 89.8867 GPRESSURE: 33000 -157.418 -447.115 64.5028 -373.735 354.374 86.0399 92.0935 -21.8693 -10.9 PRESSAVG: 33000 -23.0725 15.3167 0.11897 15.3167 104.532 54.8729 0.11897 54.8729 20.1365 GPRESSAVG: 33000 -23.6505 14.792 0.923862 14.4114 104.868 54.8374 -0.124482 56.0385 20.2199 TIMING: 33000 CPU: 284.035, 0.00855284/step Wall: 284.035, 0.00855284/step, 0.159178 hours remaining, 3832.300781 MB of memory in use. ENERGY: 33000 1926.5468 10279.3763 6878.9877 87.9192 -67705.4432 -736.7148 0.0000 0.0000 21901.3941 -27367.9339 309.4997 -49269.3280 -27163.5477 309.1144 38.7299 62.0185 309442.3965 33.8653 33.8126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -253.536 -508.615 40.6707 -508.615 197.086 259.835 40.6707 259.835 292.207 GPRESSURE: 33500 -125.305 -320.965 102.501 -249.908 180.492 386.913 16.4316 385.416 243.885 PRESSAVG: 33500 -20.7415 18.6833 -20.6935 18.6833 -7.01279 65.1473 -20.6935 65.1473 2.20847 GPRESSAVG: 33500 -17.7309 16.824 -20.6124 17.524 -4.95978 66.3475 -21.7578 64.6209 0.967641 TIMING: 33500 CPU: 288.326, 0.00858152/step Wall: 288.326, 0.00858152/step, 0.15852 hours remaining, 3838.300781 MB of memory in use. ENERGY: 33500 1909.5715 10272.1587 6922.0795 76.7161 -67836.6611 -456.2233 0.0000 0.0000 21984.7729 -27127.5857 310.6779 -49112.3586 -26910.1308 310.0626 78.5856 99.6907 311150.8096 -8.5153 -7.2410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 291.993 LDB: ============== END OF LOAD BALANCING =============== 291.993 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 291.996 LDB: ============= START OF LOAD BALANCING ============== 292.336 LDB: Largest compute 128 load 0.061626 is 20.5% of average load 0.300891 LDB: Average compute 0.010252 is 3.4% of average load 0.300891 LDB: TIME 292.338 LOAD: AVG 0.300891 MAX 0.328328 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.3 MB LDB: TIME 292.341 LOAD: AVG 0.300891 MAX 0.328328 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3838.3 MB LDB: TIME 292.346 LOAD: AVG 0.300891 MAX 0.317379 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3838.3 MB LDB: ============== END OF LOAD BALANCING =============== 292.349 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 292.352 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 213.268 111.274 400.319 111.274 482.35 14.0599 400.319 14.0599 209.723 GPRESSURE: 34000 302.78 86.328 464.455 -202.106 512.268 -40.5496 268.6 -89.0699 186.474 PRESSAVG: 34000 64.8368 -26.9194 39.9185 -26.9194 170.695 76.3947 39.9185 76.3947 8.58511 GPRESSAVG: 34000 63.5444 -27.8766 41.6367 -26.2976 170.476 76.7074 39.5615 77.1401 7.33072 TIMING: 34000 CPU: 292.596, 0.00853964/step Wall: 292.596, 0.00853964/step, 0.15656 hours remaining, 3838.300781 MB of memory in use. ENERGY: 34000 1827.1989 10253.7400 6905.1377 78.4915 -67743.0388 -604.0730 0.0000 0.0000 22147.2400 -27135.3038 312.9738 -49282.5438 -26943.2882 311.2340 301.7802 333.8403 311232.9127 81.3724 80.4505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 97.9171 96.8115 240.912 96.8115 172.256 -26.0528 240.912 -26.0528 98.6152 GPRESSURE: 34500 148.781 -72.4995 175.61 258.049 53.0285 -91.3729 337.1 149.402 258.55 PRESSAVG: 34500 71.4326 -50.1473 -13.5271 -50.1473 31.4972 5.49352 -13.5271 5.49352 14.5108 GPRESSAVG: 34500 71.34 -50.8184 -13.0945 -50.2093 30.9653 5.95809 -14.1572 5.1465 12.9965 TIMING: 34500 CPU: 296.86, 0.00852856/step Wall: 296.86, 0.00852856/step, 0.155172 hours remaining, 3850.300781 MB of memory in use. ENERGY: 34500 1817.6939 10466.3343 6972.2053 88.0569 -67706.5589 -688.5342 0.0000 0.0000 22092.3710 -26958.4317 312.1985 -49050.8027 -26600.8229 310.4943 122.9293 153.4531 311755.3210 39.1469 38.4339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 -539.49 -355.317 134.249 -355.317 25.3285 18.9016 134.249 18.9016 -494.751 GPRESSURE: 35000 -342.397 -306.452 211.078 -311.293 -97.0646 15.4095 202.041 -75.8491 -429.801 PRESSAVG: 35000 8.07918 2.81738 7.08491 2.81738 -0.204549 -16.5198 7.08491 -16.5198 -5.1747 GPRESSAVG: 35000 8.53202 1.80494 3.4042 1.43331 2.20374 -16.6249 9.64225 -14.9521 -3.3168 TIMING: 35000 CPU: 301.134, 0.00854814/step Wall: 301.134, 0.00854814/step, 0.154341 hours remaining, 3850.300781 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 1881.1330 10260.3008 6911.4505 83.2023 -67723.0799 -667.9788 0.0000 0.0000 21981.8416 -27273.1305 310.6365 -49254.9721 -27119.6691 310.4809 -336.3041 -289.7543 310675.3634 0.9000 2.4730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 305.679 LDB: ============== END OF LOAD BALANCING =============== 305.679 LDB: =============== DONE WITH MIGRATION ================ 305.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 306.018 LDB: Largest compute 128 load 0.057793 is 19.3% of average load 0.299142 LDB: Average compute 0.010278 is 3.4% of average load 0.299142 LDB: TIME 306.021 LOAD: AVG 0.299142 MAX 0.330922 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.3 MB LDB: TIME 306.023 LOAD: AVG 0.299142 MAX 0.330922 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3850.3 MB LDB: TIME 306.026 LOAD: AVG 0.299142 MAX 0.315569 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3850.3 MB LDB: ============== END OF LOAD BALANCING =============== 306.028 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 306.031 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 -605.833 -212.584 -159.168 -212.584 -471.149 -64.2151 -159.168 -64.2151 163.092 GPRESSURE: 35500 -717.221 -86.704 -86.926 -289.39 -269.944 0.636547 -189.398 -62.9924 159.974 PRESSAVG: 35500 3.0235 -37.2311 -26.617 -37.2311 -81.9669 -5.90113 -26.617 -5.90113 -2.9987 GPRESSAVG: 35500 1.85799 -35.0045 -25.8517 -34.818 -80.2881 -5.00823 -26.0545 -5.16072 -4.56305 TIMING: 35500 CPU: 305.424, 0.0085805/step Wall: 305.424, 0.0085805/step, 0.153734 hours remaining, 3850.300781 MB of memory in use. ENERGY: 35500 1865.5995 10300.6838 6894.8638 79.5065 -67605.6907 -697.5945 0.0000 0.0000 22159.8896 -27002.7419 313.1526 -49162.6315 -26702.6127 310.0133 -304.6299 -275.7304 311317.0096 -27.3140 -27.6644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 217.851 -179.754 -28.8349 -179.754 293.631 77.0771 -28.8349 77.0771 665.832 GPRESSURE: 36000 226.317 -82.1247 -255.467 -165.361 344.657 206.551 26.9298 -25.7378 606.025 PRESSAVG: 36000 -37.6034 -16.6073 -21.0889 -16.6073 -51.1171 -17.1275 -21.0889 -17.1275 -11.9719 GPRESSAVG: 36000 -35.7657 -17.9979 -22.8229 -14.908 -50.3921 -18.8876 -21.5537 -14.9323 -12.2208 TIMING: 36000 CPU: 309.686, 0.00852423/step Wall: 309.686, 0.00852423/step, 0.151542 hours remaining, 3850.300781 MB of memory in use. ENERGY: 36000 1839.0621 10407.3469 6894.1457 78.5045 -67360.8363 -906.2603 0.0000 0.0000 22123.9656 -26924.0719 312.6449 -49048.0375 -26646.1511 311.3641 392.4381 392.3331 310135.8914 -33.5641 -32.7929 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 861.989 -281.678 -220.378 -281.678 259.738 -151.95 -220.378 -151.95 250.71 GPRESSURE: 36500 671.191 -385.7 -178.716 -241.609 236.761 -23.9458 -66.7699 -254.191 510.688 PRESSAVG: 36500 14.4153 -41.7844 -26.485 -41.7844 -53.4361 -45.5081 -26.485 -45.5081 -3.52564 GPRESSAVG: 36500 15.4068 -43.901 -25.7147 -41.3159 -51.5079 -44.583 -26.2189 -45.1068 -2.11211 TIMING: 36500 CPU: 313.968, 0.00856409/step Wall: 313.968, 0.00856409/step, 0.151061 hours remaining, 3850.300781 MB of memory in use. ENERGY: 36500 1822.5966 10253.0886 6837.5750 75.9263 -67918.2205 -460.4684 0.0000 0.0000 22053.8485 -27335.6540 311.6541 -49389.5024 -27116.9473 309.6963 457.4791 472.8797 310919.1392 -14.1821 -12.7378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 319.368 LDB: ============== END OF LOAD BALANCING =============== 319.368 LDB: =============== DONE WITH MIGRATION ================ 319.369 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 319.71 LDB: Largest compute 128 load 0.050559 is 16.9% of average load 0.299463 LDB: Average compute 0.010281 is 3.4% of average load 0.299463 LDB: TIME 319.713 LOAD: AVG 0.299463 MAX 0.330568 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.3 MB LDB: TIME 319.715 LOAD: AVG 0.299463 MAX 0.330568 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3850.3 MB LDB: TIME 319.72 LOAD: AVG 0.299463 MAX 0.315886 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3850.3 MB LDB: ============== END OF LOAD BALANCING =============== 319.723 LDB: =============== DONE WITH MIGRATION ================ 319.725 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 -752.331 -21.0901 155.889 -21.0901 -289.418 155.787 155.889 155.787 -801.342 GPRESSURE: 37000 -612.391 -37.125 53.1525 -278.695 -205.171 27.9601 5.52467 -120.418 -917.624 PRESSAVG: 37000 -69.7491 -34.2059 -44.4044 -34.2059 -69.3381 -83.762 -44.4044 -83.762 -5.38918 GPRESSAVG: 37000 -67.5709 -32.1825 -46.4311 -32.9189 -70.2109 -83.6574 -42.2359 -83.033 -5.91909 TIMING: 37000 CPU: 318.266, 0.00859618/step Wall: 318.266, 0.00859618/step, 0.150433 hours remaining, 3850.300781 MB of memory in use. ENERGY: 37000 1903.5128 10377.0375 6877.4670 82.2988 -67681.1704 -779.0955 0.0000 0.0000 22015.1803 -27204.7695 311.1076 -49219.9498 -27057.0548 309.7639 -614.3635 -578.3952 310605.6928 -48.1588 -47.9003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 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 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 51.5319 138.786 438.995 138.786 145.494 -478.278 438.995 -478.278 502.473 GPRESSURE: 37500 89.5717 207.392 312.637 128.694 75.8877 -350.992 380.683 -358.217 544.532 PRESSAVG: 37500 -48.7825 -10.08 -16.6309 -10.08 -15.2471 11.3022 -16.6309 11.3022 11.9554 GPRESSAVG: 37500 -48.2754 -8.63765 -15.4473 -9.78239 -17.2145 9.2834 -14.0771 13.5486 10.6282 TIMING: 37500 CPU: 322.523, 0.00851387/step Wall: 322.523, 0.00851387/step, 0.14781 hours remaining, 3850.300781 MB of memory in use. ENERGY: 37500 1841.6143 10471.2394 6872.7180 82.7921 -67656.9269 -673.2017 0.0000 0.0000 22236.7060 -26825.0589 314.2381 -49061.7649 -26549.1329 310.8714 233.1661 236.6638 311602.1612 -17.3580 -18.2872 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 -235.29 353.86 -242.416 353.86 691.084 -335.781 -242.416 -335.781 295.859 GPRESSURE: 38000 -186.863 197.88 -94.0767 562.85 739.123 -327.324 -466.96 -418.066 191.665 PRESSAVG: 38000 -90.6357 -32.6287 -58.425 -32.6287 37.3469 -58.7537 -58.425 -58.7537 -3.70357 GPRESSAVG: 38000 -90.5744 -34.1812 -56.9776 -32.4603 37.4206 -58.0632 -61.2941 -57.1257 -4.80567 TIMING: 38000 CPU: 326.808, 0.0085689/step Wall: 326.808, 0.0085689/step, 0.147576 hours remaining, 3850.300781 MB of memory in use. ENERGY: 38000 1889.2024 10411.4114 6940.7144 80.9487 -67803.9387 -616.4893 0.0000 0.0000 21926.0473 -27172.1038 309.8480 -49098.1511 -27047.5649 312.4413 250.5511 247.9750 310688.1273 -18.9975 -19.3198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -316.688 47.0061 -33.1455 47.0061 -250.73 -239.157 -33.1455 -239.157 -273.915 GPRESSURE: 38500 -338.108 -130.599 -132.782 -90.5746 -259.725 -414.957 -98.8506 -84.3947 -324.676 PRESSAVG: 38500 -80.5919 24.1475 -47.3249 24.1475 42.6121 -12.6762 -47.3249 -12.6762 -5.97511 GPRESSAVG: 38500 -80.1648 24.1 -47.5479 24.6636 42.4826 -13.5303 -45.848 -12.9447 -6.07578 TIMING: 38500 CPU: 331.074, 0.0085326/step Wall: 331.074, 0.0085326/step, 0.145765 hours remaining, 3850.300781 MB of memory in use. ENERGY: 38500 1896.7507 10276.6071 6906.1123 80.7873 -67689.0344 -701.3230 0.0000 0.0000 21740.9413 -27489.1587 307.2322 -49230.1000 -27509.3912 311.0618 -280.4442 -307.5028 310862.1273 -14.6516 -14.5860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 333.053 LDB: ============== END OF LOAD BALANCING =============== 333.053 LDB: =============== DONE WITH MIGRATION ================ 333.054 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 333.394 LDB: Largest compute 128 load 0.062315 is 20.8% of average load 0.300024 LDB: Average compute 0.010268 is 3.4% of average load 0.300024 LDB: TIME 333.397 LOAD: AVG 0.300024 MAX 0.329946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.3 MB LDB: TIME 333.399 LOAD: AVG 0.300024 MAX 0.329946 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3850.3 MB LDB: TIME 333.404 LOAD: AVG 0.300024 MAX 0.316465 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3850.3 MB LDB: ============== END OF LOAD BALANCING =============== 333.406 LDB: =============== DONE WITH MIGRATION ================ 333.409 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 258.278 177.09 144.669 177.09 266.595 22.0027 144.669 22.0027 477.229 GPRESSURE: 39000 245.974 73.7604 135.823 112.857 311.844 -84.5766 96.1855 138.291 485.075 PRESSAVG: 39000 -22.5927 41.8582 -37.5226 41.8582 -4.71981 78.8481 -37.5226 78.8481 4.35056 GPRESSAVG: 39000 -21.0734 40.2407 -39.0555 43.7771 -3.7264 77.9433 -38.1816 79.5582 3.15698 TIMING: 39000 CPU: 335.36, 0.00857109/step Wall: 335.36, 0.00857109/step, 0.145232 hours remaining, 3850.300781 MB of memory in use. ENERGY: 39000 1868.5733 10243.6424 6873.4647 74.8740 -67881.2412 -644.9445 0.0000 0.0000 21940.0596 -27525.5716 310.0461 -49465.6313 -27350.1024 308.8023 334.0341 347.6313 310704.7690 -7.6540 -7.2143 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 -626.158 24.8238 -179.601 24.8238 -147.538 153.942 -179.601 153.942 -18.8423 GPRESSURE: 39500 -662.06 -18.4736 -174.804 57.437 -93.5375 81.5474 -65.9117 137.95 -51.234 PRESSAVG: 39500 1.30311 23.8311 16.1598 23.8311 -41.7557 14.6058 16.1598 14.6058 10.3628 GPRESSAVG: 39500 3.0562 24.2309 16.5761 22.3188 -40.5748 12.9168 14.4532 13.493 10.6847 TIMING: 39500 CPU: 339.678, 0.00863687/step Wall: 339.678, 0.00863687/step, 0.145147 hours remaining, 3850.300781 MB of memory in use. ENERGY: 39500 1874.1345 10291.7349 6885.5656 90.6193 -67717.5980 -740.6088 0.0000 0.0000 21818.7599 -27497.3926 308.3319 -49316.1525 -27433.6890 309.9270 -264.1794 -268.9439 311373.3333 -10.0299 -8.9446 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 -613.888 -451.118 270.563 -451.118 212.102 -285.436 270.563 -285.436 -92.2196 GPRESSURE: 40000 -623.306 -287.053 179.003 -411.087 362.886 -284.905 282.372 -33.4049 -71.2604 PRESSAVG: 40000 -30.901 -34.5097 -3.46711 -34.5097 21.248 44.3131 -3.46711 44.3131 -10.0763 GPRESSAVG: 40000 -29.4381 -34.339 -3.30268 -35.0346 21.2703 47.378 -5.5172 41.7647 -9.25949 TIMING: 40000 CPU: 343.936, 0.00851506/step Wall: 343.936, 0.00851506/step, 0.141918 hours remaining, 3850.300781 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 1816.8396 10331.0761 6867.1334 89.7425 -67971.9573 -551.1833 0.0000 0.0000 22022.8475 -27395.5015 311.2160 -49418.3489 -27163.7468 309.1168 -164.6684 -110.5601 310941.4572 -6.5764 -5.8091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 346.765 LDB: ============== END OF LOAD BALANCING =============== 346.765 LDB: =============== DONE WITH MIGRATION ================ 346.767 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 347.111 LDB: Largest compute 128 load 0.055225 is 18.4% of average load 0.299335 LDB: Average compute 0.010227 is 3.4% of average load 0.299335 LDB: TIME 347.114 LOAD: AVG 0.299335 MAX 0.327715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.3 MB LDB: TIME 347.116 LOAD: AVG 0.299335 MAX 0.327715 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3850.3 MB LDB: TIME 347.121 LOAD: AVG 0.299335 MAX 0.315706 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3850.3 MB LDB: ============== END OF LOAD BALANCING =============== 347.124 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 347.127 REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 248.592 280.718 89.0099 280.718 -250.608 -15.0896 89.0099 -15.0896 219.338 GPRESSURE: 40500 176.939 307.439 50.8776 114.797 -155.558 -9.73347 191.941 9.39237 289.299 PRESSAVG: 40500 13.9554 -45.0922 1.13129 -45.0922 19.0409 -60.3694 1.13129 -60.3694 4.40269 GPRESSAVG: 40500 12.0615 -43.8768 0.535855 -42.6976 19.9218 -60.5573 0.656493 -60.0786 5.49595 TIMING: 40500 CPU: 348.21, 0.00854811/step Wall: 348.21, 0.00854811/step, 0.141281 hours remaining, 3850.300781 MB of memory in use. ENERGY: 40500 1861.7874 10287.3363 6891.4263 82.8561 -67663.8767 -683.9410 0.0000 0.0000 22064.8767 -27159.5349 311.8099 -49224.4116 -26981.7062 309.5440 72.4407 103.5599 310751.6397 12.4663 12.4931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 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 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 368.292 -480.17 -183.28 -480.17 219.243 402.866 -183.28 402.866 821.17 GPRESSURE: 41000 347.316 -625.735 -42.9011 -359.139 378.104 450.271 -102.975 150.449 713.157 PRESSAVG: 41000 14.8248 -91.0103 64.8762 -91.0103 48.967 13.7865 64.8762 13.7865 5.31014 GPRESSAVG: 41000 14.9179 -89.6279 64.5613 -92.5511 48.2921 15.1709 65.722 12.7086 4.83295 TIMING: 41000 CPU: 352.705, 0.00899078/step Wall: 352.705, 0.00899078/step, 0.147349 hours remaining, 3850.300781 MB of memory in use. ENERGY: 41000 1868.2078 10328.0991 6890.3066 77.5040 -67725.5373 -629.6701 0.0000 0.0000 21860.9904 -27330.0996 308.9287 -49191.0900 -27186.8763 310.5343 469.5684 479.5258 310940.6495 23.0340 22.6810 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 164.746 -36.1374 99.5445 -36.1374 -702.306 -221.014 99.5445 -221.014 -488.364 GPRESSURE: 41500 216.047 -34.6399 32.6369 90.1625 -800.944 -138.823 4.78497 -295.353 -412.959 PRESSAVG: 41500 -71.8411 -45.9602 -27.5418 -45.9602 -6.1777 -12.6631 -27.5418 -12.6631 16.9996 GPRESSAVG: 41500 -75.6063 -46.0564 -28.8904 -47.7097 -8.37649 -12.7944 -27.6038 -12.4511 18.2833 TIMING: 41500 CPU: 357.025, 0.00864071/step Wall: 357.025, 0.00864071/step, 0.140411 hours remaining, 3850.300781 MB of memory in use. ENERGY: 41500 1837.8960 10219.0535 6914.3211 86.1652 -67658.0748 -872.9466 0.0000 0.0000 21834.0116 -27639.5740 308.5474 -49473.5856 -27608.6504 309.8824 -341.9745 -332.6189 311380.2156 -20.3397 -21.8998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 360.757 LDB: ============== END OF LOAD BALANCING =============== 360.757 LDB: =============== DONE WITH MIGRATION ================ 360.758 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 361.107 LDB: Largest compute 128 load 0.062968 is 20.9% of average load 0.301192 LDB: Average compute 0.010251 is 3.4% of average load 0.301192 LDB: TIME 361.11 LOAD: AVG 0.301192 MAX 0.33558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.3 MB LDB: TIME 361.112 LOAD: AVG 0.301192 MAX 0.33558 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3850.3 MB LDB: TIME 361.117 LOAD: AVG 0.301192 MAX 0.317617 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3850.3 MB LDB: ============== END OF LOAD BALANCING =============== 361.12 LDB: =============== DONE WITH MIGRATION ================ 361.122 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 -14.9512 76.2435 272.211 76.2435 359.563 -71.8247 272.211 -71.8247 -930.7 GPRESSURE: 42000 -36.926 -98.0192 291.826 56.3556 243.604 140.83 247.5 -77.5685 -735.81 PRESSAVG: 42000 -112.74 8.78446 -38.8388 8.78446 65.2451 42.0767 -38.8388 42.0767 -11.7751 GPRESSAVG: 42000 -113.706 10.6922 -39.6582 7.36021 64.0082 40.1862 -38.1744 42.1263 -10.8086 TIMING: 42000 CPU: 361.359, 0.00866786/step Wall: 361.359, 0.00866786/step, 0.139649 hours remaining, 3850.300781 MB of memory in use. ENERGY: 42000 1917.0350 10439.8553 6914.2857 78.7507 -67645.7015 -690.9125 0.0000 0.0000 21826.0391 -27160.6480 308.4348 -48986.6872 -26992.5164 309.3565 -195.3628 -176.3775 311016.9802 -19.7567 -20.1686 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 63.6663 159.78 306.933 159.78 -18.8448 -192.468 306.933 -192.468 57.1735 GPRESSURE: 42500 162.635 140.352 397.217 100.148 -69.8786 -160.359 280.716 -241.318 -47.5145 PRESSAVG: 42500 -13.4286 14.592 68.8727 14.592 43.8053 -31.8725 68.8727 -31.8725 15.6926 GPRESSAVG: 42500 -11.5301 14.4884 71.3993 14.513 44.0527 -32.3888 67.4829 -29.5052 16.3417 TIMING: 42500 CPU: 365.623, 0.00852665/step Wall: 365.623, 0.00852666/step, 0.13619 hours remaining, 3850.300781 MB of memory in use. ENERGY: 42500 1886.8159 10290.9348 6913.9781 98.1179 -67519.3794 -800.2006 0.0000 0.0000 21947.1046 -27182.6287 310.1456 -49129.7332 -27036.6756 311.9518 33.9983 15.0808 310036.6355 15.3564 16.2881 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 278.532 303.649 -103.908 303.649 -47.4625 327.841 -103.908 327.841 129.205 GPRESSURE: 43000 345.64 359.896 -51.6251 121.723 -110.493 166.465 -54.5169 502.448 140.935 PRESSAVG: 43000 7.67649 15.7961 -9.57205 15.7961 116.33 -14.015 -9.57205 -14.015 -11.5889 GPRESSAVG: 43000 5.94995 17.0541 -8.51447 16.8757 117.008 -14.9831 -11.6432 -15.9209 -12.5309 TIMING: 43000 CPU: 369.914, 0.00858181/step Wall: 369.914, 0.00858181/step, 0.135879 hours remaining, 3850.300781 MB of memory in use. ENERGY: 43000 1863.0014 10322.3512 6946.9616 78.9805 -67725.7724 -738.4666 0.0000 0.0000 22271.9277 -26981.0166 314.7359 -49252.9443 -26664.7897 310.3534 120.0915 125.3607 309533.0213 37.4725 36.8090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 374.445 LDB: ============== END OF LOAD BALANCING =============== 374.445 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 374.448 LDB: ============= START OF LOAD BALANCING ============== 374.787 LDB: Largest compute 128 load 0.067554 is 22.5% of average load 0.300111 LDB: Average compute 0.010309 is 3.4% of average load 0.300111 LDB: TIME 374.79 LOAD: AVG 0.300111 MAX 0.325142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.3 MB LDB: TIME 374.792 LOAD: AVG 0.300111 MAX 0.325142 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3862.3 MB LDB: TIME 374.796 LOAD: AVG 0.300111 MAX 0.31656 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3862.3 MB LDB: ============== END OF LOAD BALANCING =============== 374.799 LDB: =============== DONE WITH MIGRATION ================ 374.801 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 -220.197 215.672 -152.749 215.672 -225.64 -276.546 -152.749 -276.546 -142.844 GPRESSURE: 43500 -77.3715 127.453 -215.078 289.784 -221.697 -230.393 -186.717 -415.63 -268.954 PRESSAVG: 43500 -35.0994 -3.05276 -23.5418 -3.05276 80.2122 -20.6868 -23.5418 -20.6868 -0.783435 GPRESSAVG: 43500 -34.7603 -3.17983 -23.2439 -5.12081 78.0007 -19.7384 -25.6398 -23.1111 1.02337 TIMING: 43500 CPU: 374.232, 0.0086378/step Wall: 374.232, 0.0086378/step, 0.135565 hours remaining, 3862.300781 MB of memory in use. ENERGY: 43500 1886.7548 10345.8259 6933.6785 76.8613 -67832.5226 -612.3534 0.0000 0.0000 21956.0972 -27245.6583 310.2727 -49201.7555 -27101.6146 310.2843 -196.2271 -189.3409 310598.9258 14.7765 14.7546 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 -527.731 686.203 -60.0159 686.203 237.525 -209.862 -60.0159 -209.862 727.389 GPRESSURE: 44000 -387.654 473.865 -149.781 711.7 164.703 -267.526 -30.6172 -4.63801 682.665 PRESSAVG: 44000 -103.935 -18.9044 -37.1865 -18.9044 10.2095 -45.2181 -37.1865 -45.2181 2.214 GPRESSAVG: 44000 -101.725 -19.7058 -38.4578 -19.1471 8.6917 -46.0324 -34.2522 -44.3573 2.63815 TIMING: 44000 CPU: 378.51, 0.008556/step Wall: 378.51, 0.008556/step, 0.133093 hours remaining, 3862.300781 MB of memory in use. ENERGY: 44000 1856.9754 10385.4914 6963.6956 84.0764 -67667.8573 -639.4243 0.0000 0.0000 21899.1072 -27117.9356 309.4673 -49017.0428 -26940.7369 311.2543 145.7275 153.2380 311603.2847 -30.5038 -30.1318 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 -1.97626 -178.383 -29.2276 -178.383 -423.976 -169.719 -29.2276 -169.719 -424.383 GPRESSURE: 44500 14.8996 3.79307 22.7654 -400.865 -435.127 -112.621 -230.953 -194.485 -334.217 PRESSAVG: 44500 -102.485 -15.959 6.00713 -15.959 -65.1926 -4.94867 6.00713 -4.94867 -1.3092 GPRESSAVG: 44500 -101.91 -17.3447 5.07279 -14.947 -66.5536 -6.93567 4.31353 -5.57153 0.284442 TIMING: 44500 CPU: 382.771, 0.00852052/step Wall: 382.771, 0.00852052/step, 0.131358 hours remaining, 3862.300781 MB of memory in use. ENERGY: 44500 1863.7734 10196.3692 6923.3872 77.1811 -67844.4105 -709.5994 0.0000 0.0000 21844.2327 -27649.0663 308.6919 -49493.2990 -27559.3047 310.1348 -283.4449 -251.4816 309980.1333 -56.3289 -56.0596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 388.171 LDB: ============== END OF LOAD BALANCING =============== 388.171 LDB: =============== DONE WITH MIGRATION ================ 388.172 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 388.518 LDB: Largest compute 128 load 0.059311 is 19.7% of average load 0.301651 LDB: Average compute 0.010287 is 3.4% of average load 0.301651 LDB: TIME 388.521 LOAD: AVG 0.301651 MAX 0.330938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.3 MB LDB: TIME 388.524 LOAD: AVG 0.301651 MAX 0.330938 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3862.3 MB LDB: TIME 388.529 LOAD: AVG 0.301651 MAX 0.318056 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3862.3 MB LDB: ============== END OF LOAD BALANCING =============== 388.532 LDB: =============== DONE WITH MIGRATION ================ 388.534 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 -51.4325 293.039 318.337 293.039 -343.684 354.008 318.337 354.008 311.596 GPRESSURE: 45000 203.122 -55.319 101.258 295.085 -378.668 178.871 482.352 129.166 217.724 PRESSAVG: 45000 -52.4497 17.0955 -57.227 17.0955 -29.7509 16.7126 -57.227 16.7126 -13.0122 GPRESSAVG: 45000 -51.139 14.1026 -58.0304 16.9101 -29.5553 16.3814 -53.5694 14.4285 -12.6586 TIMING: 45000 CPU: 387.092, 0.0086417/step Wall: 387.092, 0.0086417/step, 0.132026 hours remaining, 3862.300781 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 1830.4953 10371.3622 6922.9326 88.3278 -67822.8041 -730.7782 0.0000 0.0000 22041.7448 -27298.7196 311.4830 -49340.4644 -27044.2702 308.2874 -27.8401 14.0591 310748.1988 -31.7376 -31.1176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 370.704 -121.105 72.1787 -121.105 446.135 289.574 72.1787 289.574 386.529 GPRESSURE: 45500 348.784 200.789 -128.8 -62.2341 346.569 247.23 2.96117 354.997 467.891 PRESSAVG: 45500 21.0998 43.3358 -0.896533 43.3358 52.6531 42.979 -0.896533 42.979 5.82305 GPRESSAVG: 45500 19.56 44.1264 -1.94143 42.8303 50.0916 43.8075 0.26104 42.6733 7.81011 TIMING: 45500 CPU: 391.394, 0.00860543/step Wall: 391.394, 0.00860543/step, 0.130277 hours remaining, 3862.300781 MB of memory in use. ENERGY: 45500 1877.1933 10316.0124 6873.2248 89.7297 -68160.3200 -547.5240 0.0000 0.0000 21739.4470 -27812.2367 307.2111 -49551.6838 -27725.3317 309.7422 401.1228 387.7480 309354.1587 26.5253 25.8206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 178.181 292.166 427.277 292.166 189.274 124.38 427.277 124.38 216.872 GPRESSURE: 46000 197.932 220.41 264.98 149.487 306.204 174.52 318.978 -78.7037 194.895 PRESSAVG: 46000 -51.3138 -26.9053 -29.379 -26.9053 57.0723 -4.93162 -29.379 -4.93162 7.59472 GPRESSAVG: 46000 -51.5382 -25.0143 -29.5449 -26.3949 56.886 -4.68179 -26.3678 -4.76443 8.1093 TIMING: 46000 CPU: 395.72, 0.00865085/step Wall: 395.72, 0.00865084/step, 0.129763 hours remaining, 3862.300781 MB of memory in use. ENERGY: 46000 1885.6878 10334.9047 6951.8932 89.3492 -67889.7580 -788.4561 0.0000 0.0000 21973.1686 -27443.2108 310.5139 -49416.3793 -27131.8053 308.0044 194.7757 233.0102 308449.9862 4.4511 4.4857 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 -267.077 -12.5601 -454.628 -12.5601 190.773 -59.7097 -454.628 -59.7097 -402.025 GPRESSURE: 46500 -278.175 -169.998 -509.835 -72.8956 93.6554 -41.7221 -229.031 -236.669 -295.083 PRESSAVG: 46500 87.476 -16.201 -33.14 -16.201 99.1059 14.4674 -33.14 14.4674 -4.21067 GPRESSAVG: 46500 85.704 -14.2863 -32.079 -18.4362 98.2154 14.2068 -32.0942 16.0378 -3.13726 TIMING: 46500 CPU: 400.055, 0.00867131/step Wall: 400.055, 0.00867131/step, 0.128865 hours remaining, 3862.300781 MB of memory in use. ENERGY: 46500 1884.8244 10282.2291 6960.6255 76.8472 -67969.1535 -457.1251 0.0000 0.0000 21881.8163 -27339.9361 309.2230 -49221.7524 -27144.7552 310.2471 -159.4430 -159.8676 310024.6002 60.7904 60.2607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 402.066 LDB: ============== END OF LOAD BALANCING =============== 402.066 LDB: =============== DONE WITH MIGRATION ================ 402.067 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 402.409 LDB: Largest compute 128 load 0.070371 is 23.4% of average load 0.300550 LDB: Average compute 0.010283 is 3.4% of average load 0.300550 LDB: TIME 402.412 LOAD: AVG 0.30055 MAX 0.335567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.3 MB LDB: TIME 402.414 LOAD: AVG 0.30055 MAX 0.335567 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3862.3 MB LDB: TIME 402.418 LOAD: AVG 0.30055 MAX 0.31687 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3862.3 MB LDB: ============== END OF LOAD BALANCING =============== 402.42 LDB: =============== DONE WITH MIGRATION ================ 402.423 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 -560.53 10.1476 -44.0789 10.1476 -176.093 455.447 -44.0789 455.447 -518.323 GPRESSURE: 47000 -402 -156.147 -41.6403 14.4049 -193.335 316.672 -83.6798 357.034 -545.242 PRESSAVG: 47000 -25.1274 -1.64559 -29.7867 -1.64559 24.5882 33.9351 -29.7867 33.9351 6.83964 GPRESSAVG: 47000 -25.2289 -1.02216 -30.9436 1.90562 24.5228 32.827 -27.8107 35.6913 5.23321 TIMING: 47000 CPU: 404.398, 0.0086857/step Wall: 404.398, 0.00868571/step, 0.127873 hours remaining, 3862.300781 MB of memory in use. ENERGY: 47000 1855.0380 10288.5894 6931.0276 102.0196 -67772.4985 -698.8172 0.0000 0.0000 21884.8146 -27409.8265 309.2654 -49294.6411 -27177.6468 309.4727 -418.3152 -380.1923 310373.8637 2.1001 1.5090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 -38.6039 -343.552 -2.73794 -343.552 -367.379 3.24922 -2.73794 3.24922 -213.813 GPRESSURE: 47500 51.2475 -416.854 136.018 -142.001 -236.978 29.7935 27.8803 -106.008 -373.84 PRESSAVG: 47500 -50.1937 3.57623 -33.7974 3.57623 15.8184 39.1008 -33.7974 39.1008 -6.63985 GPRESSAVG: 47500 -50.5919 5.1825 -33.0283 2.80456 17.0482 41.532 -34.2995 38.2652 -5.8297 TIMING: 47500 CPU: 408.667, 0.00853796/step Wall: 408.667, 0.00853796/step, 0.124512 hours remaining, 3862.300781 MB of memory in use. ENERGY: 47500 1854.6464 10327.4393 6946.8667 73.4220 -67674.2291 -717.2991 0.0000 0.0000 21878.6712 -27310.4827 309.1785 -49189.1538 -27174.1640 310.0346 -206.5986 -186.5236 310024.9163 -13.6717 -13.1245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 171.698 203.32 -391.195 203.32 -80.601 -60.5786 -391.195 -60.5786 311.955 GPRESSURE: 48000 290.75 199.506 -446.707 247.247 65.6237 -131.814 -424.778 -73.7677 88.5999 PRESSAVG: 48000 52.7564 -23.1463 -8.79411 -23.1463 126.384 5.05748 -8.79411 5.05748 9.86836 GPRESSAVG: 48000 50.5472 -23.6474 -9.14488 -23.55 125.763 5.58462 -9.49334 6.45875 10.7572 TIMING: 48000 CPU: 412.942, 0.00855032/step Wall: 412.942, 0.00855032/step, 0.123505 hours remaining, 3862.300781 MB of memory in use. ENERGY: 48000 1873.6475 10173.4300 6894.3476 79.9967 -67955.8307 -566.0367 0.0000 0.0000 22043.7456 -27456.7002 311.5113 -49500.4457 -27237.4366 309.5974 134.3506 148.3244 309869.2642 63.0029 62.3557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 415.778 LDB: ============== END OF LOAD BALANCING =============== 415.779 LDB: =============== DONE WITH MIGRATION ================ 415.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 416.124 LDB: Largest compute 128 load 0.062759 is 20.9% of average load 0.300865 LDB: Average compute 0.010318 is 3.4% of average load 0.300865 LDB: TIME 416.128 LOAD: AVG 0.300865 MAX 0.329489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.3 MB LDB: TIME 416.13 LOAD: AVG 0.300865 MAX 0.329489 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3862.3 MB LDB: TIME 416.133 LOAD: AVG 0.300865 MAX 0.317058 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3862.3 MB LDB: ============== END OF LOAD BALANCING =============== 416.136 LDB: =============== DONE WITH MIGRATION ================ 416.138 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 -408.736 188.814 82.0926 188.814 -422.116 170.886 82.0926 170.886 -560.597 GPRESSURE: 48500 -434.672 48.3167 45.927 30.4372 -474.601 101.017 204.34 419.28 -376.157 PRESSAVG: 48500 134.013 -33.1794 19.1881 -33.1794 19.8226 -9.30081 19.1881 -9.30081 -5.7134 GPRESSAVG: 48500 136.19 -32.049 20.3938 -32.5028 20.1361 -8.76687 16.7576 -4.92141 -3.94921 TIMING: 48500 CPU: 417.243, 0.00860175/step Wall: 417.243, 0.00860175/step, 0.123053 hours remaining, 3868.429688 MB of memory in use. ENERGY: 48500 1885.1280 10420.2347 6834.1644 82.4593 -67631.7140 -855.9497 0.0000 0.0000 21999.8244 -27265.8529 310.8906 -49265.6772 -27079.7874 310.7431 -463.8165 -428.4767 310324.0117 49.3741 50.7923 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 268.533 33.233 -50.0826 33.233 282.973 -44.5828 -50.0826 -44.5828 101.788 GPRESSURE: 49000 313.366 -57.6013 -6.60894 -37.6705 298.033 -55.2428 164.6 22.03 145.637 PRESSAVG: 49000 67.0224 18.1306 0.487549 18.1306 26.7026 -12.4116 0.487549 -12.4116 19.3439 GPRESSAVG: 49000 66.9709 17.3901 1.60294 17.2189 28.4291 -12.6847 -1.32852 -13.6046 18.8231 TIMING: 49000 CPU: 421.503, 0.00852033/step Wall: 421.503, 0.00852033/step, 0.120705 hours remaining, 3868.429688 MB of memory in use. ENERGY: 49000 1893.5030 10365.9893 6976.3342 84.0760 -67785.4104 -710.1103 0.0000 0.0000 21899.6531 -27275.9651 309.4751 -49175.6182 -27125.0901 310.1329 217.7647 252.3453 310665.0086 37.6896 38.0744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -87.1463 263.943 -318.013 263.943 -636.513 -142.38 -318.013 -142.38 -238.201 GPRESSURE: 49500 68.5827 394.652 -107.158 104.231 -551.661 -292.055 -335.241 -257.114 -350.57 PRESSAVG: 49500 -80.7141 12.8407 13.6119 12.8407 -7.84743 25.7629 13.6119 25.7629 -5.14011 GPRESSAVG: 49500 -80.6032 11.7779 13.8011 13.4396 -8.34672 26.4849 13.553 24.0571 -3.21766 TIMING: 49500 CPU: 425.755, 0.00850379/step Wall: 425.755, 0.00850379/step, 0.119289 hours remaining, 3868.429688 MB of memory in use. ENERGY: 49500 1919.9031 10385.9591 6890.3100 76.3903 -67680.3731 -688.3663 0.0000 0.0000 21921.3151 -27174.8618 309.7812 -49096.1769 -26959.2256 309.5118 -320.6201 -277.8825 312278.7176 -31.2339 -30.7225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 429.424 LDB: ============== END OF LOAD BALANCING =============== 429.424 LDB: =============== DONE WITH MIGRATION ================ 429.425 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 429.767 LDB: Largest compute 128 load 0.063749 is 21.3% of average load 0.299238 LDB: Average compute 0.010249 is 3.4% of average load 0.299238 LDB: TIME 429.769 LOAD: AVG 0.299238 MAX 0.326141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.43 MB LDB: TIME 429.772 LOAD: AVG 0.299238 MAX 0.326141 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3868.43 MB LDB: TIME 429.778 LOAD: AVG 0.299238 MAX 0.315602 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3868.43 MB LDB: ============== END OF LOAD BALANCING =============== 429.781 LDB: =============== DONE WITH MIGRATION ================ 429.783 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 -25.9915 220.245 -64.9943 220.245 -135.23 163.215 -64.9943 163.215 145.817 GPRESSURE: 50000 123.951 118.589 -124.237 259.698 -176.156 3.49424 -26.1824 28.5068 133.888 PRESSAVG: 50000 -125.353 -54.5379 -34.1841 -54.5379 -95.0903 35.1337 -34.1841 35.1337 -6.54832 GPRESSAVG: 50000 -126.015 -54.3441 -37.7316 -51.3447 -94.3688 35.6306 -33.3687 36.7534 -6.40908 TIMING: 50000 CPU: 430.034, 0.0085578/step Wall: 430.034, 0.0085578/step, 0.118858 hours remaining, 3868.429688 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 1925.6322 10342.8340 6890.5367 86.3887 -67626.5451 -630.8883 0.0000 0.0000 22082.5724 -26929.4695 312.0600 -49012.0419 -26694.1295 309.9514 -5.1346 27.2276 311784.6462 -75.6639 -75.5977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 55.9455 -67.2951 -62.5947 -67.2951 512.827 -14.2066 -62.5947 -14.2066 -440.015 GPRESSURE: 50500 -28.3383 -40.0943 62.592 0.0969409 460.797 -87.1936 -254.964 -301.018 -303.527 PRESSAVG: 50500 -52.3045 -43.2707 -10.0088 -43.2707 -56.8023 35.0884 -10.0088 35.0884 -8.50849 GPRESSAVG: 50500 -53.7969 -42.8953 -8.44347 -41.3901 -56.9983 34.6547 -10.9301 34.1641 -5.82474 TIMING: 50500 CPU: 434.291, 0.00851451/step Wall: 434.291, 0.00851452/step, 0.117075 hours remaining, 3868.429688 MB of memory in use. ENERGY: 50500 1835.6454 10339.9750 6901.6553 98.0325 -67673.8682 -579.7752 0.0000 0.0000 21688.7595 -27389.5756 306.4948 -49078.3351 -27393.1912 311.6791 42.9192 42.9771 310400.5082 -39.2051 -38.8733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 158.274 203.992 -300.27 203.992 123.649 -126.237 -300.27 -126.237 97.7174 GPRESSURE: 51000 186.96 82.8027 -238.74 -13.248 39.0028 111.689 -240.352 -107.965 127.66 PRESSAVG: 51000 86.7446 1.95639 -14.3988 1.95639 -49.974 57.6033 -14.3988 57.6033 15.9899 GPRESSAVG: 51000 85.7918 1.51997 -13.9847 1.46688 -48.6824 57.1426 -15.0327 58.6281 15.4853 TIMING: 51000 CPU: 438.581, 0.00857934/step Wall: 438.581, 0.00857934/step, 0.116774 hours remaining, 3868.429688 MB of memory in use. ENERGY: 51000 1855.1942 10376.0843 6865.9946 75.7717 -67813.3559 -691.1297 0.0000 0.0000 21864.4604 -27466.9805 308.9777 -49331.4409 -27416.2476 309.9418 126.5466 117.8743 310601.1632 17.5868 17.5316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 443.112 LDB: ============== END OF LOAD BALANCING =============== 443.113 LDB: =============== DONE WITH MIGRATION ================ 443.113 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 443.456 LDB: Largest compute 128 load 0.058616 is 19.5% of average load 0.300122 LDB: Average compute 0.010289 is 3.4% of average load 0.300122 LDB: TIME 443.459 LOAD: AVG 0.300122 MAX 0.331012 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.43 MB LDB: TIME 443.461 LOAD: AVG 0.300122 MAX 0.331012 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3868.43 MB LDB: TIME 443.466 LOAD: AVG 0.300122 MAX 0.316543 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3868.43 MB LDB: ============== END OF LOAD BALANCING =============== 443.468 LDB: =============== DONE WITH MIGRATION ================ 443.471 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 -226.768 -10.935 220.881 -10.935 -335.285 -282.121 220.881 -282.121 826.585 GPRESSURE: 51500 -333.193 -23.5167 359.828 56.6755 -133.13 -253.886 168.446 -352.341 788.968 PRESSAVG: 51500 -11.5229 -53.5404 -52.2464 -53.5404 -85.4271 58.536 -52.2464 58.536 -3.30608 GPRESSAVG: 51500 -14.3009 -53.8078 -52.9683 -53.7558 -84.3593 54.6581 -53.2433 59.3688 -2.59514 TIMING: 51500 CPU: 442.88, 0.00859684/step Wall: 442.88, 0.00859684/step, 0.115819 hours remaining, 3868.429688 MB of memory in use. ENERGY: 51500 1853.5051 10336.7538 6890.3121 77.4325 -67835.1477 -638.8397 0.0000 0.0000 21950.5046 -27365.4793 310.1937 -49315.9839 -27219.1662 309.6203 88.1773 107.5482 310508.3411 -33.4187 -33.7518 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 -206.402 -290.127 -6.87734 -290.127 -363.989 435.078 -6.87734 435.078 -209.363 GPRESSURE: 52000 -79.6437 -293.967 -133.895 -169.261 -395.542 536.812 92.3834 456.803 -298.598 PRESSAVG: 52000 69.3413 -84.5601 38.8811 -84.5601 -21.0193 56.966 38.8811 56.966 10.1676 GPRESSAVG: 52000 67.3485 -84.3934 38.8105 -84.7292 -22.6711 57.3607 40.9976 58.6079 10.7155 TIMING: 52000 CPU: 447.166, 0.00857364/step Wall: 447.166, 0.00857364/step, 0.114315 hours remaining, 3868.429688 MB of memory in use. ENERGY: 52000 1907.6114 10389.9622 6880.2796 80.3948 -67964.4311 -467.3865 0.0000 0.0000 21911.1939 -27262.3758 309.6381 -49173.5696 -27076.2622 310.4194 -259.9178 -257.9281 310385.8389 19.4965 18.4643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 566.31 -150.552 306.058 -150.552 41.2099 -58.8987 306.058 -58.8987 628.073 GPRESSURE: 52500 569.707 -79.6405 330.446 -127.206 179.346 -91.4052 106.534 -162.069 551.142 PRESSAVG: 52500 31.608 46.5123 43.7437 46.5123 100.308 29.6404 43.7437 29.6404 -0.969567 GPRESSAVG: 52500 32.8988 44.3686 45.9875 46.9058 102.13 30.8194 42.7134 30.726 -0.299894 TIMING: 52500 CPU: 451.416, 0.00849978/step Wall: 451.416, 0.00849978/step, 0.11215 hours remaining, 3868.429688 MB of memory in use. ENERGY: 52500 1868.3180 10329.2091 6936.5628 94.3548 -67960.5764 -428.3976 0.0000 0.0000 22130.4612 -27030.0681 312.7367 -49160.5293 -26777.0131 310.9934 411.8643 433.3983 310016.9061 43.6488 44.9095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 456.781 LDB: ============== END OF LOAD BALANCING =============== 456.781 LDB: =============== DONE WITH MIGRATION ================ 456.782 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 457.12 LDB: Largest compute 128 load 0.063720 is 21.2% of average load 0.300519 LDB: Average compute 0.010278 is 3.4% of average load 0.300519 LDB: TIME 457.122 LOAD: AVG 0.300519 MAX 0.325542 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.43 MB LDB: TIME 457.125 LOAD: AVG 0.300519 MAX 0.325542 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3868.43 MB LDB: TIME 457.129 LOAD: AVG 0.300519 MAX 0.31699 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3868.43 MB LDB: ============== END OF LOAD BALANCING =============== 457.131 LDB: =============== DONE WITH MIGRATION ================ 457.133 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 -53.5343 -67.2037 -284.674 -67.2037 -509.388 235.537 -284.674 235.537 -672.448 GPRESSURE: 53000 -67.883 -127.064 -263.076 -193.459 -506.217 134.786 -132.467 255.861 -575.577 PRESSAVG: 53000 61.9833 -16.7684 51.1111 -16.7684 56.6329 18.1132 51.1111 18.1132 -11.8813 GPRESSAVG: 53000 63.9949 -17.4865 50.8258 -16.5 58.223 18.0799 50.8746 18.2752 -11.9277 TIMING: 53000 CPU: 455.687, 0.00854193/step Wall: 455.687, 0.00854193/step, 0.11152 hours remaining, 3874.429688 MB of memory in use. ENERGY: 53000 1882.4827 10316.2637 6882.8253 81.7751 -67872.7283 -604.2454 0.0000 0.0000 21800.6675 -27512.9595 308.0762 -49313.6270 -27448.1959 310.6239 -411.7902 -383.2257 310718.5532 35.5783 36.7634 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 671.93 2.32843 -372.457 2.32843 121.524 -24.9306 -372.457 -24.9306 551.621 GPRESSURE: 53500 496.775 84.8034 -336.567 175.13 165.583 -120.614 -267.878 -3.73267 592.827 PRESSAVG: 53500 2.25413 -3.63065 -11.7206 -3.63065 53.1243 21.7186 -11.7206 21.7186 -3.90656 GPRESSAVG: 53500 0.123866 -2.8697 -10.7718 -3.07656 54.3459 21.402 -12.7803 20.2736 -4.70697 TIMING: 53500 CPU: 459.99, 0.00860653/step Wall: 459.99, 0.00860653/step, 0.111168 hours remaining, 3874.429688 MB of memory in use. ENERGY: 53500 1831.2838 10482.7747 6900.8564 84.9623 -67991.9053 -389.1453 0.0000 0.0000 21701.1619 -27380.0116 306.6701 -49081.1734 -27403.5631 310.3748 448.3584 418.3949 310331.7520 17.1573 16.5876 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 331.765 -183.751 -196.037 -183.751 153.737 -199.621 -196.037 -199.621 175.177 GPRESSURE: 54000 308.811 -84.0934 -89.0192 -215.874 199.667 -68.3276 -387.241 -360.08 258.47 PRESSAVG: 54000 -51.1932 24.1816 40.0632 24.1816 -37.209 -0.237901 40.0632 -0.237901 -14.2297 GPRESSAVG: 54000 -49.1429 23.8878 39.6964 20.7503 -38.7653 -0.36123 39.8897 -0.703375 -13.6561 TIMING: 54000 CPU: 464.232, 0.00848213/step Wall: 464.232, 0.00848213/step, 0.108383 hours remaining, 3880.429688 MB of memory in use. ENERGY: 54000 1901.4324 10303.0480 6867.8331 82.7463 -67858.3132 -546.9936 0.0000 0.0000 21824.7267 -27425.5204 308.4162 -49250.2471 -27230.8157 309.5024 220.2261 255.6497 311147.0092 -34.2106 -33.8548 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 -200.133 -200.757 73.7726 -200.757 -110.066 282.874 73.7726 282.874 -811.695 GPRESSURE: 54500 -301.848 79.0629 316.094 -110.734 -89.5215 305.732 104.4 146.819 -658.73 PRESSAVG: 54500 -58.5147 25.8574 44.2677 25.8574 23.8126 -8.448 44.2677 -8.448 -0.992044 GPRESSAVG: 54500 -59.7443 25.9267 45.0533 26.6954 23.205 -7.92491 42.8979 -8.0801 -2.14736 TIMING: 54500 CPU: 468.502, 0.00854129/step Wall: 468.502, 0.00854129/step, 0.107952 hours remaining, 3880.429688 MB of memory in use. ENERGY: 54500 1886.6621 10279.8663 6939.3919 69.8841 -67932.4660 -434.2776 0.0000 0.0000 21750.7427 -27440.1965 307.3707 -49190.9392 -27356.8534 309.6268 -373.9646 -350.0334 311449.1989 -11.8981 -12.8955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 470.478 LDB: ============== END OF LOAD BALANCING =============== 470.479 LDB: =============== DONE WITH MIGRATION ================ 470.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 470.822 LDB: Largest compute 128 load 0.060191 is 20.0% of average load 0.300554 LDB: Average compute 0.010278 is 3.4% of average load 0.300554 LDB: TIME 470.825 LOAD: AVG 0.300554 MAX 0.32729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3880.43 MB LDB: TIME 470.828 LOAD: AVG 0.300554 MAX 0.32729 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: TIME 470.829 LOAD: AVG 0.300554 MAX 0.317058 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: ============== END OF LOAD BALANCING =============== 470.832 LDB: =============== DONE WITH MIGRATION ================ 470.834 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 314.383 391.298 105.796 391.298 345.381 40.3722 105.796 40.3722 54.9284 GPRESSURE: 55000 337.583 352.029 283.003 292.175 294.946 96.2843 195.828 50.7366 127.819 PRESSAVG: 55000 21.4661 -19.1651 47.4242 -19.1651 -15.852 29.1767 47.4242 29.1767 5.38964 GPRESSAVG: 55000 21.7589 -18.1797 45.4726 -19.9297 -16.5373 29.7523 48.0582 31.3027 2.70626 TIMING: 55000 CPU: 472.803, 0.00860252/step Wall: 472.803, 0.00860252/step, 0.107531 hours remaining, 3880.429688 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 1847.4237 10367.3087 6924.7551 86.6899 -67942.5607 -475.0561 0.0000 0.0000 21692.7793 -27498.6601 306.5516 -49191.4394 -27395.6929 309.7426 238.2309 253.4492 311778.4096 3.6679 2.6426 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 -289.921 -132.853 89.5275 -132.853 -473.073 112.507 89.5275 112.507 -1052.02 GPRESSURE: 55500 -243.43 -140.012 67.6542 -127.418 -274.188 185.951 79.139 232.906 -1161.55 PRESSAVG: 55500 52.7423 -21.6061 57.533 -21.6061 -60.8005 -29.4457 57.533 -29.4457 -5.9172 GPRESSAVG: 55500 53.2119 -19.5586 58.2072 -21.6644 -59.3305 -28.1779 54.8543 -30.3493 -4.89143 TIMING: 55500 CPU: 477.064, 0.00852128/step Wall: 477.064, 0.00852128/step, 0.105333 hours remaining, 3880.429688 MB of memory in use. ENERGY: 55500 1922.8461 10289.6101 6863.2911 86.2535 -68135.1203 -436.5262 0.0000 0.0000 21998.8015 -27410.8442 310.8762 -49409.6456 -27122.8706 307.4045 -605.0044 -559.7226 312003.9952 -4.6584 -3.6700 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 -295.88 253.579 467.338 253.579 -768.736 15.7845 467.338 15.7845 593.946 GPRESSURE: 56000 -260.348 216.666 453.194 32.8963 -679.399 44.1574 694.536 42.136 476.984 PRESSAVG: 56000 42.6953 -57.1238 100.36 -57.1238 -140.953 -0.8404 100.36 -0.8404 3.62008 GPRESSAVG: 56000 39.5547 -57.6618 101.528 -58.0422 -140.35 0.268723 99.1131 1.08414 3.03461 TIMING: 56000 CPU: 481.332, 0.00853634/step Wall: 481.332, 0.00853634/step, 0.104333 hours remaining, 3880.429688 MB of memory in use. ENERGY: 56000 1906.7198 10383.0925 6903.6919 81.4101 -67707.7686 -767.1115 0.0000 0.0000 21888.8733 -27311.0924 309.3227 -49199.9657 -27147.4089 309.9959 -156.8900 -154.2542 310044.7616 -31.5459 -32.5868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 484.155 LDB: ============== END OF LOAD BALANCING =============== 484.155 LDB: =============== DONE WITH MIGRATION ================ 484.156 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 484.496 LDB: Largest compute 128 load 0.061029 is 20.3% of average load 0.299957 LDB: Average compute 0.010262 is 3.4% of average load 0.299957 LDB: TIME 484.499 LOAD: AVG 0.299957 MAX 0.330513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3880.43 MB LDB: TIME 484.501 LOAD: AVG 0.299957 MAX 0.330513 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: TIME 484.505 LOAD: AVG 0.299957 MAX 0.316139 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: ============== END OF LOAD BALANCING =============== 484.508 LDB: =============== DONE WITH MIGRATION ================ 484.51 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 -55.4544 -7.72123 -12.1044 -7.72123 342.413 365.762 -12.1044 365.762 -98.0528 GPRESSURE: 56500 -81.6123 -9.41322 -66.1057 72.8244 320.049 320.968 113.11 351.866 -29.3021 PRESSAVG: 56500 -55.8599 -33.8499 31.2415 -33.8499 -151.385 29.6171 31.2415 29.6171 2.15557 GPRESSAVG: 56500 -55.8394 -33.4766 31.7113 -32.2305 -149.812 30.8849 30.5553 30.7779 2.35435 TIMING: 56500 CPU: 485.598, 0.00853055/step Wall: 485.598, 0.00853055/step, 0.103077 hours remaining, 3880.429688 MB of memory in use. ENERGY: 56500 1896.4940 10317.1795 6858.4211 79.6357 -67782.3548 -531.2749 0.0000 0.0000 21947.4625 -27214.4369 310.1507 -49161.8994 -27008.3118 309.2013 62.9684 69.7114 311621.8158 -68.3631 -67.7656 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 -321.239 98.0161 -688.144 98.0161 356.358 -147.777 -688.144 -147.777 529.696 GPRESSURE: 57000 -196.809 113.506 -840.843 126.361 473.684 10.8629 -495.376 34.2878 408.874 PRESSAVG: 57000 -112.411 -3.98107 26.9242 -3.98107 -17.904 -1.64554 26.9242 -1.64554 1.57376 GPRESSAVG: 57000 -111.548 -3.45169 27.9401 -2.4822 -18.2379 -0.273847 28.9364 -1.02962 0.769056 TIMING: 57000 CPU: 489.852, 0.00850866/step Wall: 489.852, 0.00850866/step, 0.101631 hours remaining, 3880.429688 MB of memory in use. ENERGY: 57000 1835.1310 10252.2870 6901.8912 84.0466 -67459.5766 -578.9173 0.0000 0.0000 21936.9783 -27028.1597 310.0025 -48965.1380 -26821.3275 309.4722 188.2720 228.5830 311435.1542 -42.9137 -43.0057 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 -545.031 -44.3051 -253.163 -44.3051 -539.34 17.7076 -253.163 17.7076 14.8856 GPRESSURE: 57500 -449.795 92.9103 -270.283 -149.641 -647.559 -187.541 -154.16 25.2131 21.1202 PRESSAVG: 57500 -83.3014 4.49917 -1.51703 4.49917 14.7584 -1.13936 -1.51703 -1.13936 7.71505 GPRESSAVG: 57500 -81.8463 5.56257 -0.111921 3.43019 15.4391 -2.02417 -0.692726 0.249972 5.73885 TIMING: 57500 CPU: 494.103, 0.00850313/step Wall: 494.103, 0.00850313/step, 0.100384 hours remaining, 3880.429688 MB of memory in use. ENERGY: 57500 1825.7611 10424.3022 6921.4335 83.9787 -67565.1911 -769.1329 0.0000 0.0000 21684.9219 -27393.9266 306.4406 -49078.8485 -27338.1793 310.3530 -356.4953 -358.7444 312464.6280 -20.2760 -20.2228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 497.774 LDB: ============== END OF LOAD BALANCING =============== 497.774 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 497.776 LDB: ============= START OF LOAD BALANCING ============== 498.116 LDB: Largest compute 128 load 0.060276 is 20.2% of average load 0.298043 LDB: Average compute 0.010213 is 3.4% of average load 0.298043 LDB: TIME 498.119 LOAD: AVG 0.298043 MAX 0.327756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3880.43 MB LDB: TIME 498.121 LOAD: AVG 0.298043 MAX 0.327756 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: TIME 498.125 LOAD: AVG 0.298043 MAX 0.314394 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: ============== END OF LOAD BALANCING =============== 498.129 LDB: =============== DONE WITH MIGRATION ================ 498.131 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 253.6 11.4704 342.487 11.4704 473.801 -261.692 342.487 -261.692 1158.03 GPRESSURE: 58000 394.825 -119.965 348.784 -170.227 460.387 -225.989 266.019 -241.412 1072.55 PRESSAVG: 58000 -55.5982 -6.38029 -34.094 -6.38029 6.05141 11.598 -34.094 11.598 -6.35405 GPRESSAVG: 58000 -57.4248 -7.4516 -34.9573 -6.01097 6.13999 12.6042 -33.4145 10.5601 -5.46958 TIMING: 58000 CPU: 498.378, 0.00854833/step Wall: 498.378, 0.00854833/step, 0.0997305 hours remaining, 3880.429688 MB of memory in use. ENERGY: 58000 1816.4560 10394.9002 6914.1590 81.1800 -67867.1871 -468.4699 0.0000 0.0000 21899.3130 -27229.6487 309.4702 -49128.9616 -27142.9369 310.0852 628.4753 642.5881 311627.3665 -18.6336 -18.9181 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 92.696 -83.3934 9.96264 -83.3934 54.8411 123.474 9.96264 123.474 885.4 GPRESSURE: 58500 240.872 -117.86 -8.58789 -136.559 3.69679 -87.4254 -138.225 399.431 843.437 PRESSAVG: 58500 -38.1767 -5.98438 -32.783 -5.98438 9.17872 42.8176 -32.783 42.8176 8.89857 GPRESSAVG: 58500 -37.1602 -6.13553 -33.3855 -6.60432 9.17339 43.6309 -33.1567 42.0114 7.08092 TIMING: 58500 CPU: 502.62, 0.00848472/step Wall: 502.62, 0.00848472/step, 0.0978099 hours remaining, 3880.429688 MB of memory in use. ENERGY: 58500 1885.3801 10398.2843 6905.1518 99.5911 -67927.1315 -428.2081 0.0000 0.0000 22095.2123 -26971.7199 312.2386 -49066.9322 -26639.2732 310.0364 344.3124 362.6687 311543.0504 -6.6998 -6.9686 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 119.045 -37.6452 81.6637 -37.6452 -250.849 -50.8108 81.6637 -50.8108 115.118 GPRESSURE: 59000 -61.9256 79.8284 159.932 23.7203 -137.834 -134.022 331.368 30.4421 274.945 PRESSAVG: 59000 -53.6282 -4.63404 -15.0295 -4.63404 36.2487 -0.391355 -15.0295 -0.391355 -5.26612 GPRESSAVG: 59000 -54.7386 -0.668488 -12.0297 -4.70504 35.1504 1.24332 -13.9802 -0.473162 -4.35812 TIMING: 59000 CPU: 506.883, 0.00852639/step Wall: 506.883, 0.00852639/step, 0.0971061 hours remaining, 3880.429688 MB of memory in use. ENERGY: 59000 1890.4991 10430.1396 6976.1190 79.4925 -68039.2587 -435.5802 0.0000 0.0000 21953.7691 -27144.8196 310.2398 -49098.5887 -27070.9576 311.9881 -5.5620 25.0618 311244.6897 -7.5485 -7.9821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 511.409 LDB: ============== END OF LOAD BALANCING =============== 511.41 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 511.412 LDB: ============= START OF LOAD BALANCING ============== 511.752 LDB: Largest compute 128 load 0.057097 is 19.0% of average load 0.300040 LDB: Average compute 0.010263 is 3.4% of average load 0.300040 LDB: TIME 511.756 LOAD: AVG 0.30004 MAX 0.327373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3880.43 MB LDB: TIME 511.758 LOAD: AVG 0.30004 MAX 0.327373 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: TIME 511.762 LOAD: AVG 0.30004 MAX 0.316282 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: ============== END OF LOAD BALANCING =============== 511.765 LDB: =============== DONE WITH MIGRATION ================ 511.768 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 73.3188 193.935 -146.29 193.935 -214.104 -2.74953 -146.29 -2.74952 171.808 GPRESSURE: 59500 145.644 302.705 -83.3388 132.499 -111.469 76.1591 -164.599 -113.646 29.9517 PRESSAVG: 59500 -102.883 -32.8191 1.95169 -32.8191 1.91705 40.8867 1.95169 40.8867 2.85993 GPRESSAVG: 59500 -104.617 -34.7837 4.15569 -31.0576 3.52565 42.042 2.10771 43.5424 2.68677 TIMING: 59500 CPU: 511.168, 0.00856998/step Wall: 511.168, 0.00856998/step, 0.0964123 hours remaining, 3880.429688 MB of memory in use. ENERGY: 59500 1868.4432 10393.4019 6919.7433 74.5650 -68042.7079 -617.7326 0.0000 0.0000 21873.2335 -27531.0537 309.1017 -49404.2872 -27377.9879 310.1466 10.3408 21.3755 309811.1078 -32.7021 -32.8015 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 18.3554 -154.911 -71.7743 -154.911 -749.83 -333.025 -71.7743 -333.025 -165.396 GPRESSURE: 60000 -144.253 -190.781 10.4033 -135.494 -519.569 -241.644 24.6986 -429.413 -229.936 PRESSAVG: 60000 -76.5773 23.1038 7.75881 23.1038 -17.2357 -17.1427 7.75881 -17.1427 -10.5454 GPRESSAVG: 60000 -75.7281 22.9548 6.4611 23.9083 -18.6432 -16.5476 8.53581 -17.6874 -10.8657 TIMING: 60000 CPU: 515.507, 0.00867677/step Wall: 515.507, 0.00867677/step, 0.0964085 hours remaining, 3880.429688 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 1853.4281 10330.4411 6917.1886 78.3148 -67594.2400 -746.0575 0.0000 0.0000 22053.7201 -27107.2047 311.6523 -49160.9248 -26884.2267 309.4203 -298.9566 -297.9191 310245.4927 -34.7861 -35.0790 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 -81.239 228.057 217.239 228.057 106.9 185.076 217.239 185.076 204.801 GPRESSURE: 60500 -29.3231 178.162 245.043 102.494 157.262 231.723 -94.1687 21.2203 215.553 PRESSAVG: 60500 32.5502 24.566 19.7955 24.566 2.8862 -71.5032 19.7955 -71.5032 13.9331 GPRESSAVG: 60500 33.0733 23.8005 21.2767 25.0211 3.47265 -70.3045 17.657 -72.7576 14.2497 TIMING: 60500 CPU: 519.828, 0.00864208/step Wall: 519.828, 0.00864208/step, 0.0948228 hours remaining, 3880.429688 MB of memory in use. ENERGY: 60500 1814.5709 10357.1287 6881.8040 82.4772 -67859.3360 -625.6842 0.0000 0.0000 21979.3752 -27369.6642 310.6016 -49349.0394 -27130.6112 310.4257 76.8207 114.4971 309800.1341 16.4565 16.9319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 525.262 LDB: ============== END OF LOAD BALANCING =============== 525.262 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 525.264 LDB: ============= START OF LOAD BALANCING ============== 525.612 LDB: Largest compute 128 load 0.054420 is 18.1% of average load 0.300161 LDB: Average compute 0.010291 is 3.4% of average load 0.300161 LDB: TIME 525.615 LOAD: AVG 0.300161 MAX 0.330042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3880.43 MB LDB: TIME 525.617 LOAD: AVG 0.300161 MAX 0.330042 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: TIME 525.623 LOAD: AVG 0.300161 MAX 0.316656 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3880.43 MB LDB: ============== END OF LOAD BALANCING =============== 525.626 LDB: =============== DONE WITH MIGRATION ================ 525.628 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 -647.528 -377.416 146.391 -377.416 -368.707 -33.5386 146.391 -33.5386 -171.809 GPRESSURE: 61000 -482.122 -372.405 94.5962 -482.411 -452.744 238.665 184.506 -166.157 -240.546 PRESSAVG: 61000 -18.7877 -29.985 31.582 -29.985 -73.6132 -3.38987 31.582 -3.38987 -15.8895 GPRESSAVG: 61000 -18.8038 -30.6608 30.9186 -30.1805 -72.737 -2.42898 32.5447 -4.66798 -16.7527 TIMING: 61000 CPU: 524.18, 0.00870424/step Wall: 524.18, 0.00870424/step, 0.094296 hours remaining, 3880.429688 MB of memory in use. ENERGY: 61000 1771.9203 10333.0036 6890.4946 88.4065 -67411.2679 -936.7288 0.0000 0.0000 21890.1721 -27373.9996 309.3411 -49264.1717 -27257.7708 309.5674 -396.0149 -391.8040 310615.5775 -36.0968 -36.0978 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 -648.218 93.9225 56.9063 93.9225 -485.248 -171.418 56.9063 -171.418 533.474 GPRESSURE: 61500 -720.452 355.975 167.505 -40.8106 -374.427 -50.1927 28.7099 -159.314 519.217 PRESSAVG: 61500 -52.8982 9.68723 66.2384 9.68723 14.4041 -7.24649 66.2384 -7.24649 2.63706 GPRESSAVG: 61500 -52.9891 8.69931 66.2591 8.13712 14.1502 -7.58977 64.3296 -6.74886 0.890721 TIMING: 61500 CPU: 528.422, 0.00848532/step Wall: 528.422, 0.00848532/step, 0.0907458 hours remaining, 3880.558594 MB of memory in use. ENERGY: 61500 1888.6331 10242.5956 6913.0652 98.7731 -67674.9136 -706.1759 0.0000 0.0000 21869.7808 -27368.2415 309.0529 -49238.0224 -27317.8698 310.3861 -199.9971 -191.8875 311731.3305 -11.9524 -12.6494 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 -293.988 -188.932 -343.975 -188.932 64.0941 157.675 -343.975 157.675 18.7036 GPRESSURE: 62000 -176.531 -45.2577 -250.188 -187.504 62.0416 136.273 -90.792 283.22 -89.0705 PRESSAVG: 62000 -183.654 14.8223 59.2725 14.8223 -100.64 46.9096 59.2725 46.9096 -17.6488 GPRESSAVG: 62000 -183.53 11.9383 59.4813 14.7733 -100.732 46.703 59.5478 46.4779 -16.0689 TIMING: 62000 CPU: 532.676, 0.00850729/step Wall: 532.676, 0.00850729/step, 0.0897992 hours remaining, 3886.558594 MB of memory in use. ENERGY: 62000 1929.0342 10473.4504 6896.8363 81.3568 -67574.8519 -849.2127 0.0000 0.0000 21805.5155 -27237.8714 308.1447 -49043.3868 -27124.1290 310.1952 -70.3968 -67.8535 311491.7993 -100.6476 -100.1102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -497.102 -223.821 198.776 -223.821 99.5395 207.896 198.776 207.896 250.06 GPRESSURE: 62500 -421.612 -110.686 296.173 -426.515 20.5429 193.727 130.212 214.372 386.375 PRESSAVG: 62500 -121.685 7.44958 41.0138 7.44958 -87.993 24.503 41.0138 24.503 -8.58698 GPRESSAVG: 62500 -120.031 7.68141 43.1692 9.7203 -88.2339 26.9355 40.4208 24.6899 -9.38347 TIMING: 62500 CPU: 536.975, 0.00859829/step Wall: 536.975, 0.00859829/step, 0.0895655 hours remaining, 3886.558594 MB of memory in use. ENERGY: 62500 1880.0144 10302.0052 6943.6276 86.9545 -67829.0822 -565.3067 0.0000 0.0000 21929.4413 -27252.3458 309.8960 -49181.7872 -27091.5688 309.7126 -49.1674 -4.8981 310904.6656 -72.7551 -72.5495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 538.952 LDB: ============== END OF LOAD BALANCING =============== 538.952 LDB: =============== DONE WITH MIGRATION ================ 538.953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 539.29 LDB: Largest compute 128 load 0.055816 is 18.7% of average load 0.299021 LDB: Average compute 0.010279 is 3.4% of average load 0.299021 LDB: TIME 539.293 LOAD: AVG 0.299021 MAX 0.325325 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.56 MB LDB: TIME 539.296 LOAD: AVG 0.299021 MAX 0.325325 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: TIME 539.3 LOAD: AVG 0.299021 MAX 0.315508 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: ============== END OF LOAD BALANCING =============== 539.302 LDB: =============== DONE WITH MIGRATION ================ 539.304 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 -180.653 404.858 90.8905 404.858 86.8403 259.866 90.8905 259.866 -331.233 GPRESSURE: 63000 -124.939 308.888 -5.45174 300.983 40.2385 232.228 -19.5282 234.259 -241.052 PRESSAVG: 63000 -157.012 -60.4178 -9.48914 -60.4178 5.6226 41.2566 -9.48914 41.2566 4.02306 GPRESSAVG: 63000 -158.087 -61.9572 -11.2825 -58.4481 6.85629 38.1728 -7.56944 42.9584 4.01015 TIMING: 63000 CPU: 541.278, 0.00860645/step Wall: 541.278, 0.00860646/step, 0.0884552 hours remaining, 3886.558594 MB of memory in use. ENERGY: 63000 1863.3809 10216.6963 6903.7021 96.7174 -67217.2097 -961.0736 0.0000 0.0000 21751.9152 -27345.8715 307.3873 -49097.7866 -27154.2372 309.8687 -141.6820 -108.5844 311017.7528 -49.1222 -49.0735 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 713.673 108.364 -52.1022 108.364 -105.105 -217.229 -52.1022 -217.229 664.014 GPRESSURE: 63500 643.536 165.278 -155.555 -95.7956 106.948 -240.664 -110.97 -306.516 625.098 PRESSAVG: 63500 14.3046 31.4471 -44.149 31.4471 -95.9114 50.833 -44.149 50.833 -12.3222 GPRESSAVG: 63500 13.6465 34.4256 -46.1095 30.9846 -95.0332 50.68 -44.1301 52.5961 -10.9305 TIMING: 63500 CPU: 545.571, 0.00858548/step Wall: 545.571, 0.00858548/step, 0.0870472 hours remaining, 3886.558594 MB of memory in use. ENERGY: 63500 1895.1594 10250.0922 6960.4619 80.3626 -67822.2605 -449.6965 0.0000 0.0000 21900.9161 -27184.9648 309.4929 -49085.8809 -27001.5268 309.5191 424.1940 458.5272 310587.7463 -31.3097 -30.7724 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 339.002 196.676 144.417 196.676 -363.974 79.3247 144.417 79.3247 -1085.81 GPRESSURE: 64000 382.864 209.008 30.8066 106.929 -387.113 220.111 59.5586 -229.324 -1059.05 PRESSAVG: 64000 -80.609 -37.8323 16.9906 -37.8323 -61.8416 -4.1595 16.9906 -4.1595 -7.33881 GPRESSAVG: 64000 -80.1212 -36.6996 15.1801 -39.1569 -59.9774 -4.52891 16.4345 -5.12636 -6.58181 TIMING: 64000 CPU: 549.851, 0.0085601/step Wall: 549.851, 0.0085601/step, 0.085601 hours remaining, 3886.558594 MB of memory in use. ENERGY: 64000 1874.0723 10368.0235 6933.6847 87.9214 -67756.7155 -667.1293 0.0000 0.0000 22033.8604 -27126.2825 311.3716 -49160.1429 -26860.8729 308.7422 -370.2604 -354.4345 311254.2500 -49.9298 -48.8935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 552.683 LDB: ============== END OF LOAD BALANCING =============== 552.683 LDB: =============== DONE WITH MIGRATION ================ 552.684 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 553.03 LDB: Largest compute 128 load 0.063518 is 21.1% of average load 0.300978 LDB: Average compute 0.010272 is 3.4% of average load 0.300978 LDB: TIME 553.033 LOAD: AVG 0.300978 MAX 0.328498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.56 MB LDB: TIME 553.036 LOAD: AVG 0.300978 MAX 0.328498 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: TIME 553.04 LOAD: AVG 0.300978 MAX 0.317349 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: ============== END OF LOAD BALANCING =============== 553.042 LDB: =============== DONE WITH MIGRATION ================ 553.045 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 137.379 -21.6652 69.8872 -21.6652 -377.147 -72.7427 69.8872 -72.7427 -464.319 GPRESSURE: 64500 105.053 -21.6795 -8.45043 -44.222 -262.075 -6.45134 -111.548 -170.374 -434.133 PRESSAVG: 64500 4.8491 -73.6608 14.9417 -73.6608 -107.296 11.2901 14.9417 11.2901 -13.4055 GPRESSAVG: 64500 5.1006 -75.5252 14.0291 -72.1809 -108.389 9.62314 15.2513 9.33928 -12.6877 TIMING: 64500 CPU: 554.174, 0.00864601/step Wall: 554.174, 0.00864601/step, 0.0852593 hours remaining, 3886.558594 MB of memory in use. ENERGY: 64500 1845.2205 10352.2965 6899.4510 87.2627 -67938.0421 -555.4872 0.0000 0.0000 22088.6587 -27220.6400 312.1460 -49309.2987 -27008.7449 310.2144 -234.6955 -197.0518 309989.1893 -38.6176 -38.6587 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 -19.8561 149.689 354.81 149.689 308.997 -348.867 354.81 -348.867 -103.038 GPRESSURE: 65000 5.39244 -31.5662 327.797 168.82 460.414 -256.512 155.494 -287.421 -130.848 PRESSAVG: 65000 -18.6111 8.78871 -27.6729 8.78871 -78.5139 15.9364 -27.6729 15.9364 -1.97742 GPRESSAVG: 65000 -19.9652 11.6112 -26.3088 3.74384 -79.0157 16.8378 -29.3158 17.1801 -2.29209 TIMING: 65000 CPU: 558.497, 0.00864476/step Wall: 558.497, 0.00864477/step, 0.0840463 hours remaining, 3886.558594 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 1797.5820 10300.9305 6912.6291 85.2664 -68082.8574 -462.7984 0.0000 0.0000 22036.0176 -27413.2302 311.4021 -49449.2478 -27244.1906 309.9706 62.0345 111.6528 310671.5811 -33.0342 -33.7577 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 331.267 -110.581 236.033 -110.581 -122.829 -175.797 236.033 -175.797 337.864 GPRESSURE: 65500 255.975 -155.125 371.41 -73.8163 58.2115 -151.642 77.448 -222.292 399.568 PRESSAVG: 65500 -6.43188 -84.2554 -7.33525 -84.2554 -64.6655 62.9881 -7.33525 62.9881 -3.42824 GPRESSAVG: 65500 -5.45026 -81.2463 -6.19286 -86.6437 -64.7011 61.5848 -3.54261 64.0553 -3.03909 TIMING: 65500 CPU: 562.784, 0.00857538/step Wall: 562.784, 0.00857538/step, 0.0821807 hours remaining, 3886.558594 MB of memory in use. ENERGY: 65500 1865.2596 10343.4784 6903.9698 75.0384 -67812.5045 -420.4271 0.0000 0.0000 21854.4938 -27190.6917 308.8369 -49045.1855 -27023.1815 310.7672 182.1007 237.9180 311796.3442 -24.8419 -24.3968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 566.497 LDB: ============== END OF LOAD BALANCING =============== 566.498 LDB: =============== DONE WITH MIGRATION ================ 566.499 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 566.838 LDB: Largest compute 128 load 0.064314 is 21.6% of average load 0.298246 LDB: Average compute 0.010223 is 3.4% of average load 0.298246 LDB: TIME 566.841 LOAD: AVG 0.298246 MAX 0.330331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.56 MB LDB: TIME 566.844 LOAD: AVG 0.298246 MAX 0.330331 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: TIME 566.848 LOAD: AVG 0.298246 MAX 0.31467 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: ============== END OF LOAD BALANCING =============== 566.851 LDB: =============== DONE WITH MIGRATION ================ 566.853 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 206.128 -230.429 78.9114 -230.429 -224.28 -234.273 78.9114 -234.273 -946.597 GPRESSURE: 66000 118.164 -242.633 53.1414 35.7211 -262.168 -254.87 166.515 -7.04462 -720.542 PRESSAVG: 66000 7.26922 -81.1659 -64.9832 -81.1659 -110.045 -17.0549 -64.9832 -17.0549 1.03732 GPRESSAVG: 66000 8.57645 -82.2084 -67.4717 -80.5995 -112.437 -19.1652 -63.588 -15.8971 0.681477 TIMING: 66000 CPU: 567.097, 0.00862605/step Wall: 567.097, 0.00862605/step, 0.0814682 hours remaining, 3886.558594 MB of memory in use. ENERGY: 66000 1904.2870 10348.6954 6950.9857 76.1796 -67728.1587 -549.0339 0.0000 0.0000 22058.4484 -26938.5966 311.7191 -48997.0450 -26693.9538 310.4514 -321.5831 -288.1823 311370.2219 -33.9127 -34.3929 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 -57.1899 -1.27514 -460.588 -1.27514 -139.281 -104.514 -460.588 -104.514 286.06 GPRESSURE: 66500 43.7695 36.3504 -360.154 7.10707 -94.8671 -261.106 -397.184 -55.5977 159.795 PRESSAVG: 66500 -30.596 -59.4729 -3.31053 -59.4729 -150.2 22.2859 -3.31053 22.2859 8.67036 GPRESSAVG: 66500 -29.3238 -59.3319 -3.07418 -60.0246 -151.424 22.1027 -4.4623 21.3769 9.45508 TIMING: 66500 CPU: 571.375, 0.00855595/step Wall: 571.375, 0.00855595/step, 0.0796179 hours remaining, 3886.558594 MB of memory in use. ENERGY: 66500 1826.4391 10247.7569 6928.1702 80.6445 -67638.6539 -688.4534 0.0000 0.0000 22062.5143 -27181.5823 311.7765 -49244.0966 -27114.4875 311.5381 29.8631 36.2324 311189.4921 -57.3751 -57.0974 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 214.903 86.9765 -153.096 86.9765 -160.06 -151.296 -153.096 -151.296 -26.6379 GPRESSURE: 67000 156.219 266.169 -7.22931 -44.5472 -32.6277 -100.249 -190.152 -165.053 -94.8986 PRESSAVG: 67000 3.12049 -59.9336 -12.3241 -59.9336 -51.7439 19.9192 -12.3241 19.9192 -18.0544 GPRESSAVG: 67000 3.7066 -60.5845 -11.9815 -58.053 -50.6212 18.6257 -13.8142 22.722 -15.56 TIMING: 67000 CPU: 575.66, 0.00856885/step Wall: 575.66, 0.00856885/step, 0.0785478 hours remaining, 3886.558594 MB of memory in use. ENERGY: 67000 1824.2938 10338.6470 6933.5994 94.2336 -67592.9685 -590.8250 0.0000 0.0000 21925.7199 -27067.3000 309.8434 -48993.0199 -26950.9685 311.8419 9.4015 9.5641 312619.8633 -22.2259 -20.8248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 580.167 LDB: ============== END OF LOAD BALANCING =============== 580.167 LDB: =============== DONE WITH MIGRATION ================ 580.168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 580.505 LDB: Largest compute 128 load 0.059606 is 20.0% of average load 0.297900 LDB: Average compute 0.010213 is 3.4% of average load 0.297900 LDB: TIME 580.509 LOAD: AVG 0.2979 MAX 0.322192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.56 MB LDB: TIME 580.511 LOAD: AVG 0.2979 MAX 0.322192 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: TIME 580.515 LOAD: AVG 0.2979 MAX 0.314322 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: ============== END OF LOAD BALANCING =============== 580.518 LDB: =============== DONE WITH MIGRATION ================ 580.52 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 290.44 -276.234 117.208 -276.234 -558.748 -540.814 117.208 -540.814 -248.945 GPRESSURE: 67500 277.792 -162.855 133.011 -213.335 -501.987 -458.119 328.541 -382.003 -278.298 PRESSAVG: 67500 -23.63 -51.2717 3.5796 -51.2717 -157.489 -41.1446 3.5796 -41.1446 -6.08715 GPRESSAVG: 67500 -23.3235 -52.3894 2.44552 -52.2747 -156.545 -39.0123 1.66767 -40.1518 -5.35395 TIMING: 67500 CPU: 579.917, 0.00851487/step Wall: 579.917, 0.00851487/step, 0.0768704 hours remaining, 3886.558594 MB of memory in use. ENERGY: 67500 1855.9944 10296.3337 6942.6481 84.7625 -67534.6181 -531.5984 0.0000 0.0000 21807.2552 -27079.2225 308.1693 -48886.4777 -26999.3456 310.3592 -172.4173 -167.4975 311871.3175 -62.4022 -61.7410 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 451.153 -71.7208 30.3897 -71.7208 819.696 -13.2968 30.3897 -13.2968 204.03 GPRESSURE: 68000 148.277 129.453 217.624 -165.701 1074.52 168.082 -24.6458 -56.5849 309.309 PRESSAVG: 68000 0.0985397 0.777418 -67.0514 0.777418 46.9124 -24.5117 -67.0514 -24.5117 -0.447492 GPRESSAVG: 68000 -1.83593 1.07467 -68.2105 0.157242 46.205 -25.0323 -66.8061 -25.9348 -2.06554 TIMING: 68000 CPU: 584.166, 0.00849684/step Wall: 584.166, 0.00849685/step, 0.0755275 hours remaining, 3886.558594 MB of memory in use. ENERGY: 68000 1873.1830 10160.8569 6988.3836 92.0442 -67808.9383 -500.1715 0.0000 0.0000 21878.3287 -27316.3134 309.1737 -49194.6421 -27234.6216 310.8555 491.6262 510.7011 312247.9648 15.5211 14.1012 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 -419.102 -282.999 -231.859 -282.999 -222.304 -220.581 -231.859 -220.581 -403.146 GPRESSURE: 68500 -276.792 -148.179 -240.13 -90.3025 -291.232 -323.51 -126.234 -72.7121 -327.486 PRESSAVG: 68500 -174.11 -53.318 -46.3761 -53.318 -112.146 -46.1071 -46.3761 -46.1071 1.10865 GPRESSAVG: 68500 -173.529 -53.7979 -45.3458 -51.5214 -110.386 -48.1412 -46.4811 -43.7034 0.265306 TIMING: 68500 CPU: 588.415, 0.00849936/step Wall: 588.415, 0.00849936/step, 0.0743694 hours remaining, 3886.558594 MB of memory in use. ENERGY: 68500 1930.0426 10345.3678 6915.4741 75.3530 -67706.3352 -570.8365 0.0000 0.0000 21953.7328 -27057.2013 310.2393 -49010.9341 -26825.2019 310.1060 -348.1841 -298.5032 313462.4334 -95.0490 -94.5498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 593.793 LDB: ============== END OF LOAD BALANCING =============== 593.793 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 593.796 LDB: ============= START OF LOAD BALANCING ============== 594.14 LDB: Largest compute 128 load 0.061635 is 20.6% of average load 0.299233 LDB: Average compute 0.010203 is 3.4% of average load 0.299233 LDB: TIME 594.142 LOAD: AVG 0.299233 MAX 0.332765 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.56 MB LDB: TIME 594.145 LOAD: AVG 0.299233 MAX 0.332765 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: TIME 594.15 LOAD: AVG 0.299233 MAX 0.315658 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: ============== END OF LOAD BALANCING =============== 594.153 LDB: =============== DONE WITH MIGRATION ================ 594.156 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 11.4302 -185.542 -183.635 -185.542 -380.725 159.32 -183.635 159.32 -267.5 GPRESSURE: 69000 58.8936 -259.11 -269.657 -302.343 -254.54 153.085 -119.632 -23.3313 -267.72 PRESSAVG: 69000 -163.393 -112.993 -29.9582 -112.993 -59.7592 -85.22 -29.9582 -85.22 -11.3444 GPRESSAVG: 69000 -163.17 -112.18 -28.879 -112.402 -61.0788 -84.2494 -28.6135 -84.2623 -11.8118 TIMING: 69000 CPU: 592.703, 0.00857545/step Wall: 592.703, 0.00857545/step, 0.0738442 hours remaining, 3886.558594 MB of memory in use. ENERGY: 69000 1885.8400 10339.4015 6870.6080 84.8191 -67716.9678 -514.8135 0.0000 0.0000 22099.1031 -26952.0097 312.2936 -49051.1128 -26686.6898 310.0826 -212.2648 -154.4553 313391.6127 -78.1657 -78.6867 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 -253.36 208.18 113.007 208.18 -196.032 107.789 113.007 107.789 -392.184 GPRESSURE: 69500 -332.257 89.0246 -149.027 300.981 -220.336 116.605 213.132 -206.66 -213.198 PRESSAVG: 69500 -124.525 -19.3199 9.72827 -19.3199 -189.015 16.7542 9.72827 16.7542 -0.331236 GPRESSAVG: 69500 -125.388 -20.6171 8.51785 -19.6655 -188.245 16.605 9.32949 16.4602 0.0850336 TIMING: 69500 CPU: 596.914, 0.00842252/step Wall: 596.914, 0.00842252/step, 0.0713574 hours remaining, 3886.558594 MB of memory in use. ENERGY: 69500 1885.8586 10276.5042 6973.3676 85.3200 -67672.9216 -650.9058 0.0000 0.0000 21856.2804 -27246.4965 308.8621 -49102.7769 -27074.8730 310.4058 -280.5252 -255.2638 312489.6674 -104.6239 -104.5162 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 55.5511 73.7727 -249.544 73.7727 -98.5478 -239.626 -249.544 -239.626 -209.55 GPRESSURE: 70000 120.573 -253.353 -107.718 -7.67766 -169.027 -300.828 -230.073 -259.98 -137.255 PRESSAVG: 70000 56.2476 -84.1125 19.97 -84.1125 -69.072 23.2677 19.97 23.2677 0.349615 GPRESSAVG: 70000 54.134 -83.2725 20.4208 -83.786 -70.9114 22.9805 19.854 23.4944 1.9639 TIMING: 70000 CPU: 601.179, 0.00853062/step Wall: 601.179, 0.00853062/step, 0.0710885 hours remaining, 3886.558594 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 1878.8880 10341.8190 6921.1974 83.1969 -67710.3169 -533.0502 0.0000 0.0000 22066.8987 -26951.3672 311.8385 -49018.2659 -26723.9457 309.8749 -84.1822 -61.9030 311669.0866 -4.1583 -4.9378 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 -503.094 -272.068 81.4312 -272.068 13.9154 -83.1133 81.4312 -83.1133 -138.144 GPRESSURE: 70500 -430.256 -177.625 243.127 -265.768 -70.5359 -228.008 286.684 22.4291 -112.197 PRESSAVG: 70500 39.6409 -60.6484 2.30675 -60.6484 -47.887 -24.426 2.30675 -24.426 5.67792 GPRESSAVG: 70500 39.7889 -58.4001 -0.722228 -59.2118 -46.8733 -22.5294 1.53048 -24.3803 4.98293 TIMING: 70500 CPU: 605.431, 0.00850331/step Wall: 605.431, 0.00850331/step, 0.0696799 hours remaining, 3886.558594 MB of memory in use. ENERGY: 70500 1857.2396 10378.8196 6888.1156 88.0964 -67567.6050 -783.1245 0.0000 0.0000 21995.4923 -27142.9661 310.8294 -49138.4583 -26934.3962 310.2986 -209.1073 -204.3297 311958.3698 -0.8561 -0.7005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 607.407 LDB: ============== END OF LOAD BALANCING =============== 607.407 LDB: =============== DONE WITH MIGRATION ================ 607.408 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 607.749 LDB: Largest compute 128 load 0.058750 is 19.7% of average load 0.298881 LDB: Average compute 0.010240 is 3.4% of average load 0.298881 LDB: TIME 607.752 LOAD: AVG 0.298881 MAX 0.327464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.56 MB LDB: TIME 607.754 LOAD: AVG 0.298881 MAX 0.327464 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: TIME 607.758 LOAD: AVG 0.298881 MAX 0.315121 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: ============== END OF LOAD BALANCING =============== 607.761 LDB: =============== DONE WITH MIGRATION ================ 607.763 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 -591.88 -286.165 -126.347 -286.165 -268.312 121.596 -126.347 121.596 -302.603 GPRESSURE: 71000 -640.447 -218.825 -20.7183 -337.602 -224.137 67.844 54.1533 171.098 -235.985 PRESSAVG: 71000 24.5844 -41.9569 3.27809 -41.9569 20.1567 -11.6636 3.27809 -11.6636 -2.63014 GPRESSAVG: 71000 25.5339 -42.4507 1.85674 -40.5027 20.4736 -10.7766 1.85623 -11.9715 -3.50353 TIMING: 71000 CPU: 609.699, 0.00853479/step Wall: 609.699, 0.00853478/step, 0.0687524 hours remaining, 3886.558594 MB of memory in use. ENERGY: 71000 1868.4745 10271.6805 6929.6771 88.3876 -67553.0645 -745.1703 0.0000 0.0000 21849.3289 -27290.6862 308.7639 -49140.0151 -27198.6521 310.1313 -387.5980 -366.8567 312175.7379 14.0370 14.1680 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 422.335 27.1854 -122.795 27.1854 252.36 -157.689 -122.795 -157.689 17.1892 GPRESSURE: 71500 597.043 -147.09 -228.073 39.2934 223.914 -29.4277 68.1196 -324.911 -116.178 PRESSAVG: 71500 -108.219 -36.2706 49.0147 -36.2706 -116.438 -51.9141 49.0147 -51.9141 7.27703 GPRESSAVG: 71500 -108.9 -35.5159 47.704 -37.8991 -116.545 -53.6825 50.5584 -52.2191 7.35855 TIMING: 71500 CPU: 613.958, 0.00851792/step Wall: 613.958, 0.00851793/step, 0.0674336 hours remaining, 3886.558594 MB of memory in use. ENERGY: 71500 1885.3847 10391.9781 6960.9238 83.5173 -67803.5430 -571.3607 0.0000 0.0000 21933.5015 -27119.5984 309.9534 -49053.0998 -26899.5938 308.8492 230.6282 234.9264 311018.6627 -72.4601 -72.6957 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 -701.246 101.401 379.016 101.401 -429.04 281.027 379.016 281.027 69.8221 GPRESSURE: 72000 -619.572 -108.701 160.469 312.964 -370.848 270.164 380.416 269.068 3.97713 PRESSAVG: 72000 43.8659 0.204703 2.5861 0.204703 -89.6285 -4.43881 2.5861 -4.43881 1.42472 GPRESSAVG: 72000 43.994 0.754204 0.617118 -0.782882 -91.0255 -3.09886 4.03097 -4.74699 2.1316 TIMING: 72000 CPU: 618.264, 0.00861241/step Wall: 618.264, 0.00861241/step, 0.0669854 hours remaining, 3886.558594 MB of memory in use. ENERGY: 72000 1894.9287 10378.4349 6949.9246 69.4488 -67563.4627 -727.2362 0.0000 0.0000 21886.4222 -27111.5399 309.2881 -48997.9620 -27023.4830 311.4213 -353.4879 -328.8142 310973.6919 -14.7793 -14.9667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 621.101 LDB: ============== END OF LOAD BALANCING =============== 621.102 LDB: =============== DONE WITH MIGRATION ================ 621.103 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 621.453 LDB: Largest compute 128 load 0.059620 is 19.9% of average load 0.300283 LDB: Average compute 0.010306 is 3.4% of average load 0.300283 LDB: TIME 621.457 LOAD: AVG 0.300283 MAX 0.339501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.56 MB LDB: TIME 621.459 LOAD: AVG 0.300283 MAX 0.339501 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: TIME 621.462 LOAD: AVG 0.300283 MAX 0.316806 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: ============== END OF LOAD BALANCING =============== 621.465 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 621.468 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 -95.9517 391.252 19.6095 391.252 197.842 -69.2996 19.6095 -69.2996 872.591 GPRESSURE: 72500 -40.1389 65.5239 -134.518 236.009 161.687 -62.6451 -34.8241 -121.945 908.35 PRESSAVG: 72500 -55.9356 -49.5676 -31.0825 -49.5676 -30.742 4.28788 -31.0825 4.28788 -11.8934 GPRESSAVG: 72500 -55.1519 -49.2136 -30.5909 -49.9775 -31.5874 5.33099 -30.2482 3.14665 -12.3797 TIMING: 72500 CPU: 622.577, 0.00862725/step Wall: 622.577, 0.00862725/step, 0.0659026 hours remaining, 3886.558594 MB of memory in use. ENERGY: 72500 1857.4560 10374.1625 6986.5591 83.5339 -67672.6673 -590.7453 0.0000 0.0000 21870.3832 -27091.3179 309.0614 -48961.7011 -26970.3861 311.0504 324.8274 343.2993 310772.2434 -32.8570 -33.0397 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 381.771 -251.429 -152.713 -251.429 575.007 -138.145 -152.713 -138.145 755.091 GPRESSURE: 73000 362.411 -143.521 -177.197 -327.893 479.956 -175.423 -47.1661 -10.7043 876.136 PRESSAVG: 73000 -62.1152 -37.273 -63.5995 -37.273 -59.4852 -17.2134 -63.5995 -17.2134 -0.255281 GPRESSAVG: 73000 -64.3048 -35.3042 -63.5656 -37.7798 -57.5018 -17.8981 -65.6368 -15.6788 -0.344916 TIMING: 73000 CPU: 626.854, 0.00855326/step Wall: 626.854, 0.00855326/step, 0.0641495 hours remaining, 3886.558594 MB of memory in use. ENERGY: 73000 1870.5618 10336.6038 6919.3166 82.6225 -67780.7869 -471.6591 0.0000 0.0000 21991.1236 -27052.2176 310.7677 -49043.3412 -26921.3095 310.2011 570.6229 572.8342 310444.2181 -40.6186 -40.7172 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 302.468 319.19 104.033 319.19 38.7276 -287.57 104.033 -287.57 608.471 GPRESSURE: 73500 423.408 268.818 70.0752 437.545 60.0049 -424.098 20.2816 -553.258 521.247 PRESSAVG: 73500 -14.2124 7.88181 -41.5911 7.88181 -70.3012 11.2853 -41.5911 11.2853 1.17757 GPRESSAVG: 73500 -14.4709 6.56465 -42.3982 8.73393 -69.9662 13.5372 -40.3847 10.3756 0.272383 TIMING: 73500 CPU: 631.183, 0.00865887/step Wall: 631.183, 0.00865887/step, 0.0637389 hours remaining, 3886.558594 MB of memory in use. ENERGY: 73500 1878.6264 10365.9402 6963.4921 77.8774 -67632.4976 -676.8171 0.0000 0.0000 21922.9440 -27100.4346 309.8042 -49023.3786 -26905.4613 311.0438 316.5555 334.8867 311703.8644 -27.7787 -28.0549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 634.882 LDB: ============== END OF LOAD BALANCING =============== 634.882 LDB: =============== DONE WITH MIGRATION ================ 634.883 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 635.228 LDB: Largest compute 128 load 0.063160 is 21.1% of average load 0.299716 LDB: Average compute 0.010240 is 3.4% of average load 0.299716 LDB: TIME 635.232 LOAD: AVG 0.299716 MAX 0.327887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.56 MB LDB: TIME 635.234 LOAD: AVG 0.299716 MAX 0.327887 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: TIME 635.238 LOAD: AVG 0.299716 MAX 0.316133 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3886.56 MB LDB: ============== END OF LOAD BALANCING =============== 635.241 LDB: =============== DONE WITH MIGRATION ================ 635.244 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 -331.239 67.3673 -12.5941 67.3673 -343.03 -96.7708 -12.5941 -96.7708 138.919 GPRESSURE: 74000 -212.699 -45.4959 -71.7473 69.1052 -376.548 -77.9376 83.5152 -103.753 135.045 PRESSAVG: 74000 -63.1084 14.7574 -16.3723 14.7574 -123.897 2.12779 -16.3723 2.12779 0.534227 GPRESSAVG: 74000 -64.5435 15.7354 -16.7497 14.6048 -125.148 3.05355 -14.067 1.72649 2.20619 TIMING: 74000 CPU: 635.482, 0.00859748/step Wall: 635.482, 0.00859748/step, 0.0620929 hours remaining, 3886.558594 MB of memory in use. ENERGY: 74000 1863.8299 10333.2790 6890.7662 84.5486 -67559.3737 -676.5763 0.0000 0.0000 22063.6705 -26999.8559 311.7929 -49063.5263 -26700.6253 310.5458 -178.4500 -151.4008 311394.5146 -62.1572 -62.4950 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 -102.507 262.939 -74.2682 262.939 -52.4211 -246.709 -74.2682 -246.709 231.925 GPRESSURE: 74500 -230.864 -72.7421 -156.873 164.119 97.0277 -193.88 -1.48317 -372.549 276.624 PRESSAVG: 74500 -108.551 14.7656 20.4786 14.7656 -166.871 14.4867 20.4786 14.4867 14.1766 GPRESSAVG: 74500 -109.213 16.1132 19.2517 17.4902 -167.817 14.1866 20.7256 15.7522 15.4334 TIMING: 74500 CPU: 639.75, 0.00853504/step Wall: 639.75, 0.00853504/step, 0.0604565 hours remaining, 3892.558594 MB of memory in use. ENERGY: 74500 1852.2329 10404.4118 6924.3355 92.0197 -67645.7200 -667.8772 0.0000 0.0000 22008.4601 -27032.1373 311.0127 -49040.5974 -26837.7590 310.8300 25.6656 47.5960 311220.5238 -87.0820 -87.1991 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 -289.767 126.821 138.105 126.821 60.4099 -272.463 138.105 -272.463 -688.049 GPRESSURE: 75000 -204.668 186.543 297.91 305.298 26.8108 -326.263 28.8106 -218.519 -593.712 PRESSAVG: 75000 -135.044 44.5185 -71.1113 44.5185 -110.891 4.384 -71.1113 4.384 -0.907786 GPRESSAVG: 75000 -135.043 45.3323 -70.9148 43.4615 -114.929 1.54407 -70.0284 4.19153 -0.508032 TIMING: 75000 CPU: 644.051, 0.00860278/step Wall: 644.051, 0.00860278/step, 0.0597415 hours remaining, 3892.558594 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 1900.8909 10333.7467 6891.7151 91.2992 -67590.0716 -677.8429 0.0000 0.0000 21891.9273 -27158.3353 309.3659 -49050.2625 -27021.4307 311.2680 -305.8020 -257.1896 311137.1514 -82.2812 -83.4933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 648.605 LDB: ============== END OF LOAD BALANCING =============== 648.605 LDB: =============== DONE WITH MIGRATION ================ 648.606 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 648.952 LDB: Largest compute 128 load 0.069799 is 23.3% of average load 0.300137 LDB: Average compute 0.010279 is 3.4% of average load 0.300137 LDB: TIME 648.954 LOAD: AVG 0.300137 MAX 0.333886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3892.56 MB LDB: TIME 648.957 LOAD: AVG 0.300137 MAX 0.333886 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3892.56 MB LDB: TIME 648.962 LOAD: AVG 0.300137 MAX 0.316649 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3892.56 MB LDB: ============== END OF LOAD BALANCING =============== 648.965 LDB: =============== DONE WITH MIGRATION ================ 648.967 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -398.426 -197.393 -368.467 -197.393 -108.365 -148.533 -368.467 -148.533 291.217 GPRESSURE: 75500 -338.952 -118.769 -366.652 -104.408 -110.71 41.3964 -322.084 -88.7867 316.911 PRESSAVG: 75500 -68.8383 20.2698 -68.8406 20.2698 -11.9048 37.5646 -68.8406 37.5646 -10.8966 GPRESSAVG: 75500 -67.3399 20.2829 -70.7902 19.2856 -10.5322 34.1554 -67.7879 37.2597 -13.0461 TIMING: 75500 CPU: 648.384, 0.00866578/step Wall: 648.384, 0.00866578/step, 0.0589754 hours remaining, 3892.558594 MB of memory in use. ENERGY: 75500 1863.7325 10198.1515 6967.6343 72.2708 -67562.7378 -666.4350 0.0000 0.0000 21971.9399 -27155.4437 310.4966 -49127.3836 -26921.0305 310.0604 -71.8579 -44.2505 312257.8906 -30.5466 -30.3060 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 188.025 264.034 18.6206 264.034 -525.044 401.339 18.6206 401.339 21.483 GPRESSURE: 76000 203.152 268.042 -24.7547 286.723 -460.688 403.66 124.73 51.9331 36.8072 PRESSAVG: 76000 -49.9853 -6.59315 -69.0943 -6.59315 -27.6102 -53.8527 -69.0943 -53.8527 -8.48352 GPRESSAVG: 76000 -50.3568 -6.38487 -67.6503 -6.82734 -27.5605 -54.9088 -67.448 -54.1371 -7.44519 TIMING: 76000 CPU: 652.664, 0.00855951/step Wall: 652.664, 0.00855951/step, 0.0570634 hours remaining, 3892.558594 MB of memory in use. ENERGY: 76000 1796.7916 10280.7770 6941.8897 76.4179 -67492.0295 -713.0095 0.0000 0.0000 21895.9159 -27213.2469 309.4222 -49109.1628 -27044.1398 309.5600 -105.1785 -73.5762 311263.8619 -28.6930 -28.4541 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 85.982 105.757 -365.314 105.757 301.213 211.595 -365.314 211.595 -45.5023 GPRESSURE: 76500 220.928 201.147 -297.74 145.805 423.554 250.183 -220.648 -46.6201 -163.973 PRESSAVG: 76500 22.7142 78.0718 -15.6962 78.0718 41.0337 43.0989 -15.6962 43.0989 -8.07806 GPRESSAVG: 76500 22.198 79.4221 -16.9064 77.5106 38.9066 43.8767 -14.6703 42.8404 -8.05377 TIMING: 76500 CPU: 656.95, 0.00857234/step Wall: 656.95, 0.00857234/step, 0.0559583 hours remaining, 3892.558594 MB of memory in use. ENERGY: 76500 1884.8937 10366.7451 6896.7523 84.3484 -67530.0167 -848.6179 0.0000 0.0000 21943.6545 -27202.2406 310.0969 -49145.8951 -26996.9948 310.3105 113.8977 160.1694 310474.7127 18.5566 17.6836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 662.377 LDB: ============== END OF LOAD BALANCING =============== 662.377 LDB: =============== DONE WITH MIGRATION ================ 662.378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 662.719 LDB: Largest compute 128 load 0.067026 is 22.3% of average load 0.300316 LDB: Average compute 0.010297 is 3.4% of average load 0.300316 LDB: TIME 662.722 LOAD: AVG 0.300316 MAX 0.325512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3892.56 MB LDB: TIME 662.724 LOAD: AVG 0.300316 MAX 0.325512 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3892.56 MB LDB: TIME 662.727 LOAD: AVG 0.300316 MAX 0.316723 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3892.56 MB LDB: ============== END OF LOAD BALANCING =============== 662.73 LDB: =============== DONE WITH MIGRATION ================ 662.732 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 -405.924 -130.358 -107.922 -130.358 -348.906 -326.526 -107.922 -326.526 -177.395 GPRESSURE: 77000 -408.997 -8.93048 -131.827 18.0753 -302.478 -293.787 -27.1829 -296.048 -116.635 PRESSAVG: 77000 30.5125 115.527 -23.8164 115.527 5.96222 -50.8617 -23.8164 -50.8617 -14.3894 GPRESSAVG: 77000 33.3475 116.141 -25.2154 116.097 6.41503 -50.308 -23.6311 -48.96 -15.1378 TIMING: 77000 CPU: 661.279, 0.00865843/step Wall: 661.279, 0.00865844/step, 0.0553178 hours remaining, 3892.558594 MB of memory in use. ENERGY: 77000 1946.1262 10255.6044 6916.7779 75.6166 -67529.8825 -860.5606 0.0000 0.0000 21814.2800 -27382.0380 308.2686 -49196.3179 -27292.5215 309.8888 -310.7413 -276.0364 310060.7910 7.3618 8.2082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 154.472 -155.633 -21.4223 -155.633 51.4804 -360.174 -21.4223 -360.174 279.078 GPRESSURE: 77500 154.781 -23.2176 -3.55432 -185.432 79.3576 -328.243 -120.866 -182.794 208.78 PRESSAVG: 77500 -42.7822 -17.1483 37.4398 -17.1483 -17.9181 -3.5375 37.4398 -3.5375 -7.07741 GPRESSAVG: 77500 -42.8125 -14.8911 36.5426 -16.7956 -18.6255 -3.42825 37.2323 -4.74776 -4.6767 TIMING: 77500 CPU: 665.551, 0.00854422/step Wall: 665.551, 0.00854422/step, 0.0534014 hours remaining, 3892.558594 MB of memory in use. ENERGY: 77500 1806.0868 10177.7477 6885.6177 89.9750 -67972.3570 -566.3841 0.0000 0.0000 21814.0541 -27765.2596 308.2654 -49579.3137 -27720.3801 308.7570 161.6766 147.6397 310692.0681 -22.5926 -22.0382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 357.922 145.887 527.499 145.887 -44.3646 166.338 527.499 166.338 373.208 GPRESSURE: 78000 331.239 32.2107 512.704 125.726 -42.7448 93.0157 476.424 121.643 478.797 PRESSAVG: 78000 25.9115 -26.6989 61.3667 -26.6989 26.5392 14.6066 61.3667 14.6066 0.126306 GPRESSAVG: 78000 23.6919 -26.09 61.2998 -27.5701 26.7604 15.7167 61.5534 14.5612 2.36488 TIMING: 78000 CPU: 669.798, 0.00849396/step Wall: 669.798, 0.00849396/step, 0.0519075 hours remaining, 3892.558594 MB of memory in use. ENERGY: 78000 1861.2774 10370.5549 6904.1720 84.7754 -67900.1372 -579.7715 0.0000 0.0000 21669.4819 -27589.6470 306.2224 -49259.1289 -27580.5302 308.6103 228.9218 255.7638 310775.9354 17.5256 17.6057 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 -171.584 -139.355 394.616 -139.355 67.3777 136.647 394.616 136.647 521.053 GPRESSURE: 78500 -29.5446 -39.6702 249.903 -210.328 55.8738 171.766 378.272 274.106 497.839 PRESSAVG: 78500 -16.7088 1.67417 -50.2346 1.67417 -24.941 -39.5223 -50.2346 -39.5223 -1.35768 GPRESSAVG: 78500 -18.9513 2.23471 -49.5286 1.72811 -25.5363 -38.5153 -50.0031 -39.8468 -1.20563 TIMING: 78500 CPU: 674.069, 0.00854249/step Wall: 674.069, 0.00854249/step, 0.0510177 hours remaining, 3892.558594 MB of memory in use. ENERGY: 78500 1881.1999 10288.9410 6917.4017 85.4559 -67752.7858 -726.7530 0.0000 0.0000 21943.8857 -27362.6546 310.1001 -49306.5403 -27154.8406 308.0829 138.9489 174.7228 311620.8698 -14.3358 -15.2311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 676.044 LDB: ============== END OF LOAD BALANCING =============== 676.045 LDB: =============== DONE WITH MIGRATION ================ 676.046 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 676.389 LDB: Largest compute 128 load 0.058701 is 19.6% of average load 0.300085 LDB: Average compute 0.010256 is 3.4% of average load 0.300085 LDB: TIME 676.392 LOAD: AVG 0.300085 MAX 0.324479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3892.56 MB LDB: TIME 676.394 LOAD: AVG 0.300085 MAX 0.324479 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3892.56 MB LDB: TIME 676.397 LOAD: AVG 0.300085 MAX 0.316595 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3892.56 MB LDB: ============== END OF LOAD BALANCING =============== 676.4 LDB: =============== DONE WITH MIGRATION ================ 676.402 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 223.891 -29.7703 -703.059 -29.7703 144.543 385.719 -703.059 385.719 -12.5867 GPRESSURE: 79000 106.118 5.54988 -635.849 -20.9847 224.406 351.898 -783.687 439.142 152.541 PRESSAVG: 79000 -53.4902 7.77285 -83.1999 7.77285 -123.533 -38.9997 -83.1999 -38.9997 0.645545 GPRESSAVG: 79000 -53.7129 8.23203 -83.7419 9.51475 -123.406 -41.6618 -81.5241 -38.7628 0.735581 TIMING: 79000 CPU: 679.002, 0.00986563/step Wall: 679.002, 0.00986563/step, 0.0575495 hours remaining, 3892.558594 MB of memory in use. ENERGY: 79000 1818.7446 10388.1457 6900.9130 76.0260 -67733.3952 -618.5091 0.0000 0.0000 22059.0202 -27109.0548 311.7272 -49168.0750 -26835.0648 308.1673 118.6155 161.0218 310672.8385 -58.7924 -58.7944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 -81.055 -109 126.702 -109 334.627 83.4856 126.702 83.4856 -242.807 GPRESSURE: 79500 22.4052 -32.9033 10.192 -61.8422 364.093 -8.04396 145.255 -108.801 -302.464 PRESSAVG: 79500 -87.8651 -37.1068 -55.7158 -37.1068 -94.6564 18.6711 -55.7158 18.6711 -8.64709 GPRESSAVG: 79500 -88.8047 -35.6108 -54.4789 -37.5923 -94.7446 17.2661 -56.5739 19.7475 -7.5609 TIMING: 79500 CPU: 683.278, 0.00855148/step Wall: 683.278, 0.00855148/step, 0.0486959 hours remaining, 3892.558594 MB of memory in use. ENERGY: 79500 1891.4107 10364.7554 6884.3562 74.9789 -67462.8102 -715.1498 0.0000 0.0000 22011.5452 -26950.9137 311.0563 -48962.4589 -26717.8522 310.9120 3.5884 28.0113 310835.4699 -63.7229 -63.7034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 -515.097 13.01 -68.9161 13.01 -256.405 74.8873 -68.9161 74.8873 -538.607 GPRESSURE: 80000 -525.348 172.721 -10.5914 196.643 -301.656 -127.939 -60.6824 106.319 -383.008 PRESSAVG: 80000 -101.202 46.3168 -31.4794 46.3168 -113.904 -57.378 -31.4794 -57.378 5.75808 GPRESSAVG: 80000 -101.512 48.0057 -30.3674 46.0192 -115.994 -59.4891 -31.1419 -56.706 5.74235 TIMING: 80000 CPU: 687.555, 0.00855352/step Wall: 687.555, 0.00855352/step, 0.0475196 hours remaining, 3892.558594 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 1887.6394 10222.5278 6889.9776 77.5344 -67667.7042 -788.7717 0.0000 0.0000 21998.9321 -27379.8646 310.8780 -49378.7967 -27199.7701 310.8199 -436.7028 -403.3373 311119.9619 -69.7826 -70.5880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 690.397 LDB: ============== END OF LOAD BALANCING =============== 690.397 LDB: =============== DONE WITH MIGRATION ================ 690.399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 690.741 LDB: Largest compute 128 load 0.060161 is 20.0% of average load 0.300529 LDB: Average compute 0.010273 is 3.4% of average load 0.300529 LDB: TIME 690.745 LOAD: AVG 0.300529 MAX 0.328964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3892.56 MB LDB: TIME 690.747 LOAD: AVG 0.300529 MAX 0.328964 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3892.56 MB LDB: TIME 690.749 LOAD: AVG 0.300529 MAX 0.316874 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3892.56 MB LDB: ============== END OF LOAD BALANCING =============== 690.752 LDB: =============== DONE WITH MIGRATION ================ 690.754 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 -222.004 371.332 266.547 371.332 -684.809 49.3002 266.547 49.3002 -98.4175 GPRESSURE: 80500 -245.26 338.948 191.387 361.873 -632.102 -6.88689 337.863 224.134 -10.226 PRESSAVG: 80500 -75.2738 32.3467 8.99782 32.3467 -132.084 -38.6094 8.99782 -38.6094 13.4934 GPRESSAVG: 80500 -74.5025 34.2562 7.17727 33.6114 -131.689 -35.0845 9.31518 -38.6175 14.4411 TIMING: 80500 CPU: 691.83, 0.00855029/step Wall: 691.83, 0.00855029/step, 0.0463141 hours remaining, 3892.558594 MB of memory in use. ENERGY: 80500 1884.1039 10476.9599 6903.9904 87.0779 -67872.2159 -727.0387 0.0000 0.0000 21906.3805 -27340.7420 309.5701 -49247.1225 -27146.7364 309.1516 -335.0769 -295.8624 310452.1893 -64.6214 -63.9168 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 -139.747 236.73 18.4589 236.73 -52.9821 27.3704 18.4589 27.3704 -152.865 GPRESSURE: 81000 -174.047 194.08 -1.35774 178.24 47.1156 -5.87166 61.305 183.28 -206.62 PRESSAVG: 81000 -52.8357 31.575 40.649 31.575 63.6997 7.41827 40.649 7.41827 -0.232008 GPRESSAVG: 81000 -52.528 32.3074 40.7396 31.038 64.1331 9.38076 39.5528 4.97161 0.97234 TIMING: 81000 CPU: 696.088, 0.00851655/step Wall: 696.088, 0.00851655/step, 0.0449485 hours remaining, 3892.558594 MB of memory in use. ENERGY: 81000 1872.7509 10239.7472 6858.4206 83.9301 -67776.8122 -709.1097 0.0000 0.0000 22085.9467 -27345.1264 312.1077 -49431.0731 -27172.8376 309.7419 -115.1978 -111.1838 310497.9548 3.5440 4.1925 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 27.7049 116.575 118.593 116.575 -862.956 49.301 118.593 49.301 90.9942 GPRESSURE: 81500 -45.4145 257.383 -1.65608 327.94 -816.664 71.8825 26.5808 201.724 160.804 PRESSAVG: 81500 -48.9147 -31.0028 29.0356 -31.0028 -91.6527 -23.027 29.0356 -23.027 13.2877 GPRESSAVG: 81500 -49.4812 -30.9596 30.2182 -30.5438 -90.6561 -23.6581 28.2445 -22.1166 14.2058 TIMING: 81500 CPU: 700.392, 0.00860797/step Wall: 700.392, 0.00860797/step, 0.0442354 hours remaining, 3904.558594 MB of memory in use. ENERGY: 81500 1855.6497 10347.9557 6852.8402 83.5801 -67858.2232 -623.3083 0.0000 0.0000 21815.9583 -27525.5476 308.2923 -49341.5059 -27419.1224 309.8764 -248.0858 -233.7582 310325.9138 -42.4266 -41.9772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 704.064 LDB: ============== END OF LOAD BALANCING =============== 704.064 LDB: =============== DONE WITH MIGRATION ================ 704.065 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 704.408 LDB: Largest compute 128 load 0.064812 is 21.5% of average load 0.301086 LDB: Average compute 0.010290 is 3.4% of average load 0.301086 LDB: TIME 704.41 LOAD: AVG 0.301086 MAX 0.326415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3904.56 MB LDB: TIME 704.413 LOAD: AVG 0.301086 MAX 0.326415 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3904.56 MB LDB: TIME 704.415 LOAD: AVG 0.301086 MAX 0.317667 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3904.56 MB LDB: ============== END OF LOAD BALANCING =============== 704.417 LDB: =============== DONE WITH MIGRATION ================ 704.42 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 -611.552 -345.557 169.822 -345.557 -357.166 271.034 169.822 271.034 -287.071 GPRESSURE: 82000 -528.571 -368.828 244.624 -190.428 -394.565 313.263 248.285 140.661 -267.368 PRESSAVG: 82000 -114.741 64.5958 21.7336 64.5958 -15.7228 -17.6598 21.7336 -17.6598 -6.27865 GPRESSAVG: 82000 -115.414 66.2049 19.3033 65.044 -18.8563 -18.268 24.9596 -18.1618 -7.26499 TIMING: 82000 CPU: 704.669, 0.00855464/step Wall: 704.669, 0.00855464/step, 0.0427732 hours remaining, 3904.558594 MB of memory in use. ENERGY: 82000 1904.9933 10290.1078 6913.9787 76.0836 -67699.6840 -692.1577 0.0000 0.0000 21977.8431 -27228.8352 310.5800 -49206.6783 -26991.8738 309.2427 -418.5962 -396.8347 310902.9990 -45.5807 -47.1784 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 449.637 177.311 -307.919 177.311 443.495 -556.234 -307.919 -556.234 652.27 GPRESSURE: 82500 376.722 121.152 -179.72 222.366 435.665 -575.48 -254.279 -429.929 721.98 PRESSAVG: 82500 -70.539 -2.5112 -29.4944 -2.5112 -17.9541 -14.0506 -29.4944 -14.0506 1.43418 GPRESSAVG: 82500 -68.9328 -1.5084 -27.7368 -2.00052 -18.1422 -12.6356 -29.9092 -13.8128 0.223675 TIMING: 82500 CPU: 708.935, 0.00853116/step Wall: 708.935, 0.00853116/step, 0.0414709 hours remaining, 3904.558594 MB of memory in use. ENERGY: 82500 1799.6919 10334.6473 6901.9869 69.9631 -67771.4866 -595.9580 0.0000 0.0000 21871.0057 -27390.1498 309.0702 -49261.1554 -27286.0850 310.4433 515.1341 511.4556 310233.3921 -29.0196 -28.9504 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 -328.349 160.512 163.672 160.512 -834.806 -95.9075 163.672 -95.9075 -860.684 GPRESSURE: 83000 -147.58 206.522 283.875 181.461 -773.412 -161.013 126.861 118.674 -990.757 PRESSAVG: 83000 45.9535 37.3562 -23.0866 37.3562 -49.4106 -3.80982 -23.0866 -3.80982 3.9281 GPRESSAVG: 83000 48.4218 32.3536 -23.1068 39.6018 -50.914 -4.16132 -21.6462 -5.8287 5.82907 TIMING: 83000 CPU: 713.195, 0.0085201/step Wall: 713.195, 0.0085201/step, 0.0402338 hours remaining, 3904.558594 MB of memory in use. ENERGY: 83000 1868.0385 10409.3292 6938.4573 89.9620 -67698.8018 -753.6552 0.0000 0.0000 22150.2612 -26996.4088 313.0165 -49146.6700 -26722.7970 310.2555 -674.6130 -637.2498 310803.0094 0.1570 1.1123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 717.705 LDB: ============== END OF LOAD BALANCING =============== 717.705 LDB: =============== DONE WITH MIGRATION ================ 717.707 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 718.048 LDB: Largest compute 128 load 0.067854 is 22.7% of average load 0.298616 LDB: Average compute 0.010243 is 3.4% of average load 0.298616 LDB: TIME 718.051 LOAD: AVG 0.298616 MAX 0.327594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3904.56 MB LDB: TIME 718.053 LOAD: AVG 0.298616 MAX 0.327594 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3904.56 MB LDB: TIME 718.058 LOAD: AVG 0.298616 MAX 0.315025 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3904.56 MB LDB: ============== END OF LOAD BALANCING =============== 718.061 LDB: =============== DONE WITH MIGRATION ================ 718.063 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 -162.79 503.58 171.378 503.58 461.845 -259.496 171.378 -259.496 255.459 GPRESSURE: 83500 -252.212 529.836 119.949 317.678 571.712 -258.75 341.619 -98.9497 252.021 PRESSAVG: 83500 0.0109393 74.0299 10.3516 74.0299 38.3738 5.63295 10.3516 5.63295 2.89607 GPRESSAVG: 83500 -0.225335 76.3312 10.6874 74.6195 36.0253 6.09505 11.7155 4.99292 3.25568 TIMING: 83500 CPU: 717.462, 0.00853448/step Wall: 717.462, 0.00853448/step, 0.0391164 hours remaining, 3904.558594 MB of memory in use. ENERGY: 83500 1823.3502 10403.1416 6932.2225 92.6606 -67507.7008 -684.9784 0.0000 0.0000 21983.2980 -26958.0063 310.6571 -48941.3043 -26744.0551 311.5319 184.8380 190.5072 311632.8832 13.7603 13.0185 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 -491.144 -140.807 -168.576 -140.807 -719.933 41.4021 -168.576 41.4021 -956.654 GPRESSURE: 84000 -496.605 -246.984 -151.052 -148.171 -743.954 23.1909 -133.263 98.5899 -928.882 PRESSAVG: 84000 -87.0892 20.0038 -35.5497 20.0038 -16.3191 7.04483 -35.5497 7.04483 -6.1882 GPRESSAVG: 84000 -87.4161 18.4348 -37.017 22.0344 -16.3079 7.48239 -37.2034 6.22432 -5.68296 TIMING: 84000 CPU: 721.706, 0.00848659/step Wall: 721.706, 0.00848659/step, 0.0377182 hours remaining, 3904.558594 MB of memory in use. ENERGY: 84000 1903.0171 10394.8056 6904.7121 84.7347 -67675.3509 -693.3393 0.0000 0.0000 21919.7527 -27161.6681 309.7591 -49081.4207 -27005.2091 310.8784 -722.5771 -723.1472 311810.3154 -36.5321 -36.4690 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 -30.6961 178.122 -307.222 178.122 30.6847 -394.495 -307.222 -394.495 -313.571 GPRESSURE: 84500 90.7847 191.809 -350.519 157.688 22.5645 -335.641 -328.512 -134.067 -459.44 PRESSAVG: 84500 37.6016 -24.9672 57.0901 -24.9672 11.0557 6.23811 57.0901 6.23811 -6.06108 GPRESSAVG: 84500 38.6825 -27.7209 58.5036 -24.7669 11.1464 3.87829 57.609 6.82945 -4.88811 TIMING: 84500 CPU: 725.979, 0.00854737/step Wall: 725.979, 0.00854737/step, 0.0368012 hours remaining, 3910.558594 MB of memory in use. ENERGY: 84500 1868.5059 10311.2932 6940.6528 85.0337 -67945.9236 -606.1260 0.0000 0.0000 21802.4116 -27544.1523 308.1009 -49346.5640 -27469.0901 310.8582 -104.5274 -115.3636 310803.6532 14.1988 14.9803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 731.402 LDB: ============== END OF LOAD BALANCING =============== 731.402 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 731.404 LDB: ============= START OF LOAD BALANCING ============== 731.746 LDB: Largest compute 128 load 0.062694 is 20.9% of average load 0.299636 LDB: Average compute 0.010285 is 3.4% of average load 0.299636 LDB: TIME 731.749 LOAD: AVG 0.299636 MAX 0.325306 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 731.752 LOAD: AVG 0.299636 MAX 0.325306 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 731.757 LOAD: AVG 0.299636 MAX 0.316053 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 731.76 LDB: =============== DONE WITH MIGRATION ================ 731.762 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 -267.693 117.394 -239.744 117.394 -236.802 -77.6534 -239.744 -77.6534 -516.683 GPRESSURE: 85000 -211.197 -27.5837 -263.307 137.788 -287.55 -136.988 -203.63 33.3098 -416.126 PRESSAVG: 85000 24.3909 32.1072 48.7018 32.1072 8.21008 35.4635 48.7018 35.4635 -14.8259 GPRESSAVG: 85000 24.7933 33.641 50.3414 28.1084 6.41648 35.9103 49.5677 36.5033 -13.778 TIMING: 85000 CPU: 730.312, 0.00866484/step Wall: 730.312, 0.00866484/step, 0.0361035 hours remaining, 3910.558594 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 1882.2494 10327.9518 6922.4445 81.3219 -67838.1703 -693.3647 0.0000 0.0000 21869.6136 -27447.9539 309.0506 -49317.5674 -27281.6949 309.4665 -340.3928 -304.9574 310329.7938 5.9250 5.8106 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 -225.032 167.164 -203.338 167.164 -605.61 -55.1251 -203.338 -55.1251 446.106 GPRESSURE: 85500 -125.396 -34.2793 -228.256 24.7051 -598.632 20.0482 -85.376 -100.769 418.291 PRESSAVG: 85500 -135.166 2.67704 11.7223 2.67704 13.7072 -7.59693 11.7223 -7.59693 -4.04482 GPRESSAVG: 85500 -132.23 1.83072 11.6099 5.22688 11.935 -9.1527 10.804 -7.68539 -2.93736 TIMING: 85500 CPU: 734.598, 0.00857154/step Wall: 734.598, 0.00857154/step, 0.0345243 hours remaining, 3910.558594 MB of memory in use. ENERGY: 85500 1884.2230 10212.8951 6926.4576 79.8467 -67781.9446 -728.3440 0.0000 0.0000 22060.0144 -27346.8518 311.7412 -49406.8662 -27174.5610 309.8187 -128.1788 -101.9122 311326.6218 -41.8344 -41.0774 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 -613.161 -328.094 -571.769 -328.094 86.285 -30.1909 -571.769 -30.1909 105.231 GPRESSURE: 86000 -592.35 -357.529 -467.671 -224.421 94.3999 -97.1827 -757.832 183.623 212.348 PRESSAVG: 86000 -56.5414 8.18729 -33.3727 8.18729 -17.7107 17.9106 -33.3727 17.9106 5.27721 GPRESSAVG: 86000 -57.276 8.65726 -33.0442 9.26288 -16.8701 18.1702 -34.1967 19.5828 6.94293 TIMING: 86000 CPU: 738.882, 0.0085686/step Wall: 738.882, 0.0085686/step, 0.0333223 hours remaining, 3910.558594 MB of memory in use. ENERGY: 86000 1906.3285 10346.4842 6902.9688 85.9661 -67940.3950 -789.6512 0.0000 0.0000 21985.3972 -27502.9014 310.6867 -49488.2986 -27295.5011 309.5317 -140.5481 -95.2008 309863.4307 -22.9916 -22.4011 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 -136.043 -54.6871 -49.4131 -54.6871 -369.745 -345.071 -49.4131 -345.071 259.048 GPRESSURE: 86500 -90.5852 -11.7288 -71.7643 -47.9905 -209.208 -496.418 3.7329 -430.521 164.603 PRESSAVG: 86500 -95.1364 1.70498 4.47115 1.70498 -38.7685 -22.3091 4.47115 -22.3091 14.3899 GPRESSAVG: 86500 -95.4033 2.05677 6.17847 2.8873 -38.9049 -22.6991 2.43471 -23.9949 13.0002 TIMING: 86500 CPU: 743.139, 0.008514/step Wall: 743.139, 0.008514/step, 0.0319275 hours remaining, 3910.558594 MB of memory in use. ENERGY: 86500 1879.1789 10322.1063 6873.3069 87.2776 -67829.9190 -751.2171 0.0000 0.0000 22056.7724 -27362.4940 311.6954 -49419.2664 -27182.0854 309.3634 -82.2467 -45.0634 310367.0822 -39.8384 -40.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 745.113 LDB: ============== END OF LOAD BALANCING =============== 745.114 LDB: =============== DONE WITH MIGRATION ================ 745.115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 745.452 LDB: Largest compute 128 load 0.061133 is 20.4% of average load 0.299747 LDB: Average compute 0.010297 is 3.4% of average load 0.299747 LDB: TIME 745.455 LOAD: AVG 0.299747 MAX 0.323308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 745.457 LOAD: AVG 0.299747 MAX 0.323308 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 745.46 LOAD: AVG 0.299747 MAX 0.316068 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 745.463 LDB: =============== DONE WITH MIGRATION ================ 745.465 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 -593.14 -135.677 303.547 -135.677 -496.636 -273.957 303.547 -273.957 133.956 GPRESSURE: 87000 -536.411 181.9 424.526 18.3457 -321.683 -222.327 236.456 -446.891 46.6697 PRESSAVG: 87000 -44.9628 22.9316 -45.982 22.9316 -114.979 -37.0539 -45.982 -37.0539 -8.82051 GPRESSAVG: 87000 -47.3295 21.9086 -43.4038 22.4525 -112.652 -35.3815 -47.5301 -37.8098 -8.45753 TIMING: 87000 CPU: 747.412, 0.00854556/step Wall: 747.412, 0.00854556/step, 0.030859 hours remaining, 3910.558594 MB of memory in use. ENERGY: 87000 1867.9778 10311.3102 6887.3927 86.6301 -67439.3052 -814.3477 0.0000 0.0000 22142.2270 -26958.1151 312.9030 -49100.3421 -26601.7395 309.9170 -318.6063 -270.4749 311647.6224 -56.2540 -56.1463 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 -18.5814 -358.983 148.119 -358.983 -59.5734 -221.2 148.119 -221.2 -86.1261 GPRESSURE: 87500 -16.5824 -323.095 96.9709 -179.968 5.50858 -141.771 244.921 -336.629 -49.6135 PRESSAVG: 87500 -38.8609 -7.94137 -27.1584 -7.94137 -18.4775 -49.4709 -27.1584 -49.4709 5.45611 GPRESSAVG: 87500 -39.0693 -7.86472 -27.3073 -8.61949 -16.4157 -48.6312 -26.3668 -47.7916 5.17346 TIMING: 87500 CPU: 751.654, 0.00848411/step Wall: 751.654, 0.00848411/step, 0.0294587 hours remaining, 3910.558594 MB of memory in use. ENERGY: 87500 1852.5621 10473.1153 6882.9582 82.5387 -67605.1416 -713.9181 0.0000 0.0000 22023.0758 -27004.8096 311.2192 -49027.8853 -26785.8724 310.9014 -54.7603 -20.2291 311387.9007 -17.2941 -16.7705 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 651.829 -517.595 -125.393 -517.595 -65.4561 -96.9151 -125.393 -96.9151 771.569 GPRESSURE: 88000 827.583 -423.247 137.797 -392.595 -13.9587 -125.865 -167.363 -95.8223 645.187 PRESSAVG: 88000 8.94323 -14.2133 -33.5868 -14.2133 -121.663 -28.0895 -33.5868 -28.0895 7.26154 GPRESSAVG: 88000 9.71506 -12.4862 -36.1422 -16.1909 -123.9 -29.5433 -32.8547 -26.7588 9.06495 TIMING: 88000 CPU: 755.912, 0.00851618/step Wall: 755.912, 0.00851618/step, 0.0283873 hours remaining, 3910.558594 MB of memory in use. ENERGY: 88000 1861.5415 10429.4759 6932.0138 87.0135 -67675.5274 -636.6125 0.0000 0.0000 22009.2265 -26992.8689 311.0235 -49002.0953 -26842.2616 312.5164 452.6471 486.2704 310981.9589 -35.1527 -35.0400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 758.731 LDB: ============== END OF LOAD BALANCING =============== 758.732 LDB: =============== DONE WITH MIGRATION ================ 758.732 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 759.076 LDB: Largest compute 128 load 0.062366 is 20.6% of average load 0.302068 LDB: Average compute 0.010261 is 3.4% of average load 0.302068 LDB: TIME 759.079 LOAD: AVG 0.302068 MAX 0.329826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 759.081 LOAD: AVG 0.302068 MAX 0.329826 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 759.086 LOAD: AVG 0.302068 MAX 0.318561 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 759.089 LDB: =============== DONE WITH MIGRATION ================ 759.091 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 -558.261 154.372 -15.5582 154.372 -137.749 195.329 -15.5582 195.329 -523.494 GPRESSURE: 88500 -455.043 226.32 -127.623 234.059 -34.3678 178.982 -198.092 360.439 -598.121 PRESSAVG: 88500 -52.5083 -1.41738 -22.8906 -1.41738 -107.941 2.78664 -22.8906 2.78664 7.47202 GPRESSAVG: 88500 -52.7966 0.332855 -23.7495 0.460962 -107.197 3.06514 -22.8869 2.03668 7.28623 TIMING: 88500 CPU: 760.179, 0.00853467/step Wall: 760.179, 0.00853467/step, 0.0272635 hours remaining, 3910.558594 MB of memory in use. ENERGY: 88500 1883.5973 10415.7197 6941.6940 82.9993 -67576.0797 -743.7338 0.0000 0.0000 21855.5298 -27140.2734 308.8515 -48995.8032 -26996.2780 311.9775 -406.5014 -362.5109 311664.2672 -50.9924 -50.9025 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 -558.249 -8.41865 -158.715 -8.41865 -282.361 2.61528 -158.715 2.61528 -297.011 GPRESSURE: 89000 -372.872 21.2407 -32.2128 13.4829 -236.265 -132.237 147.625 129.858 -398.462 PRESSAVG: 89000 -71.5156 -42.9423 -10.0847 -42.9423 -85.6195 -21.3638 -10.0847 -21.3638 -10.9283 GPRESSAVG: 89000 -72.5055 -41.1196 -9.97755 -41.9624 -86.3857 -22.3534 -10.3116 -20.0363 -10.0037 TIMING: 89000 CPU: 764.43, 0.00850282/step Wall: 764.43, 0.00850282/step, 0.0259808 hours remaining, 3910.558594 MB of memory in use. ENERGY: 89000 1867.9214 10241.7487 6887.8014 74.4610 -67548.4619 -943.9632 0.0000 0.0000 21951.3250 -27469.1677 310.2053 -49420.4927 -27295.3302 311.5643 -379.2067 -335.8664 310698.0619 -56.0211 -56.2983 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 -73.8972 -65.158 43.7967 -65.158 -107.763 -182.492 43.7967 -182.492 388.543 GPRESSURE: 89500 47.1681 -73.499 173.769 76.3358 -231.936 -175.213 -118.318 -178.536 404.856 PRESSAVG: 89500 78.5121 -67.3206 34.7406 -67.3206 -28.0594 29.0588 34.7406 29.0588 -7.76825 GPRESSAVG: 89500 79.7642 -67.9938 33.7897 -68.3832 -27.0141 31.0327 35.6546 27.6391 -9.59405 TIMING: 89500 CPU: 768.708, 0.00855457/step Wall: 768.708, 0.00855457/step, 0.0249508 hours remaining, 3910.558594 MB of memory in use. ENERGY: 89500 1904.6158 10354.0925 6925.1988 84.8985 -67944.1395 -649.5768 0.0000 0.0000 21862.3312 -27462.5793 308.9476 -49324.9105 -27328.9656 309.7343 68.9609 73.3627 309822.2079 14.2281 14.3853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 772.402 LDB: ============== END OF LOAD BALANCING =============== 772.402 LDB: =============== DONE WITH MIGRATION ================ 772.404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 772.744 LDB: Largest compute 128 load 0.064829 is 21.6% of average load 0.300327 LDB: Average compute 0.010282 is 3.4% of average load 0.300327 LDB: TIME 772.748 LOAD: AVG 0.300327 MAX 0.324194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 772.749 LOAD: AVG 0.300327 MAX 0.324194 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 772.752 LOAD: AVG 0.300327 MAX 0.316818 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 772.755 LDB: =============== DONE WITH MIGRATION ================ 772.757 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 -19.5231 -178.265 -194.619 -178.265 50.7665 46.3215 -194.619 46.3215 221.99 GPRESSURE: 90000 91.8743 -115.925 -285.239 -87.0756 82.4084 110.959 -201.388 44.9338 131.564 PRESSAVG: 90000 15.9717 -60.3804 -19.6087 -60.3804 -33.7112 -28.6579 -19.6087 -28.6579 11.5261 GPRESSAVG: 90000 15.5202 -61.0972 -19.9231 -59.1359 -33.227 -28.134 -19.317 -28.7205 11.348 TIMING: 90000 CPU: 773.025, 0.00863494/step Wall: 773.025, 0.00863494/step, 0.023986 hours remaining, 3910.558594 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 1891.8773 10482.8396 6859.3802 84.2277 -68157.2627 -463.3213 0.0000 0.0000 21911.3403 -27390.9190 309.6402 -49302.2593 -27275.4196 310.5101 84.4111 101.9489 310948.3661 -2.0711 -2.1196 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 47.2424 177.969 -272.011 177.969 -142.528 71.412 -272.011 71.412 153.155 GPRESSURE: 90500 183.351 122.389 -185.275 26.6736 -201.006 245.054 -344.467 128.011 179.554 PRESSAVG: 90500 13.3032 20.1032 -51.0585 20.1032 -127.283 22.8407 -51.0585 22.8407 -8.56473 GPRESSAVG: 90500 14.6773 20.1066 -50.7729 18.7284 -128.43 20.4874 -52.2552 23.5298 -8.82831 TIMING: 90500 CPU: 777.331, 0.00861205/step Wall: 777.331, 0.00861205/step, 0.0227262 hours remaining, 3910.558594 MB of memory in use. ENERGY: 90500 1846.9499 10239.1355 6906.1065 71.6478 -67654.7162 -778.8131 0.0000 0.0000 22109.3490 -27260.3407 312.4384 -49369.6897 -26994.8757 309.6104 19.2896 53.9665 310015.6699 -40.8482 -40.8603 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 -480.358 -127.476 134.298 -127.476 -398.829 -280.23 134.298 -280.23 -626.138 GPRESSURE: 91000 -541.373 -20.6018 53.3951 -136.155 -403.713 -288.705 237.397 -267.814 -497.988 PRESSAVG: 91000 -1.89711 -112.733 -40.0778 -112.733 -48.1272 21.1625 -40.0778 21.1625 3.5007 GPRESSAVG: 91000 -2.6192 -112.799 -41.6342 -112.467 -49.1392 20.8605 -40.5344 19.0263 5.26321 TIMING: 91000 CPU: 781.655, 0.00864667/step Wall: 781.655, 0.00864667/step, 0.0216167 hours remaining, 3910.558594 MB of memory in use. ENERGY: 91000 1896.3004 10227.5195 6926.0924 82.3688 -67948.2711 -702.9387 0.0000 0.0000 21999.9695 -27518.9593 310.8927 -49518.9288 -27260.2950 309.7178 -501.7749 -481.0246 310158.2134 -15.5079 -15.4984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 786.174 LDB: ============== END OF LOAD BALANCING =============== 786.174 LDB: =============== DONE WITH MIGRATION ================ 786.176 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 786.516 LDB: Largest compute 128 load 0.065346 is 21.8% of average load 0.300430 LDB: Average compute 0.010277 is 3.4% of average load 0.300430 LDB: TIME 786.519 LOAD: AVG 0.30043 MAX 0.334927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 786.521 LOAD: AVG 0.30043 MAX 0.334927 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 786.526 LOAD: AVG 0.30043 MAX 0.316792 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 786.529 LDB: =============== DONE WITH MIGRATION ================ 786.531 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 -281.034 -71.405 -74.1083 -71.405 -285.261 -0.280108 -74.1083 -0.280108 156.741 GPRESSURE: 91500 -263.75 -8.23436 -92.0476 -178.276 -295.099 -28.8596 -4.2881 -19.0465 219.899 PRESSAVG: 91500 34.4105 -28.5709 12.9868 -28.5709 -102.474 -0.775917 12.9868 -0.775917 -0.805033 GPRESSAVG: 91500 34.1337 -29.2403 12.9815 -29.5108 -102.106 -0.0761491 12.2086 -0.240685 -2.12754 TIMING: 91500 CPU: 785.934, 0.00855903/step Wall: 785.934, 0.00855903/step, 0.0202088 hours remaining, 3910.558594 MB of memory in use. ENERGY: 91500 1838.5749 10495.5867 6866.6605 81.2547 -67885.2287 -694.6600 0.0000 0.0000 21832.1955 -27465.6164 308.5218 -49297.8120 -27380.2062 310.5123 -136.5183 -112.9830 309464.5275 -22.9563 -23.3664 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 -339.036 -370.191 -82.1367 -370.191 -406.611 151.151 -82.1367 151.151 -379.906 GPRESSURE: 92000 -283.97 -495.734 -137.939 -396.1 -402.097 32.3445 36.9118 36.839 -400.128 PRESSAVG: 92000 -19.5495 -73.3513 -2.82579 -73.3513 -11.8967 9.83352 -2.82579 9.83352 11.5206 GPRESSAVG: 92000 -18.2308 -76.0023 -2.47736 -73.2709 -12.5282 7.02762 -2.54607 7.38729 9.76698 TIMING: 92000 CPU: 790.27, 0.00867111/step Wall: 790.27, 0.00867111/step, 0.0192691 hours remaining, 3910.558594 MB of memory in use. ENERGY: 92000 1837.6252 10390.8068 6922.0931 70.8524 -67672.6514 -744.1466 0.0000 0.0000 21867.6559 -27327.7646 309.0229 -49195.4205 -27133.4637 309.3711 -375.1842 -362.0653 311022.7512 -6.6418 -6.9973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 21.9749 -152.507 -152.25 -152.507 376.761 232.919 -152.25 232.919 867.297 GPRESSURE: 92500 165.597 -26.1947 -236.714 95.4802 420.299 236.634 -131.716 100.072 807.86 PRESSAVG: 92500 -9.30442 -55.6043 -111.44 -55.6043 -61.8692 25.347 -111.44 25.347 11.9759 GPRESSAVG: 92500 -9.72478 -53.4696 -109.979 -54.2324 -63.5226 25.9737 -110.803 24.6926 9.92478 TIMING: 92500 CPU: 794.595, 0.00865156/step Wall: 794.595, 0.00865156/step, 0.0180241 hours remaining, 3910.558594 MB of memory in use. ENERGY: 92500 1858.6300 10307.4525 6871.0321 88.2568 -67597.1039 -645.4893 0.0000 0.0000 22001.0458 -27116.1760 310.9079 -49117.2217 -26874.6184 310.1014 422.0109 464.5850 310559.9609 -19.7326 -21.1075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 800.006 LDB: ============== END OF LOAD BALANCING =============== 800.006 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 800.008 LDB: ============= START OF LOAD BALANCING ============== 800.352 LDB: Largest compute 128 load 0.072662 is 24.2% of average load 0.300522 LDB: Average compute 0.010325 is 3.4% of average load 0.300522 LDB: TIME 800.356 LOAD: AVG 0.300522 MAX 0.331966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 800.357 LOAD: AVG 0.300522 MAX 0.331966 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 800.362 LOAD: AVG 0.300522 MAX 0.316976 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 800.364 LDB: =============== DONE WITH MIGRATION ================ 800.366 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 286.508 297.525 50.5356 297.525 -545.191 -59.7662 50.5356 -59.7662 -484.192 GPRESSURE: 93000 241.475 56.6645 -136.872 174.101 -223.889 -74.7702 69.7026 -120.587 -659.56 PRESSAVG: 93000 -67.5038 -68.9311 -59.3826 -68.9311 7.78465 58.7295 -59.3826 58.7295 -11.1457 GPRESSAVG: 93000 -64.7476 -71.7731 -60.2125 -69.6795 8.07176 59.2804 -56.8986 59.0899 -12.0123 TIMING: 93000 CPU: 798.915, 0.00863971/step Wall: 798.915, 0.00863971/step, 0.0167994 hours remaining, 3910.558594 MB of memory in use. ENERGY: 93000 1869.3438 10327.9023 6941.0191 80.4451 -67624.3140 -856.2039 0.0000 0.0000 21890.0949 -27371.7127 309.3400 -49261.8077 -27223.4042 310.5216 -247.6253 -213.9916 310081.3341 -23.6216 -22.8960 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 -14.5675 403.308 -340.204 403.308 88.202 342.202 -340.204 342.202 -919.888 GPRESSURE: 93500 -127.62 354.185 -395.543 339.015 170.08 431.517 -272.522 358.262 -807.022 PRESSAVG: 93500 51.5882 -9.43614 -18.4128 -9.43614 -44.6498 66.2631 -18.4128 66.2631 -1.8786 GPRESSAVG: 93500 49.9024 -10.3397 -17.2078 -10.915 -43.8691 66.3519 -19.0971 66.1769 -1.32884 TIMING: 93500 CPU: 803.195, 0.00855983/step Wall: 803.195, 0.00855983/step, 0.0154553 hours remaining, 3910.558594 MB of memory in use. ENERGY: 93500 1839.3149 10519.2764 6914.6068 99.0592 -67663.3220 -835.7728 0.0000 0.0000 21878.5778 -27248.2596 309.1772 -49126.8374 -27066.8537 309.6832 -282.0844 -254.8541 311210.1376 1.6866 1.5681 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 -603.22 0.187762 182.309 0.187762 98.0309 -104.276 182.309 -104.276 -268.256 GPRESSURE: 94000 -395.165 -43.9254 -45.7789 -9.36134 45.002 -149.363 199.839 -236.917 -349.546 PRESSAVG: 94000 20.8352 6.75779 -26.22 6.75779 -8.88786 31.4745 -26.22 31.4745 -11.3938 GPRESSAVG: 94000 19.8612 8.81174 -26.04 9.36701 -6.41225 30.8522 -27.0843 32.2219 -12.7118 TIMING: 94000 CPU: 807.476, 0.00856066/step Wall: 807.476, 0.00856066/step, 0.0142678 hours remaining, 3910.558594 MB of memory in use. ENERGY: 94000 1871.7973 10558.8758 6753.2890 88.5463 -67893.7446 -719.2433 0.0000 0.0000 22084.2382 -27256.2413 312.0835 -49340.4796 -27009.9902 310.1715 -257.8150 -233.2364 309266.2995 0.1845 0.2457 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 -126.536 201.966 -46.8984 201.966 -555.402 -403.689 -46.8984 -403.689 234.99 GPRESSURE: 94500 4.39086 -42.3318 -118.641 -46.4902 -544.764 -364.894 9.23161 -436.682 212.802 PRESSAVG: 94500 7.08175 -15.2623 24.7803 -15.2623 46.5007 58.9338 24.7803 58.9338 -4.20761 GPRESSAVG: 94500 7.08768 -16.793 23.5417 -12.0019 46.23 56.5924 24.0786 57.6424 -3.64175 TIMING: 94500 CPU: 811.742, 0.00853328/step Wall: 811.742, 0.00853328/step, 0.0130369 hours remaining, 3910.558594 MB of memory in use. ENERGY: 94500 1826.4576 10379.4631 6849.6595 84.3080 -67848.2676 -713.6878 0.0000 0.0000 21988.7276 -27433.3396 310.7338 -49422.0672 -27149.3878 310.3178 -148.9826 -109.1905 309399.9631 16.4583 16.5587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 813.72 LDB: ============== END OF LOAD BALANCING =============== 813.72 LDB: =============== DONE WITH MIGRATION ================ 813.721 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 814.064 LDB: Largest compute 128 load 0.071100 is 23.5% of average load 0.302208 LDB: Average compute 0.010309 is 3.4% of average load 0.302208 LDB: TIME 814.066 LOAD: AVG 0.302208 MAX 0.323066 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 814.069 LOAD: AVG 0.302208 MAX 0.323066 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 814.073 LOAD: AVG 0.302208 MAX 0.318761 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 814.076 LDB: =============== DONE WITH MIGRATION ================ 814.078 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 -29.6786 213.194 -348.639 213.194 -764.259 110.629 -348.639 110.629 197.171 GPRESSURE: 95000 -101.625 -16.3346 -354.216 79.8858 -631.759 148.202 -118.347 84.2562 202.409 PRESSAVG: 95000 58.1447 -71.4913 -12.3357 -71.4913 60.0324 2.72123 -12.3357 2.72123 -14.0301 GPRESSAVG: 95000 58.3383 -69.6433 -12.181 -72.1204 61.3847 2.7813 -12.1584 2.92319 -13.2972 TIMING: 95000 CPU: 816.092, 0.00869888/step Wall: 816.092, 0.00869888/step, 0.0120818 hours remaining, 3910.558594 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 1821.0945 10369.1398 6871.5002 79.2315 -67799.3025 -720.0372 0.0000 0.0000 22040.7846 -27337.5891 311.4695 -49378.3737 -27140.3023 310.1885 -198.9220 -176.9915 311228.5844 34.7157 35.4753 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 -414.936 -144.092 -385.012 -144.092 -121.538 53.6746 -385.012 53.6746 445.909 GPRESSURE: 95500 -455.456 -184.786 -369.102 -158.179 37.3611 -25.1348 -291.864 197.278 387.125 PRESSAVG: 95500 46.2021 -40.6801 -34.9423 -40.6801 2.16899 21.8215 -34.9423 21.8215 3.378 GPRESSAVG: 95500 46.839 -38.7846 -34.0125 -40.6584 2.3888 21.7475 -32.4254 23.4166 1.35252 TIMING: 95500 CPU: 820.363, 0.00854258/step Wall: 820.363, 0.00854258/step, 0.0106782 hours remaining, 3910.558594 MB of memory in use. ENERGY: 95500 1929.2773 10392.3719 6940.4049 84.9970 -67803.3892 -513.9927 0.0000 0.0000 22074.4401 -26895.8908 311.9451 -48970.3309 -26654.2842 310.5407 -30.1885 -10.3232 310668.7981 17.2497 16.8601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -904.134 -102.756 -237.216 -102.756 -312.393 -143.59 -237.216 -143.59 -793.835 GPRESSURE: 96000 -729.388 250.218 -245.758 -225.114 -417.625 -64.143 -307.969 -38.0571 -795.238 PRESSAVG: 96000 15.9786 -21.8426 -54.9817 -21.8426 -52.7174 7.19521 -54.9817 7.19521 0.818729 GPRESSAVG: 96000 15.7643 -21.1073 -54.9896 -20.4095 -54.1462 6.30154 -56.4393 7.37821 0.22774 TIMING: 96000 CPU: 824.619, 0.00851204/step Wall: 824.619, 0.00851204/step, 0.00945782 hours remaining, 3910.558594 MB of memory in use. ENERGY: 96000 1896.7201 10441.1151 6932.7085 77.2929 -67688.9312 -758.4865 0.0000 0.0000 21826.3249 -27273.2562 308.4388 -49099.5811 -27175.3289 311.7156 -670.1208 -647.4172 310874.7550 -11.9733 -12.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 827.455 LDB: ============== END OF LOAD BALANCING =============== 827.455 LDB: =============== DONE WITH MIGRATION ================ 827.456 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 827.796 LDB: Largest compute 128 load 0.068753 is 23.0% of average load 0.299513 LDB: Average compute 0.010279 is 3.4% of average load 0.299513 LDB: TIME 827.798 LOAD: AVG 0.299513 MAX 0.326295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 827.801 LOAD: AVG 0.299513 MAX 0.326295 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 827.804 LOAD: AVG 0.299513 MAX 0.316019 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 827.807 LDB: =============== DONE WITH MIGRATION ================ 827.809 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 -61.2247 -17.4993 30.404 -17.4993 88.7304 -149.338 30.404 -149.338 300.796 GPRESSURE: 96500 24.1741 -97.7938 -132.461 223.667 52.9172 -65.9723 129.39 -160.293 258.354 PRESSAVG: 96500 -69.9185 -54.6228 -30.4008 -54.6228 -149.472 34.4612 -30.4008 34.4612 4.38471 GPRESSAVG: 96500 -69.2076 -53.1427 -31.4422 -55.4655 -148.267 33.5263 -28.2959 33.4868 4.47821 TIMING: 96500 CPU: 828.906, 0.00857485/step Wall: 828.906, 0.00857485/step, 0.00833666 hours remaining, 3910.558594 MB of memory in use. ENERGY: 96500 1868.1347 10533.5800 6894.7774 81.4043 -67811.6767 -613.1497 0.0000 0.0000 22012.4949 -27034.4352 311.0697 -49046.9301 -26857.9839 310.3254 109.4339 111.8153 309990.5351 -71.6685 -70.9987 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 205.796 -63.6767 -353.211 -63.6767 515.687 -278.707 -353.211 -278.707 87.3561 GPRESSURE: 97000 218.702 70.5283 -271.31 30.7878 527.907 -288.918 -263.612 -408.619 127.488 PRESSAVG: 97000 139.445 -97.192 21.4821 -97.192 111.439 -31.3088 21.4821 -31.3088 5.00439 GPRESSAVG: 97000 138.228 -96.0399 19.6077 -99.8589 110.622 -32.2552 22.2211 -30.0005 5.61699 TIMING: 97000 CPU: 833.176, 0.00853844/step Wall: 833.176, 0.00853844/step, 0.00711537 hours remaining, 3910.558594 MB of memory in use. ENERGY: 97000 1900.2155 10401.0977 6870.1781 81.3986 -67560.2033 -668.0424 0.0000 0.0000 21931.4096 -27043.9461 309.9238 -48975.3557 -26870.3433 311.7445 269.6131 291.3660 310420.1001 85.2964 84.8224 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 -366.689 92.6233 -186.627 92.6233 -19.6151 -325.175 -186.627 -325.175 -168.167 GPRESSURE: 97500 -190.097 102.001 -232.789 55.1684 -171.964 -300.871 -332.595 -198.104 -106.871 PRESSAVG: 97500 -35.1964 -0.125901 -10.2421 -0.125901 14.7441 49.6167 -10.2421 49.6167 12.9081 GPRESSAVG: 97500 -35.0979 -3.84211 -12.0985 0.36489 15.1209 50.6773 -9.20965 48.3749 14.2734 TIMING: 97500 CPU: 837.467, 0.00858369/step Wall: 837.467, 0.0085837/step, 0.0059609 hours remaining, 3910.558594 MB of memory in use. ENERGY: 97500 1888.0853 10289.0996 6919.9338 77.6255 -67730.6122 -708.9459 0.0000 0.0000 21992.1756 -27272.6385 310.7825 -49264.8141 -27049.6323 311.4845 -184.8237 -156.3109 311266.2873 -2.5147 -1.9012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 841.168 LDB: ============== END OF LOAD BALANCING =============== 841.168 LDB: =============== DONE WITH MIGRATION ================ 841.169 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 841.514 LDB: Largest compute 128 load 0.070964 is 23.6% of average load 0.300254 LDB: Average compute 0.010290 is 3.4% of average load 0.300254 LDB: TIME 841.517 LOAD: AVG 0.300254 MAX 0.331161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 841.519 LOAD: AVG 0.300254 MAX 0.331161 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 841.525 LOAD: AVG 0.300254 MAX 0.316733 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 841.528 LDB: =============== DONE WITH MIGRATION ================ 841.53 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 57.5643 -4.25272 -333.636 -4.25272 562.743 452.339 -333.636 452.339 -366.789 GPRESSURE: 98000 172.285 -10.2555 -347.087 -83.8438 384.978 443.908 -217.83 342.254 -366.752 PRESSAVG: 98000 32.2125 38.1065 -40.4138 38.1065 -30.9167 40.9434 -40.4138 40.9434 -0.487538 GPRESSAVG: 98000 32.168 39.9687 -40.1195 37.1232 -31.1082 41.9915 -42.3637 40.2919 -0.554686 TIMING: 98000 CPU: 841.782, 0.00862858/step Wall: 841.782, 0.00862858/step, 0.00479366 hours remaining, 3910.558594 MB of memory in use. ENERGY: 98000 1929.3999 10316.5673 6880.4797 79.7114 -67951.5736 -544.3629 0.0000 0.0000 21877.1574 -27412.6206 309.1572 -49289.7781 -27296.9554 310.6255 84.5061 63.5039 311007.3093 0.2694 0.1683 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 88.1856 97.8216 144.826 97.8216 21.7389 -93.2835 144.826 -93.2835 507.402 GPRESSURE: 98500 213.703 46.1639 188.352 36.4782 -17.7424 70.7244 43.6366 -118.831 565.357 PRESSAVG: 98500 42.6429 -65.9686 -20.9817 -65.9686 -14.419 81.4767 -20.9817 81.4767 8.91247 GPRESSAVG: 98500 41.5551 -64.5426 -20.9565 -66.9061 -13.6539 81.4419 -19.8503 82.217 10.388 TIMING: 98500 CPU: 846.08, 0.00859718/step Wall: 846.08, 0.00859718/step, 0.00358216 hours remaining, 3910.558594 MB of memory in use. ENERGY: 98500 1855.7098 10288.9295 6861.6042 75.3620 -67918.3616 -604.0976 0.0000 0.0000 21871.3577 -27569.4959 309.0752 -49440.8537 -27405.6690 309.5047 205.7754 253.7727 310379.9508 12.3788 12.7631 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 137.582 274.435 9.11176 274.435 125.843 -124.377 9.11176 -124.377 735.443 GPRESSURE: 99000 114.1 369.371 -135.896 313.387 242.561 -154.984 191.385 -23.5303 731.109 PRESSAVG: 99000 -127.658 11.4315 -40.9136 11.4315 -91.2986 67.1193 -40.9136 67.1193 3.50344 GPRESSAVG: 99000 -129.325 11.1119 -40.7468 8.95335 -90.2796 65.3917 -39.1704 66.2809 2.75549 TIMING: 99000 CPU: 850.394, 0.0086265/step Wall: 850.394, 0.0086265/step, 0.00239625 hours remaining, 3910.558594 MB of memory in use. ENERGY: 99000 1896.5939 10507.4523 6856.7952 77.8514 -67693.1318 -644.1420 0.0000 0.0000 22081.2083 -26917.3726 312.0407 -48998.5809 -26629.0799 309.7305 332.9561 362.5898 312009.6843 -71.8177 -72.2829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 854.946 LDB: ============== END OF LOAD BALANCING =============== 854.946 LDB: =============== DONE WITH MIGRATION ================ 854.948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 855.293 LDB: Largest compute 128 load 0.065229 is 21.6% of average load 0.301443 LDB: Average compute 0.010298 is 3.4% of average load 0.301443 LDB: TIME 855.296 LOAD: AVG 0.301443 MAX 0.32897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.56 MB LDB: TIME 855.298 LOAD: AVG 0.301443 MAX 0.32897 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: TIME 855.302 LOAD: AVG 0.301443 MAX 0.317901 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3910.56 MB LDB: ============== END OF LOAD BALANCING =============== 855.305 LDB: =============== DONE WITH MIGRATION ================ 855.308 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 139.73 -13.5491 7.55655 -13.5491 194.854 -212.952 7.55655 -212.952 -661.304 GPRESSURE: 99500 53.5136 81.4778 18.5583 -251.15 201.074 -251.142 -214.605 -138.968 -546.399 PRESSAVG: 99500 -68.4701 8.55499 -73.2658 8.55499 43.3392 20.5855 -73.2658 20.5855 -3.56272 GPRESSAVG: 99500 -67.5048 7.03726 -72.6919 7.98384 43.2006 21.2697 -73.6305 21.2661 -1.94939 TIMING: 99500 CPU: 854.715, 0.008642/step Wall: 854.715, 0.008642/step, 0.00120028 hours remaining, 3910.558594 MB of memory in use. ENERGY: 99500 1956.1791 10523.0193 6911.7769 100.6315 -67646.7818 -678.1411 0.0000 0.0000 21977.8983 -26855.4178 310.5808 -48833.3161 -26718.5914 312.6789 -108.9067 -97.2705 311612.9830 -9.5645 -8.7512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 337.843 -120.351 -337.588 -120.351 348.502 -365.619 -337.588 -365.619 412.639 GPRESSURE: 100000 158.739 -249.161 -361.612 41.2709 314.067 -447.749 -211.91 -285.714 660.99 PRESSAVG: 100000 70.7222 -35.0349 -4.30948 -35.0349 47.8888 16.4224 -4.30948 16.4224 12.1047 GPRESSAVG: 100000 71.3994 -36.5828 -4.70423 -34.4474 46.5172 17.5342 -2.82975 14.8389 11.1304 TIMING: 100000 CPU: 859.047, 0.00866417/step Wall: 859.047, 0.00866417/step, 0 hours remaining, 3910.558594 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 1852.2572 10425.1469 6877.3868 82.3623 -67491.7968 -741.9908 0.0000 0.0000 21996.3900 -27000.2444 310.8421 -48996.6343 -26793.0395 312.1593 366.3280 377.9320 310197.5769 43.5719 43.0157 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: 861.218628 CPUTime: 861.218628 Memory: 3910.558594 MB End of program Application 6219017 resources: utime ~109849s, stime ~451s, Rss ~45040, inblocks ~110477, outblocks ~946258