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 nid00258 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0783079 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_proD_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 1400587027 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: 1.00621 Info: TIME FOR READING PDB FILE: 0.108119 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71208 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 = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 0.951276 g/cm^3 Info: ATOM DENSITY = 0.0980019 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.25103 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000409126 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.240836 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000467062 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000196934 s, 3322.03 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 0.0538457 -0.0533112 -0.0504134 Info: LARGEST PATCH (50) HAS 442 ATOMS Info: Startup phase 4 took 0.024163 s, 3327.32 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 0.00693393 s, 3327.32 MB of memory in use Info: Startup phase 6 took 0.00599718 s, 3327.32 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0109968 s, 3327.32 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 0.00860119 s, 3327.32 MB of memory in use Info: Startup phase 9 took 0.00026083 s, 3327.32 MB of memory in use Info: Startup phase 10 took 7.41482e-05 s, 3327.32 MB of memory in use Info: Finished startup at 1.54996 s, 3327.32 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -1526.08 -74.6658 -123.197 -74.6658 -1514.66 -121.743 -123.197 -121.743 -424.308 GPRESSURE: 0 -1260.99 -96.8076 -69.05 -88.3495 -1252.88 -15.8468 -68.6072 -20.0752 -840.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 173.8390 2131.9885 5533.8880 9.0951 -83447.1969 2319.5368 0.0000 0.0000 21999.5259 -51279.3237 310.9388 -73278.8496 -51275.2795 310.9388 -1155.0153 -1118.1397 329585.6008 -1155.0153 -1118.1397 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.67118 LDB: ============== END OF LOAD BALANCING =============== 1.67153 LDB: =============== DONE WITH MIGRATION ================ 1.67249 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.09334 LDB: Largest compute 806 load 0.098813 is 43.8% of average load 0.225614 LDB: Average compute 0.009213 is 4.1% of average load 0.225614 LDB: Partitioning computes with target load 0.022561 LDB: Partitioning compute 136 with load 0.044039 by 2 LDB: Partitioning compute 1312 with load 0.070911 by 4 LDB: Partitioning compute 1316 with load 0.025158 by 2 LDB: Partitioning compute 1326 with load 0.022688 by 2 LDB: Partitioning compute 157 with load 0.042662 by 2 LDB: Partitioning compute 1774 with load 0.070712 by 4 LDB: Partitioning compute 87 with load 0.041837 by 2 LDB: Partitioning compute 234 with load 0.072308 by 4 LDB: Partitioning compute 248 with load 0.029049 by 2 LDB: Partitioning compute 101 with load 0.059214 by 3 LDB: Partitioning compute 542 with load 0.084538 by 4 LDB: Partitioning compute 556 with load 0.031255 by 2 LDB: Partitioning compute 148 with load 0.062150 by 3 LDB: Partitioning compute 1576 with load 0.077601 by 4 LDB: Partitioning compute 122 with load 0.054716 by 3 LDB: Partitioning compute 1004 with load 0.085407 by 4 LDB: Partitioning compute 1018 with load 0.026110 by 2 LDB: Partitioning compute 152 with load 0.051858 by 3 LDB: Partitioning compute 1664 with load 0.078169 by 4 LDB: Partitioning compute 1668 with load 0.023067 by 2 LDB: Partitioning compute 143 with load 0.059631 by 3 LDB: Partitioning compute 1466 with load 0.079048 by 4 LDB: Partitioning compute 1480 with load 0.030543 by 2 LDB: Partitioning compute 96 with load 0.060475 by 3 LDB: Partitioning compute 432 with load 0.089673 by 4 LDB: Partitioning compute 436 with load 0.028545 by 2 LDB: Partitioning compute 446 with load 0.034032 by 2 LDB: Partitioning compute 145 with load 0.050293 by 3 LDB: Partitioning compute 1510 with load 0.060008 by 3 LDB: Partitioning compute 1514 with load 0.023466 by 2 LDB: Partitioning compute 1524 with load 0.027596 by 2 LDB: Partitioning compute 88 with load 0.056365 by 3 LDB: Partitioning compute 256 with load 0.087703 by 4 LDB: Partitioning compute 260 with load 0.027124 by 2 LDB: Partitioning compute 270 with load 0.031047 by 2 LDB: Partitioning compute 99 with load 0.045439 by 3 LDB: Partitioning compute 498 with load 0.066860 by 3 LDB: Partitioning compute 512 with load 0.030016 by 2 LDB: Partitioning compute 139 with load 0.049028 by 3 LDB: Partitioning compute 1378 with load 0.075797 by 4 LDB: Partitioning compute 1392 with load 0.026940 by 2 LDB: Partitioning compute 91 with load 0.047122 by 3 LDB: Partitioning compute 322 with load 0.091184 by 5 LDB: Partitioning compute 326 with load 0.023819 by 2 LDB: Partitioning compute 336 with load 0.030295 by 2 LDB: Partitioning compute 151 with load 0.044345 by 2 LDB: Partitioning compute 1642 with load 0.063281 by 3 LDB: Partitioning compute 107 with load 0.053348 by 3 LDB: Partitioning compute 674 with load 0.082259 by 4 LDB: Partitioning compute 678 with load 0.024064 by 2 LDB: Partitioning compute 129 with load 0.051425 by 3 LDB: Partitioning compute 1158 with load 0.093615 by 5 LDB: Partitioning compute 1172 with load 0.028411 by 2 LDB: Partitioning compute 95 with load 0.059452 by 3 LDB: Partitioning compute 410 with load 0.095246 by 5 LDB: Partitioning compute 414 with load 0.026235 by 2 LDB: Partitioning compute 424 with load 0.031236 by 2 LDB: Partitioning compute 117 with load 0.055344 by 3 LDB: Partitioning compute 894 with load 0.074659 by 4 LDB: Partitioning compute 898 with load 0.025038 by 2 LDB: Partitioning compute 116 with load 0.049389 by 3 LDB: Partitioning compute 872 with load 0.084702 by 4 LDB: Partitioning compute 876 with load 0.024004 by 2 LDB: Partitioning compute 886 with load 0.023294 by 2 LDB: Partitioning compute 167 with load 0.043318 by 2 LDB: Partitioning compute 1994 with load 0.055898 by 3 LDB: Partitioning compute 137 with load 0.059425 by 3 LDB: Partitioning compute 1334 with load 0.082481 by 4 LDB: Partitioning compute 1348 with load 0.031817 by 2 LDB: Partitioning compute 112 with load 0.048383 by 3 LDB: Partitioning compute 784 with load 0.078752 by 4 LDB: Partitioning compute 134 with load 0.062733 by 3 LDB: Partitioning compute 1268 with load 0.084654 by 4 LDB: Partitioning compute 1272 with load 0.026751 by 2 LDB: Partitioning compute 1282 with load 0.028452 by 2 LDB: Partitioning compute 158 with load 0.055718 by 3 LDB: Partitioning compute 1796 with load 0.085457 by 4 LDB: Partitioning compute 1800 with load 0.026709 by 2 LDB: Partitioning compute 159 with load 0.061640 by 3 LDB: Partitioning compute 1818 with load 0.079340 by 4 LDB: Partitioning compute 1822 with load 0.028298 by 2 LDB: Partitioning compute 1832 with load 0.026926 by 2 LDB: Partitioning compute 102 with load 0.054801 by 3 LDB: Partitioning compute 564 with load 0.088463 by 4 LDB: Partitioning compute 578 with load 0.032323 by 2 LDB: Partitioning compute 103 with load 0.052903 by 3 LDB: Partitioning compute 586 with load 0.073042 by 4 LDB: Partitioning compute 600 with load 0.029977 by 2 LDB: Partitioning compute 123 with load 0.057427 by 3 LDB: Partitioning compute 1026 with load 0.082847 by 4 LDB: Partitioning compute 1030 with load 0.023001 by 2 LDB: Partitioning compute 1040 with load 0.024635 by 2 LDB: Partitioning compute 150 with load 0.048559 by 3 LDB: Partitioning compute 1620 with load 0.067122 by 3 LDB: Partitioning compute 90 with load 0.046689 by 3 LDB: Partitioning compute 300 with load 0.058640 by 3 LDB: Partitioning compute 314 with load 0.023828 by 2 LDB: Partitioning compute 144 with load 0.055603 by 3 LDB: Partitioning compute 1488 with load 0.082579 by 4 LDB: Partitioning compute 1492 with load 0.025735 by 2 LDB: Partitioning compute 1502 with load 0.030444 by 2 LDB: Partitioning compute 138 with load 0.056828 by 3 LDB: Partitioning compute 1356 with load 0.088131 by 4 LDB: Partitioning compute 1360 with load 0.026419 by 2 LDB: Partitioning compute 1370 with load 0.036146 by 2 LDB: Partitioning compute 165 with load 0.053411 by 3 LDB: Partitioning compute 1950 with load 0.077454 by 4 LDB: Partitioning compute 1964 with load 0.024104 by 2 LDB: Partitioning compute 125 with load 0.029339 by 2 LDB: Partitioning compute 1070 with load 0.051763 by 3 LDB: Partitioning compute 89 with load 0.051659 by 3 LDB: Partitioning compute 278 with load 0.072034 by 4 LDB: Partitioning compute 282 with load 0.024631 by 2 LDB: Partitioning compute 292 with load 0.028405 by 2 LDB: Partitioning compute 1136 with load 0.043338 by 2 LDB: Partitioning compute 118 with load 0.046941 by 3 LDB: Partitioning compute 916 with load 0.066071 by 3 LDB: Partitioning compute 930 with load 0.022746 by 2 LDB: Partitioning compute 110 with load 0.048037 by 3 LDB: Partitioning compute 740 with load 0.066304 by 3 LDB: Partitioning compute 166 with load 0.050432 by 3 LDB: Partitioning compute 1972 with load 0.070756 by 4 LDB: Partitioning compute 105 with load 0.041279 by 2 LDB: Partitioning compute 630 with load 0.072136 by 4 LDB: Partitioning compute 131 with load 0.053084 by 3 LDB: Partitioning compute 1202 with load 0.077835 by 4 LDB: Partitioning compute 1216 with load 0.026930 by 2 LDB: Partitioning compute 104 with load 0.043334 by 2 LDB: Partitioning compute 608 with load 0.062379 by 3 LDB: Partitioning compute 622 with load 0.027302 by 2 LDB: Partitioning compute 160 with load 0.047334 by 3 LDB: Partitioning compute 1840 with load 0.066512 by 3 LDB: Partitioning compute 164 with load 0.055149 by 3 LDB: Partitioning compute 1928 with load 0.083327 by 4 LDB: Partitioning compute 1942 with load 0.023044 by 2 LDB: Partitioning compute 111 with load 0.045823 by 3 LDB: Partitioning compute 762 with load 0.057105 by 3 LDB: Partitioning compute 766 with load 0.023525 by 2 LDB: Partitioning compute 776 with load 0.025841 by 2 LDB: Partitioning compute 109 with load 0.049718 by 3 LDB: Partitioning compute 718 with load 0.068123 by 4 LDB: Partitioning compute 722 with load 0.024647 by 2 LDB: Partitioning compute 732 with load 0.025856 by 2 LDB: Partitioning compute 146 with load 0.025702 by 2 LDB: Partitioning compute 1532 with load 0.046417 by 3 LDB: Partitioning compute 1546 with load 0.022728 by 2 LDB: Partitioning compute 130 with load 0.057589 by 3 LDB: Partitioning compute 1180 with load 0.081957 by 4 LDB: Partitioning compute 1184 with load 0.029572 by 2 LDB: Partitioning compute 1194 with load 0.027148 by 2 LDB: Partitioning compute 124 with load 0.062686 by 3 LDB: Partitioning compute 1048 with load 0.071482 by 4 LDB: Partitioning compute 1052 with load 0.023964 by 2 LDB: Partitioning compute 1062 with load 0.029294 by 2 LDB: Partitioning compute 153 with load 0.047704 by 3 LDB: Partitioning compute 1686 with load 0.061642 by 3 LDB: Partitioning compute 97 with load 0.049159 by 3 LDB: Partitioning compute 454 with load 0.058769 by 3 LDB: Partitioning compute 468 with load 0.026193 by 2 LDB: Partitioning compute 132 with load 0.053842 by 3 LDB: Partitioning compute 1224 with load 0.075831 by 4 LDB: Partitioning compute 1228 with load 0.024601 by 2 LDB: Partitioning compute 1238 with load 0.031415 by 2 LDB: Partitioning compute 126 with load 0.048035 by 3 LDB: Partitioning compute 1092 with load 0.069385 by 4 LDB: Partitioning compute 1096 with load 0.023571 by 2 LDB: Partitioning compute 1106 with load 0.025983 by 2 LDB: Partitioning compute 108 with load 0.061917 by 3 LDB: Partitioning compute 696 with load 0.094595 by 5 LDB: Partitioning compute 700 with load 0.026395 by 2 LDB: Partitioning compute 710 with load 0.025628 by 2 LDB: Partitioning compute 98 with load 0.046669 by 3 LDB: Partitioning compute 476 with load 0.068316 by 4 LDB: Partitioning compute 490 with load 0.026921 by 2 LDB: Partitioning compute 92 with load 0.064256 by 3 LDB: Partitioning compute 344 with load 0.093010 by 5 LDB: Partitioning compute 348 with load 0.024974 by 2 LDB: Partitioning compute 358 with load 0.035210 by 2 LDB: Partitioning compute 113 with load 0.063864 by 3 LDB: Partitioning compute 806 with load 0.098813 by 5 LDB: Partitioning compute 810 with load 0.026437 by 2 LDB: Partitioning compute 820 with load 0.031124 by 2 LDB: Partitioning compute 155 with load 0.051271 by 3 LDB: Partitioning compute 1730 with load 0.076676 by 4 LDB: Partitioning compute 147 with load 0.045753 by 3 LDB: Partitioning compute 1554 with load 0.088817 by 4 LDB: Partitioning compute 84 with load 0.048495 by 3 LDB: Partitioning compute 168 with load 0.080805 by 4 LDB: Partitioning compute 182 with load 0.025973 by 2 LDB: Partitioning compute 140 with load 0.051447 by 3 LDB: Partitioning compute 1400 with load 0.073155 by 4 LDB: Partitioning compute 1414 with load 0.026126 by 2 LDB: Partitioning compute 127 with load 0.048324 by 3 LDB: Partitioning compute 1114 with load 0.043802 by 2 LDB: Partitioning compute 1118 with load 0.025314 by 2 LDB: Partitioning compute 1128 with load 0.030000 by 2 LDB: Partitioning compute 119 with load 0.047732 by 3 LDB: Partitioning compute 938 with load 0.073590 by 4 LDB: Partitioning compute 115 with load 0.051684 by 3 LDB: Partitioning compute 850 with load 0.068553 by 4 LDB: Partitioning compute 854 with load 0.022693 by 2 LDB: Partitioning compute 864 with load 0.022921 by 2 LDB: Partitioning compute 161 with load 0.050361 by 3 LDB: Partitioning compute 1862 with load 0.078449 by 4 LDB: Partitioning compute 133 with load 0.058674 by 3 LDB: Partitioning compute 1246 with load 0.092947 by 5 LDB: Partitioning compute 1250 with load 0.026469 by 2 LDB: Partitioning compute 1260 with load 0.031101 by 2 LDB: Partitioning compute 85 with load 0.051720 by 3 LDB: Partitioning compute 190 with load 0.085200 by 4 LDB: Partitioning compute 194 with load 0.026494 by 2 LDB: Partitioning compute 204 with load 0.028327 by 2 LDB: Partitioning compute 106 with load 0.042386 by 2 LDB: Partitioning compute 652 with load 0.064978 by 3 LDB: Partitioning compute 656 with load 0.025262 by 2 LDB: Partitioning compute 154 with load 0.051341 by 3 LDB: Partitioning compute 1708 with load 0.080350 by 4 LDB: Partitioning compute 120 with load 0.058580 by 3 LDB: Partitioning compute 960 with load 0.095870 by 5 LDB: Partitioning compute 974 with load 0.027649 by 2 LDB: Partitioning compute 94 with load 0.040416 by 2 LDB: Partitioning compute 388 with load 0.067615 by 3 LDB: Partitioning compute 141 with load 0.057882 by 3 LDB: Partitioning compute 1422 with load 0.094893 by 5 LDB: Partitioning compute 1426 with load 0.023795 by 2 LDB: Partitioning compute 1436 with load 0.032302 by 2 LDB: Partitioning compute 142 with load 0.055646 by 3 LDB: Partitioning compute 1444 with load 0.084573 by 4 LDB: Partitioning compute 1458 with load 0.027878 by 2 LDB: Partitioning compute 162 with load 0.044780 by 2 LDB: Partitioning compute 1884 with load 0.066158 by 3 LDB: Partitioning compute 114 with load 0.054592 by 3 LDB: Partitioning compute 828 with load 0.068926 by 4 LDB: Partitioning compute 832 with load 0.027604 by 2 LDB: Partitioning compute 842 with load 0.024776 by 2 LDB: Partitioning compute 156 with load 0.053157 by 3 LDB: Partitioning compute 1752 with load 0.062589 by 3 LDB: Partitioning compute 86 with load 0.055441 by 3 LDB: Partitioning compute 212 with load 0.076094 by 4 LDB: Partitioning compute 216 with load 0.028677 by 2 LDB: Partitioning compute 226 with load 0.032644 by 2 LDB: Partitioning compute 163 with load 0.045637 by 3 LDB: Partitioning compute 1906 with load 0.065731 by 3 LDB: Partitioning compute 121 with load 0.064754 by 3 LDB: Partitioning compute 982 with load 0.089420 by 4 LDB: Partitioning compute 986 with load 0.028015 by 2 LDB: Partitioning compute 996 with load 0.031996 by 2 LDB: Partitioning compute 100 with load 0.049234 by 3 LDB: Partitioning compute 520 with load 0.082066 by 4 LDB: Partitioning compute 534 with load 0.029808 by 2 LDB: Partitioning compute 93 with load 0.053958 by 3 LDB: Partitioning compute 366 with load 0.070396 by 4 LDB: Partitioning compute 370 with load 0.024899 by 2 LDB: Partitioning compute 380 with load 0.027924 by 2 LDB: Partitioning compute 149 with load 0.053364 by 3 LDB: Partitioning compute 1598 with load 0.079074 by 4 LDB: Partitioning compute 1602 with load 0.026455 by 2 LDB: Partitioning compute 1612 with load 0.024090 by 2 LDB: Partitioning compute 135 with load 0.053051 by 3 LDB: Partitioning compute 1290 with load 0.066296 by 3 LDB: Partitioning compute 1294 with load 0.025274 by 2 LDB: Partitioning compute 1304 with load 0.029345 by 2 LDB: Increased migratable compute count from 2352 to 2837 LDB: Largest unpartitionable compute is 0.016108 LDB: ============== END OF LOAD BALANCING =============== 2.0973 LDB: =============== DONE WITH MIGRATION ================ 2.10354 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131419 s/step 0.0760526 days/ns 3327.32 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.21046 LDB: ============== END OF LOAD BALANCING =============== 2.2106 LDB: =============== DONE WITH MIGRATION ================ 2.21159 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.63896 LDB: Largest compute 3068 load 0.025696 is 11.4% of average load 0.225476 LDB: Average compute 0.007621 is 3.4% of average load 0.225476 LDB: TIME 2.64102 LOAD: AVG 0.225476 MAX 0.426887 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.32 MB LDB: TIME 2.65044 LOAD: AVG 0.225476 MAX 0.27053 PROXIES: TOTAL 1025 MAXPE 18 MAXPATCH 16 TorusLB MEM: 3327.32 MB LDB: ============== END OF LOAD BALANCING =============== 2.65806 LDB: =============== DONE WITH MIGRATION ================ 2.66299 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0132511 s/step 0.0766846 days/ns 3351.32 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.02958 LDB: Largest compute 3305 load 0.034590 is 12.0% of average load 0.287807 LDB: Average compute 0.009959 is 3.5% of average load 0.287807 LDB: TIME 3.03176 LOAD: AVG 0.287807 MAX 0.359132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3387.32 MB LDB: TIME 3.03299 LOAD: AVG 0.287807 MAX 0.359132 PROXIES: TOTAL 1025 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3387.32 MB LDB: TIME 3.07336 LOAD: AVG 0.287807 MAX 0.30365 PROXIES: TOTAL 1160 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3387.32 MB LDB: ============== END OF LOAD BALANCING =============== 3.0773 LDB: =============== DONE WITH MIGRATION ================ 3.08089 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0091303 s/step 0.0528374 days/ns 3399.32 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.44664 LDB: Largest compute 1620 load 0.033899 is 11.5% of average load 0.294579 LDB: Average compute 0.010063 is 3.4% of average load 0.294579 LDB: TIME 3.44885 LOAD: AVG 0.294579 MAX 0.355253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3405.32 MB LDB: TIME 3.45106 LOAD: AVG 0.294579 MAX 0.355253 PROXIES: TOTAL 1160 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3405.32 MB LDB: TIME 3.47051 LOAD: AVG 0.294579 MAX 0.310731 PROXIES: TOTAL 1151 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3405.32 MB LDB: ============== END OF LOAD BALANCING =============== 3.47298 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.47609 Info: Benchmark time: 128 CPUs 0.00905743 s/step 0.0524157 days/ns 3405.32 MB memory Info: Benchmark time: 128 CPUs 0.00832298 s/step 0.0481654 days/ns 3405.32 MB memory Info: Benchmark time: 128 CPUs 0.00835432 s/step 0.0483468 days/ns 3405.32 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, 3579.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3579.984 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -677.223 34.8458 -169.598 34.8458 -870.164 -1.19846 -169.598 -1.19846 857.993 GPRESSURE: 500 -551.176 -138.417 -212.476 136.511 -462.096 -7.31562 -219.431 -91.1 897.557 PRESSAVG: 500 -1003.63 -53.9144 -30.8631 -53.9144 -1038.28 -68.4178 -30.8631 -68.4178 -13.0071 GPRESSAVG: 500 -1004.68 -56.3229 -33.5335 -51.7643 -1039.23 -70.2444 -32.4701 -68.0432 -13.5877 TIMING: 500 CPU: 4.80605, 0.00952019/step Wall: 4.80605, 0.00952019/step, 0.263127 hours remaining, 3579.984375 MB of memory in use. ENERGY: 500 1472.1459 8746.7071 6650.8883 69.3289 -72357.3684 358.6524 0.0000 0.0000 22053.4820 -33006.1637 311.7014 -55059.6457 -30994.0000 211.5865 -229.7977 -38.5716 316865.4251 -684.9733 -685.8327 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, 3628.395 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, 3628.395 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -419 -336.36 -91.4761 -336.36 -264.496 -400.395 -91.4761 -400.395 -320.222 GPRESSURE: 1000 -486.915 -70.2486 -10.7214 -530.225 -154.141 -454.354 -157.547 -281.867 -247.481 PRESSAVG: 1000 -486.323 -75.827 -15.8072 -75.827 -453.158 27.0462 -15.8072 27.0462 0.121316 GPRESSAVG: 1000 -485.338 -74.5223 -15.8125 -76.9653 -452.124 28.1157 -16.3784 24.0527 0.515674 TIMING: 1000 CPU: 9.21108, 0.00881006/step Wall: 9.21108, 0.00881006/step, 0.242277 hours remaining, 3628.394531 MB of memory in use. ENERGY: 1000 1831.7303 10073.9053 6780.8229 69.6068 -69133.8953 -242.0169 0.0000 0.0000 21788.7830 -28831.0639 307.9602 -50619.8469 -28252.9011 288.5229 -334.5727 -296.1791 316888.6102 -313.1200 -312.3157 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 0.011 seconds, 3664.395 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, 3664.395 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -671.278 421.167 -9.95827 421.167 -134.664 -406.928 -9.95827 -406.928 -274.452 GPRESSURE: 1500 -519.031 526.034 86.4219 387.079 -133.252 -462.832 -92.0209 -293.356 -237.904 PRESSAVG: 1500 -431.497 -23.6239 -22.4482 -23.6239 -253.541 -27.6616 -22.4482 -27.6616 6.3007 GPRESSAVG: 1500 -430.241 -22.0987 -23.1741 -23.8266 -252.696 -26.5942 -23.8157 -28.8039 5.73483 TIMING: 1500 CPU: 13.8237, 0.00922527/step Wall: 13.8237, 0.00922527/step, 0.252414 hours remaining, 3664.394531 MB of memory in use. ENERGY: 1500 1859.1048 10208.9499 6854.9931 84.6931 -68341.2820 -312.7535 0.0000 0.0000 22091.0975 -27555.1972 312.2331 -49646.2947 -27232.6300 303.8385 -360.1315 -296.7291 316204.2105 -226.2457 -225.7340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 17.4143 LDB: ============== END OF LOAD BALANCING =============== 17.4144 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17.4162 LDB: ============= START OF LOAD BALANCING ============== 17.7897 LDB: Largest compute 3072 load 0.040141 is 13.7% of average load 0.293767 LDB: Average compute 0.010024 is 3.4% of average load 0.293767 LDB: TIME 17.7919 LOAD: AVG 0.293767 MAX 0.372268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3664.39 MB LDB: TIME 17.7933 LOAD: AVG 0.293767 MAX 0.372268 PROXIES: TOTAL 1151 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3664.39 MB LDB: TIME 17.8131 LOAD: AVG 0.293767 MAX 0.309845 PROXIES: TOTAL 1157 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3664.39 MB LDB: ============== END OF LOAD BALANCING =============== 17.8167 LDB: =============== DONE WITH MIGRATION ================ 17.8194 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, 3706.395 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, 3706.395 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 103.908 -616.051 209.812 -616.051 -14.889 -388.725 209.812 -388.725 -68.7178 GPRESSURE: 2000 151.758 -552.762 241.958 -579.748 31.3453 -397.856 464.296 -306.047 -134.204 PRESSAVG: 2000 -336.01 14.8531 -5.16476 14.8531 -321.811 -17.2996 -5.16476 -17.2996 -0.117563 GPRESSAVG: 2000 -335.653 13.1854 -5.56456 13.3358 -321.102 -16.1873 -3.79771 -19.8251 -2.0243 TIMING: 2000 CPU: 18.356, 0.00906447/step Wall: 18.356, 0.00906447/step, 0.246755 hours remaining, 3706.394531 MB of memory in use. ENERGY: 2000 1887.2957 10265.8001 6816.8946 100.7109 -67681.1786 -634.5618 0.0000 0.0000 22003.6187 -27241.4205 310.9966 -49245.0391 -27068.3560 309.0858 6.7672 16.2996 315800.5654 -219.3129 -219.5931 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, 3718.395 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, 3718.395 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 370.25 -209.659 -33.019 -209.659 -34.3231 231.53 -33.019 231.53 463.788 GPRESSURE: 2500 382.691 -159.329 -55.1886 -149.085 157.686 136.991 21.7721 172.976 422.358 PRESSAVG: 2500 -295.252 -71.7144 -13.382 -71.7144 -249.507 -9.12539 -13.382 -9.12539 -0.912176 GPRESSAVG: 2500 -294.242 -70.7121 -12.8907 -68.3811 -249.167 -8.16572 -16.4902 -8.69184 -1.17198 TIMING: 2500 CPU: 22.6837, 0.00865541/step Wall: 22.6837, 0.00865541/step, 0.234417 hours remaining, 3718.394531 MB of memory in use. ENERGY: 2500 1811.0263 10097.9866 6892.2207 77.7242 -67954.9382 -347.9607 0.0000 0.0000 21887.9440 -27535.9970 309.3617 -49423.9410 -27359.1734 308.9320 266.5716 320.9116 313796.8510 -181.8906 -181.5270 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 0.013 seconds, 3730.395 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 67.6747 32.4051 120.011 32.4051 354.749 120.283 120.011 120.283 1139.58 GPRESSURE: 3000 -2.16707 26.5239 -21.8113 4.72672 297.466 171.469 152.509 267.544 1325.98 PRESSAVG: 3000 -181.371 -21.6925 -36.0654 -21.6925 -213.92 0.317105 -36.0654 0.317105 18.1012 GPRESSAVG: 3000 -180.013 -20.088 -34.8879 -24.2125 -214.873 0.249769 -34.9362 1.34612 17.7439 TIMING: 3000 CPU: 27.0054, 0.00864358/step Wall: 27.0054, 0.00864358/step, 0.232897 hours remaining, 3730.394531 MB of memory in use. ENERGY: 3000 1868.1139 10306.9725 6965.0181 77.1186 -67875.2180 -513.9685 0.0000 0.0000 22170.9422 -27001.0210 313.3616 -49171.9632 -26721.2863 309.6173 520.6666 540.4263 313059.1164 -125.7300 -125.7142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 31.2916 LDB: ============== END OF LOAD BALANCING =============== 31.2917 LDB: =============== DONE WITH MIGRATION ================ 31.2927 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.6385 LDB: Largest compute 128 load 0.044356 is 14.9% of average load 0.296895 LDB: Average compute 0.010140 is 3.4% of average load 0.296895 LDB: TIME 31.6409 LOAD: AVG 0.296895 MAX 0.336295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.39 MB LDB: TIME 31.6434 LOAD: AVG 0.296895 MAX 0.336295 PROXIES: TOTAL 1157 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3730.39 MB LDB: TIME 31.656 LOAD: AVG 0.296895 MAX 0.313241 PROXIES: TOTAL 1155 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3730.39 MB LDB: ============== END OF LOAD BALANCING =============== 31.6591 LDB: =============== DONE WITH MIGRATION ================ 31.661 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 0.003 seconds, 3730.395 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 -225.393 163.519 50.8881 163.519 -342.093 392.924 50.8881 392.924 -343.898 GPRESSURE: 3500 -410.954 104.84 144.952 166.047 -174.421 593.234 270.036 325.746 -179.553 PRESSAVG: 3500 -169.352 -18.0559 17.3985 -18.0559 -110.341 -16.5591 17.3985 -16.5591 -6.58152 GPRESSAVG: 3500 -166.616 -16.8758 16.3278 -17.6702 -110.158 -16.8337 17.9971 -20.0581 -7.57715 TIMING: 3500 CPU: 31.3234, 0.00863598/step Wall: 31.3234, 0.00863598/step, 0.231492 hours remaining, 3730.394531 MB of memory in use. ENERGY: 3500 1888.7726 10426.3077 6973.6247 82.7102 -67752.9362 -532.0850 0.0000 0.0000 21896.9466 -27016.6594 309.4890 -48913.6061 -26871.0818 312.3936 -303.7947 -254.9760 314029.8668 -95.4248 -94.7837 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, 3742.395 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 -14.1908 -89.5607 -157.601 -89.5607 -289.983 -113.262 -157.601 -113.262 693.864 GPRESSURE: 4000 -19.9639 -48.1682 -195.775 17.959 -77.2769 -288.509 41.1648 -137.848 611.263 PRESSAVG: 4000 -181.348 -62.5427 54.5346 -62.5427 -112.422 25.6378 54.5346 25.6378 -3.71411 GPRESSAVG: 4000 -182.6 -61.6326 54.8759 -64.3051 -113.193 23.9351 54.6065 24.9418 -2.4793 TIMING: 4000 CPU: 35.5833, 0.00851972/step Wall: 35.5833, 0.00851972/step, 0.227193 hours remaining, 3742.394531 MB of memory in use. ENERGY: 4000 1864.8072 10336.2141 6881.0778 76.8836 -67859.1426 -505.6156 0.0000 0.0000 21809.5789 -27396.1967 308.2541 -49205.7756 -27263.1958 310.7251 129.8966 171.3407 312596.3236 -99.1613 -99.4241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3742.395 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 162.453 -337.545 165.443 -337.545 -272.883 -220.628 165.443 -220.628 620.048 GPRESSURE: 4500 118.195 -210.188 201.074 -333.084 -58.9073 -191.749 97.9639 -110.055 568.094 PRESSAVG: 4500 -166.055 1.2927 -2.40314 1.2927 -94.0694 1.39872 -2.40314 1.39872 22.1427 GPRESSAVG: 4500 -164.468 2.28451 -2.07311 1.30822 -95.0066 1.2186 0.104285 1.47891 22.3555 TIMING: 4500 CPU: 39.9337, 0.00870072/step Wall: 39.9337, 0.00870072/step, 0.230811 hours remaining, 3742.394531 MB of memory in use. ENERGY: 4500 1820.1048 10388.2614 6933.1660 85.6131 -67842.1000 -675.4256 0.0000 0.0000 21883.4152 -27406.9651 309.2977 -49290.3803 -27301.0431 310.0084 169.8725 209.1273 311976.6451 -79.3273 -79.0399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 45.1227 LDB: ============== END OF LOAD BALANCING =============== 45.1228 LDB: =============== DONE WITH MIGRATION ================ 45.1238 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.4731 LDB: Largest compute 128 load 0.045965 is 15.4% of average load 0.298209 LDB: Average compute 0.010186 is 3.4% of average load 0.298209 LDB: TIME 45.4762 LOAD: AVG 0.298209 MAX 0.341151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.39 MB LDB: TIME 45.4784 LOAD: AVG 0.298209 MAX 0.341151 PROXIES: TOTAL 1155 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3742.39 MB LDB: TIME 45.4907 LOAD: AVG 0.298209 MAX 0.314643 PROXIES: TOTAL 1155 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3742.39 MB LDB: ============== END OF LOAD BALANCING =============== 45.4931 LDB: =============== DONE WITH MIGRATION ================ 45.4958 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, 3748.395 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 865.854 -118.212 -12.4292 -118.212 567.444 197.381 -12.4292 197.381 760.565 GPRESSURE: 5000 806.439 -49.2381 -19.5699 -225.426 794.161 93.065 -33.0593 129.049 771.814 PRESSAVG: 5000 -122.119 -8.50768 1.77032 -8.50768 -120.075 6.5424 1.77032 6.5424 -21.0042 GPRESSAVG: 5000 -123.036 -9.20919 3.49659 -7.38106 -120.929 2.63588 2.02291 7.44963 -20.7345 TIMING: 5000 CPU: 44.3193, 0.00877133/step Wall: 44.3193, 0.00877133/step, 0.231466 hours remaining, 3748.394531 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 1823.7945 10346.7415 6895.4283 90.1382 -67987.0086 -572.4167 0.0000 0.0000 22210.4597 -27192.8632 313.9201 -49403.3229 -26804.4796 309.1878 731.2879 790.8045 311883.9870 -87.7327 -88.2332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 55.1165 328.647 209.298 328.647 88.5055 -189.978 209.298 -189.978 -129.1 GPRESSURE: 5500 51.4874 213.544 300.993 80.2195 113.39 -189.217 38.2226 -365.363 -52.1514 PRESSAVG: 5500 -16.5738 36.9796 -31.6935 36.9796 -24.6504 -28.2987 -31.6935 -28.2987 -9.36861 GPRESSAVG: 5500 -17.5156 37.0866 -30.3556 39.8219 -26.4048 -27.4621 -30.9242 -26.9839 -8.03792 TIMING: 5500 CPU: 48.5961, 0.00855359/step Wall: 48.5961, 0.00855359/step, 0.224532 hours remaining, 3748.394531 MB of memory in use. ENERGY: 5500 1860.3099 10400.4928 6918.4625 86.8279 -67648.1515 -549.6587 0.0000 0.0000 21939.3883 -26992.3289 310.0888 -48931.7172 -26851.1751 311.8231 4.8406 37.5754 312154.3304 -16.8643 -17.3194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 -123.315 -496.219 380.18 -496.219 -166.848 16.6354 380.18 16.6354 -30.6529 GPRESSURE: 6000 -128.857 -353.603 355.773 -495.315 -113.517 -80.0269 454.979 113.707 -19.2771 PRESSAVG: 6000 -127.397 16.79 17.759 16.79 -157.855 -31.2397 17.759 -31.2397 -2.33797 GPRESSAVG: 6000 -129.158 16.9122 17.724 16.9772 -156.608 -30.6014 18.21 -30.8024 -2.24189 TIMING: 6000 CPU: 52.9222, 0.00865215/step Wall: 52.9222, 0.00865215/step, 0.225917 hours remaining, 3748.394531 MB of memory in use. ENERGY: 6000 1864.6933 10400.9775 6902.1924 92.6398 -67581.6427 -659.0818 0.0000 0.0000 21861.5956 -27118.6259 308.9893 -48980.2215 -27018.9359 311.8356 -106.9388 -87.2173 312972.0241 -95.8635 -96.0025 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 -252.771 -236.082 415.196 -236.082 -15.6025 -95.55 415.196 -95.55 191.524 GPRESSURE: 6500 -230.657 -236.651 322.311 -215.52 29.7979 -88.4478 327.519 -188.326 238.415 PRESSAVG: 6500 -116.487 -24.3767 -5.83234 -24.3767 -120.65 -12.3734 -5.83234 -12.3734 6.6976 GPRESSAVG: 6500 -118.471 -27.0046 -6.89283 -23.3615 -118.685 -11.9408 -7.5558 -10.7225 6.81963 TIMING: 6500 CPU: 57.224, 0.00860353/step Wall: 57.224, 0.00860353/step, 0.223453 hours remaining, 3754.394531 MB of memory in use. ENERGY: 6500 1877.6188 10410.2043 6891.8225 79.1584 -67658.5067 -556.5867 0.0000 0.0000 22072.6313 -26883.6582 311.9721 -48956.2894 -26597.7719 310.7425 -25.6164 12.5185 313417.5246 -76.8130 -76.7787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 58.9285 LDB: ============== END OF LOAD BALANCING =============== 58.9286 LDB: =============== DONE WITH MIGRATION ================ 58.9303 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59.2746 LDB: Largest compute 128 load 0.045964 is 15.5% of average load 0.297473 LDB: Average compute 0.010158 is 3.4% of average load 0.297473 LDB: TIME 59.277 LOAD: AVG 0.297473 MAX 0.334079 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.39 MB LDB: TIME 59.2792 LOAD: AVG 0.297473 MAX 0.334079 PROXIES: TOTAL 1155 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3754.39 MB LDB: TIME 59.2869 LOAD: AVG 0.297473 MAX 0.313817 PROXIES: TOTAL 1152 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3754.39 MB LDB: ============== END OF LOAD BALANCING =============== 59.289 LDB: =============== DONE WITH MIGRATION ================ 59.2912 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 -281.822 191.692 538.792 191.692 -603.643 -113.271 538.792 -113.271 54.8536 GPRESSURE: 7000 -217.16 5.18283 372.562 117.089 -614.981 -94.1609 401.109 -106.057 91.5813 PRESSAVG: 7000 -76.9479 29.4956 -30.0206 29.4956 -52.5573 2.76826 -30.0206 2.76826 -14.1282 GPRESSAVG: 7000 -75.3419 28.1316 -30.619 29.658 -51.9455 1.94941 -29.7678 5.01082 -12.3637 TIMING: 7000 CPU: 61.5123, 0.00857661/step Wall: 61.5123, 0.00857661/step, 0.221562 hours remaining, 3760.394531 MB of memory in use. ENERGY: 7000 1859.9317 10556.4448 6894.9087 90.8462 -67589.6329 -640.2117 0.0000 0.0000 22125.3047 -26702.4084 312.7165 -48827.7131 -26483.7192 311.6124 -276.8702 -246.8532 312833.1412 -47.8778 -46.5504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 -329.051 117.557 147.743 117.557 221.686 -51.3397 147.743 -51.3397 14.3243 GPRESSURE: 7500 -297.975 65.4838 166.312 -6.23226 160.195 -62.0269 6.53625 7.6904 142.355 PRESSAVG: 7500 -132.353 65.9896 -20.8581 65.9896 -79.5523 -12.7999 -20.8581 -12.7999 -12.5597 GPRESSAVG: 7500 -132.027 65.8817 -20.8685 65.5357 -80.1239 -12.9099 -19.8673 -12.9665 -14.082 TIMING: 7500 CPU: 65.8001, 0.00857577/step Wall: 65.8001, 0.00857577/step, 0.22035 hours remaining, 3766.394531 MB of memory in use. ENERGY: 7500 1871.9275 10399.7389 6915.0805 81.9218 -67807.6071 -586.7471 0.0000 0.0000 21965.6791 -27160.0064 310.4604 -49125.6855 -27072.9116 313.0557 -31.0137 1.5251 312720.5241 -74.8216 -75.4109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 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 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 316.233 -150.271 169.945 -150.271 135.052 249.333 169.945 249.333 -397.735 GPRESSURE: 8000 321.22 -237.898 289.015 -152.891 -4.47129 308.169 158.682 397.732 -152.916 PRESSAVG: 8000 -58.716 93.4342 -15.0937 93.4342 -99.4272 16.7427 -15.0937 16.7427 -4.76803 GPRESSAVG: 8000 -58.261 94.7411 -14.3991 96.6846 -97.7111 18.3764 -15.1955 17.1114 -5.72385 TIMING: 8000 CPU: 70.1436, 0.008687/step Wall: 70.1436, 0.008687/step, 0.222001 hours remaining, 3766.394531 MB of memory in use. ENERGY: 8000 1874.1600 10276.8829 6960.0650 90.5051 -67884.6072 -594.1110 0.0000 0.0000 21885.5309 -27391.5743 309.3276 -49277.1052 -27283.3644 309.9351 17.8499 54.6108 311875.1086 -54.3037 -53.8987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 72.7092 LDB: ============== END OF LOAD BALANCING =============== 72.7101 LDB: =============== DONE WITH MIGRATION ================ 72.7111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73.0572 LDB: Largest compute 128 load 0.053127 is 17.8% of average load 0.298128 LDB: Average compute 0.010191 is 3.4% of average load 0.298128 LDB: TIME 73.0605 LOAD: AVG 0.298128 MAX 0.337184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 73.0628 LOAD: AVG 0.298128 MAX 0.337184 PROXIES: TOTAL 1152 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3766.39 MB LDB: TIME 73.0723 LOAD: AVG 0.298128 MAX 0.314558 PROXIES: TOTAL 1142 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 73.0751 LDB: =============== DONE WITH MIGRATION ================ 73.0772 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 183.284 153.45 279.254 153.45 506.735 257.626 279.254 257.626 -221.644 GPRESSURE: 8500 140.551 284.144 357.568 331.252 549.64 266.887 83.2599 120.99 -154.329 PRESSAVG: 8500 -62.3555 74.6032 -0.894984 74.6032 28.4895 86.3888 -0.894984 86.3888 1.76579 GPRESSAVG: 8500 -62.302 75.5059 -1.56449 73.2709 30.835 85.3597 0.0182946 86.2221 1.24595 TIMING: 8500 CPU: 74.4785, 0.00866977/step Wall: 74.4785, 0.00866977/step, 0.220357 hours remaining, 3766.394531 MB of memory in use. ENERGY: 8500 1884.2409 10332.1994 6934.9608 75.6613 -67617.1564 -603.2093 0.0000 0.0000 21929.8354 -27063.4678 309.9538 -48993.3032 -26870.2614 310.1906 156.1251 178.6206 312020.4261 -10.7001 -10.0737 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 205.382 -103.9 -209.469 -103.9 771.444 -64.5404 -209.469 -64.5404 1037.71 GPRESSURE: 9000 310.365 -125.512 -159.327 40.2801 759.519 -16.9484 -161.567 -179.134 1067.37 PRESSAVG: 9000 -111.544 39.7973 -14.813 39.7973 -68.2196 32.759 -14.813 32.759 -1.14383 GPRESSAVG: 9000 -111.492 37.6148 -13.4552 39.4355 -68.1579 33.6863 -12.8494 33.0407 -2.22853 TIMING: 9000 CPU: 78.7845, 0.00861203/step Wall: 78.7845, 0.00861203/step, 0.217693 hours remaining, 3766.394531 MB of memory in use. ENERGY: 9000 1864.2470 10263.3193 6963.8226 71.8998 -67994.9379 -448.7389 0.0000 0.0000 21839.9697 -27440.4183 308.6837 -49280.3880 -27274.0387 311.4987 671.5131 712.4164 312901.5891 -60.3025 -60.6262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 -410.567 186.118 -175.77 186.118 223.862 190.755 -175.77 190.755 -224.31 GPRESSURE: 9500 -387.679 130.585 -25.6325 63.3342 102.194 219.352 -121.15 202.739 -21.4092 PRESSAVG: 9500 -157.129 -2.12072 -2.28064 -2.12072 -76.2495 -45.9987 -2.28064 -45.9987 -10.5757 GPRESSAVG: 9500 -158.828 -2.98672 -2.44898 -0.104109 -77.2448 -42.4373 -3.67924 -45.7342 -10.9936 TIMING: 9500 CPU: 83.0217, 0.00847437/step Wall: 83.0217, 0.00847437/step, 0.213036 hours remaining, 3766.394531 MB of memory in use. ENERGY: 9500 1860.6182 10274.9461 6898.3323 98.0526 -67706.7755 -568.7380 0.0000 0.0000 21971.0508 -27172.5134 310.5363 -49143.5642 -26938.7588 309.2036 -137.0046 -102.2981 312536.6266 -81.3181 -82.3553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 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 LDB: ============= START OF LOAD BALANCING ============== 86.4339 LDB: ============== END OF LOAD BALANCING =============== 86.434 LDB: =============== DONE WITH MIGRATION ================ 86.435 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.7763 LDB: Largest compute 128 load 0.055216 is 18.5% of average load 0.298926 LDB: Average compute 0.010234 is 3.4% of average load 0.298926 LDB: TIME 86.7794 LOAD: AVG 0.298926 MAX 0.331758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.39 MB LDB: TIME 86.7809 LOAD: AVG 0.298926 MAX 0.331758 PROXIES: TOTAL 1142 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3766.39 MB LDB: TIME 86.787 LOAD: AVG 0.298926 MAX 0.315346 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3766.39 MB LDB: ============== END OF LOAD BALANCING =============== 86.789 LDB: =============== DONE WITH MIGRATION ================ 86.7911 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 -691.462 -102.893 -146.295 -102.893 -252.374 -277.033 -146.295 -277.033 -643.583 GPRESSURE: 10000 -772.254 18.2273 -157.364 -129.811 -239.631 -108.445 28.2143 -257.4 -553.449 PRESSAVG: 10000 -241.258 -58.8158 25.9216 -58.8158 -172.29 -29.1371 25.9216 -29.1371 -11.7062 GPRESSAVG: 10000 -240.48 -57.9842 25.4196 -59.1637 -171.929 -28.4166 24.2779 -28.5916 -12.9155 TIMING: 10000 CPU: 87.3193, 0.00859508/step Wall: 87.3193, 0.00859508/step, 0.214877 hours remaining, 3766.394531 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 1869.0551 10485.4323 6885.4403 108.3855 -67842.0371 -608.2714 0.0000 0.0000 21769.0139 -27332.9814 307.6808 -49101.9954 -27201.8981 310.4109 -529.1397 -521.7782 311658.4240 -141.7515 -141.7748 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 -122.899 216.448 -279.883 216.448 -522.002 -178.107 -279.883 -178.107 175.084 GPRESSURE: 10500 -62.2739 288.705 -188.709 88.2924 -429.951 -213.405 -260.958 -174.391 57.7507 PRESSAVG: 10500 -114.605 14.5843 -47.9089 14.5843 -172.662 33.2912 -47.9089 33.2912 -1.40972 GPRESSAVG: 10500 -114.896 14.4336 -46.677 15.4251 -172.204 32.0269 -48.1306 31.3391 -0.865015 TIMING: 10500 CPU: 91.644, 0.00864946/step Wall: 91.644, 0.00864946/step, 0.215035 hours remaining, 3772.394531 MB of memory in use. ENERGY: 10500 1884.2560 10284.5063 6970.9304 91.7679 -67609.2776 -634.4856 0.0000 0.0000 22031.4808 -26980.8218 311.3904 -49012.3026 -26749.1351 311.1293 -156.6061 -144.8247 311997.2258 -96.2256 -95.9883 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 -70.1673 87.152 232.545 87.152 -70.4607 314.137 232.545 314.137 -211.991 GPRESSURE: 11000 -191.798 156.879 167.385 21.3004 -86.5921 355.853 232.879 237.094 -16.4426 PRESSAVG: 11000 -0.164786 -28.3235 4.14839 -28.3235 -187.644 -22.8241 4.14839 -22.8241 7.3619 GPRESSAVG: 11000 -1.03239 -27.7821 1.86215 -27.2865 -187.821 -25.1973 2.89226 -24.836 8.21701 TIMING: 11000 CPU: 95.9634, 0.00863883/step Wall: 95.9634, 0.00863883/step, 0.213571 hours remaining, 3772.394531 MB of memory in use. ENERGY: 11000 1905.1674 10379.1696 6920.8511 85.2543 -67593.8697 -663.1983 0.0000 0.0000 21899.4460 -27067.1797 309.5243 -48966.6257 -26933.7724 312.1155 -117.5396 -98.2775 313131.5157 -60.1488 -60.2122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 100.281 LDB: ============== END OF LOAD BALANCING =============== 100.281 LDB: =============== DONE WITH MIGRATION ================ 100.283 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100.632 LDB: Largest compute 128 load 0.058290 is 19.6% of average load 0.297895 LDB: Average compute 0.010209 is 3.4% of average load 0.297895 LDB: TIME 100.635 LOAD: AVG 0.297895 MAX 0.335906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 100.637 LOAD: AVG 0.297895 MAX 0.335906 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3772.39 MB LDB: TIME 100.645 LOAD: AVG 0.297895 MAX 0.314268 PROXIES: TOTAL 1139 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 100.648 LDB: =============== DONE WITH MIGRATION ================ 100.651 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 -218.917 -385.611 104.295 -385.611 -274.833 -41.1463 104.295 -41.1463 -295.353 GPRESSURE: 11500 -64.846 -405.436 114.996 -440.356 -330.751 8.13219 84.1937 -36.2966 -320.48 PRESSAVG: 11500 -124.688 -9.81369 26.0763 -9.81369 -229.962 -36.3526 26.0763 -36.3526 7.93107 GPRESSAVG: 11500 -125.854 -11.2727 27.5066 -7.29991 -229.726 -35.4085 26.3034 -35.0854 7.99249 TIMING: 11500 CPU: 100.322, 0.00871732/step Wall: 100.322, 0.00871732/step, 0.214301 hours remaining, 3772.394531 MB of memory in use. ENERGY: 11500 1883.3907 10189.3510 6905.2314 73.1257 -67587.6128 -663.5110 0.0000 0.0000 22020.6684 -27179.3565 311.2376 -49200.0250 -27024.3488 310.4915 -263.0339 -238.6925 311987.3505 -115.5730 -115.8628 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 -533.929 -106.501 -155.205 -106.501 -544.387 310.186 -155.205 310.186 -360.422 GPRESSURE: 12000 -482.092 -250.01 -322.705 -24.972 -518.703 195.555 23.518 420.166 -303.812 PRESSAVG: 12000 -49.5024 -22.7842 -38.2299 -22.7842 -172.027 33.0125 -38.2299 33.0125 1.44934 GPRESSAVG: 12000 -50.5874 -23.1985 -35.9843 -23.05 -173.499 33.6139 -40.3695 31.6718 0.579511 TIMING: 12000 CPU: 104.622, 0.0085996/step Wall: 104.622, 0.0085996/step, 0.210212 hours remaining, 3772.394531 MB of memory in use. ENERGY: 12000 1845.0318 10333.6426 6896.2872 90.7999 -67480.6373 -896.6027 0.0000 0.0000 21941.7613 -27269.7171 310.1224 -49211.4784 -27029.0785 309.8825 -479.5795 -434.8690 311886.4111 -73.3600 -74.5025 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 -322.225 83.5832 9.2747 83.5832 -212.273 50.1584 9.2747 50.1584 -621.389 GPRESSURE: 12500 -146.626 199.848 113.212 -56.0842 -344.417 110.817 202.45 55.2707 -632.027 PRESSAVG: 12500 -98.6562 -16.4464 -25.154 -16.4464 -172.616 -30.1018 -25.154 -30.1018 -5.33485 GPRESSAVG: 12500 -98.2011 -15.5611 -25.859 -17.5005 -171.595 -29.1659 -24.0135 -30.1685 -5.9275 TIMING: 12500 CPU: 108.971, 0.00869873/step Wall: 108.971, 0.00869873/step, 0.211428 hours remaining, 3772.394531 MB of memory in use. ENERGY: 12500 1815.5587 10414.4541 6908.1621 78.7602 -67831.8499 -688.5774 0.0000 0.0000 21966.2906 -27337.2015 310.4691 -49303.4921 -27142.6834 309.4795 -385.2957 -374.3565 311824.6732 -92.2024 -91.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 114.167 LDB: ============== END OF LOAD BALANCING =============== 114.167 LDB: =============== DONE WITH MIGRATION ================ 114.168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 114.517 LDB: Largest compute 128 load 0.061321 is 20.5% of average load 0.298698 LDB: Average compute 0.010278 is 3.4% of average load 0.298698 LDB: TIME 114.52 LOAD: AVG 0.298698 MAX 0.333262 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 114.522 LOAD: AVG 0.298698 MAX 0.333262 PROXIES: TOTAL 1139 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: TIME 114.529 LOAD: AVG 0.298698 MAX 0.315053 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 114.532 LDB: =============== DONE WITH MIGRATION ================ 114.533 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 -366.298 263.572 178.523 263.572 -231.091 253.699 178.523 253.699 -64.5293 GPRESSURE: 13000 -193 464.15 300.415 111.627 -372.377 67.4142 -63.019 138.76 -100.597 PRESSAVG: 13000 -58.8909 -17.895 39.661 -17.895 -184.32 -47.4074 39.661 -47.4074 9.44629 GPRESSAVG: 13000 -58.7644 -18.242 40.8087 -18.0446 -184.872 -47.439 37.0507 -49.0832 9.62595 TIMING: 13000 CPU: 113.354, 0.00876579/step Wall: 113.354, 0.00876579/step, 0.21184 hours remaining, 3772.394531 MB of memory in use. ENERGY: 13000 1871.4111 10234.4684 6891.2571 88.6084 -67986.2270 -691.1452 0.0000 0.0000 21834.2254 -27757.4018 308.6025 -49591.6272 -27680.3915 309.9464 -220.6393 -221.9915 309873.8832 -77.9215 -78.0035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 -55.0791 -169.002 -164.474 -169.002 239.057 -320.528 -164.474 -320.528 274.966 GPRESSURE: 13500 -53.9754 -109.99 -340.592 -243.108 320.804 -426.772 -44.4522 -402.407 242.443 PRESSAVG: 13500 -47.6929 -13.4693 19.682 -13.4693 -99.4811 67.5472 19.682 67.5472 -0.314505 GPRESSAVG: 13500 -48.5254 -15.7508 20.2493 -11.6931 -99.9079 66.7304 20.3497 68.0191 -0.813034 TIMING: 13500 CPU: 117.601, 0.00849369/step Wall: 117.601, 0.00849369/step, 0.204084 hours remaining, 3772.394531 MB of memory in use. ENERGY: 13500 1824.5394 10268.3838 6883.4647 83.4987 -67924.0333 -487.4597 0.0000 0.0000 21971.3384 -27380.2679 310.5404 -49351.6063 -27144.1298 308.0302 152.9813 169.7573 310546.1162 -49.1628 -49.7488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 -193.415 -496.078 -10.6747 -496.078 110.492 82.1682 -10.6747 82.1682 100.252 GPRESSURE: 14000 -227.78 -221.389 117.076 -378.81 267.492 152.88 88.7117 314.258 -0.880442 PRESSAVG: 14000 -38.2892 6.23513 -33.9633 6.23513 -80.3166 17.5569 -33.9633 17.5569 -1.07847 GPRESSAVG: 14000 -40.1422 6.6503 -34.3124 6.83466 -79.5218 17.2612 -32.3475 18.6852 -0.862136 TIMING: 14000 CPU: 121.872, 0.00854196/step Wall: 121.872, 0.00854196/step, 0.204058 hours remaining, 3772.394531 MB of memory in use. ENERGY: 14000 1868.9578 10319.5206 6871.7095 76.0227 -67892.9689 -647.2634 0.0000 0.0000 22027.5171 -27376.5046 311.3344 -49404.0217 -27071.4414 309.3192 5.7764 12.9437 311239.5411 -39.8947 -40.1754 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 139.439 59.4711 -291.353 59.4711 429.53 497.151 -291.353 497.151 -68.5659 GPRESSURE: 14500 258.67 181.671 -249.588 164.595 286.736 569.901 -311.673 387.527 -105.324 PRESSAVG: 14500 -74.6769 -44.0844 -1.75948 -44.0844 -67.3245 49.9475 -1.75948 49.9475 -8.7979 GPRESSAVG: 14500 -75.8078 -43.8249 -3.12206 -44.8805 -66.1192 47.7533 -2.66111 50.2223 -8.93527 TIMING: 14500 CPU: 126.116, 0.00848905/step Wall: 126.116, 0.00848904/step, 0.201615 hours remaining, 3772.394531 MB of memory in use. ENERGY: 14500 1889.4850 10218.4345 6870.5247 77.8900 -67674.3900 -757.3937 0.0000 0.0000 21920.0350 -27455.4145 309.8153 -49375.4495 -27297.2864 310.2074 166.8009 146.6939 311225.8826 -50.2664 -50.2874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 127.822 LDB: ============== END OF LOAD BALANCING =============== 127.822 LDB: =============== DONE WITH MIGRATION ================ 127.823 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 128.167 LDB: Largest compute 128 load 0.058550 is 19.6% of average load 0.299240 LDB: Average compute 0.010228 is 3.4% of average load 0.299240 LDB: TIME 128.169 LOAD: AVG 0.29924 MAX 0.329111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 128.171 LOAD: AVG 0.29924 MAX 0.329111 PROXIES: TOTAL 1140 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: TIME 128.178 LOAD: AVG 0.29924 MAX 0.31566 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 128.18 LDB: =============== DONE WITH MIGRATION ================ 128.183 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 -605.332 -11.6696 -40.5546 -11.6696 -511.494 83.7475 -40.5546 83.7475 -386.876 GPRESSURE: 15000 -624.444 -59.8852 -137.264 -71.6874 -403.704 36.2766 -102.055 109.244 -343.545 PRESSAVG: 15000 -85.9118 34.0624 -69.2892 34.0624 -46.9013 39.4964 -69.2892 39.4964 10.2784 GPRESSAVG: 15000 -87.0866 35.4439 -68.4224 33.8707 -45.4401 39.3918 -70.6972 39.4409 9.75721 TIMING: 15000 CPU: 130.391, 0.00854832/step Wall: 130.391, 0.00854832/step, 0.201835 hours remaining, 3772.394531 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 1847.9453 10307.9885 6861.3831 81.7907 -67584.3469 -793.1995 0.0000 0.0000 22216.6346 -27061.8042 314.0074 -49278.4388 -26813.6458 309.9359 -501.2340 -457.2310 311969.9114 -40.8449 -40.9232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -658.66 70.5123 294.3 70.5123 -104.738 -438.202 294.3 -438.202 -284.691 GPRESSURE: 15500 -607.545 161.565 397.038 152.404 -142.982 -517.495 87.3611 -306.052 -197.65 PRESSAVG: 15500 -139.622 13.3298 -58.4652 13.3298 -70.6577 10.8097 -58.4652 10.8097 4.37324 GPRESSAVG: 15500 -140.283 13.8179 -59.1876 15.1058 -71.1923 10.7932 -61.4152 12.4313 4.76868 TIMING: 15500 CPU: 134.641, 0.00850033/step Wall: 134.641, 0.00850033/step, 0.199522 hours remaining, 3772.394531 MB of memory in use. ENERGY: 15500 1838.7658 10392.3713 6868.8833 83.3077 -67655.4037 -785.3540 0.0000 0.0000 21975.0293 -27282.4004 310.5926 -49257.4297 -27157.4897 311.1247 -349.3631 -316.0592 311654.0915 -68.6353 -68.9023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 179.946 339.901 120.133 339.901 67.3235 24.9417 120.133 24.9417 90.7786 GPRESSURE: 16000 25.5104 282.782 211.324 324.934 31.0071 103.894 -57.1317 107.444 338.763 PRESSAVG: 16000 -146.686 50.1616 -56.1776 50.1616 6.04086 28.2511 -56.1776 28.2511 7.89717 GPRESSAVG: 16000 -146.699 51.0716 -53.2566 50.1585 6.13906 28.9952 -57.4171 28.9421 7.29124 TIMING: 16000 CPU: 138.929, 0.00857554/step Wall: 138.929, 0.00857554/step, 0.200096 hours remaining, 3772.394531 MB of memory in use. ENERGY: 16000 1826.3931 10320.7859 6897.0728 85.4133 -67869.9489 -579.9317 0.0000 0.0000 21948.5612 -27371.6543 310.2185 -49320.2155 -27250.8103 310.9613 112.6827 131.7602 311294.1060 -44.2493 -44.4229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 141.499 LDB: ============== END OF LOAD BALANCING =============== 141.499 LDB: =============== DONE WITH MIGRATION ================ 141.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.841 LDB: Largest compute 128 load 0.062893 is 21.0% of average load 0.299154 LDB: Average compute 0.010202 is 3.4% of average load 0.299154 LDB: TIME 141.844 LOAD: AVG 0.299154 MAX 0.333924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 141.847 LOAD: AVG 0.299154 MAX 0.333924 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: TIME 141.855 LOAD: AVG 0.299154 MAX 0.315616 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 141.857 LDB: =============== DONE WITH MIGRATION ================ 141.859 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 308.546 -70.6458 317.246 -70.6458 118.233 -155.194 317.246 -155.194 556.718 GPRESSURE: 16500 204.669 -23.2969 248.996 129.816 287.353 -97.4592 474.608 -99.5119 580.802 PRESSAVG: 16500 -206.637 -17.5108 14.5488 -17.5108 -211.95 -36.3616 14.5488 -36.3616 -7.18732 GPRESSAVG: 16500 -206.705 -16.7628 15.1031 -18.8162 -210.483 -35.7276 14.4371 -38.6346 -6.48745 TIMING: 16500 CPU: 143.627, 0.00939765/step Wall: 143.627, 0.00939765/step, 0.217973 hours remaining, 3772.394531 MB of memory in use. ENERGY: 16500 1850.3919 10335.9380 6900.5813 83.9787 -67964.2182 -521.1811 0.0000 0.0000 21979.4704 -27335.0390 310.6553 -49314.5095 -27095.7180 309.1691 327.8322 357.6080 311783.7291 -141.9248 -141.2251 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 135.509 356.658 65.3016 356.658 -309.062 -131.518 65.3016 -131.518 66.7047 GPRESSURE: 17000 -36.9942 553.545 -101.309 332.409 -44.6655 -154.744 30.6941 -258.325 34.6458 PRESSAVG: 17000 -109.862 -30.1065 -11.0827 -30.1065 -133.816 9.60092 -11.0827 9.60092 6.34946 GPRESSAVG: 17000 -109.899 -28.5201 -11.3482 -30.9029 -135.058 8.40531 -13.4345 10.4374 6.40933 TIMING: 17000 CPU: 147.968, 0.0086817/step Wall: 147.968, 0.0086817/step, 0.200161 hours remaining, 3772.394531 MB of memory in use. ENERGY: 17000 1847.9235 10292.7486 6907.2114 88.5252 -67822.9921 -626.8183 0.0000 0.0000 22174.8100 -27138.5917 313.4162 -49313.4018 -26901.0314 310.3887 -35.6161 -15.6713 311414.7642 -79.1096 -79.5161 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 -148.052 -24.5057 -304.022 -24.5057 -171.563 -23.4755 -304.022 -23.4755 472.26 GPRESSURE: 17500 -186.111 -117.966 -320.628 -150.045 -122.337 -31.0565 -318.2 -53.8862 558.414 PRESSAVG: 17500 -85.7424 -21.9145 -42.7137 -21.9145 -55.7128 45.5418 -42.7137 45.5418 6.12068 GPRESSAVG: 17500 -86.819 -21.4121 -42.8033 -19.2623 -55.8735 44.9462 -42.7403 46.0585 6.93774 TIMING: 17500 CPU: 152.242, 0.00854764/step Wall: 152.242, 0.00854764/step, 0.195883 hours remaining, 3772.394531 MB of memory in use. ENERGY: 17500 1850.7900 10372.6962 6965.5537 84.1023 -67748.9238 -702.7014 0.0000 0.0000 22182.6357 -26995.8472 313.5269 -49178.4829 -26760.1734 311.2792 50.8818 83.3219 312242.6525 -45.1115 -45.2516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 155.658 LDB: ============== END OF LOAD BALANCING =============== 155.658 LDB: =============== DONE WITH MIGRATION ================ 155.659 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 156.002 LDB: Largest compute 128 load 0.056663 is 19.0% of average load 0.298016 LDB: Average compute 0.010214 is 3.4% of average load 0.298016 LDB: TIME 156.005 LOAD: AVG 0.298016 MAX 0.331308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 156.007 LOAD: AVG 0.298016 MAX 0.331308 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: TIME 156.015 LOAD: AVG 0.298016 MAX 0.314369 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 156.018 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 156.021 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 -652.581 -205.513 56.8429 -205.513 -184.981 -43.7992 56.8429 -43.7992 -463.22 GPRESSURE: 18000 -694.535 -204.062 39.6147 -214.909 -109.454 -166.872 134.28 -55.409 -414.173 PRESSAVG: 18000 -104.452 -72.3435 41.2915 -72.3435 -75.7126 75.4885 41.2915 75.4885 3.47977 GPRESSAVG: 18000 -103.095 -72.9257 39.7975 -70.8814 -73.4222 76.9957 43.1946 76.149 2.33144 TIMING: 18000 CPU: 156.528, 0.00857113/step Wall: 156.528, 0.00857113/step, 0.195231 hours remaining, 3772.394531 MB of memory in use. ENERGY: 18000 1907.9984 10396.6542 6913.5231 89.2614 -67559.4346 -879.4209 0.0000 0.0000 21920.2001 -27211.2184 309.8176 -49131.4186 -27099.6494 311.9617 -433.5942 -406.0540 313055.7980 -58.8949 -58.0620 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 -518.865 -85.7 -16.9656 -85.7 -323.289 151.448 -16.9656 151.448 -1018.86 GPRESSURE: 18500 -440.946 176.415 27.3024 -145.634 -341.458 246.822 13.2885 78.1875 -1018.34 PRESSAVG: 18500 -8.7734 -81.0073 -24.0312 -81.0073 36.272 16.4797 -24.0312 16.4797 16.8299 GPRESSAVG: 18500 -6.83274 -79.0184 -23.5474 -80.3232 36.5132 16.3487 -24.0697 19.1387 16.8735 TIMING: 18500 CPU: 160.788, 0.00852013/step Wall: 160.788, 0.00852013/step, 0.192886 hours remaining, 3772.394531 MB of memory in use. ENERGY: 18500 1853.0896 10409.6633 6927.5409 83.3232 -67634.0333 -687.1810 0.0000 0.0000 21731.1654 -27316.4318 307.1458 -49047.5972 -27072.3762 311.0917 -620.3397 -600.2469 313245.5383 14.7762 15.5180 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 177.24 -88.7194 307.846 -88.7194 350.704 -254.453 307.846 -254.453 35.963 GPRESSURE: 19000 174.355 -137.714 352.984 152.206 324.065 -399.296 322.283 -256.004 24.1913 PRESSAVG: 19000 -89.2109 -41.9592 24.9875 -41.9592 -7.09797 56.8204 24.9875 56.8204 -17.6573 GPRESSAVG: 19000 -88.7839 -41.3458 25.4297 -40.4252 -7.90178 58.6451 24.9439 53.6368 -17.8325 TIMING: 19000 CPU: 165.079, 0.00858302/step Wall: 165.079, 0.00858302/step, 0.193118 hours remaining, 3772.394531 MB of memory in use. ENERGY: 19000 1856.9702 10230.2545 6876.9148 72.6854 -67957.4683 -476.9212 0.0000 0.0000 21781.9624 -27615.6022 307.8638 -49397.5646 -27549.1608 309.1375 187.9688 174.2036 311890.8344 -37.9887 -38.1727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 169.35 LDB: ============== END OF LOAD BALANCING =============== 169.35 LDB: =============== DONE WITH MIGRATION ================ 169.351 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 169.7 LDB: Largest compute 128 load 0.062213 is 20.9% of average load 0.297798 LDB: Average compute 0.010223 is 3.4% of average load 0.297798 LDB: TIME 169.703 LOAD: AVG 0.297798 MAX 0.337725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 169.705 LOAD: AVG 0.297798 MAX 0.337725 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.39 MB LDB: TIME 169.712 LOAD: AVG 0.297798 MAX 0.314151 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 169.715 LDB: =============== DONE WITH MIGRATION ================ 169.717 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 448.875 -271.887 -190.346 -271.887 -363.057 -156.76 -190.346 -156.76 320.52 GPRESSURE: 19500 383.549 -205.6 -271.217 -272.316 -239.711 -184.739 -129.589 4.25216 318.959 PRESSAVG: 19500 19.1327 -3.44077 -21.891 -3.44077 -94.6597 71.1472 -21.891 71.1472 8.03799 GPRESSAVG: 19500 18.6336 -2.69727 -21.529 -5.52429 -91.8735 71.1707 -24.3129 70.8623 8.03465 TIMING: 19500 CPU: 169.391, 0.00862399/step Wall: 169.391, 0.00862399/step, 0.192842 hours remaining, 3772.394531 MB of memory in use. ENERGY: 19500 1942.4991 10413.3297 6900.2375 80.0077 -67841.0429 -478.3820 0.0000 0.0000 22070.9470 -26912.4040 311.9483 -48983.3510 -26725.2872 309.6501 135.4461 154.2658 310633.8449 -22.4963 -21.7351 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 160.811 -126.003 291.958 -126.003 279.057 164.96 291.958 164.96 440.147 GPRESSURE: 20000 242.141 -270.602 204.676 -75.7679 237.106 269.622 63.3343 161.51 456.162 PRESSAVG: 20000 78.6561 1.27771 3.11865 1.27771 -39.5615 -32.382 3.11865 -32.382 10.5151 GPRESSAVG: 20000 80.0523 1.40302 3.04649 0.715995 -40.2913 -31.4474 1.59416 -32.0102 8.39915 TIMING: 20000 CPU: 173.659, 0.00853611/step Wall: 173.659, 0.00853611/step, 0.189691 hours remaining, 3772.394531 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 1837.1479 10413.1175 6883.9815 97.7529 -67802.4109 -514.2693 0.0000 0.0000 21949.4779 -27135.2025 310.2314 -49084.6804 -26978.4575 311.2981 293.3383 311.8031 311587.4398 16.5366 16.0534 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 335.286 -117.25 -128.217 -117.25 -589.829 -514.044 -128.217 -514.044 176.817 GPRESSURE: 20500 248.161 -241.914 -95.3047 -65.7775 -459.432 -566.118 -40.4715 -434.277 182.338 PRESSAVG: 20500 39.7862 -5.26536 31.8711 -5.26536 -58.7324 1.1163 31.8711 1.1163 -0.587469 GPRESSAVG: 20500 39.484 -5.38166 33.5477 -5.71765 -57.7524 1.1235 32.2577 2.24754 -0.469836 TIMING: 20500 CPU: 177.972, 0.00862575/step Wall: 177.972, 0.00862575/step, 0.190485 hours remaining, 3772.394531 MB of memory in use. ENERGY: 20500 1807.2433 10314.4014 6876.0232 88.0744 -67795.1306 -556.1615 0.0000 0.0000 21971.9265 -27293.6233 310.5487 -49265.5498 -27207.8432 310.7981 -25.9091 -9.6443 311500.1614 -6.5112 -6.2461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 183.133 LDB: ============== END OF LOAD BALANCING =============== 183.134 LDB: =============== DONE WITH MIGRATION ================ 183.135 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 183.484 LDB: Largest compute 128 load 0.056475 is 18.9% of average load 0.299420 LDB: Average compute 0.010256 is 3.4% of average load 0.299420 LDB: TIME 183.487 LOAD: AVG 0.29942 MAX 0.332874 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.39 MB LDB: TIME 183.489 LOAD: AVG 0.29942 MAX 0.332874 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3772.39 MB LDB: TIME 183.498 LOAD: AVG 0.29942 MAX 0.315886 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3772.39 MB LDB: ============== END OF LOAD BALANCING =============== 183.5 LDB: =============== DONE WITH MIGRATION ================ 183.502 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21000 TO 310 KELVIN. PRESSURE: 21000 -269.356 485.015 152.851 485.015 943.98 14.4944 152.851 14.4944 -545.366 GPRESSURE: 21000 -456.914 256.759 185.984 644.504 911.703 81.7998 33.5645 95.8751 -260.365 PRESSAVG: 21000 -16.7693 -3.70462 69.2417 -3.70462 -73.9072 -4.43005 69.2417 -4.43005 -13.8733 GPRESSAVG: 21000 -17.8089 -3.92402 69.3309 -3.88443 -74.6378 -7.03805 67.886 -5.39099 -13.7867 TIMING: 21000 CPU: 182.323, 0.00870236/step Wall: 182.323, 0.00870236/step, 0.190968 hours remaining, 3784.394531 MB of memory in use. ENERGY: 21000 1900.1563 10383.3619 6954.5213 95.2711 -67928.7346 -531.8065 0.0000 0.0000 21746.4981 -27380.7324 307.3625 -49127.2305 -27272.7519 310.3056 43.0863 64.8083 310285.3404 -34.8499 -35.4112 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 286.63 -372.403 161.397 -372.403 -281.335 18.0588 161.397 18.0588 -993.184 GPRESSURE: 21500 220.969 -285.64 209.179 -161.376 -239.393 -47.6552 -8.33869 183.137 -913.854 PRESSAVG: 21500 32.2701 -56.6964 81.521 -56.6964 50.0527 49.9583 81.521 49.9583 -5.65334 GPRESSAVG: 21500 31.6879 -54.3726 82.2896 -55.6871 49.4252 50.2718 78.6133 47.4177 -6.60014 TIMING: 21500 CPU: 186.576, 0.0085046/step Wall: 186.576, 0.0085046/step, 0.185448 hours remaining, 3784.394531 MB of memory in use. ENERGY: 21500 1836.1019 10258.6312 6952.0244 79.2734 -67673.8672 -668.3178 0.0000 0.0000 22025.5680 -27190.5861 311.3069 -49216.1542 -27001.0063 310.6312 -329.2961 -310.7591 311103.0423 25.5565 24.8377 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 137.068 304.107 30.2196 304.107 139.422 -82.7066 30.2196 -82.7066 1282.45 GPRESSURE: 22000 201.74 267.567 205.536 238.893 240.431 -46.278 197.743 -245.441 1234.95 PRESSAVG: 22000 61.5016 -15.2529 46.057 -15.2529 -8.53565 4.90371 46.057 4.90371 5.62975 GPRESSAVG: 22000 62.9641 -14.9487 49.4975 -16.5541 -7.73637 2.7844 44.3341 6.22095 5.09378 TIMING: 22000 CPU: 190.868, 0.00858414/step Wall: 190.868, 0.00858414/step, 0.18599 hours remaining, 3784.394531 MB of memory in use. ENERGY: 22000 1814.1496 10314.9440 6859.1087 75.7054 -67904.2523 -547.1519 0.0000 0.0000 21825.0037 -27562.4926 308.4721 -49387.4964 -27361.2191 309.2501 519.6467 559.0415 311300.9251 19.5319 20.1072 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 -416.266 62.1111 16.6481 62.1111 -175.088 -385.234 16.6481 -385.234 -525.451 GPRESSURE: 22500 -337.861 147.023 68.3544 20.3573 -169.87 -425.041 -109.829 -267.329 -598.315 PRESSAVG: 22500 12.6766 13.8392 20.2466 13.8392 -131.196 -40.6624 20.2466 -40.6624 17.0102 GPRESSAVG: 22500 11.3285 14.0569 20.5472 13.0947 -129.813 -38.9806 22.1703 -40.4315 17.7097 TIMING: 22500 CPU: 195.137, 0.00853771/step Wall: 195.137, 0.00853771/step, 0.183798 hours remaining, 3790.394531 MB of memory in use. ENERGY: 22500 1892.5215 10222.9421 6899.2572 87.2733 -67922.8155 -475.8887 0.0000 0.0000 21744.7353 -27551.9747 307.3376 -49296.7100 -27463.2647 308.7751 -372.2683 -368.6820 312479.3101 -33.8365 -33.5916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 196.838 LDB: ============== END OF LOAD BALANCING =============== 196.838 LDB: =============== DONE WITH MIGRATION ================ 196.839 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 197.179 LDB: Largest compute 128 load 0.060544 is 20.4% of average load 0.297375 LDB: Average compute 0.010202 is 3.4% of average load 0.297375 LDB: TIME 197.181 LOAD: AVG 0.297375 MAX 0.324863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.39 MB LDB: TIME 197.184 LOAD: AVG 0.297375 MAX 0.324863 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3790.39 MB LDB: TIME 197.191 LOAD: AVG 0.297375 MAX 0.313765 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3790.39 MB LDB: ============== END OF LOAD BALANCING =============== 197.193 LDB: =============== DONE WITH MIGRATION ================ 197.195 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 186.039 -124.449 161.166 -124.449 433.29 -331.018 161.166 -331.018 1241.86 GPRESSURE: 23000 54.6109 -204.095 255.483 31.325 535.27 -89.8292 109.545 -415.697 1346.24 PRESSAVG: 23000 -4.61402 -82.9542 -39.7363 -82.9542 -106.508 -3.69294 -39.7363 -3.69294 12.8006 GPRESSAVG: 23000 -3.23129 -81.8903 -41.9576 -82.0253 -107.825 -4.35082 -37.1282 -4.28096 13.7512 TIMING: 23000 CPU: 199.394, 0.00851482/step Wall: 199.394, 0.00851482/step, 0.182123 hours remaining, 3790.394531 MB of memory in use. ENERGY: 23000 1778.6884 10385.9353 6868.3428 87.4694 -67630.2834 -549.3079 0.0000 0.0000 21913.7291 -27145.4262 309.7262 -49059.1553 -26916.1006 308.6486 620.3964 645.3741 311181.4260 -32.7739 -32.4350 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 425.654 -69.4396 -139.562 -69.4396 -44.1461 -204.49 -139.562 -204.49 29.671 GPRESSURE: 23500 497.505 8.00812 -23.1573 -14.5898 -115.867 -194.25 -229.752 -91.1057 93.2789 PRESSAVG: 23500 76.012 -44.0523 8.9912 -44.0523 -63.7105 6.44901 8.9912 6.44901 7.08209 GPRESSAVG: 23500 75.6838 -45.7534 7.2092 -42.9082 -63.1189 5.32165 10.1073 7.58668 6.30512 TIMING: 23500 CPU: 203.68, 0.00857201/step Wall: 203.68, 0.00857201/step, 0.182155 hours remaining, 3796.394531 MB of memory in use. ENERGY: 23500 1860.8119 10419.9994 6942.9377 97.3563 -67738.8105 -645.0096 0.0000 0.0000 21948.1501 -27114.5647 310.2127 -49062.7148 -27000.6058 311.3339 137.0596 158.3056 311874.7681 6.4612 6.2900 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 -76.0922 -245.457 267.433 -245.457 -826.272 189.049 267.433 189.049 42.8081 GPRESSURE: 24000 -45.7154 -320.238 355.83 -427.771 -598.304 148.712 201.696 182.398 -171.146 PRESSAVG: 24000 71.9356 -15.5949 -2.26994 -15.5949 -160.046 53.3659 -2.26994 53.3659 -10.758 GPRESSAVG: 24000 70.4041 -14.6734 0.0192497 -14.5134 -160.126 52.8193 -2.05556 52.7769 -10.2503 TIMING: 24000 CPU: 207.956, 0.0085522/step Wall: 207.956, 0.0085522/step, 0.180547 hours remaining, 3796.394531 MB of memory in use. ENERGY: 24000 1896.5135 10259.5539 6896.3908 82.2600 -67717.2183 -655.6181 0.0000 0.0000 21897.8527 -27340.2654 309.5018 -49238.1180 -27174.1249 309.5198 -286.5188 -271.7219 311487.1465 -32.9561 -33.3241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 210.505 LDB: ============== END OF LOAD BALANCING =============== 210.506 LDB: =============== DONE WITH MIGRATION ================ 210.506 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 210.843 LDB: Largest compute 128 load 0.061512 is 20.7% of average load 0.297696 LDB: Average compute 0.010227 is 3.4% of average load 0.297696 LDB: TIME 210.847 LOAD: AVG 0.297696 MAX 0.321978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.39 MB LDB: TIME 210.849 LOAD: AVG 0.297696 MAX 0.321978 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3796.39 MB LDB: TIME 210.855 LOAD: AVG 0.297696 MAX 0.31405 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3796.39 MB LDB: ============== END OF LOAD BALANCING =============== 210.857 LDB: =============== DONE WITH MIGRATION ================ 210.86 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 527.809 -54.2399 -102.62 -54.2399 118.487 23.6548 -102.62 23.6548 798.862 GPRESSURE: 24500 460.361 -144.548 -76.6451 -80.9196 212.875 69.1281 -39.7276 101.064 754.673 PRESSAVG: 24500 53.4875 -54.7402 7.49716 -54.7402 -55.7268 49.5447 7.49716 49.5447 24.6448 GPRESSAVG: 24500 53.4665 -57.3815 6.73166 -52.6116 -55.7617 51.1881 8.91124 47.6996 24.7133 TIMING: 24500 CPU: 212.204, 0.00849573/step Wall: 212.204, 0.00849573/step, 0.178174 hours remaining, 3796.394531 MB of memory in use. ENERGY: 24500 1883.1447 10315.3894 6894.3346 90.2130 -68184.7722 -370.1747 0.0000 0.0000 22194.3994 -27177.4657 313.6931 -49371.8651 -27011.1852 311.0084 481.7192 475.9699 311293.1140 7.4685 7.4727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 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 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 -183.416 155.464 -42.0255 155.464 -406.125 -228.395 -42.0255 -228.395 -164.89 GPRESSURE: 25000 -100.722 103.536 -19.1231 87.3866 -385.001 -105.617 -138.137 -182.476 -101.797 PRESSAVG: 25000 -9.38302 5.90008 32.0264 5.90008 -53.895 17.8882 32.0264 17.8882 9.88685 GPRESSAVG: 25000 -8.59205 7.5348 31.8376 9.11154 -52.786 20.7695 29.6703 17.8392 10.3559 TIMING: 25000 CPU: 216.508, 0.00860812/step Wall: 216.508, 0.00860812/step, 0.179336 hours remaining, 3796.394531 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 1866.0801 10391.6014 6893.9069 86.8961 -67954.2839 -541.0143 0.0000 0.0000 22058.1699 -27198.6438 311.7677 -49256.8137 -26960.1140 310.5331 -251.4770 -195.8401 311082.5252 -17.7970 -17.0074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 -178.873 543.971 15.562 543.971 -64.9579 36.8309 15.562 36.8309 517.33 GPRESSURE: 25500 -255.368 450.132 -25.3092 327.858 -49.514 30.0212 -28.6011 111.853 595.841 PRESSAVG: 25500 -12.3903 -8.33009 8.54847 -8.33009 -96.6412 12.0833 8.54847 12.0833 22.089 GPRESSAVG: 25500 -14.203 -6.37405 7.38007 -9.93326 -97.9046 10.307 6.25502 12.5393 21.4081 TIMING: 25500 CPU: 220.76, 0.00850496/step Wall: 220.76, 0.00850496/step, 0.176005 hours remaining, 3796.394531 MB of memory in use. ENERGY: 25500 1892.7902 10373.4106 6920.8181 88.8251 -67894.7360 -529.2016 0.0000 0.0000 22095.9186 -27052.1750 312.3012 -49148.0935 -26800.5839 310.2268 91.1663 96.9864 311588.7842 -28.9808 -30.2332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 224.178 LDB: ============== END OF LOAD BALANCING =============== 224.178 LDB: =============== DONE WITH MIGRATION ================ 224.179 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 224.527 LDB: Largest compute 128 load 0.065555 is 21.9% of average load 0.299161 LDB: Average compute 0.010234 is 3.4% of average load 0.299161 LDB: TIME 224.531 LOAD: AVG 0.299161 MAX 0.332606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.39 MB LDB: TIME 224.532 LOAD: AVG 0.299161 MAX 0.332606 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3796.39 MB LDB: TIME 224.539 LOAD: AVG 0.299161 MAX 0.315487 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3796.39 MB LDB: ============== END OF LOAD BALANCING =============== 224.541 LDB: =============== DONE WITH MIGRATION ================ 224.544 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 491.126 -338.303 156.459 -338.303 -161.359 -225.077 156.459 -225.077 -353.011 GPRESSURE: 26000 554.78 -69.7768 132.008 -657.499 -103.074 -116.215 270.831 -163.457 -400.194 PRESSAVG: 26000 -11.2351 -3.15408 -24.3109 -3.15408 -28.563 47.8892 -24.3109 47.8892 -8.86061 GPRESSAVG: 26000 -10.7688 -3.11851 -23.5444 -4.48832 -30.2655 47.0813 -23.4058 47.912 -8.28031 TIMING: 26000 CPU: 225.055, 0.00858907/step Wall: 225.055, 0.00858907/step, 0.176553 hours remaining, 3796.394531 MB of memory in use. ENERGY: 26000 1891.7043 10418.0256 6893.0214 88.1234 -67822.4137 -624.7267 0.0000 0.0000 21971.4265 -27184.8392 310.5416 -49156.2657 -27068.4440 311.6846 -7.7480 17.1709 311508.4390 -16.2196 -16.4382 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 -126.704 153.543 38.1169 153.543 57.1061 127.772 38.1169 127.772 360.863 GPRESSURE: 26500 -137.79 -81.7129 -1.31946 247.193 194.705 85.8029 284.696 150.463 270.528 PRESSAVG: 26500 -40.8588 -19.8022 12.3295 -19.8022 -86.7666 32.1424 12.3295 32.1424 13.1549 GPRESSAVG: 26500 -41.062 -20.0803 11.1056 -21.2779 -87.0512 31.751 13.8865 34.7741 14.726 TIMING: 26500 CPU: 229.288, 0.00846552/step Wall: 229.288, 0.00846552/step, 0.172838 hours remaining, 3796.394531 MB of memory in use. ENERGY: 26500 1851.8313 10365.8915 6880.5599 84.1098 -68007.1182 -606.0747 0.0000 0.0000 21837.5937 -27593.2067 308.6501 -49430.8004 -27507.9378 310.7354 97.0883 109.1477 310984.9588 -38.1568 -37.7957 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 308.296 -123.384 253.469 -123.384 298.838 427.039 253.469 427.039 -112.406 GPRESSURE: 27000 359.766 -3.96473 267.399 -7.97481 327.491 421.014 109.353 572.985 -199.086 PRESSAVG: 27000 -87.5587 -59.6667 15.2376 -59.6667 -30.2405 -7.16024 15.2376 -7.16024 -9.43527 GPRESSAVG: 27000 -88.1611 -58.7589 18.2242 -58.6995 -31.295 -7.74558 13.7498 -7.7193 -9.11506 TIMING: 27000 CPU: 233.528, 0.00848079/step Wall: 233.528, 0.00848078/step, 0.171971 hours remaining, 3802.394531 MB of memory in use. ENERGY: 27000 1870.6596 10275.4128 6874.6754 90.0837 -68198.2426 -434.4342 0.0000 0.0000 21874.0075 -27647.8379 309.1647 -49521.8453 -27552.0635 309.7294 164.9091 162.7236 310713.7384 -42.4115 -42.8570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 237.784 LDB: ============== END OF LOAD BALANCING =============== 237.784 LDB: =============== DONE WITH MIGRATION ================ 237.785 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 238.121 LDB: Largest compute 128 load 0.053005 is 17.7% of average load 0.298778 LDB: Average compute 0.010254 is 3.4% of average load 0.298778 LDB: TIME 238.124 LOAD: AVG 0.298778 MAX 0.327364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.39 MB LDB: TIME 238.127 LOAD: AVG 0.298778 MAX 0.327364 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3802.39 MB LDB: TIME 238.134 LOAD: AVG 0.298778 MAX 0.315204 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3802.39 MB LDB: ============== END OF LOAD BALANCING =============== 238.136 LDB: =============== DONE WITH MIGRATION ================ 238.139 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 -346.439 197.48 -76.2514 197.48 102.391 83.8421 -76.2514 83.8421 -196.875 GPRESSURE: 27500 -143.872 372.52 -250.091 169.13 24.1923 26.2197 11.0262 282.345 -190.096 PRESSAVG: 27500 78.3128 33.744 -27.051 33.744 3.0017 54.6425 -27.051 54.6425 -11.4586 GPRESSAVG: 27500 77.4007 35.419 -26.492 33.3943 2.10739 52.5248 -26.1481 53.9845 -10.5871 TIMING: 27500 CPU: 237.799, 0.00854234/step Wall: 237.799, 0.00854234/step, 0.172033 hours remaining, 3808.394531 MB of memory in use. ENERGY: 27500 1893.6964 10257.3223 6866.1920 80.7570 -67833.4355 -533.9290 0.0000 0.0000 21844.6746 -27424.7223 308.7501 -49269.3969 -27333.2687 309.6530 -146.9745 -103.2587 312107.9778 23.2853 22.9737 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 129.703 -210.2 275.153 -210.2 -149.846 -284.394 275.153 -284.394 582.655 GPRESSURE: 28000 106.136 -111.252 399.341 -26.5014 -40.8807 -263.208 185.189 -139.417 568.2 PRESSAVG: 28000 -42.6884 33.9406 -14.5054 33.9406 6.25331 19.9811 -14.5054 19.9811 -6.45394 GPRESSAVG: 28000 -42.8075 32.9926 -13.2204 34.4333 6.34362 22.0452 -14.0136 19.61 -4.83438 TIMING: 28000 CPU: 242.072, 0.00854454/step Wall: 242.072, 0.00854454/step, 0.170891 hours remaining, 3808.394531 MB of memory in use. ENERGY: 28000 1862.7572 10326.9478 6886.6051 99.4254 -67985.6027 -444.3897 0.0000 0.0000 22245.9665 -27008.2903 314.4220 -49254.2568 -26653.4249 309.2732 187.5040 211.1517 311306.3900 -14.2963 -13.7661 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 208.43 419.806 162.257 419.806 -184.346 123.654 162.257 123.654 404.709 GPRESSURE: 28500 278.437 147.245 22.4703 335.521 -78.8638 -66.5145 13.1322 57.0111 318.724 PRESSAVG: 28500 20.7972 24.2589 36.6243 24.2589 -3.90712 23.9667 36.6243 23.9667 7.07806 GPRESSAVG: 28500 20.7227 23.4949 36.5997 23.4927 -4.56632 25.7266 32.9649 20.868 5.22729 TIMING: 28500 CPU: 246.339, 0.00853473/step Wall: 246.339, 0.00853473/step, 0.169509 hours remaining, 3814.394531 MB of memory in use. ENERGY: 28500 1857.4869 10329.2872 6924.4893 89.1116 -67702.0810 -560.8410 0.0000 0.0000 22246.2994 -26816.2476 314.4267 -49062.5470 -26509.5096 310.8329 142.9307 172.7657 311798.9124 7.9894 7.1279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 251.442 LDB: ============== END OF LOAD BALANCING =============== 251.442 LDB: =============== DONE WITH MIGRATION ================ 251.443 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 251.781 LDB: Largest compute 128 load 0.058365 is 19.6% of average load 0.297695 LDB: Average compute 0.010213 is 3.4% of average load 0.297695 LDB: TIME 251.785 LOAD: AVG 0.297695 MAX 0.331031 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.39 MB LDB: TIME 251.787 LOAD: AVG 0.297695 MAX 0.331031 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3814.39 MB LDB: TIME 251.793 LOAD: AVG 0.297695 MAX 0.314084 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3814.39 MB LDB: ============== END OF LOAD BALANCING =============== 251.796 LDB: =============== DONE WITH MIGRATION ================ 251.799 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 -406.297 188.413 213.55 188.413 208.673 120.222 213.55 120.222 -750.238 GPRESSURE: 29000 -325.212 301.871 374.087 140.183 155.2 241.772 -253.216 292.319 -770.501 PRESSAVG: 29000 48.9661 31.9515 37.2383 31.9515 -32.1032 42.5514 37.2383 42.5514 -4.04593 GPRESSAVG: 29000 48.43 31.9331 36.299 31.2514 -34.0262 42.5967 38.6625 42.4813 -3.26102 TIMING: 29000 CPU: 250.617, 0.00855676/step Wall: 250.617, 0.00855676/step, 0.168758 hours remaining, 3814.394531 MB of memory in use. ENERGY: 29000 1934.8890 10541.9287 6851.9586 82.5699 -67786.8423 -499.2796 0.0000 0.0000 21960.0142 -26914.7616 310.3803 -48874.7758 -26704.9118 312.7829 -315.9540 -313.5044 311944.6395 4.2723 3.7143 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 -123.208 -284.036 -141.011 -284.036 -137.491 3.65636 -141.011 3.65636 -151.081 GPRESSURE: 29500 -57.7055 -135.081 -223.508 -224.637 -34.1047 62.063 -203.295 -72.693 -263.855 PRESSAVG: 29500 -4.00263 -41.8658 -1.44903 -41.8658 -65.4976 13.7695 -1.44903 13.7695 15.8369 GPRESSAVG: 29500 -6.13602 -42.276 0.289025 -40.1331 -65.188 15.4011 -1.84977 13.2706 16.508 TIMING: 29500 CPU: 254.872, 0.00850969/step Wall: 254.872, 0.00850969/step, 0.166648 hours remaining, 3820.394531 MB of memory in use. ENERGY: 29500 1852.4202 10306.9291 6878.6085 74.5026 -67812.1508 -685.8201 0.0000 0.0000 21847.7227 -27537.7879 308.7932 -49385.5106 -27423.9935 310.5767 -137.2601 -118.5552 311250.8939 -17.8878 -18.2720 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 -82.5132 1.06237 -57.7126 1.06237 -207.65 157.733 -57.7126 157.733 13.9565 GPRESSURE: 30000 13.8208 -22.3292 -193.688 181.019 -198.58 275.594 -139.568 368.853 -27.6174 PRESSAVG: 30000 -97.2226 -11.8268 29.1905 -11.8268 -84.6135 21.9797 29.1905 21.9797 -12.0195 GPRESSAVG: 30000 -97.8792 -13.434 28.0182 -11.1773 -85.2465 20.4934 30.8428 23.3787 -10.948 TIMING: 30000 CPU: 259.183, 0.0086223/step Wall: 259.183, 0.0086223/step, 0.167656 hours remaining, 3820.394531 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 1872.4312 10137.3592 6938.9604 84.8304 -67705.6203 -660.2198 0.0000 0.0000 22019.7200 -27312.5390 311.2242 -49332.2589 -27066.9963 309.6291 -92.0689 -70.7923 311938.1926 -64.6185 -64.6913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 387.336 -390.069 -142.247 -390.069 526.916 -0.198101 -142.247 -0.198101 469.939 GPRESSURE: 30500 411.891 -310.81 -265.712 -320.587 584.089 77.8407 183.173 -73.0771 479.503 PRESSAVG: 30500 -22.205 15.1813 -29.6584 15.1813 -106.156 -38.0286 -29.6584 -38.0286 11.0358 GPRESSAVG: 30500 -23.5447 14.0128 -29.2969 15.7558 -104.447 -37.402 -29.3374 -37.7834 11.8117 TIMING: 30500 CPU: 263.474, 0.00858053/step Wall: 263.474, 0.00858053/step, 0.165652 hours remaining, 3820.394531 MB of memory in use. ENERGY: 30500 1878.2679 10403.1717 6863.8939 88.1166 -68012.8991 -428.0213 0.0000 0.0000 21975.6607 -27231.8096 310.6015 -49207.4703 -27109.3921 310.8433 461.3969 491.8279 310943.3063 -39.1085 -38.7268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 265.185 LDB: ============== END OF LOAD BALANCING =============== 265.185 LDB: =============== DONE WITH MIGRATION ================ 265.187 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 265.531 LDB: Largest compute 128 load 0.056624 is 19.0% of average load 0.298708 LDB: Average compute 0.010217 is 3.4% of average load 0.298708 LDB: TIME 265.533 LOAD: AVG 0.298708 MAX 0.326911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.39 MB LDB: TIME 265.536 LOAD: AVG 0.298708 MAX 0.326911 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3820.39 MB LDB: TIME 265.541 LOAD: AVG 0.298708 MAX 0.315162 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3820.39 MB LDB: ============== END OF LOAD BALANCING =============== 265.543 LDB: =============== DONE WITH MIGRATION ================ 265.545 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 -1000.09 344.27 361.497 344.27 -821.652 4.99532 361.497 4.99532 9.68984 GPRESSURE: 31000 -999.721 147.033 339.478 341.866 -644.519 -79.3968 473.98 204.974 -11.3941 PRESSAVG: 31000 -95.1936 31.7332 13.5172 31.7332 -191.451 -17.0131 13.5172 -17.0131 2.00951 GPRESSAVG: 31000 -95.9561 30.0833 13.724 31.6285 -189.101 -16.2845 12.6065 -15.8925 2.32271 TIMING: 31000 CPU: 267.734, 0.00852038/step Wall: 267.734, 0.00852037/step, 0.163307 hours remaining, 3820.394531 MB of memory in use. ENERGY: 31000 1908.7580 10285.0445 6898.6982 91.0398 -67650.8764 -633.5289 0.0000 0.0000 21959.0893 -27141.7755 310.3673 -49100.8648 -26958.8476 310.2951 -604.0164 -551.8782 311988.3715 -94.8784 -94.2447 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 138.124 252.358 -224.306 252.358 -413.128 -50.7596 -224.306 -50.7596 175.613 GPRESSURE: 31500 217.43 -5.91537 -176.212 191.968 -185.008 12.0405 -179.907 -131.981 -25.1969 PRESSAVG: 31500 -10.5069 29.4649 -50.0009 29.4649 -126.349 19.9542 -50.0009 19.9542 13.4871 GPRESSAVG: 31500 -10.227 29.2594 -50.2956 32.5083 -127.697 20.102 -50.7865 20.1202 14.5234 TIMING: 31500 CPU: 272.024, 0.00858009/step Wall: 272.024, 0.00858009/step, 0.16326 hours remaining, 3820.394531 MB of memory in use. ENERGY: 31500 1910.2428 10297.6489 6890.7239 83.1568 -67942.2515 -540.6984 0.0000 0.0000 21888.3841 -27412.7934 309.3679 -49301.1776 -27303.8579 310.8302 -33.1307 2.4084 310583.2829 -41.1228 -41.1334 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 -66.2493 -4.55898 -59.7183 -4.55898 138.741 -112.769 -59.7183 -112.769 1042.51 GPRESSURE: 32000 -3.2171 30.5923 -39.8793 95.3991 73.351 -104.542 212.108 -450.693 1094.92 PRESSAVG: 32000 -35.0772 7.17379 -17.0132 7.17379 -175.422 82.5942 -17.0132 82.5942 -0.113301 GPRESSAVG: 32000 -34.9877 5.57364 -16.4417 8.30184 -176.733 81.7606 -17.6468 81.8458 -0.746495 TIMING: 32000 CPU: 276.266, 0.00848397/step Wall: 276.266, 0.00848397/step, 0.160253 hours remaining, 3820.394531 MB of memory in use. ENERGY: 32000 1848.3501 10399.1793 6887.1356 97.5159 -67958.5671 -579.6844 0.0000 0.0000 21941.3963 -27364.6743 310.1172 -49306.0706 -27122.3216 309.5412 371.6688 388.3529 310933.9188 -70.2043 -70.8225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 278.806 LDB: ============== END OF LOAD BALANCING =============== 278.806 LDB: =============== DONE WITH MIGRATION ================ 278.807 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 279.146 LDB: Largest compute 128 load 0.052187 is 17.5% of average load 0.298222 LDB: Average compute 0.010247 is 3.4% of average load 0.298222 LDB: TIME 279.148 LOAD: AVG 0.298222 MAX 0.32433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.39 MB LDB: TIME 279.151 LOAD: AVG 0.298222 MAX 0.32433 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3820.39 MB LDB: TIME 279.158 LOAD: AVG 0.298222 MAX 0.314547 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3820.39 MB LDB: ============== END OF LOAD BALANCING =============== 279.16 LDB: =============== DONE WITH MIGRATION ================ 279.163 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 399.528 -220.797 79.6166 -220.797 45.8662 104.893 79.6166 104.893 198.497 GPRESSURE: 32500 357.8 -90.7481 33.5213 -130.734 218.446 123.956 83.5869 117.007 174.32 PRESSAVG: 32500 -100.912 -40.4685 6.15844 -40.4685 -152.197 72.711 6.15844 72.711 5.84093 GPRESSAVG: 32500 -103.606 -42.3763 6.77932 -40.0184 -152.184 72.796 5.4334 75.0822 7.17046 TIMING: 32500 CPU: 280.51, 0.00848775/step Wall: 280.51, 0.00848775/step, 0.159145 hours remaining, 3820.394531 MB of memory in use. ENERGY: 32500 1878.4784 10350.1087 6910.6380 78.1480 -68267.2202 -421.3016 0.0000 0.0000 21994.6017 -27476.5470 310.8692 -49471.1487 -27231.1043 310.1129 214.6304 250.1887 310656.1467 -82.4226 -82.8732 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 -295.941 -58.3885 -157.284 -58.3885 625.254 211.274 -157.284 211.274 -728.812 GPRESSURE: 33000 -60.641 7.76807 -156.768 -153.873 399.608 262.251 -92.9484 324.611 -668.567 PRESSAVG: 33000 -104.599 -54.0581 3.25315 -54.0581 -72.8751 3.27557 3.25315 3.27557 -0.0738958 GPRESSAVG: 33000 -104.94 -54.0847 5.20254 -53.8573 -74.0405 3.17176 3.84409 2.35585 0.0126077 TIMING: 33000 CPU: 284.748, 0.00847635/step Wall: 284.748, 0.00847635/step, 0.157754 hours remaining, 3820.394531 MB of memory in use. ENERGY: 33000 1864.2851 10290.1670 6885.2681 92.5660 -67995.6366 -536.3944 0.0000 0.0000 21876.9844 -27522.7603 309.2068 -49399.7448 -27475.1534 310.6242 -133.1660 -109.8666 310873.3432 -59.1827 -59.6561 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 -140.058 -203.724 -118.915 -203.724 -499.521 -86.8096 -118.915 -86.8096 3.89908 GPRESSURE: 33500 -242.537 -10.0559 -88.5959 -194.655 -361.47 2.6443 -119.48 -23.3041 -18.2986 PRESSAVG: 33500 -67.2156 24.2334 7.80277 24.2334 -25.0131 -30.3416 7.80277 -30.3416 -2.43665 GPRESSAVG: 33500 -66.9742 23.0248 9.01829 22.3661 -24.2014 -30.6296 5.99871 -29.7711 -2.73682 TIMING: 33500 CPU: 289.051, 0.00860715/step Wall: 289.051, 0.00860715/step, 0.158993 hours remaining, 3820.394531 MB of memory in use. ENERGY: 33500 1889.3318 10235.0100 6880.2354 84.5415 -67934.8132 -679.1279 0.0000 0.0000 21935.9702 -27588.8523 310.0405 -49524.8225 -27433.7293 308.9595 -211.8933 -207.4351 311073.1361 -31.5551 -31.3041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 292.441 LDB: ============== END OF LOAD BALANCING =============== 292.442 LDB: =============== DONE WITH MIGRATION ================ 292.443 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 292.783 LDB: Largest compute 128 load 0.057915 is 19.4% of average load 0.298522 LDB: Average compute 0.010233 is 3.4% of average load 0.298522 LDB: TIME 292.786 LOAD: AVG 0.298522 MAX 0.323068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.39 MB LDB: TIME 292.788 LOAD: AVG 0.298522 MAX 0.323068 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3820.39 MB LDB: TIME 292.793 LOAD: AVG 0.298522 MAX 0.314912 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3820.39 MB LDB: ============== END OF LOAD BALANCING =============== 292.795 LDB: =============== DONE WITH MIGRATION ================ 292.797 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 -463.451 -77.3509 -311.789 -77.3509 -261.182 255.721 -311.789 255.721 -59.1537 GPRESSURE: 34000 -389.763 -106.86 -228.831 -6.3899 -273.612 247.495 -289.773 124.753 -48.7718 PRESSAVG: 34000 -56.1893 6.05877 -51.6086 6.05877 -163.457 -62.6111 -51.6086 -62.6111 -1.07841 GPRESSAVG: 34000 -56.7285 6.6614 -52.7011 6.2714 -163.591 -61.5142 -52.0609 -63.4192 0.427124 TIMING: 34000 CPU: 293.304, 0.00850488/step Wall: 293.304, 0.00850488/step, 0.155923 hours remaining, 3820.394531 MB of memory in use. ENERGY: 34000 1854.1410 10201.4720 6821.8236 79.3555 -67623.9645 -743.3742 0.0000 0.0000 22038.7155 -27371.8310 311.4927 -49410.5466 -27130.2258 308.9156 -261.2623 -237.3823 312160.8525 -73.5748 -73.2974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 284.607 119.928 11.1375 119.928 -153.897 -130.406 11.1375 -130.406 413.885 GPRESSURE: 34500 195.297 10.2406 -88.7593 143.763 -115.371 -170.964 16.8666 -23.5342 501.8 PRESSAVG: 34500 -54.3162 -2.84162 -45.4535 -2.84162 -167.504 -36.9275 -45.4535 -36.9275 12.6081 GPRESSAVG: 34500 -53.4052 -3.28484 -48.0201 -2.06002 -170.68 -37.5596 -43.9088 -37.0647 11.455 TIMING: 34500 CPU: 297.545, 0.00848204/step Wall: 297.545, 0.00848205/step, 0.154326 hours remaining, 3820.394531 MB of memory in use. ENERGY: 34500 1912.2001 10295.0526 6822.0770 93.4289 -67589.6558 -698.9880 0.0000 0.0000 21801.8507 -27364.0344 308.1449 -49165.8852 -27226.4975 310.0963 181.5319 193.9088 311576.5603 -69.7373 -70.8766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 -390.264 -202.566 334.664 -202.566 -79.271 -235.996 334.664 -235.996 -572.552 GPRESSURE: 35000 -334.193 -332.811 240.583 -181.304 -198.619 -221.009 245.106 -196.758 -467.102 PRESSAVG: 35000 -38.8432 -79.514 -40.1068 -79.514 -72.9437 -1.43293 -40.1068 -1.43293 -4.73524 GPRESSAVG: 35000 -38.3277 -78.8652 -41.2389 -81.75 -72.2978 -2.18034 -40.2802 -3.74554 -4.61126 TIMING: 35000 CPU: 301.827, 0.0085634/step Wall: 301.827, 0.0085634/step, 0.154617 hours remaining, 3826.394531 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 1860.9517 10317.5324 6924.3757 88.7238 -67582.1517 -796.8583 0.0000 0.0000 21961.0349 -27226.3917 310.3948 -49187.4265 -27121.5990 310.8258 -347.3623 -333.3046 311910.9099 -38.8407 -38.4122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 306.091 LDB: ============== END OF LOAD BALANCING =============== 306.091 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 306.093 LDB: ============= START OF LOAD BALANCING ============== 306.434 LDB: Largest compute 128 load 0.060169 is 20.1% of average load 0.299203 LDB: Average compute 0.010215 is 3.4% of average load 0.299203 LDB: TIME 306.437 LOAD: AVG 0.299203 MAX 0.331143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.39 MB LDB: TIME 306.439 LOAD: AVG 0.299203 MAX 0.331143 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3826.39 MB LDB: TIME 306.446 LOAD: AVG 0.299203 MAX 0.315686 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3826.39 MB LDB: ============== END OF LOAD BALANCING =============== 306.449 LDB: =============== DONE WITH MIGRATION ================ 306.451 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 455.284 75.3092 -346.006 75.3092 -409.265 -139.301 -346.006 -139.301 86.0584 GPRESSURE: 35500 538.841 121.215 -202.433 74.1444 -560.681 -81.5616 -321.61 -86.0633 244.328 PRESSAVG: 35500 -31.4624 -27.0658 -21.3847 -27.0658 -130.233 -18.9022 -21.3847 -18.9022 -2.41284 GPRESSAVG: 35500 -31.4194 -27.9921 -21.8023 -27.4208 -128.197 -19.1351 -19.4171 -18.9914 -2.95451 TIMING: 35500 CPU: 306.124, 0.00859488/step Wall: 306.124, 0.00859488/step, 0.153992 hours remaining, 3826.394531 MB of memory in use. ENERGY: 35500 1878.6244 10408.7679 6911.6705 80.8906 -67748.9950 -585.1772 0.0000 0.0000 22066.3593 -26987.8595 311.8834 -49054.2188 -26670.6991 309.7201 44.0259 74.1627 311560.9199 -54.7026 -54.1903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 233.112 -152.438 258.357 -152.438 -224.518 -308.042 258.357 -308.042 561.306 GPRESSURE: 36000 249.165 -127.369 24.8742 -261.141 -213.184 -257.404 265.161 -206.442 604.236 PRESSAVG: 36000 -30.6618 15.3714 -13.6708 15.3714 51.348 4.01972 -13.6708 4.01972 -8.0537 GPRESSAVG: 36000 -31.0535 16.4975 -13.5338 15.317 52.4048 3.45967 -13.2546 5.07066 -7.62566 TIMING: 36000 CPU: 310.431, 0.00861462/step Wall: 310.431, 0.00861462/step, 0.153149 hours remaining, 3826.394531 MB of memory in use. ENERGY: 36000 1883.4539 10372.5039 6912.9833 95.6937 -67883.7475 -453.5642 0.0000 0.0000 21907.1836 -27165.4932 309.6336 -49072.6768 -26979.2510 311.3268 189.9669 213.4056 311749.0769 4.2108 4.5752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 -466.387 43.16 -155.202 43.16 369.632 -159.498 -155.202 -159.498 -447.749 GPRESSURE: 36500 -352.01 180.29 -296.152 -56.0554 352.244 -218.672 -14.1401 -144.594 -491.535 PRESSAVG: 36500 4.9693 -5.45913 22.8908 -5.45913 -71.551 32.9326 22.8908 32.9326 2.11788 GPRESSAVG: 36500 3.15879 -4.87802 21.8714 -4.71171 -69.9232 32.4415 22.8276 32.7566 1.41734 TIMING: 36500 CPU: 314.703, 0.0085438/step Wall: 314.703, 0.0085438/step, 0.150703 hours remaining, 3826.394531 MB of memory in use. ENERGY: 36500 1843.9881 10425.4259 6953.0173 73.2675 -67857.7694 -684.2822 0.0000 0.0000 22007.2820 -27239.0708 311.0484 -49246.3528 -26948.1103 310.2685 -181.5014 -163.7669 311566.0149 -21.4879 -21.7823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 319.818 LDB: ============== END OF LOAD BALANCING =============== 319.819 LDB: =============== DONE WITH MIGRATION ================ 319.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 320.16 LDB: Largest compute 128 load 0.059016 is 19.8% of average load 0.298638 LDB: Average compute 0.010284 is 3.4% of average load 0.298638 LDB: TIME 320.163 LOAD: AVG 0.298638 MAX 0.328153 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.39 MB LDB: TIME 320.165 LOAD: AVG 0.298638 MAX 0.328153 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3826.39 MB LDB: TIME 320.172 LOAD: AVG 0.298638 MAX 0.314998 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3826.39 MB LDB: ============== END OF LOAD BALANCING =============== 320.175 LDB: =============== DONE WITH MIGRATION ================ 320.177 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 134.992 93.1323 -467.585 93.1323 -157.223 -59.0373 -467.585 -59.0373 -308.025 GPRESSURE: 37000 191.25 -43.3179 -493.405 -142.306 -14.0079 -34.6969 -280.133 117.438 -436.263 PRESSAVG: 37000 -38.7826 -39.5549 -35.0106 -39.5549 32.1532 -22.0525 -35.0106 -22.0525 -9.01412 GPRESSAVG: 37000 -37.9593 -41.151 -35.8581 -38.7386 33.0241 -21.4214 -32.4917 -21.3961 -8.08194 TIMING: 37000 CPU: 319.003, 0.00859903/step Wall: 319.003, 0.00859903/step, 0.150483 hours remaining, 3826.394531 MB of memory in use. ENERGY: 37000 1905.2251 10320.7288 6847.7137 75.2639 -67968.1398 -568.8333 0.0000 0.0000 21916.3097 -27471.7320 309.7626 -49388.0417 -27267.9232 309.4019 -110.0854 -86.3403 310693.8677 -5.2145 -4.3391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 384.391 -204.151 -572.913 -204.151 -410.517 -89.7638 -572.913 -89.7638 -808.132 GPRESSURE: 37500 284.482 -82.5252 -679.487 -214.641 -244.06 -132.41 -515.921 -150.167 -769.677 PRESSAVG: 37500 4.18908 -20.0652 -2.81379 -20.0652 71.032 24.7703 -2.81379 24.7703 0.442177 GPRESSAVG: 37500 3.02645 -20.0432 -5.11918 -19.9745 71.3842 23.681 -1.92069 24.1577 1.58874 TIMING: 37500 CPU: 323.248, 0.00848962/step Wall: 323.248, 0.00848963/step, 0.147389 hours remaining, 3826.394531 MB of memory in use. ENERGY: 37500 1884.9400 10307.1072 6903.2576 76.3155 -67857.5984 -588.8919 0.0000 0.0000 21951.5643 -27323.3056 310.2609 -49274.8699 -27138.1601 309.9031 -278.0860 -243.0849 310555.5662 25.2211 25.3331 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 -75.9296 -119.471 -374.368 -119.471 -55.6963 351.238 -374.368 351.238 618.675 GPRESSURE: 38000 -168.521 97.2601 -250.914 -7.39198 73.3763 420.306 -317.661 295.537 662.692 PRESSAVG: 38000 -26.2636 -10.8329 -76.9872 -10.8329 102.883 59.6853 -76.9872 59.6853 -4.35246 GPRESSAVG: 38000 -28.1046 -12.2775 -76.4463 -9.85647 101.325 59.1852 -76.1785 61.5527 -3.36407 TIMING: 38000 CPU: 327.532, 0.008568/step Wall: 327.532, 0.00856799/step, 0.14756 hours remaining, 3826.394531 MB of memory in use. ENERGY: 38000 1863.3112 10347.7229 6910.6129 88.2211 -67706.6701 -639.2994 0.0000 0.0000 21926.7666 -27209.3347 309.9104 -49136.1013 -27174.3600 311.3168 162.3498 189.1822 311156.2276 24.0891 23.2853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 276.052 -93.3288 -91.8433 -93.3288 -109.17 371.261 -91.8433 371.261 -278.146 GPRESSURE: 38500 434.212 14.4488 -145.866 -52.3312 -219.281 365.93 109.665 279.409 -261.631 PRESSAVG: 38500 -26.7646 -71.8287 41.443 -71.8287 3.36559 -35.3667 41.443 -35.3667 -14.5526 GPRESSAVG: 38500 -29.1382 -72.5998 41.2242 -73.8389 5.41631 -35.7673 39.5116 -39.8549 -13.5982 TIMING: 38500 CPU: 331.777, 0.00849032/step Wall: 331.777, 0.00849032/step, 0.145043 hours remaining, 3826.394531 MB of memory in use. ENERGY: 38500 1870.5016 10322.0383 6923.2863 75.6085 -67906.0887 -447.9236 0.0000 0.0000 22035.6992 -27126.8782 311.4501 -49162.5774 -26916.7735 310.8769 -37.0877 -15.5665 312497.8533 -12.6505 -12.4400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 333.492 LDB: ============== END OF LOAD BALANCING =============== 333.492 LDB: =============== DONE WITH MIGRATION ================ 333.494 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 333.833 LDB: Largest compute 128 load 0.060556 is 20.4% of average load 0.297464 LDB: Average compute 0.010196 is 3.4% of average load 0.297464 LDB: TIME 333.836 LOAD: AVG 0.297464 MAX 0.330408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.39 MB LDB: TIME 333.838 LOAD: AVG 0.297464 MAX 0.330408 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3826.39 MB LDB: TIME 333.844 LOAD: AVG 0.297464 MAX 0.313808 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3826.39 MB LDB: ============== END OF LOAD BALANCING =============== 333.847 LDB: =============== DONE WITH MIGRATION ================ 333.85 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 -333.694 206.077 260.755 206.077 -44.4916 638.864 260.755 638.864 253.629 GPRESSURE: 39000 -315.673 -7.45447 182.207 315.8 130.387 576.892 236.204 572.058 95.0519 PRESSAVG: 39000 -34.6338 54.5964 37.5456 54.5964 3.35739 6.68768 37.5456 6.68768 -4.8404 GPRESSAVG: 39000 -36.3321 54.5609 38.2112 53.9077 5.09751 5.99394 37.7955 3.87848 -5.6256 TIMING: 39000 CPU: 336.058, 0.00856305/step Wall: 336.058, 0.00856305/step, 0.145096 hours remaining, 3826.394531 MB of memory in use. ENERGY: 39000 1850.6799 10301.2933 6862.5664 82.8613 -67629.0688 -641.7414 0.0000 0.0000 21863.6346 -27309.7748 309.0181 -49173.4094 -27246.2075 310.9849 -41.5188 -30.0782 311489.4115 -12.0389 -12.2867 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 117.287 -1.22482 -43.4765 -1.22482 360.551 117.822 -43.4765 117.822 328.687 GPRESSURE: 39500 227.42 -30.2067 -129.379 -114.919 326.34 105.757 -107.374 -40.1109 278.608 PRESSAVG: 39500 2.24421 -1.46511 -43.6565 -1.46511 -30.4496 27.553 -43.6565 27.553 -14.5822 GPRESSAVG: 39500 3.02704 -2.07088 -42.5746 0.460552 -29.3029 27.4631 -43.5916 26.3651 -13.6019 TIMING: 39500 CPU: 340.372, 0.00862684/step Wall: 340.372, 0.00862684/step, 0.144979 hours remaining, 3826.394531 MB of memory in use. ENERGY: 39500 1839.7223 10400.2101 6844.1687 71.9089 -68064.6607 -373.8507 0.0000 0.0000 21840.7726 -27441.7289 308.6950 -49282.5014 -27307.6129 310.2852 268.8416 277.4562 311401.0826 -14.2625 -13.2926 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 -880.047 111.334 117.83 111.334 -535.713 169.189 117.83 169.189 -359.43 GPRESSURE: 40000 -736.238 175.588 -17.0993 142.117 -456.013 -107.093 227.892 146.205 -502.335 PRESSAVG: 40000 24.4545 -1.15129 -88.6353 -1.15129 79.0014 8.65633 -88.6353 8.65633 2.33552 GPRESSAVG: 40000 23.4839 -0.682657 -89.3798 0.603283 78.4417 6.72956 -87.0064 9.92786 1.97367 TIMING: 40000 CPU: 344.677, 0.00861163/step Wall: 344.677, 0.00861163/step, 0.143527 hours remaining, 3826.394531 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 1863.8456 10352.1032 6882.3328 94.2266 -67716.2893 -705.4055 0.0000 0.0000 22034.3740 -27194.8125 311.4313 -49229.1866 -26955.7504 310.0758 -591.7300 -564.8620 311272.4160 35.2638 34.6331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 347.234 LDB: ============== END OF LOAD BALANCING =============== 347.234 LDB: =============== DONE WITH MIGRATION ================ 347.235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 347.582 LDB: Largest compute 128 load 0.061721 is 20.7% of average load 0.298605 LDB: Average compute 0.010217 is 3.4% of average load 0.298605 LDB: TIME 347.585 LOAD: AVG 0.298605 MAX 0.333078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.39 MB LDB: TIME 347.588 LOAD: AVG 0.298605 MAX 0.333078 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3826.39 MB LDB: TIME 347.592 LOAD: AVG 0.298605 MAX 0.314955 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3826.39 MB LDB: ============== END OF LOAD BALANCING =============== 347.595 LDB: =============== DONE WITH MIGRATION ================ 347.597 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 122.698 56.8252 -300.593 56.8252 267.658 8.75366 -300.593 8.75366 -319.646 GPRESSURE: 40500 180.469 -22.3927 -243.437 20.2845 190.084 -6.21782 -314.43 -154.001 -282.622 PRESSAVG: 40500 -54.1207 46.2543 0.495101 46.2543 7.46536 -5.89029 0.495101 -5.89029 -12.8155 GPRESSAVG: 40500 -55.3251 45.6925 -0.105381 45.5517 7.36693 -7.48902 1.49927 -3.77798 -13.2082 TIMING: 40500 CPU: 348.972, 0.00858892/step Wall: 348.972, 0.00858892/step, 0.141956 hours remaining, 3832.394531 MB of memory in use. ENERGY: 40500 1906.9152 10336.5197 6914.9512 89.5847 -67759.9158 -660.1672 0.0000 0.0000 21844.8869 -27327.2253 308.7531 -49172.1121 -27224.2763 310.5518 23.5700 29.3103 311772.5774 -19.8236 -20.3888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 58.1862 458.855 170.984 458.855 333.87 -535.324 170.984 -535.324 -723.419 GPRESSURE: 41000 167.721 498.411 61.8426 392.915 180.541 -470.07 90.8321 -483.27 -542.537 PRESSAVG: 41000 34.7739 29.4512 42.3036 29.4512 -56.4023 -39.1947 42.3036 -39.1947 1.33346 GPRESSAVG: 41000 32.8677 29.6012 41.202 30.069 -58.407 -37.8357 42.3857 -43.5708 0.82315 TIMING: 41000 CPU: 353.228, 0.0085114/step Wall: 353.228, 0.0085114/step, 0.139492 hours remaining, 3832.394531 MB of memory in use. ENERGY: 41000 1878.6228 10325.7895 6904.3013 81.6445 -67789.4120 -682.3658 0.0000 0.0000 21935.2058 -27346.2140 310.0297 -49281.4198 -27211.2187 310.1845 -110.4543 -64.7583 311323.5210 -6.7650 -8.2387 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 -185.938 153.329 -174.321 153.329 426.087 -177.26 -174.321 -177.26 -152.181 GPRESSURE: 41500 -15.0971 158.822 25.684 53.8663 284.322 -408.97 -434.842 -276.562 -152.363 PRESSAVG: 41500 -47.321 26.2816 -3.8623 26.2816 -56.8878 -18.619 -3.8623 -18.619 9.19073 GPRESSAVG: 41500 -47.6922 25.3209 -3.23121 24.6893 -57.0972 -16.5322 -5.3183 -18.032 10.5991 TIMING: 41500 CPU: 357.476, 0.00849575/step Wall: 357.476, 0.00849575/step, 0.138056 hours remaining, 3832.394531 MB of memory in use. ENERGY: 41500 1845.4480 10264.2090 6902.5149 96.3821 -67576.6374 -712.0810 0.0000 0.0000 21749.3733 -27430.7910 307.4032 -49180.1643 -27394.2709 310.3141 29.3228 38.9539 310619.3203 -31.6727 -31.3968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 360.872 LDB: ============== END OF LOAD BALANCING =============== 360.873 LDB: =============== DONE WITH MIGRATION ================ 360.874 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 361.214 LDB: Largest compute 128 load 0.056998 is 19.0% of average load 0.299238 LDB: Average compute 0.010264 is 3.4% of average load 0.299238 LDB: TIME 361.217 LOAD: AVG 0.299238 MAX 0.326814 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 361.22 LOAD: AVG 0.299238 MAX 0.326814 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 361.225 LOAD: AVG 0.299238 MAX 0.315698 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 361.228 LDB: =============== DONE WITH MIGRATION ================ 361.231 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 16.722 -348.198 120.481 -348.198 -767.916 23.764 120.481 23.764 -461.738 GPRESSURE: 42000 -2.74035 -411.97 29.4801 -265.471 -642.374 45.6649 -47.4469 24.8891 -556.245 PRESSAVG: 42000 73.9161 42.5149 19.6743 42.5149 86.2106 -32.9608 19.6743 -32.9608 1.40619 GPRESSAVG: 42000 75.1996 41.635 19.4728 40.3593 86.9512 -32.9931 18.8706 -31.2906 1.8867 TIMING: 42000 CPU: 361.758, 0.00856421/step Wall: 361.758, 0.00856421/step, 0.137979 hours remaining, 3832.394531 MB of memory in use. ENERGY: 42000 1854.2222 10287.3964 6892.9079 87.9963 -68038.9211 -574.1111 0.0000 0.0000 22033.1388 -27457.3707 311.4139 -49490.5095 -27228.7223 308.9637 -404.3106 -400.4528 311246.3329 53.8443 54.6792 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 69.3945 -143.253 215.002 -143.253 -212.945 -231.404 215.002 -231.404 685.496 GPRESSURE: 42500 283.079 -291.47 376.143 46.1702 -315.054 -445.595 190.014 -238.302 635.257 PRESSAVG: 42500 87.8227 2.22222 34.7129 2.22222 96.9079 55.808 34.7129 55.808 8.79073 GPRESSAVG: 42500 87.9975 2.15774 35.4469 5.08799 96.067 54.8318 34.7755 56.9078 8.2165 TIMING: 42500 CPU: 366.043, 0.00857038/step Wall: 366.043, 0.00857038/step, 0.136888 hours remaining, 3832.394531 MB of memory in use. ENERGY: 42500 1898.4707 10312.6803 6912.1365 83.9532 -68004.3877 -549.2406 0.0000 0.0000 21921.4451 -27424.9426 309.8352 -49346.3877 -27212.4656 309.9957 180.6486 201.0941 311564.4331 64.5071 64.0937 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 122.504 5.36665 -283.697 5.36665 549.137 -224.047 -283.697 -224.047 -118.132 GPRESSURE: 43000 176.683 218.138 -220.955 52.6199 532.457 -231.634 -174.191 -197.197 -81.5798 PRESSAVG: 43000 23.3443 -16.5968 0.255167 -16.5968 136.342 -47.9389 0.255167 -47.9389 -14.2214 GPRESSAVG: 43000 21.8331 -16.9901 0.205503 -15.882 135.597 -47.8491 -1.30685 -48.4665 -13.0535 TIMING: 43000 CPU: 370.406, 0.00872623/step Wall: 370.406, 0.00872623/step, 0.138165 hours remaining, 3832.394531 MB of memory in use. ENERGY: 43000 1826.5582 10378.7132 6935.5874 84.0964 -68070.5651 -415.9099 0.0000 0.0000 21869.7358 -27391.7841 309.1044 -49261.5199 -27300.7633 309.5873 184.5030 209.1867 311230.6115 48.4882 48.1255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 374.663 LDB: ============== END OF LOAD BALANCING =============== 374.664 LDB: =============== DONE WITH MIGRATION ================ 374.664 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 375.007 LDB: Largest compute 128 load 0.062083 is 20.7% of average load 0.299520 LDB: Average compute 0.010274 is 3.4% of average load 0.299520 LDB: TIME 375.01 LOAD: AVG 0.29952 MAX 0.326783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 375.012 LOAD: AVG 0.29952 MAX 0.326783 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 375.019 LOAD: AVG 0.29952 MAX 0.316004 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 375.021 LDB: =============== DONE WITH MIGRATION ================ 375.023 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -16.5362 396.778 117.303 396.778 -70.0501 -233.775 117.303 -233.775 -361.661 GPRESSURE: 43500 3.00758 224.731 241.483 494.543 -124.627 -270.16 162.627 -194.898 -229.728 PRESSAVG: 43500 -90.3764 3.34765 -16.7001 3.34765 97.797 -29.579 -16.7001 -29.579 -16.7748 GPRESSAVG: 43500 -88.0546 3.35952 -16.2896 -0.00546424 96.2073 -31.5293 -17.4112 -28.7713 -16.6938 TIMING: 43500 CPU: 374.683, 0.00855424/step Wall: 374.683, 0.00855424/step, 0.134254 hours remaining, 3832.394531 MB of memory in use. ENERGY: 43500 1870.1566 10298.0023 6863.8371 84.8227 -67913.8238 -594.0354 0.0000 0.0000 22038.9318 -27352.1087 311.4958 -49391.0405 -27088.4432 309.4301 -149.4156 -117.1158 310504.8871 -3.1180 -2.8470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 -620.116 -5.54564 320.08 -5.54564 -607.875 90.1904 320.08 90.1904 -836.543 GPRESSURE: 44000 -597.599 44.3838 364.997 -121.034 -615.9 117.372 182.55 -110.775 -816.837 PRESSAVG: 44000 -32.5281 18.4443 -44.9243 18.4443 30.4464 -22.46 -44.9243 -22.46 0.188243 GPRESSAVG: 44000 -32.033 16.3058 -44.4387 20.4815 31.5741 -23.4084 -46.7086 -22.2323 0.704615 TIMING: 44000 CPU: 378.94, 0.00851443/step Wall: 378.94, 0.00851443/step, 0.132447 hours remaining, 3832.394531 MB of memory in use. ENERGY: 44000 1895.6755 10318.7272 6849.6857 90.4944 -67778.0832 -742.1681 0.0000 0.0000 21929.2645 -27436.4041 309.9457 -49365.6686 -27305.1657 310.4432 -688.1779 -676.7786 311013.5657 -0.6312 0.0819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 -246.477 30.4488 -312.843 30.4488 -426.986 253.429 -312.843 253.429 625.579 GPRESSURE: 44500 -52.4899 34.6071 -221.154 25.8309 -430.49 136.009 -222.894 268.67 547.451 PRESSAVG: 44500 -42.3878 47.749 -30.7748 47.749 -6.80216 -20.8151 -30.7748 -20.8151 3.10254 GPRESSAVG: 44500 -43.5282 47.4007 -31.3802 48.9456 -5.99542 -19.4866 -29.8561 -19.4369 0.873563 TIMING: 44500 CPU: 383.177, 0.00847324/step Wall: 383.177, 0.00847324/step, 0.130629 hours remaining, 3832.394531 MB of memory in use. ENERGY: 44500 1865.4143 10473.2759 6899.9517 74.3003 -67788.2798 -655.5879 0.0000 0.0000 21859.3805 -27271.5450 308.9580 -49130.9255 -27100.0268 309.5623 -15.9613 21.4903 311289.5544 -15.3625 -16.2167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 388.302 LDB: ============== END OF LOAD BALANCING =============== 388.302 LDB: =============== DONE WITH MIGRATION ================ 388.303 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 388.648 LDB: Largest compute 128 load 0.053571 is 17.9% of average load 0.298500 LDB: Average compute 0.010251 is 3.4% of average load 0.298500 LDB: TIME 388.651 LOAD: AVG 0.2985 MAX 0.334005 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 388.653 LOAD: AVG 0.2985 MAX 0.334005 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 388.658 LOAD: AVG 0.2985 MAX 0.314874 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 388.661 LDB: =============== DONE WITH MIGRATION ================ 388.663 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 15.8605 -163.198 135.851 -163.198 79.5058 283.217 135.851 283.217 -83.0506 GPRESSURE: 45000 61.0231 -131.926 242.82 -273.385 278.262 266.401 103.873 164.647 -228.689 PRESSAVG: 45000 40.4342 -14.2133 -38.1601 -14.2133 18.4667 -31.2697 -38.1601 -31.2697 13.4558 GPRESSAVG: 45000 41.8699 -16.4149 -39.0043 -12.6483 18.5623 -31.7064 -36.4034 -31.1522 13.0161 TIMING: 45000 CPU: 387.484, 0.00861478/step Wall: 387.484, 0.00861478/step, 0.131615 hours remaining, 3832.394531 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 1850.7863 10457.8077 6932.1492 86.3263 -67983.3484 -460.0120 0.0000 0.0000 21984.6497 -27131.6411 310.7285 -49116.2908 -26946.7834 311.4531 4.1052 36.8654 311567.5522 24.1189 24.4827 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 390.095 141.507 -141.542 141.507 -664.263 164.341 -141.542 164.341 -458.661 GPRESSURE: 45500 451.431 34.4857 -98.7893 34.6403 -592.367 95.4492 -271.022 166.445 -492.279 PRESSAVG: 45500 1.66047 46.7073 11.9716 46.7073 -106.189 -17.6923 11.9716 -17.6923 7.49324 GPRESSAVG: 45500 1.1006 46.3882 12.6498 46.4123 -107.332 -18.6648 11.1316 -16.9832 5.97701 TIMING: 45500 CPU: 391.731, 0.00849426/step Wall: 391.731, 0.00849426/step, 0.128594 hours remaining, 3832.394531 MB of memory in use. ENERGY: 45500 1875.4004 10326.0851 6915.0550 80.1995 -67893.3641 -639.5940 0.0000 0.0000 21911.2435 -27424.9745 309.6910 -49336.2180 -27348.4791 311.0113 -244.2764 -211.0718 311205.6287 -32.3452 -33.4180 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 -374.103 50.9516 -19.8182 50.9516 -427.49 254.294 -19.8182 254.294 204.616 GPRESSURE: 46000 -513.332 360.119 194.127 175.126 -223.293 -12.9187 -213.387 337.079 139.948 PRESSAVG: 46000 -66.269 6.92304 -40.2632 6.92304 -113.005 -45.968 -40.2632 -45.968 5.53213 GPRESSAVG: 46000 -67.1441 8.46738 -40.6471 8.03645 -111.972 -46.9103 -39.9792 -45.8032 4.98056 TIMING: 46000 CPU: 396.003, 0.00854416/step Wall: 396.003, 0.00854417/step, 0.128162 hours remaining, 3832.394531 MB of memory in use. ENERGY: 46000 1882.1623 10350.8905 6836.7817 100.2299 -67879.5847 -639.4036 0.0000 0.0000 21884.2470 -27464.6768 309.3095 -49348.9238 -27345.9825 309.5360 -198.9921 -198.8926 310599.6421 -57.9140 -58.0453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 794.644 115.79 -57.6011 115.79 62.3314 -113.802 -57.6011 -113.802 -453.94 GPRESSURE: 46500 623.104 109.274 -165.128 133.983 158.808 -288.484 -2.17865 27.5231 -333.668 PRESSAVG: 46500 -88.5755 13.9895 -45.461 13.9895 -30.8332 16.3868 -45.461 16.3868 -4.6225 GPRESSAVG: 46500 -86.9582 12.6095 -43.8915 12.7831 -31.1388 17.2202 -46.7593 15.9717 -4.52763 TIMING: 46500 CPU: 400.268, 0.00852848/step Wall: 400.268, 0.00852848/step, 0.126743 hours remaining, 3832.394531 MB of memory in use. ENERGY: 46500 1822.6217 10307.7204 6855.0175 86.0595 -67892.0683 -614.1663 0.0000 0.0000 22004.0384 -27430.7772 311.0026 -49434.8155 -27089.1389 308.2105 134.3452 149.4145 310300.5954 -41.3437 -40.8749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 401.983 LDB: ============== END OF LOAD BALANCING =============== 401.983 LDB: =============== DONE WITH MIGRATION ================ 401.984 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 402.326 LDB: Largest compute 128 load 0.064591 is 21.6% of average load 0.299139 LDB: Average compute 0.010269 is 3.4% of average load 0.299139 LDB: TIME 402.329 LOAD: AVG 0.299139 MAX 0.334299 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 402.331 LOAD: AVG 0.299139 MAX 0.334299 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 402.338 LOAD: AVG 0.299139 MAX 0.315362 PROXIES: TOTAL 1129 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 402.34 LDB: =============== DONE WITH MIGRATION ================ 402.342 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 -371.177 -103.334 -6.7989 -103.334 -169.281 93.4594 -6.7989 93.4594 575.135 GPRESSURE: 47000 -336.811 -212.548 -83.428 31.6418 -148.917 3.91609 64.9507 167.604 581.762 PRESSAVG: 47000 -34.7606 -12.5406 -48.8591 -12.5406 -104.588 -29.2753 -48.8591 -29.2753 -7.19271 GPRESSAVG: 47000 -36.0184 -12.0233 -49.6735 -11.3839 -103.056 -28.3953 -49.7727 -31.3235 -6.81629 TIMING: 47000 CPU: 404.523, 0.00851135/step Wall: 404.523, 0.00851135/step, 0.125306 hours remaining, 3832.394531 MB of memory in use. ENERGY: 47000 1864.9289 10439.0666 6831.6730 85.8006 -67994.1175 -577.6758 0.0000 0.0000 22142.6565 -27207.6677 312.9618 -49350.3241 -26917.9050 309.2796 11.5589 32.0111 311375.4116 -48.8471 -48.6304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 -281.733 114.638 -162.922 114.638 27.3436 -189.774 -162.922 -189.774 633.648 GPRESSURE: 47500 -135.437 53.1913 -128.631 -20.2005 -139.125 -156.913 -145.595 -73.8137 622.639 PRESSAVG: 47500 32.2962 23.9314 -37.9384 23.9314 45.045 -17.1256 -37.9384 -17.1256 6.35878 GPRESSAVG: 47500 31.8549 25.8632 -35.411 20.5491 44.9939 -16.6667 -38.8541 -19.6518 7.02978 TIMING: 47500 CPU: 408.754, 0.00846152/step Wall: 408.754, 0.00846152/step, 0.123397 hours remaining, 3832.394531 MB of memory in use. ENERGY: 47500 1861.7887 10257.5104 6890.4428 85.4603 -67768.8430 -708.0131 0.0000 0.0000 21814.5182 -27567.1358 308.3239 -49381.6540 -27533.5901 311.3017 126.4196 116.0257 311637.8492 27.9000 27.9595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 -128.27 -257.045 41.5377 -257.045 -240.703 147.05 41.5377 147.05 -465.073 GPRESSURE: 48000 -292.927 -202.008 78.2558 -238.791 -58.3646 68.533 49.219 255.104 -436.626 PRESSAVG: 48000 -73.8714 17.3093 -34.0614 17.3093 -26.9828 15.7518 -34.0614 15.7518 -2.98561 GPRESSAVG: 48000 -76.4188 14.3096 -33.5163 17.9206 -26.8607 15.2332 -34.0035 15.056 -1.67803 TIMING: 48000 CPU: 412.998, 0.00848731/step Wall: 412.998, 0.00848731/step, 0.122595 hours remaining, 3832.394531 MB of memory in use. ENERGY: 48000 1856.2505 10349.0033 6909.3858 88.5856 -67805.6700 -570.2897 0.0000 0.0000 21626.3295 -27546.4051 305.6641 -49172.7346 -27402.6992 308.9517 -278.0155 -262.6393 311169.2344 -34.6133 -34.9859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 415.542 LDB: ============== END OF LOAD BALANCING =============== 415.542 LDB: =============== DONE WITH MIGRATION ================ 415.543 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 415.881 LDB: Largest compute 128 load 0.065071 is 21.8% of average load 0.299086 LDB: Average compute 0.010275 is 3.4% of average load 0.299086 LDB: TIME 415.884 LOAD: AVG 0.299086 MAX 0.325704 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 415.886 LOAD: AVG 0.299086 MAX 0.325704 PROXIES: TOTAL 1129 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 415.891 LOAD: AVG 0.299086 MAX 0.315509 PROXIES: TOTAL 1129 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 415.893 LDB: =============== DONE WITH MIGRATION ================ 415.895 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 -909.003 50.4635 -273.649 50.4635 -455.294 175.45 -273.649 175.45 -740.938 GPRESSURE: 48500 -701.506 -27.5365 -189.948 41.0923 -576.039 150.537 -121.984 174.786 -694.385 PRESSAVG: 48500 -111.408 72.387 -42.8039 72.387 -88.8616 -42.4974 -42.8039 -42.4974 4.50744 GPRESSAVG: 48500 -111.871 67.3127 -41.9944 74.5775 -88.9699 -42.8931 -43.6725 -42.3944 3.90466 TIMING: 48500 CPU: 417.258, 0.00852126/step Wall: 417.258, 0.00852126/step, 0.121901 hours remaining, 3832.394531 MB of memory in use. ENERGY: 48500 1925.8686 10227.8238 6877.4150 80.0899 -67643.2733 -866.2844 0.0000 0.0000 21928.1257 -27470.2348 309.9296 -49398.3604 -27331.6171 309.1059 -701.7451 -657.3100 311453.8662 -65.2541 -65.6454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES 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 -348.448 258.564 401.982 258.564 -251.87 -458.857 401.982 -458.857 742.216 GPRESSURE: 49000 -254.236 21.8367 348.439 212.947 -139.158 -549.274 316.106 -424.907 556.597 PRESSAVG: 49000 -99.2768 61.1462 -38.9101 61.1462 -25.7075 21.5985 -38.9101 21.5985 9.36747 GPRESSAVG: 49000 -99.6489 60.1544 -39.0164 61.0224 -23.6463 19.8987 -40.9634 22.5305 8.44232 TIMING: 49000 CPU: 421.54, 0.0085634/step Wall: 421.54, 0.0085634/step, 0.121315 hours remaining, 3832.394531 MB of memory in use. ENERGY: 49000 1876.6493 10270.3190 6883.4750 82.7518 -67637.0842 -744.8622 0.0000 0.0000 22029.6043 -27239.1470 311.3639 -49268.7513 -27044.6684 310.0525 47.2993 54.4009 311770.9272 -38.5389 -38.2843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 38.0557 -55.2536 139.372 -55.2536 -33.7503 337.043 139.372 337.043 177.315 GPRESSURE: 49500 33.4735 35.0156 234.395 -62.8059 23.5089 274.862 203.578 218.886 176.366 PRESSAVG: 49500 -171.856 95.8188 -25.1233 95.8188 -33.7894 -36.0088 -25.1233 -36.0088 16.9411 GPRESSAVG: 49500 -173.587 94.1522 -24.7245 96.4017 -34.1924 -35.3136 -26.0787 -36.4034 15.4638 TIMING: 49500 CPU: 425.812, 0.00854334/step Wall: 425.812, 0.00854334/step, 0.119844 hours remaining, 3832.394531 MB of memory in use. ENERGY: 49500 1863.9973 10322.3711 6916.7032 68.1445 -67801.5560 -579.5115 0.0000 0.0000 22082.5526 -27127.2988 312.1123 -49209.8514 -26876.4623 310.0079 60.5403 77.7830 312071.1365 -62.9015 -64.1053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 429.216 LDB: ============== END OF LOAD BALANCING =============== 429.216 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 429.218 LDB: ============= START OF LOAD BALANCING ============== 429.558 LDB: Largest compute 128 load 0.058721 is 19.7% of average load 0.298783 LDB: Average compute 0.010219 is 3.4% of average load 0.298783 LDB: TIME 429.56 LOAD: AVG 0.298783 MAX 0.326955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 429.563 LOAD: AVG 0.298783 MAX 0.326955 PROXIES: TOTAL 1129 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 429.57 LOAD: AVG 0.298783 MAX 0.315202 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 429.572 LDB: =============== DONE WITH MIGRATION ================ 429.575 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 30.8761 276.781 -83.7389 276.781 729.195 -296.153 -83.7389 -296.153 354.53 GPRESSURE: 50000 -12.2475 218.104 -207.533 383.196 676.006 -261.269 -164.02 -199.603 442.664 PRESSAVG: 50000 -56.539 66.192 -34.2098 66.192 46.9248 12.298 -34.2098 12.298 -2.21031 GPRESSAVG: 50000 -57.675 66.1353 -33.2824 65.933 47.8721 10.6736 -35.2448 11.2603 -2.34189 TIMING: 50000 CPU: 430.076, 0.00852766/step Wall: 430.076, 0.00852766/step, 0.11844 hours remaining, 3832.394531 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 1901.0494 10382.9877 6890.1630 80.2422 -67807.6435 -423.1953 0.0000 0.0000 21791.9413 -27184.4552 308.0048 -48976.3965 -27094.0529 311.2261 371.5336 368.8073 311437.2644 -3.9415 -4.0482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 -24.4276 141.131 -225.89 141.131 -189.124 -187.77 -225.89 -187.77 458.026 GPRESSURE: 50500 -41.7511 61.9042 -217.966 56.3658 -17.9548 -94.5249 -162.444 -245.818 368.961 PRESSAVG: 50500 -47.3573 62.0526 -57.6552 62.0526 -1.18802 -23.3194 -57.6552 -23.3194 -3.09316 GPRESSAVG: 50500 -47.7774 60.389 -59.6278 60.2508 -0.870526 -24.6757 -57.6658 -24.9328 -1.45304 TIMING: 50500 CPU: 434.309, 0.00846583/step Wall: 434.309, 0.00846583/step, 0.116405 hours remaining, 3832.394531 MB of memory in use. ENERGY: 50500 1859.1427 10354.3607 6881.5046 93.9580 -67487.6053 -759.3149 0.0000 0.0000 21874.7048 -27183.2493 309.1746 -49057.9541 -26973.8404 310.7165 81.4913 103.0852 311202.1768 -17.2128 -16.7003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 -64.3997 475.165 -231.351 475.165 104.779 -413.685 -231.351 -413.685 -230.128 GPRESSURE: 51000 -77.3568 533.487 -126.883 447.984 186.225 -551.098 -237.119 -327.673 -307.913 PRESSAVG: 51000 -175.263 67.1152 -85.6195 67.1152 39.8017 -11.6445 -85.6195 -11.6445 -0.265644 GPRESSAVG: 51000 -175.517 66.9595 -85.4925 68.1337 39.2281 -12.2351 -83.4069 -13.3186 -0.928478 TIMING: 51000 CPU: 438.583, 0.00854923/step Wall: 438.583, 0.00854923/step, 0.116365 hours remaining, 3832.394531 MB of memory in use. ENERGY: 51000 1848.5429 10341.4586 6919.2105 91.5249 -67650.9679 -627.8031 0.0000 0.0000 22122.0888 -26955.9454 312.6711 -49078.0342 -26676.0417 310.2938 -63.2493 -66.3482 312388.4199 -45.2423 -45.7392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 442.824 LDB: ============== END OF LOAD BALANCING =============== 442.824 LDB: =============== DONE WITH MIGRATION ================ 442.825 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 443.169 LDB: Largest compute 128 load 0.069133 is 23.2% of average load 0.297490 LDB: Average compute 0.010237 is 3.4% of average load 0.297490 LDB: TIME 443.172 LOAD: AVG 0.29749 MAX 0.332503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 443.174 LOAD: AVG 0.29749 MAX 0.332503 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 443.182 LOAD: AVG 0.29749 MAX 0.313811 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 443.184 LDB: =============== DONE WITH MIGRATION ================ 443.186 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 -474.592 111.245 -10.1228 111.245 -648.91 166.22 -10.1228 166.22 594.969 GPRESSURE: 51500 -470.313 68.528 140.686 -30.3779 -575.696 308.317 -210.216 124.458 527.52 PRESSAVG: 51500 -51.5208 42.1784 -39.7608 42.1784 11.2808 -57.4499 -39.7608 -57.4499 -7.77351 GPRESSAVG: 51500 -51.3846 43.0967 -41.6339 42.3119 11.4071 -57.6933 -38.9048 -58.5658 -8.50176 TIMING: 51500 CPU: 442.844, 0.0085212/step Wall: 442.844, 0.0085212/step, 0.114799 hours remaining, 3832.394531 MB of memory in use. ENERGY: 51500 1881.1916 10321.5116 6918.0419 93.7610 -67474.3240 -833.5008 0.0000 0.0000 21909.2109 -27184.1078 309.6623 -49093.3187 -27064.2230 311.8022 -176.1777 -172.8298 311875.7784 -16.0045 -16.1597 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 -63.7288 235.198 -45.7334 235.198 516.141 -223.24 -45.7334 -223.24 -160.88 GPRESSURE: 52000 111.017 274.82 19.8371 74.9285 453.161 -329.109 199.401 -36.3707 -161.638 PRESSAVG: 52000 -23.0735 7.40188 12.4556 7.40188 55.713 -19.5577 12.4556 -19.5577 -12.7227 GPRESSAVG: 52000 -20.5767 8.63434 12.3787 5.51442 56.281 -19.6636 12.9219 -20.4204 -15.0208 TIMING: 52000 CPU: 447.098, 0.00850869/step Wall: 447.098, 0.00850869/step, 0.113449 hours remaining, 3832.394531 MB of memory in use. ENERGY: 52000 1812.5352 10321.9080 6918.0507 80.3248 -67769.8802 -608.3092 0.0000 0.0000 21798.9169 -27446.4537 308.1034 -49245.3706 -27242.3044 309.6623 97.1775 134.1800 311721.5540 6.6389 6.8945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -493.946 -105.797 -349.552 -105.797 -388.798 -102.656 -349.552 -102.656 -1313.71 GPRESSURE: 52500 -419.768 -89.141 -389.628 -76.4239 -434.609 -260.185 -350.883 -108.859 -1290.1 PRESSAVG: 52500 58.7226 21.0714 -37.2432 21.0714 -56.0833 -62.5884 -37.2432 -62.5884 26.6919 GPRESSAVG: 52500 60.3715 20.4019 -37.9413 22.5424 -54.6599 -66.0511 -37.3641 -63.2983 24.4515 TIMING: 52500 CPU: 451.399, 0.00860207/step Wall: 451.399, 0.00860207/step, 0.1135 hours remaining, 3832.394531 MB of memory in use. ENERGY: 52500 1906.5735 10302.4458 6882.9468 70.5574 -68034.6827 -648.4911 0.0000 0.0000 21667.5244 -27853.1258 306.2463 -49520.6502 -27820.9825 309.7577 -732.1504 -714.8256 312012.6844 9.7771 10.0544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 456.529 LDB: ============== END OF LOAD BALANCING =============== 456.529 LDB: =============== DONE WITH MIGRATION ================ 456.531 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 456.875 LDB: Largest compute 128 load 0.062164 is 20.8% of average load 0.298690 LDB: Average compute 0.010261 is 3.4% of average load 0.298690 LDB: TIME 456.878 LOAD: AVG 0.29869 MAX 0.336147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 456.88 LOAD: AVG 0.29869 MAX 0.336147 PROXIES: TOTAL 1127 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 456.886 LOAD: AVG 0.29869 MAX 0.314947 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 456.889 LDB: =============== DONE WITH MIGRATION ================ 456.891 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 141.928 -125.49 249.919 -125.49 -247.989 -107.734 249.919 -107.734 535.497 GPRESSURE: 53000 76.9875 -196.769 248.377 -436.935 -88.18 -144.936 324.014 155.351 594.999 PRESSAVG: 53000 -74.5041 35.2007 -69.0235 35.2007 -29.702 20.5212 -69.0235 20.5212 -7.14816 GPRESSAVG: 53000 -74.6338 36.2353 -66.5809 33.4989 -31.3126 19.9704 -70.7958 21.6115 -7.11041 TIMING: 53000 CPU: 455.91, 0.00902266/step Wall: 455.91, 0.00902266/step, 0.117796 hours remaining, 3832.394531 MB of memory in use. ENERGY: 53000 1869.6153 10227.8691 6873.1687 85.3611 -68057.9277 -474.2605 0.0000 0.0000 22340.1878 -27135.9863 315.7537 -49476.1741 -26823.8883 307.7976 143.1451 194.6020 310399.8549 -37.1181 -37.6856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 77.2657 -96.579 -61.0243 -96.579 -96.3828 266.248 -61.0243 266.248 217.784 GPRESSURE: 53500 253.366 -47.0015 -44.9274 -108.543 -182.434 -44.1679 -286.452 315.016 249.483 PRESSAVG: 53500 0.688668 25.8326 -37.2184 25.8326 60.0667 40.4918 -37.2184 40.4918 -6.58881 GPRESSAVG: 53500 -1.14456 26.4767 -40.0262 26.2116 62.2465 38.8215 -39.3754 42.4018 -7.00502 TIMING: 53500 CPU: 460.117, 0.00841327/step Wall: 460.117, 0.00841326/step, 0.108671 hours remaining, 3832.394531 MB of memory in use. ENERGY: 53500 1930.1013 10330.3505 6924.7352 89.9409 -67906.6431 -530.1043 0.0000 0.0000 22011.0895 -27150.5300 311.1022 -49161.6195 -27041.3418 312.5199 66.2224 106.8048 311833.9223 18.0555 18.0323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES 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 -118.443 -43.8045 -257.691 -43.8045 -157.42 85.8242 -257.691 85.8242 -340.415 GPRESSURE: 54000 -92.7307 -102.222 -134.622 60.0171 -139.739 29.8751 -34.692 139.419 -347.029 PRESSAVG: 54000 -53.3933 24.964 8.9323 24.964 57.9167 51.9634 8.9323 51.9634 11.6729 GPRESSAVG: 54000 -52.8283 25.6919 8.29207 24.6754 57.4427 53.2946 9.42119 51.0552 10.5551 TIMING: 54000 CPU: 464.374, 0.00851391/step Wall: 464.374, 0.00851392/step, 0.108789 hours remaining, 3832.394531 MB of memory in use. ENERGY: 54000 1885.0377 10293.2293 6898.8763 83.5765 -67831.8863 -640.3406 0.0000 0.0000 21790.1595 -27521.3478 307.9796 -49311.5073 -27446.1592 310.4484 -205.4258 -193.1659 311793.9346 5.3988 5.0565 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 103.877 -110.173 -54.4838 -110.173 159.591 -312.597 -54.4838 -312.597 -97.6571 GPRESSURE: 54500 134.342 -38.9395 -77.2089 -181.391 101.29 -206.196 -55.4227 -36.6275 -4.60897 PRESSAVG: 54500 -132.974 -1.09291 -38.7336 -1.09291 9.90464 -21.8664 -38.7336 -21.8664 8.83542 GPRESSAVG: 54500 -132.361 -1.47486 -42.2071 -1.14545 8.81227 -19.9827 -40.3581 -18.7681 10.7878 TIMING: 54500 CPU: 468.615, 0.0084816/step Wall: 468.615, 0.0084816/step, 0.107198 hours remaining, 3832.394531 MB of memory in use. ENERGY: 54500 1831.7891 10333.6195 6922.0254 84.0911 -67689.9402 -642.9241 0.0000 0.0000 21889.9621 -27271.3771 309.3902 -49161.3392 -27069.5276 309.4074 55.2705 77.0076 312298.2337 -38.0779 -37.5871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 470.316 LDB: ============== END OF LOAD BALANCING =============== 470.316 LDB: =============== DONE WITH MIGRATION ================ 470.317 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 470.654 LDB: Largest compute 128 load 0.066830 is 22.4% of average load 0.297781 LDB: Average compute 0.010227 is 3.4% of average load 0.297781 LDB: TIME 470.656 LOAD: AVG 0.297781 MAX 0.320348 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 470.659 LOAD: AVG 0.297781 MAX 0.320348 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 470.662 LOAD: AVG 0.297781 MAX 0.314135 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 470.664 LDB: =============== DONE WITH MIGRATION ================ 470.667 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 -67.9512 -146.006 -120.712 -146.006 -144.742 4.47114 -120.712 4.47114 -509.299 GPRESSURE: 55000 -60.5166 -251.283 47.1986 -248.869 -108.306 -68.5962 -302.911 101.929 -463.19 PRESSAVG: 55000 -74.6391 1.03713 -39.3377 1.03713 103.008 -43.1211 -39.3377 -43.1211 -6.89346 GPRESSAVG: 55000 -75.0761 -1.59601 -41.4676 -0.415299 102.628 -43.5654 -37.569 -41.7904 -6.50908 TIMING: 55000 CPU: 472.87, 0.00851023/step Wall: 472.87, 0.00851023/step, 0.106378 hours remaining, 3832.394531 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 1842.6031 10293.0981 6946.8491 96.8406 -67497.4851 -701.7856 0.0000 0.0000 21925.9053 -27093.9745 309.8983 -49019.8798 -26903.2627 310.2796 -240.6640 -210.6708 311831.3099 7.1584 7.0141 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 345.335 -38.8952 -131.718 -38.8952 -432.086 211.143 -131.718 211.143 -540.229 GPRESSURE: 55500 261.008 -76.5732 -89.4502 -83.6836 -265.347 103.449 -171.829 200.284 -551.702 PRESSAVG: 55500 -106.446 31.786 -82.0737 31.786 -22.4289 -47.0962 -82.0737 -47.0962 7.02021 GPRESSAVG: 55500 -102.6 29.4276 -81.4645 32.3014 -24.0649 -45.8643 -81.9666 -45.7551 6.6489 TIMING: 55500 CPU: 477.123, 0.00850663/step Wall: 477.123, 0.00850663/step, 0.105151 hours remaining, 3832.394531 MB of memory in use. ENERGY: 55500 1826.7165 10228.9447 6963.2163 75.9847 -67788.3821 -562.5071 0.0000 0.0000 21894.7030 -27361.3241 309.4572 -49256.0271 -27176.3406 309.2899 -208.9934 -185.3474 312204.7307 -40.6182 -40.0055 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 -249.554 -26.0378 -195.041 -26.0378 681.613 -201.097 -195.041 -201.097 698.084 GPRESSURE: 56000 -140.174 163.519 -96.095 68.0049 500.416 -204.855 -284.281 -222.441 766.713 PRESSAVG: 56000 -111.632 2.11357 -31.6989 2.11357 -40.2391 19.852 -31.6989 19.852 -18.4485 GPRESSAVG: 56000 -112.042 1.62371 -32.2609 1.93538 -40.3778 18.6285 -30.9272 20.1892 -19.115 TIMING: 56000 CPU: 481.4, 0.00855314/step Wall: 481.4, 0.00855314/step, 0.104538 hours remaining, 3832.394531 MB of memory in use. ENERGY: 56000 1854.4330 10270.3427 6861.2698 86.4359 -67976.1718 -559.9915 0.0000 0.0000 21996.5381 -27467.1438 310.8966 -49463.6819 -27351.0027 309.4654 376.7142 375.6517 311585.8596 -56.7731 -57.1783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 483.962 LDB: ============== END OF LOAD BALANCING =============== 483.962 LDB: =============== DONE WITH MIGRATION ================ 483.963 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 484.303 LDB: Largest compute 128 load 0.069547 is 23.3% of average load 0.297997 LDB: Average compute 0.010240 is 3.4% of average load 0.297997 LDB: TIME 484.305 LOAD: AVG 0.297997 MAX 0.327234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 484.308 LOAD: AVG 0.297997 MAX 0.327234 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 484.313 LOAD: AVG 0.297997 MAX 0.314249 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 484.316 LDB: =============== DONE WITH MIGRATION ================ 484.319 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 303.597 286.097 -260.524 286.097 266.958 409.371 -260.524 409.371 791.906 GPRESSURE: 56500 426.607 246.401 -245.799 204.311 258.167 388.545 -465.026 393.439 709.572 PRESSAVG: 56500 -19.1223 57.4141 16.2925 57.4141 27.9303 5.8468 16.2925 5.8468 4.90369 GPRESSAVG: 56500 -18.0109 56.804 16.0508 57.4476 28.036 4.88322 18.1135 5.58341 4.7067 TIMING: 56500 CPU: 485.667, 0.00853446/step Wall: 485.667, 0.00853446/step, 0.103125 hours remaining, 3832.394531 MB of memory in use. ENERGY: 56500 1866.6135 10406.6495 6939.7380 92.3112 -67760.4974 -660.1395 0.0000 0.0000 21952.0750 -27163.2496 310.2681 -49115.3247 -27040.3156 310.0168 454.1535 464.7819 311219.9135 4.5706 4.9106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES 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 -167.381 281.702 -203.476 281.702 428.444 44.4719 -203.476 44.4719 -653.392 GPRESSURE: 57000 -149.493 99.4888 -103.37 300.535 449.757 -19.3946 -247.852 -72.0684 -666.829 PRESSAVG: 57000 -120.528 83.2177 7.03083 83.2177 -70.5826 39.7259 7.03083 39.7259 -1.38052 GPRESSAVG: 57000 -121.714 85.0516 8.05822 83.3036 -69.6581 40.1611 6.64701 40.5145 -1.66617 TIMING: 57000 CPU: 489.959, 0.00858464/step Wall: 489.959, 0.00858465/step, 0.102539 hours remaining, 3832.394531 MB of memory in use. ENERGY: 57000 1883.6474 10278.5165 6867.6784 78.2479 -67599.6623 -616.0935 0.0000 0.0000 21900.8505 -27206.8152 309.5441 -49107.6656 -27072.7496 310.0206 -130.7767 -122.1884 312100.7750 -64.1638 -64.3461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 183.173 -325.776 92.92 -325.776 -196.668 -178.405 92.92 -178.405 531.774 GPRESSURE: 57500 297.658 -267.908 332.765 -339.551 -244.813 -88.8427 -93.4399 -147.851 484.81 PRESSAVG: 57500 15.2317 60.1377 22.4965 60.1377 54.8483 76.9894 22.4965 76.9894 -11.1619 GPRESSAVG: 57500 14.8549 61.8031 23.1393 59.0402 54.7722 78.0862 24.9562 76.5021 -10.1574 TIMING: 57500 CPU: 494.216, 0.0085133/step Wall: 494.216, 0.0085133/step, 0.100504 hours remaining, 3832.394531 MB of memory in use. ENERGY: 57500 1820.9583 10511.0716 6897.6059 81.9633 -67704.7490 -609.5244 0.0000 0.0000 21742.9076 -27259.7667 307.3118 -49002.6743 -27151.9022 310.8304 172.7596 179.2183 311962.7628 19.6393 19.8233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 497.616 LDB: ============== END OF LOAD BALANCING =============== 497.616 LDB: =============== DONE WITH MIGRATION ================ 497.617 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 497.956 LDB: Largest compute 128 load 0.073082 is 24.7% of average load 0.296422 LDB: Average compute 0.010200 is 3.4% of average load 0.296422 LDB: TIME 497.959 LOAD: AVG 0.296422 MAX 0.332774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.39 MB LDB: TIME 497.961 LOAD: AVG 0.296422 MAX 0.332774 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3832.39 MB LDB: TIME 497.968 LOAD: AVG 0.296422 MAX 0.31269 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3832.39 MB LDB: ============== END OF LOAD BALANCING =============== 497.971 LDB: =============== DONE WITH MIGRATION ================ 497.973 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 597.891 44.4983 -27.5023 44.4983 205.88 56.6001 -27.5023 56.6001 707.143 GPRESSURE: 58000 578.577 221.203 12.4511 170.926 291.235 136.935 -4.67287 161.538 771.598 PRESSAVG: 58000 -7.9256 84.3899 8.88005 84.3899 21.7761 51.122 8.88005 51.122 15.1962 GPRESSAVG: 58000 -7.86973 81.5068 9.40388 85.5951 20.8831 49.8568 10.0946 49.4489 14.9967 TIMING: 58000 CPU: 498.482, 0.00853179/step Wall: 498.482, 0.00853179/step, 0.0995376 hours remaining, 3838.394531 MB of memory in use. ENERGY: 58000 1791.5892 10342.8006 6911.5461 91.0344 -67751.8811 -586.6478 0.0000 0.0000 22023.2263 -27178.3323 311.2738 -49201.5586 -26948.5183 310.4924 503.6378 547.1365 311721.8713 9.6822 9.3367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -163.261 -69.0967 7.8564 -69.0967 -95.9271 -5.78985 7.8564 -5.78985 -565.591 GPRESSURE: 58500 -330.03 -227.861 31.7544 -163.936 306.979 10.5259 57.757 154.507 -734.204 PRESSAVG: 58500 -51.6683 74.8424 20.3267 74.8424 -3.81993 22.9594 20.3267 22.9594 -0.513373 GPRESSAVG: 58500 -50.5757 73.8175 21.6308 76.0413 -2.50243 23.109 19.6136 19.2713 -2.41732 TIMING: 58500 CPU: 502.732, 0.00849931/step Wall: 502.732, 0.00849931/step, 0.0979782 hours remaining, 3838.394531 MB of memory in use. ENERGY: 58500 1915.9351 10292.4719 6901.2528 82.1101 -67803.9153 -671.3624 0.0000 0.0000 22077.1338 -27206.3740 312.0357 -49283.5078 -27013.4543 311.2140 -274.9263 -252.4182 311539.8904 -18.6672 -18.4985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES 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 725.969 272.811 221.367 272.811 -53.9188 290.94 221.367 290.94 33.4359 GPRESSURE: 59000 613.01 339.718 144.265 272.898 37.6347 244.243 195.064 328.097 105.876 PRESSAVG: 59000 -17.4285 52.1677 -5.64364 52.1677 -57.1888 -22.9343 -5.64364 -22.9343 5.53407 GPRESSAVG: 59000 -17.2585 52.5186 -6.11234 51.7515 -57.0388 -21.0984 -6.82243 -23.9692 5.91069 TIMING: 59000 CPU: 506.99, 0.00851738/step Wall: 506.99, 0.00851738/step, 0.0970035 hours remaining, 3838.394531 MB of memory in use. ENERGY: 59000 1837.5211 10361.5992 6873.7032 76.3355 -68049.0534 -386.8808 0.0000 0.0000 22099.1587 -27187.6166 312.3470 -49286.7752 -26951.8119 310.7307 235.1619 252.1737 311524.5818 -23.0277 -22.7955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 511.244 LDB: ============== END OF LOAD BALANCING =============== 511.244 LDB: =============== DONE WITH MIGRATION ================ 511.245 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 511.583 LDB: Largest compute 128 load 0.066656 is 22.3% of average load 0.298845 LDB: Average compute 0.010250 is 3.4% of average load 0.298845 LDB: TIME 511.585 LOAD: AVG 0.298845 MAX 0.330919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 511.588 LOAD: AVG 0.298845 MAX 0.330919 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 511.593 LOAD: AVG 0.298845 MAX 0.315308 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 511.595 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 511.598 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 -20.7642 64.5164 -220.936 64.5164 -531.11 207.181 -220.936 207.181 -550.711 GPRESSURE: 59500 -34.6608 -147.243 -259.483 127.655 -244.641 256.323 -217.344 90.7957 -679.438 PRESSAVG: 59500 14.2518 78.5557 23.8732 78.5557 112.862 14.6021 23.8732 14.6021 3.22805 GPRESSAVG: 59500 14.8967 76.3994 22.1849 80.5634 113.651 16.2326 25.1109 14.9175 2.70207 TIMING: 59500 CPU: 511.262, 0.00854237/step Wall: 511.262, 0.00854237/step, 0.0961017 hours remaining, 3838.394531 MB of memory in use. ENERGY: 59500 1862.4016 10200.8336 6934.9064 79.7623 -67744.3987 -794.6472 0.0000 0.0000 21885.3589 -27575.7832 309.3252 -49461.1420 -27523.3808 310.2862 -367.5286 -319.5797 310638.6285 43.4472 43.7500 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 320.642 87.068 -100.05 87.068 285.691 147.23 -100.05 147.23 44.4809 GPRESSURE: 60000 248.442 0.319089 -69.1838 127.738 311.795 22.0106 -159.412 32.27 164.329 PRESSAVG: 60000 -56.1811 62.3257 -35.8514 62.3257 86.0914 63.9853 -35.8514 63.9853 -20.7853 GPRESSAVG: 60000 -54.4662 62.8195 -36.4907 62.6848 85.51 65.2968 -35.0999 64.2322 -21.4776 TIMING: 60000 CPU: 515.503, 0.00848271/step Wall: 515.503, 0.00848271/step, 0.0942524 hours remaining, 3838.394531 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 1830.2880 10219.7359 6886.1520 77.3864 -68017.5040 -516.1271 0.0000 0.0000 21840.1611 -27679.9077 308.6864 -49520.0688 -27519.8465 308.5171 216.9379 241.5218 311295.4060 3.0417 3.1887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 427.018 -0.553965 -38.2465 -0.553965 540.207 230.829 -38.2465 230.829 -156.15 GPRESSURE: 60500 490.558 9.53516 2.83434 -92.0084 441.451 199.501 -70.1058 16.4297 -183.917 PRESSAVG: 60500 -14.1353 6.56926 28.7632 6.56926 69.114 33.5746 28.7632 33.5746 4.85129 GPRESSAVG: 60500 -15.0492 5.33146 29.0981 6.10431 66.7978 35.8006 28.5976 34.3457 4.8793 TIMING: 60500 CPU: 519.717, 0.00842843/step Wall: 519.717, 0.00842844/step, 0.0924787 hours remaining, 3838.394531 MB of memory in use. ENERGY: 60500 1836.0319 10343.3137 6934.3347 79.0673 -67878.2145 -549.6650 0.0000 0.0000 22033.8764 -27201.2554 311.4243 -49235.1318 -27003.7666 308.7510 270.3583 249.3643 309584.4898 19.9433 18.8760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 524.79 LDB: ============== END OF LOAD BALANCING =============== 524.79 LDB: =============== DONE WITH MIGRATION ================ 524.791 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 525.131 LDB: Largest compute 128 load 0.070245 is 23.4% of average load 0.299924 LDB: Average compute 0.010257 is 3.4% of average load 0.299924 LDB: TIME 525.133 LOAD: AVG 0.299924 MAX 0.328774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 525.136 LOAD: AVG 0.299924 MAX 0.328774 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.39 MB LDB: TIME 525.142 LOAD: AVG 0.299924 MAX 0.316422 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 525.144 LDB: =============== DONE WITH MIGRATION ================ 525.146 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 100.339 -157.275 181.88 -157.275 -119.792 87.7015 181.88 87.7015 -668.073 GPRESSURE: 61000 198.283 -298.22 175.293 -97.7592 -44.8346 196.252 234.651 -65.895 -753.594 PRESSAVG: 61000 93.1795 -38.0187 24.6335 -38.0187 46.7612 40.4733 24.6335 40.4733 6.51628 GPRESSAVG: 61000 94.1782 -40.52 23.3482 -38.5556 49.0127 41.4991 24.0546 41.4725 6.54161 TIMING: 61000 CPU: 523.97, 0.00850622/step Wall: 523.97, 0.00850622/step, 0.0921508 hours remaining, 3838.394531 MB of memory in use. ENERGY: 61000 1841.3178 10323.8457 6904.4843 73.5247 -67563.4852 -804.5062 0.0000 0.0000 21876.8705 -27347.9483 309.2052 -49224.8188 -27182.2142 311.1669 -229.1754 -200.0486 311547.3252 48.8190 49.9108 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 344.624 41.0149 -219.116 41.0149 -112.795 60.0016 -219.116 60.0016 103.585 GPRESSURE: 61500 416.485 109.749 -208.188 -76.1776 -132.856 135.485 -296.626 4.20094 142.074 PRESSAVG: 61500 -6.27169 61.8939 36.4635 61.8939 20.3162 105.349 36.4635 105.349 3.11635 GPRESSAVG: 61500 -9.66676 62.6205 38.4177 61.9474 21.4614 106.338 37.5166 106.995 4.29231 TIMING: 61500 CPU: 528.234, 0.00852771/step Wall: 528.234, 0.00852771/step, 0.0911991 hours remaining, 3838.394531 MB of memory in use. ENERGY: 61500 1855.2527 10370.5627 6864.3399 81.2963 -67736.1070 -647.8904 0.0000 0.0000 21851.8238 -27360.7222 308.8512 -49212.5459 -27342.3870 311.0060 111.8047 141.9010 311491.7369 5.7203 5.3623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 26.6276 256.956 -63.7289 256.956 -1.05521 -326.193 -63.7289 -326.193 -677.859 GPRESSURE: 62000 -222.829 382.734 -123.611 308.991 339.335 -178.71 -233.674 -424.564 -705.139 PRESSAVG: 62000 38.9817 54.5205 9.30935 54.5205 84.126 22.5779 9.30935 22.5779 6.42078 GPRESSAVG: 62000 39.8868 54.9037 9.03231 54.3454 81.7645 22.5112 7.78343 21.4911 7.52987 TIMING: 62000 CPU: 532.511, 0.00855448/step Wall: 532.511, 0.00855448/step, 0.0902972 hours remaining, 3838.394531 MB of memory in use. ENERGY: 62000 1878.8138 10323.8592 6982.8371 83.7532 -67911.5334 -698.8838 0.0000 0.0000 21966.0799 -27375.0740 310.4661 -49341.1539 -27155.8730 309.9845 -217.4290 -196.2108 309321.1601 43.1762 43.0604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 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 62500 TO 310 KELVIN. PRESSURE: 62500 823.716 97.6919 327.691 97.6919 225.384 -168.141 327.691 -168.141 -221.383 GPRESSURE: 62500 663.473 57.6406 346.344 61.8856 238.723 35.2478 462.191 -15.2485 -58.8744 PRESSAVG: 62500 80.9714 54.8895 -24.124 54.8895 27.8821 17.0903 -24.124 17.0903 0.863788 GPRESSAVG: 62500 80.0375 56.6617 -23.244 53.3117 28.7571 15.5585 -23.3103 17.4147 1.86583 TIMING: 62500 CPU: 536.78, 0.00853659/step Wall: 536.78, 0.00853659/step, 0.0889229 hours remaining, 3838.394531 MB of memory in use. ENERGY: 62500 1815.4352 10367.0641 6902.3529 82.6582 -67913.3060 -509.6050 0.0000 0.0000 21905.1496 -27350.2510 309.6049 -49255.4005 -27196.9209 309.8799 275.9055 281.1072 310237.2644 36.5724 36.8868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 538.49 LDB: ============== END OF LOAD BALANCING =============== 538.49 LDB: =============== DONE WITH MIGRATION ================ 538.491 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 538.834 LDB: Largest compute 128 load 0.063189 is 21.1% of average load 0.299297 LDB: Average compute 0.010263 is 3.4% of average load 0.299297 LDB: TIME 538.837 LOAD: AVG 0.299297 MAX 0.329724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 538.839 LOAD: AVG 0.299297 MAX 0.329724 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 538.844 LOAD: AVG 0.299297 MAX 0.315753 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 538.847 LDB: =============== DONE WITH MIGRATION ================ 538.848 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 41.9437 14.7995 47.6262 14.7995 113.282 -156.213 47.6262 -156.213 438.194 GPRESSURE: 63000 -20.3566 72.4664 -60.3408 -155.22 222.121 -175.207 207.744 -260.785 543.8 PRESSAVG: 63000 58.6507 48.6782 40.9688 48.6782 -14.452 25.1381 40.9688 25.1381 10.3946 GPRESSAVG: 63000 59.7868 49.2358 41.1653 47.2939 -13.7137 22.6517 41.9277 24.5942 9.84012 TIMING: 63000 CPU: 541.062, 0.0085657/step Wall: 541.062, 0.0085657/step, 0.0880364 hours remaining, 3838.394531 MB of memory in use. ENERGY: 63000 1842.7349 10374.5473 6872.2777 77.2374 -67753.3302 -630.3574 0.0000 0.0000 21821.0186 -27395.8718 308.4158 -49216.8903 -27235.2527 309.2967 197.8065 248.5215 310581.0921 18.1978 18.6378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 481.451 193.632 164.153 193.632 97.822 -108.819 164.153 -108.819 -738.453 GPRESSURE: 63500 434.851 236.208 147.191 140.849 30.9879 -98.129 91.9877 -67.0555 -592.233 PRESSAVG: 63500 35.4561 30.9725 36.2827 30.9725 47.6304 -26.2652 36.2827 -26.2652 1.48019 GPRESSAVG: 63500 35.3394 33.1114 34.4215 28.5542 47.9896 -26.6807 37.5788 -22.7934 0.754679 TIMING: 63500 CPU: 545.312, 0.00849834/step Wall: 545.312, 0.00849834/step, 0.0861637 hours remaining, 3838.394531 MB of memory in use. ENERGY: 63500 1907.6448 10302.4739 6897.3708 69.2057 -67630.0194 -801.8154 0.0000 0.0000 21867.1265 -27388.0130 309.0675 -49255.1396 -27223.6052 309.8121 -53.0600 -42.1313 311277.4429 28.1889 28.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 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 64000 TO 310 KELVIN. PRESSURE: 64000 -188.913 -93.4488 92.582 -93.4488 -38.5296 75.0409 92.582 75.0409 308.379 GPRESSURE: 64000 -109.88 90.1932 135.036 -15.1622 93.009 8.38117 17.5448 141.765 201.064 PRESSAVG: 64000 -63.6333 10.6647 91.2499 10.6647 29.2863 -26.7876 91.2499 -26.7876 4.40436 GPRESSAVG: 64000 -66.2797 10.1455 90.9661 10.6006 28.5181 -26.8278 91.1614 -25.0774 4.55399 TIMING: 64000 CPU: 549.555, 0.00848768/step Wall: 549.555, 0.00848768/step, 0.0848768 hours remaining, 3838.394531 MB of memory in use. ENERGY: 64000 1885.7511 10385.9810 6882.6141 84.3852 -67695.6974 -696.0316 0.0000 0.0000 21849.4541 -27303.5436 308.8177 -49152.9977 -27104.2665 309.8400 26.9787 61.3977 311492.7500 -9.9809 -11.0692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 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 LDB: ============= START OF LOAD BALANCING ============== 552.12 LDB: ============== END OF LOAD BALANCING =============== 552.12 LDB: =============== DONE WITH MIGRATION ================ 552.121 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 552.458 LDB: Largest compute 128 load 0.061957 is 20.7% of average load 0.299561 LDB: Average compute 0.010273 is 3.4% of average load 0.299561 LDB: TIME 552.461 LOAD: AVG 0.299561 MAX 0.324407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 552.463 LOAD: AVG 0.299561 MAX 0.324407 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 552.468 LOAD: AVG 0.299561 MAX 0.316036 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 552.47 LDB: =============== DONE WITH MIGRATION ================ 552.472 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -391.055 13.019 -713.354 13.019 -451.212 -213.252 -713.354 -213.252 -795.213 GPRESSURE: 64500 -261.611 -91.702 -664.739 21.6361 -463.343 -265.849 -555.989 -254.886 -812.227 PRESSAVG: 64500 -38.4335 -25.0167 44.5979 -25.0167 -101.376 -49.2972 44.5979 -49.2972 2.4784 GPRESSAVG: 64500 -37.6861 -25.7912 44.6742 -22.3136 -98.5469 -47.3302 44.3868 -48.2929 0.386649 TIMING: 64500 CPU: 553.807, 0.00850378/step Wall: 553.807, 0.00850379/step, 0.0838568 hours remaining, 3838.394531 MB of memory in use. ENERGY: 64500 1883.1387 10345.7327 6922.3910 95.7430 -67606.6330 -850.5958 0.0000 0.0000 21917.2255 -27292.9979 309.7756 -49210.2234 -27161.6706 310.2190 -545.8265 -512.3936 311614.0995 -45.7771 -45.2821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 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 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 -747.03 -98.8774 -163.03 -98.8774 -919.618 147.296 -163.03 147.296 -399.427 GPRESSURE: 65000 -534.728 -57.1319 -207.685 17.8471 -926.705 81.9904 -6.20423 91.2053 -567.042 PRESSAVG: 65000 -14.907 17.1583 11.9904 17.1583 -21.9224 -42.8935 11.9904 -42.8935 8.1486 GPRESSAVG: 65000 -15.6401 15.3564 12.573 19.2086 -22.1019 -41.7237 11.3309 -40.8723 8.14495 TIMING: 65000 CPU: 558.099, 0.00858379/step Wall: 558.099, 0.00858379/step, 0.0834535 hours remaining, 3838.394531 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 1870.9984 10256.6233 6896.8274 81.5306 -67706.3554 -650.2707 0.0000 0.0000 21950.8495 -27299.7970 310.2508 -49250.6465 -27110.6290 310.4143 -688.6918 -676.1584 311806.9816 -9.5603 -9.8657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 37.1337 192.733 250.878 192.733 -188.023 200.714 250.878 200.714 -434.869 GPRESSURE: 65500 76.5416 30.0341 358.529 414.9 -176.158 215.58 399.317 190.022 -487.841 PRESSAVG: 65500 103.022 10.1007 85.4902 10.1007 50.812 -12.393 85.4902 -12.393 0.163558 GPRESSAVG: 65500 101.769 9.14619 84.7308 9.89406 50.9451 -13.5516 83.6352 -11.3867 0.720995 TIMING: 65500 CPU: 562.348, 0.0084967/step Wall: 562.348, 0.0084967/step, 0.0814267 hours remaining, 3838.394531 MB of memory in use. ENERGY: 65500 1869.3763 10415.6082 6924.3307 70.8565 -67825.4155 -588.9030 0.0000 0.0000 21765.6973 -27368.4495 307.6339 -49134.1468 -27291.2891 311.1060 -195.2526 -195.8192 311069.0806 51.3324 51.1451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 565.743 LDB: ============== END OF LOAD BALANCING =============== 565.743 LDB: =============== DONE WITH MIGRATION ================ 565.744 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 566.083 LDB: Largest compute 128 load 0.067133 is 22.5% of average load 0.297828 LDB: Average compute 0.010247 is 3.4% of average load 0.297828 LDB: TIME 566.087 LOAD: AVG 0.297828 MAX 0.327335 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 566.089 LOAD: AVG 0.297828 MAX 0.327335 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 566.092 LOAD: AVG 0.297828 MAX 0.314192 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 566.095 LDB: =============== DONE WITH MIGRATION ================ 566.097 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 -186.335 -74.1134 319.394 -74.1134 444.784 189.087 319.394 189.087 1453.29 GPRESSURE: 66000 -92.2502 -134.729 449.055 -91.1702 426.35 99.7446 160.325 393.897 1433.92 PRESSAVG: 66000 140.167 27.97 -1.9179 27.97 75.2551 -3.82214 -1.9179 -3.82214 13.4639 GPRESSAVG: 66000 139.946 23.9772 -3.12715 26.1465 74.3139 -3.62473 0.35065 -6.23447 13.917 TIMING: 66000 CPU: 566.608, 0.00851987/step Wall: 566.608, 0.00851987/step, 0.0804654 hours remaining, 3838.394531 MB of memory in use. ENERGY: 66000 1784.3736 10360.1952 6928.5068 74.1413 -67828.0153 -531.4844 0.0000 0.0000 21993.3159 -27218.9670 310.8510 -49212.2829 -27039.2919 310.5220 570.5797 589.3401 311239.4136 76.2954 76.0588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -451.033 248.275 235.673 248.275 -20.6729 -119.285 235.673 -119.285 -1421.78 GPRESSURE: 66500 -332.016 213.089 302.156 214.062 -147.237 -244.999 186.117 -129.367 -1336.75 PRESSAVG: 66500 8.7493 42.5683 6.95812 42.5683 -26.3456 -21.7864 6.95812 -21.7864 2.4069 GPRESSAVG: 66500 9.19497 40.4097 6.44281 45.0709 -29.4532 -20.5957 8.35472 -22.9776 3.2017 TIMING: 66500 CPU: 570.857, 0.00849852/step Wall: 570.857, 0.00849852/step, 0.0790835 hours remaining, 3838.394531 MB of memory in use. ENERGY: 66500 1935.3419 10348.1465 6933.4634 83.1302 -67770.7183 -817.4047 0.0000 0.0000 21948.9573 -27339.0838 310.2241 -49288.0411 -27090.1180 309.8439 -631.1615 -605.3354 312208.8372 -5.0631 -5.6855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 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 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 169.668 -31.5454 154.69 -31.5454 232.285 270.488 154.69 270.488 -667.045 GPRESSURE: 67000 199.807 73.5512 88.7281 -82.7584 286.445 231.299 236.238 118.523 -658.587 PRESSAVG: 67000 -93.7428 -37.5994 5.40378 -37.5994 13.87 15.9215 5.40378 15.9215 4.01603 GPRESSAVG: 67000 -91.9594 -38.2734 3.84316 -41.2221 12.5531 16.6167 4.39099 16.4667 4.42849 TIMING: 67000 CPU: 575.118, 0.00852253/step Wall: 575.118, 0.00852253/step, 0.0781232 hours remaining, 3838.394531 MB of memory in use. ENERGY: 67000 1821.2642 10251.2379 6895.4827 79.6577 -68130.1578 -436.4525 0.0000 0.0000 21894.9538 -27624.0140 309.4608 -49518.9679 -27454.1765 308.5514 -88.3642 -57.4449 311621.2800 -25.2856 -24.9926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 579.358 LDB: ============== END OF LOAD BALANCING =============== 579.358 LDB: =============== DONE WITH MIGRATION ================ 579.359 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 579.697 LDB: Largest compute 128 load 0.067158 is 22.5% of average load 0.298925 LDB: Average compute 0.010279 is 3.4% of average load 0.298925 LDB: TIME 579.7 LOAD: AVG 0.298925 MAX 0.321959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 579.702 LOAD: AVG 0.298925 MAX 0.321959 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 579.705 LOAD: AVG 0.298925 MAX 0.315325 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 579.708 LDB: =============== DONE WITH MIGRATION ================ 579.711 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 -564.197 -269.335 86.2389 -269.335 -920.143 181.207 86.2389 181.207 -927.042 GPRESSURE: 67500 -478.478 -163.919 -79.7263 -279.05 -786.604 272.517 116.9 96.4558 -1038.73 PRESSAVG: 67500 -38.7043 -24.5139 52.6348 -24.5139 -32.8321 47.4535 52.6348 47.4535 -4.28383 GPRESSAVG: 67500 -38.1889 -23.9082 52.0377 -25.5544 -31.6146 48.8214 53.2083 48.0694 -3.48884 TIMING: 67500 CPU: 579.363, 0.00848901/step Wall: 579.363, 0.00848901/step, 0.0766369 hours remaining, 3838.394531 MB of memory in use. ENERGY: 67500 1853.1398 10331.2444 6954.0861 82.6019 -67757.8559 -863.5873 0.0000 0.0000 21959.2390 -27441.1319 310.3694 -49400.3710 -27238.5011 309.2543 -803.7938 -767.9359 310839.9974 -25.2734 -24.4308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 52.8275 -267.328 21.493 -267.328 -215.478 130.087 21.493 130.087 86.8342 GPRESSURE: 68000 177.452 -390.855 -27.7063 -387.503 -289.386 -55.77 4.91817 -16.4432 139.536 PRESSAVG: 68000 -21.8358 -60.2407 22.4029 -60.2407 17.2569 -1.81083 22.4029 -1.81083 -4.57588 GPRESSAVG: 68000 -22.6187 -60.4884 22.0989 -59.3274 16.6208 -2.58161 21.8286 -2.18962 -1.04711 TIMING: 68000 CPU: 583.614, 0.00850385/step Wall: 583.614, 0.00850385/step, 0.0755898 hours remaining, 3838.394531 MB of memory in use. ENERGY: 68000 1866.7486 10347.6553 6882.2223 79.9894 -67844.7963 -575.7214 0.0000 0.0000 21835.5158 -27408.3862 308.6207 -49243.9021 -27195.1144 310.2329 -25.2720 9.2005 311996.4400 -3.0516 -2.3483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 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 68500 TO 310 KELVIN. PRESSURE: 68500 227.114 -0.966512 -244.759 -0.966512 294.797 150.159 -244.759 150.159 164.832 GPRESSURE: 68500 80.468 89.4362 -236.445 72.3418 463.936 199.92 -64.0016 -132.852 126.061 PRESSAVG: 68500 -35.2249 -22.4485 -2.17614 -22.4485 36.8287 -13.3933 -2.17614 -13.3933 1.33577 GPRESSAVG: 68500 -35.2218 -21.0709 -2.65349 -23.1781 37.7259 -13.7051 -1.82895 -13.9818 -0.723708 TIMING: 68500 CPU: 587.856, 0.00848355/step Wall: 587.856, 0.00848355/step, 0.0742311 hours remaining, 3838.394531 MB of memory in use. ENERGY: 68500 1867.1224 10398.5875 6868.0599 76.6168 -68034.2789 -485.0642 0.0000 0.0000 21989.8005 -27319.1560 310.8013 -49308.9565 -27078.8245 309.9096 228.9147 223.4882 310864.9704 0.9798 0.5935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 592.952 LDB: ============== END OF LOAD BALANCING =============== 592.952 LDB: =============== DONE WITH MIGRATION ================ 592.953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 593.296 LDB: Largest compute 128 load 0.065893 is 22.1% of average load 0.298283 LDB: Average compute 0.010244 is 3.4% of average load 0.298283 LDB: TIME 593.299 LOAD: AVG 0.298283 MAX 0.332493 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 593.301 LOAD: AVG 0.298283 MAX 0.332493 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 593.306 LOAD: AVG 0.298283 MAX 0.314704 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 593.308 LDB: =============== DONE WITH MIGRATION ================ 593.31 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 -542.249 -148.101 140.78 -148.101 619.183 54.2097 140.78 54.2097 -820.865 GPRESSURE: 69000 -357.845 -248.139 72.1421 84.8551 352.392 293.324 146.683 -72.7853 -654.505 PRESSAVG: 69000 -35.5672 -45.6758 72.4912 -45.6758 -62.8549 23.9502 72.4912 23.9502 19.3507 GPRESSAVG: 69000 -33.8897 -48.1857 72.1669 -45.3176 -63.1353 22.9471 72.441 24.0568 19.63 TIMING: 69000 CPU: 592.134, 0.0085556/step Wall: 592.134, 0.0085556/step, 0.0736733 hours remaining, 3838.394531 MB of memory in use. ENERGY: 69000 1871.7327 10292.7113 6883.0866 86.3760 -67566.6913 -810.8885 0.0000 0.0000 22105.0316 -27138.6416 312.4300 -49243.6732 -26871.4117 309.7890 -247.9772 -219.9860 311832.1928 -26.3571 -25.7983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 161.916 -76.1328 186.827 -76.1328 -330.935 418.923 186.827 418.923 94.8978 GPRESSURE: 69500 250.533 -79.8497 285.494 -24.1759 -245.387 471.684 158.918 422.509 -87.0172 PRESSAVG: 69500 -17.488 -23.5058 85.4486 -23.5058 -82.5956 -49.2845 85.4486 -49.2845 -15.4821 GPRESSAVG: 69500 -15.6213 -25.4986 86.5869 -22.666 -82.9714 -50.2168 86.3585 -50.8077 -14.156 TIMING: 69500 CPU: 596.364, 0.00846032/step Wall: 596.364, 0.00846032/step, 0.0716777 hours remaining, 3838.394531 MB of memory in use. ENERGY: 69500 1910.1490 10373.6133 6869.3552 80.2778 -68034.5403 -423.6783 0.0000 0.0000 21786.6106 -27438.2127 307.9295 -49224.8233 -27361.2022 311.4039 -24.7068 -27.2902 311852.1676 -38.5219 -37.5829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 565.764 -354.989 85.0357 -354.989 249.662 -147.432 85.0357 -147.432 -135.324 GPRESSURE: 70000 521.374 -452.017 199.143 -101.033 376.361 -234.538 179.096 -187.116 -145.575 PRESSAVG: 70000 76.2365 -31.2064 27.135 -31.2064 -48.1591 -79.9741 27.135 -79.9741 6.82327 GPRESSAVG: 70000 75.6955 -32.6084 28.4115 -29.7883 -49.3081 -80.3522 27.1635 -78.9896 6.6949 TIMING: 70000 CPU: 600.659, 0.00858928/step Wall: 600.659, 0.00858928/step, 0.0715774 hours remaining, 3838.394531 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 1903.4034 10384.8411 6857.0898 79.3786 -68075.3816 -542.0938 0.0000 0.0000 22040.5237 -27352.2388 311.5183 -49392.7625 -27125.9122 310.0189 226.7009 250.7198 311042.7362 11.6336 11.0274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 303.009 -82.6024 491.188 -82.6024 -428.33 307.097 491.188 307.097 -195.321 GPRESSURE: 70500 443.312 -129.056 350.588 168.802 -393.57 283.12 413.355 193.61 -362.26 PRESSAVG: 70500 155.887 -83.0651 -36.8899 -83.0651 38.6404 -60.1673 -36.8899 -60.1673 -8.02711 GPRESSAVG: 70500 155.437 -83.8328 -38.9396 -82.6094 37.2646 -59.2989 -36.0171 -59.307 -7.25196 TIMING: 70500 CPU: 604.917, 0.00851683/step Wall: 604.917, 0.00851683/step, 0.0697907 hours remaining, 3838.394531 MB of memory in use. ENERGY: 70500 1876.2063 10373.2570 6848.3108 90.9771 -68035.5794 -600.0836 0.0000 0.0000 21908.0892 -27538.8226 309.6464 -49446.9119 -27414.3116 309.6130 -106.8806 -104.1726 310304.5206 62.1667 61.8167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 606.627 LDB: ============== END OF LOAD BALANCING =============== 606.627 LDB: =============== DONE WITH MIGRATION ================ 606.628 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 606.969 LDB: Largest compute 128 load 0.066540 is 22.2% of average load 0.300005 LDB: Average compute 0.010296 is 3.4% of average load 0.300005 LDB: TIME 606.972 LOAD: AVG 0.300005 MAX 0.328715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 606.974 LOAD: AVG 0.300005 MAX 0.328715 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 606.977 LOAD: AVG 0.300005 MAX 0.316452 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 606.98 LDB: =============== DONE WITH MIGRATION ================ 606.982 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 290.722 -410.145 530.356 -410.145 -809.133 -471.463 530.356 -471.463 385 GPRESSURE: 71000 338.43 -340.222 421.912 -287.778 -782.744 -388.476 584.299 -587.383 293 PRESSAVG: 71000 -41.4331 7.19805 -40.1569 7.19805 -5.77515 -16.7093 -40.1569 -16.7093 -0.246639 GPRESSAVG: 71000 -40.1693 8.48385 -38.8593 7.27348 -6.41906 -18.8405 -39.6737 -17.352 0.769792 TIMING: 71000 CPU: 609.19, 0.00854631/step Wall: 609.19, 0.00854631/step, 0.0688453 hours remaining, 3838.394531 MB of memory in use. ENERGY: 71000 1830.0746 10466.1613 6921.9832 77.2570 -67981.8193 -600.4790 0.0000 0.0000 22044.1896 -27242.6327 311.5701 -49286.8223 -27129.1163 310.8229 -44.4702 -50.4379 310978.3283 -15.8183 -15.2729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -297.898 125.076 250.952 125.076 -267.58 15.7834 250.952 15.7834 -182.247 GPRESSURE: 71500 -345.329 161.378 87.71 198.487 -192.15 145.928 331.661 -231.991 -219.69 PRESSAVG: 71500 -133.427 1.44139 36.7574 1.44139 -74.1115 -24.5586 36.7574 -24.5586 4.11334 GPRESSAVG: 71500 -133.72 2.08305 35.8798 -0.999938 -72.6905 -24.6942 35.921 -24.5282 3.56172 TIMING: 71500 CPU: 613.416, 0.00845147/step Wall: 613.416, 0.00845147/step, 0.0669075 hours remaining, 3838.394531 MB of memory in use. ENERGY: 71500 1832.3933 10360.3699 6934.1161 84.6928 -67798.7770 -813.7518 0.0000 0.0000 21809.9881 -27590.9686 308.2599 -49400.9567 -27499.2991 309.9314 -249.2416 -252.3899 310505.8636 -67.8083 -67.6163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 620.58 -255.091 -137.425 -255.091 252.492 -43.2113 -137.425 -43.2113 -140.154 GPRESSURE: 72000 682.553 -334.568 -50.8735 -268.98 160.477 97.5307 -29.7681 -22.2979 -51.5229 PRESSAVG: 72000 -84.157 -45.5115 2.65864 -45.5115 -22.4682 -23.3603 2.65864 -23.3603 2.37079 GPRESSAVG: 72000 -83.202 -46.4432 4.04347 -47.5267 -21.8165 -24.2516 2.58768 -22.845 2.86741 TIMING: 72000 CPU: 617.693, 0.00855401/step Wall: 617.693, 0.00855401/step, 0.0665312 hours remaining, 3838.394531 MB of memory in use. ENERGY: 72000 1851.8978 10346.0890 6913.6043 85.2502 -68122.9420 -550.4672 0.0000 0.0000 21850.6030 -27625.9648 308.8339 -49476.5678 -27446.9510 307.9626 244.3057 263.8357 310599.6631 -34.7515 -34.0504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 620.264 LDB: ============== END OF LOAD BALANCING =============== 620.264 LDB: =============== DONE WITH MIGRATION ================ 620.265 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 620.612 LDB: Largest compute 128 load 0.060246 is 20.1% of average load 0.299510 LDB: Average compute 0.010276 is 3.4% of average load 0.299510 LDB: TIME 620.616 LOAD: AVG 0.29951 MAX 0.331644 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 620.618 LOAD: AVG 0.29951 MAX 0.331644 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 620.622 LOAD: AVG 0.29951 MAX 0.315816 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 620.625 LDB: =============== DONE WITH MIGRATION ================ 620.627 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -396.38 251.124 327.817 251.124 -626.74 364.107 327.817 364.107 -215.141 GPRESSURE: 72500 -282.075 223.875 336.968 224.274 -628.461 512.123 462.437 238.137 -266.993 PRESSAVG: 72500 46.9383 20.4133 28.1181 20.4133 73.5902 70.5602 28.1181 70.5602 7.77811 GPRESSAVG: 72500 45.9552 17.9771 24.5573 23.8946 74.3444 68.6665 30.9104 68.8476 6.94326 TIMING: 72500 CPU: 621.985, 0.0085835/step Wall: 621.985, 0.0085835/step, 0.0655684 hours remaining, 3838.394531 MB of memory in use. ENERGY: 72500 1878.4776 10343.4752 6901.9447 72.7692 -67908.4408 -680.1553 0.0000 0.0000 21845.9101 -27546.0192 308.7676 -49391.9293 -27488.2742 309.8263 -412.7537 -392.5099 310978.9367 42.7689 42.4143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 -177.317 318.849 -116.303 318.849 161.121 -205.127 -116.303 -205.127 -638.235 GPRESSURE: 73000 -162.053 169.648 -118.816 332.146 41.5886 -113.199 79.6492 -350.279 -485.344 PRESSAVG: 73000 -92.1127 -53.7609 23.3397 -53.7609 29.6232 -8.32004 23.3397 -8.32004 18.1255 GPRESSAVG: 73000 -92.6695 -55.8039 24.1673 -54.436 28.7727 -8.67395 23.4156 -6.80973 18.8227 TIMING: 73000 CPU: 626.254, 0.00853828/step Wall: 626.254, 0.00853828/step, 0.0640371 hours remaining, 3838.394531 MB of memory in use. ENERGY: 73000 1830.3078 10323.8188 6908.1634 82.9201 -67756.0895 -719.3855 0.0000 0.0000 21827.4351 -27502.8298 308.5065 -49330.2649 -27359.1726 309.2545 -218.1436 -201.9361 311355.1168 -14.7880 -15.0247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 -469.843 105.418 -403.996 105.418 -180.049 -125.837 -403.996 -125.837 36.2203 GPRESSURE: 73500 -250.116 431.299 -375.598 -2.72726 -222.504 -115.893 -89.8759 122.951 -107.753 PRESSAVG: 73500 -32.0656 -0.605019 -30.5986 -0.605019 15.4517 7.10977 -30.5986 7.10977 6.04115 GPRESSAVG: 73500 -32.3971 -1.38959 -30.0107 -2.19969 15.3555 8.47716 -28.5458 7.50894 5.32652 TIMING: 73500 CPU: 630.477, 0.00844492/step Wall: 630.477, 0.00844492/step, 0.062164 hours remaining, 3838.394531 MB of memory in use. ENERGY: 73500 1878.4808 10371.8723 6903.8476 72.6952 -68082.8082 -494.4095 0.0000 0.0000 21981.0355 -27369.2863 310.6775 -49350.3218 -27154.3151 309.7268 -204.5574 -193.4578 310165.8630 -3.5243 -3.9051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 633.873 LDB: ============== END OF LOAD BALANCING =============== 633.873 LDB: =============== DONE WITH MIGRATION ================ 633.875 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 634.215 LDB: Largest compute 128 load 0.064485 is 21.6% of average load 0.298599 LDB: Average compute 0.010275 is 3.4% of average load 0.298599 LDB: TIME 634.217 LOAD: AVG 0.298599 MAX 0.326279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 634.22 LOAD: AVG 0.298599 MAX 0.326279 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 634.223 LOAD: AVG 0.298599 MAX 0.315027 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 634.226 LDB: =============== DONE WITH MIGRATION ================ 634.228 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 -102.369 4.25885 -291.05 4.25885 121.884 124.856 -291.05 124.856 191.446 GPRESSURE: 74000 -86.9877 -163.675 -182.963 -72.9483 104.426 128.404 -310.559 -36.5748 211.008 PRESSAVG: 74000 13.4816 12.1332 23.3839 12.1332 51.5626 8.03201 23.3839 8.03201 3.52834 GPRESSAVG: 74000 13.2829 12.969 26.2843 11.6178 51.4049 9.78482 22.6451 5.8276 3.67442 TIMING: 74000 CPU: 634.727, 0.00850195/step Wall: 634.727, 0.00850194/step, 0.0614029 hours remaining, 3838.394531 MB of memory in use. ENERGY: 74000 1864.2819 10337.4564 6878.3712 83.8940 -68019.9755 -511.4940 0.0000 0.0000 21830.5029 -27536.9632 308.5498 -49367.4661 -27457.5274 310.4338 70.3202 76.1487 310886.7640 22.8575 22.7874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 500.249 102.88 -28.1065 102.88 142.508 -203.713 -28.1065 -203.713 -305.168 GPRESSURE: 74500 416.53 72.2894 -100.938 84.8821 256.629 -110.806 -93.347 -68.6309 -322.761 PRESSAVG: 74500 -23.642 -66.5396 23.8785 -66.5396 0.53943 57.0681 23.8785 57.0681 13.0899 GPRESSAVG: 74500 -23.5047 -66.7998 21.8663 -66.2869 0.68514 58.5614 23.284 57.6658 12.2614 TIMING: 74500 CPU: 638.952, 0.00844904/step Wall: 638.952, 0.00844905/step, 0.0598474 hours remaining, 3838.394531 MB of memory in use. ENERGY: 74500 1844.5335 10330.9858 6895.5413 86.8904 -67716.9412 -751.9340 0.0000 0.0000 22075.5020 -27235.4222 312.0126 -49310.9242 -27024.7703 309.4801 112.5297 116.7991 310277.2414 -3.3376 -3.5194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 18.5808 147.332 453.292 147.332 176.615 196.836 453.292 196.836 -694.033 GPRESSURE: 75000 -47.3723 257.772 419.533 157.354 198.475 65.0382 511.095 306.166 -579.82 PRESSAVG: 75000 25.992 -66.0149 18.9391 -66.0149 21.7948 81.7412 18.9391 81.7412 -10.3099 GPRESSAVG: 75000 26.6177 -65.8939 18.6759 -64.9327 20.0314 83.746 19.098 82.8415 -9.77454 TIMING: 75000 CPU: 643.2, 0.00849591/step Wall: 643.2, 0.00849591/step, 0.0589994 hours remaining, 3838.394531 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 1903.2262 10339.7402 6911.8434 86.6015 -67478.9101 -900.8996 0.0000 0.0000 21962.1268 -27176.2716 310.4102 -49138.3984 -27066.5137 310.4057 -166.2788 -142.9057 310992.9791 12.4923 12.2915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 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 LDB: ============= START OF LOAD BALANCING ============== 647.473 LDB: ============== END OF LOAD BALANCING =============== 647.474 LDB: =============== DONE WITH MIGRATION ================ 647.475 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 647.814 LDB: Largest compute 128 load 0.068109 is 22.8% of average load 0.298337 LDB: Average compute 0.010241 is 3.4% of average load 0.298337 LDB: TIME 647.816 LOAD: AVG 0.298337 MAX 0.323694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 647.819 LOAD: AVG 0.298337 MAX 0.323694 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 647.823 LOAD: AVG 0.298337 MAX 0.314625 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 647.826 LDB: =============== DONE WITH MIGRATION ================ 647.828 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -17.0564 -59.673 174.65 -59.673 -102.961 397.113 174.65 397.113 174.455 GPRESSURE: 75500 15.9966 8.569 132.553 -108.851 -151.951 302.97 99.7894 287.038 213.017 PRESSAVG: 75500 9.33612 -72.1302 25.6516 -72.1302 25.5273 39.3281 25.6516 39.3281 -20.6435 GPRESSAVG: 75500 9.62591 -72.7404 26.1707 -71.489 25.343 38.1652 25.6425 42.256 -20.3153 TIMING: 75500 CPU: 647.491, 0.00858261/step Wall: 647.491, 0.00858261/step, 0.0584094 hours remaining, 3838.394531 MB of memory in use. ENERGY: 75500 1901.8289 10392.4882 6850.5614 76.5566 -67850.2265 -665.1628 0.0000 0.0000 21884.1923 -27409.7619 309.3087 -49293.9542 -27260.5449 309.8892 18.1457 25.6877 311612.6863 4.7400 4.8845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 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 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 632.115 244.718 116.855 244.718 -139.575 177.489 116.855 177.489 707.888 GPRESSURE: 76000 559.852 313.245 -12.4548 422.825 13.9982 -52.1877 186.375 438.592 696.798 PRESSAVG: 76000 -24.4508 -69.5138 1.49753 -69.5138 -18.7171 41.201 1.49753 41.201 -4.80161 GPRESSAVG: 76000 -25.9695 -68.5403 1.39208 -70.2869 -17.1847 41.1138 1.14447 41.6575 -5.54414 TIMING: 76000 CPU: 651.739, 0.0084952/step Wall: 651.739, 0.0084952/step, 0.0566347 hours remaining, 3838.394531 MB of memory in use. ENERGY: 76000 1841.5951 10404.4973 6912.8017 88.2729 -67736.3895 -648.5333 0.0000 0.0000 21894.8522 -27242.9035 309.4594 -49137.7557 -27126.2875 309.3205 400.1426 423.5494 310941.9908 -15.9898 -16.2328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 252.928 -17.7666 188.592 -17.7666 -45.4174 -80.5638 188.592 -80.5638 -54.5316 GPRESSURE: 76500 249.462 -61.1422 113.558 -148.165 122.478 73.6471 262.836 -147.746 -168.283 PRESSAVG: 76500 -16.772 -31.9043 35.4311 -31.9043 39.2945 41.0391 35.4311 41.0391 14.9226 GPRESSAVG: 76500 -15.96 -31.7993 33.8799 -31.2917 39.4191 41.5439 35.8321 39.7499 15.2183 TIMING: 76500 CPU: 656, 0.00852138/step Wall: 656, 0.00852138/step, 0.0556257 hours remaining, 3838.394531 MB of memory in use. ENERGY: 76500 1869.2523 10333.0807 6917.5558 80.5369 -67877.5652 -571.0162 0.0000 0.0000 21861.4523 -27386.7033 308.9873 -49248.1556 -27273.6379 310.0263 50.9929 67.8856 311550.9638 12.4817 12.8925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 661.102 LDB: ============== END OF LOAD BALANCING =============== 661.102 LDB: =============== DONE WITH MIGRATION ================ 661.103 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 661.446 LDB: Largest compute 128 load 0.073633 is 24.7% of average load 0.297755 LDB: Average compute 0.010263 is 3.4% of average load 0.297755 LDB: TIME 661.448 LOAD: AVG 0.297755 MAX 0.329216 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.39 MB LDB: TIME 661.451 LOAD: AVG 0.297755 MAX 0.329216 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: TIME 661.456 LOAD: AVG 0.297755 MAX 0.314164 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.39 MB LDB: ============== END OF LOAD BALANCING =============== 661.459 LDB: =============== DONE WITH MIGRATION ================ 661.461 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 -104.547 -46.1444 53.671 -46.1444 -86.503 -188.648 53.671 -188.648 52.7659 GPRESSURE: 77000 -89.2388 18.9579 -74.263 -43.2936 -110.503 -121.698 -38.4866 159.551 149.174 PRESSAVG: 77000 -120.55 -15.7038 22.7629 -15.7038 -11.3144 45.7501 22.7629 45.7501 5.56682 GPRESSAVG: 77000 -123.218 -15.8281 21.6306 -15.1987 -9.31018 45.2842 20.4628 43.9413 5.76019 TIMING: 77000 CPU: 660.283, 0.00856751/step Wall: 660.283, 0.00856751/step, 0.0547368 hours remaining, 3838.531250 MB of memory in use. ENERGY: 77000 1863.0928 10401.8771 6903.9699 81.4055 -67837.4387 -585.2578 0.0000 0.0000 22029.6874 -27142.6637 311.3651 -49172.3512 -26912.5104 309.4189 -46.0948 -16.8557 311552.4099 -42.0992 -42.2560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -232.735 46.1342 -137.834 46.1342 416.155 -73.9994 -137.834 -73.9994 -270.368 GPRESSURE: 77500 -226.543 -44.8724 -102.132 158.169 363.763 -226.97 -186.325 -132.704 -154.926 PRESSAVG: 77500 -34.7964 -34.9908 10.0616 -34.9908 -11.2187 26.3099 10.0616 26.3099 -13.9874 GPRESSAVG: 77500 -35.0544 -31.5592 11.3168 -38.1651 -9.67918 25.2017 9.4225 25.084 -13.8081 TIMING: 77500 CPU: 664.546, 0.00852569/step Wall: 664.546, 0.00852569/step, 0.0532856 hours remaining, 3838.531250 MB of memory in use. ENERGY: 77500 1887.4828 10374.1206 6901.2478 75.5601 -67691.8316 -600.1708 0.0000 0.0000 22160.4447 -26893.1465 313.2132 -49053.5912 -26598.3176 311.4361 -28.9829 -5.9021 312511.9099 -20.0008 -19.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 -513.177 128.651 86.9733 128.651 -445.774 -140.308 86.9733 -140.308 -832.189 GPRESSURE: 78000 -430.723 -214.508 5.46616 179.105 -343.675 -138.489 -38.7956 81.2268 -882.063 PRESSAVG: 78000 0.559196 -3.15261 24.0669 -3.15261 43.9316 33.9994 24.0669 33.9994 15.7354 GPRESSAVG: 78000 0.709329 -2.4795 22.8069 -1.65616 43.4043 35.2082 22.881 34.2798 14.111 TIMING: 78000 CPU: 668.794, 0.00849486/step Wall: 668.794, 0.00849486/step, 0.051913 hours remaining, 3838.531250 MB of memory in use. ENERGY: 78000 1826.8390 10390.4098 6900.0149 89.4079 -67948.0359 -392.2077 0.0000 0.0000 21981.5102 -27152.0618 310.6842 -49133.5720 -27128.0734 312.2592 -597.0470 -552.1536 313456.2272 20.0754 19.4082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -572.119 271.092 325.367 271.092 -654.225 368.958 325.367 368.958 54.6274 GPRESSURE: 78500 -612.66 271.625 363.641 319.161 -539.337 219.739 120.116 461.05 13.7957 PRESSAVG: 78500 -67.8268 5.18596 51.1978 5.18596 -67.8764 40.4223 51.1978 40.4223 -6.14202 GPRESSAVG: 78500 -68.3478 5.52745 51.9397 5.74919 -69.604 39.4156 49.9781 41.3402 -4.73671 TIMING: 78500 CPU: 673.069, 0.00855077/step Wall: 673.069, 0.00855077/step, 0.0510671 hours remaining, 3838.531250 MB of memory in use. ENERGY: 78500 1835.7963 10322.9691 6914.0706 82.1772 -67777.2802 -706.0957 0.0000 0.0000 21907.2331 -27421.1296 309.6343 -49328.3627 -27352.6051 311.2203 -390.5720 -379.4005 311897.3769 -47.2817 -47.5628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 674.779 LDB: ============== END OF LOAD BALANCING =============== 674.779 LDB: =============== DONE WITH MIGRATION ================ 674.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 675.123 LDB: Largest compute 128 load 0.074381 is 24.9% of average load 0.298574 LDB: Average compute 0.010238 is 3.4% of average load 0.298574 LDB: TIME 675.126 LOAD: AVG 0.298574 MAX 0.32826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 675.128 LOAD: AVG 0.298574 MAX 0.32826 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.53 MB LDB: TIME 675.133 LOAD: AVG 0.298574 MAX 0.314922 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 675.136 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 675.138 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 -130.169 1.8732 -300.559 1.8732 -304.037 267.389 -300.559 267.389 -280.629 GPRESSURE: 79000 -211.529 112.678 -311.694 136.194 -191.515 210.84 -2.65482 132.328 -184.128 PRESSAVG: 79000 -135.796 40.1903 22.1387 40.1903 -116.134 -26.2331 22.1387 -26.2331 -2.47569 GPRESSAVG: 79000 -135.789 41.715 23.2579 43.6375 -116.259 -24.2885 21.6414 -26.9191 -1.00312 TIMING: 79000 CPU: 677.308, 0.0084776/step Wall: 677.308, 0.0084776/step, 0.0494527 hours remaining, 3838.531250 MB of memory in use. ENERGY: 79000 1842.0559 10269.2542 6886.7180 96.1719 -67882.9559 -549.7436 0.0000 0.0000 22120.2328 -27218.2666 312.6449 -49338.4994 -26896.6470 309.2660 -238.2780 -195.7241 311453.1479 -84.8017 -84.3502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 -325.989 120.597 145.173 120.597 348.712 -7.30511 145.173 -7.30511 321.708 GPRESSURE: 79500 -176.569 151.963 284.562 101.539 283.863 -44.4959 117.901 -107.61 342.25 PRESSAVG: 79500 -22.3319 -43.691 16.7457 -43.691 16.4794 44.8181 16.7457 44.8181 -2.84414 GPRESSAVG: 79500 -19.7793 -44.7812 15.8824 -43.639 16.4725 44.5802 15.5721 45.2427 -1.76589 TIMING: 79500 CPU: 681.531, 0.00844694/step Wall: 681.531, 0.00844694/step, 0.0481006 hours remaining, 3838.531250 MB of memory in use. ENERGY: 79500 1897.3869 10415.3854 6919.5561 78.6421 -68081.7278 -444.3378 0.0000 0.0000 21994.1499 -27220.9452 310.8628 -49215.0951 -27005.1370 310.2292 114.8105 149.8479 311193.4076 -2.8989 -1.6909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 -628.402 -49.1587 29.7854 -49.1587 -303.122 493.632 29.7854 493.632 -607.115 GPRESSURE: 80000 -734.988 -96.0016 153.215 -113.76 -205.148 713.374 -55.4693 333.852 -533.419 PRESSAVG: 80000 -103.039 -66.6265 -33.8005 -66.6265 46.2706 22.9652 -33.8005 22.9652 3.8895 GPRESSAVG: 80000 -104.64 -68.624 -32.987 -65.573 45.3424 23.8351 -35.1558 24.1955 3.62377 TIMING: 80000 CPU: 685.778, 0.00849449/step Wall: 685.778, 0.00849449/step, 0.0471916 hours remaining, 3838.531250 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 1857.5212 10323.2951 6922.7537 78.3726 -67820.6960 -643.8611 0.0000 0.0000 21929.8492 -27352.7653 309.9540 -49282.6145 -27198.7464 309.8568 -512.8797 -491.1850 311304.0642 -17.6265 -18.5579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 688.331 LDB: ============== END OF LOAD BALANCING =============== 688.331 LDB: =============== DONE WITH MIGRATION ================ 688.332 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 688.675 LDB: Largest compute 128 load 0.065365 is 21.8% of average load 0.300122 LDB: Average compute 0.010254 is 3.4% of average load 0.300122 LDB: TIME 688.679 LOAD: AVG 0.300122 MAX 0.330014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 688.68 LOAD: AVG 0.300122 MAX 0.330014 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.53 MB LDB: TIME 688.686 LOAD: AVG 0.300122 MAX 0.316489 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 688.688 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 688.691 REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 506.843 171.352 46.2694 171.352 -651.628 -21.4808 46.2694 -21.4808 185.372 GPRESSURE: 80500 597.264 -45.251 218.749 25.4962 -605.554 25.9086 -59.5361 -107.82 132.001 PRESSAVG: 80500 -73.5292 -92.2763 34.9535 -92.2763 -31.5379 18.5071 34.9535 18.5071 -4.55686 GPRESSAVG: 80500 -71.6145 -89.5844 35.2061 -91.5635 -30.098 17.2995 35.08 18.8491 -5.29218 TIMING: 80500 CPU: 690.044, 0.00853008/step Wall: 690.044, 0.00853008/step, 0.0462046 hours remaining, 3838.531250 MB of memory in use. ENERGY: 80500 1878.5381 10395.4173 6909.4920 94.0499 -67581.5065 -768.1633 0.0000 0.0000 21857.4929 -27214.6796 308.9313 -49072.1725 -26974.5750 310.0278 13.5289 41.2373 312784.3861 -36.5413 -35.6682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 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 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 -266.204 -306.418 328.359 -306.418 -279.142 3.27203 328.359 3.27203 -918.202 GPRESSURE: 81000 -302.856 -222.511 238.73 -146.249 -428.541 -107.018 264.192 83.4665 -759.695 PRESSAVG: 81000 -129.833 -46.9942 7.46188 -46.9942 7.90481 7.4659 7.46188 7.4659 17.7672 GPRESSAVG: 81000 -128.806 -48.7739 8.73254 -47.1488 8.26735 7.41145 4.20465 7.23825 18.2239 TIMING: 81000 CPU: 694.292, 0.00849711/step Wall: 694.292, 0.00849711/step, 0.0448459 hours remaining, 3838.531250 MB of memory in use. ENERGY: 81000 1896.2429 10353.6229 6890.3041 90.9708 -67864.9222 -702.5013 0.0000 0.0000 21804.2615 -27532.0215 308.1790 -49336.2829 -27397.2982 309.8596 -487.8493 -497.0305 311170.0938 -34.7203 -34.1050 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 334.216 101.43 -231.286 101.43 -262.31 -72.0791 -231.286 -72.0791 -763.931 GPRESSURE: 81500 360.028 205.816 -335.427 339.777 33.7549 -329.454 -252.541 198.913 -920.385 PRESSAVG: 81500 -42.5786 -17.6778 54.7653 -17.6778 40.5249 13.6426 54.7653 13.6426 21.8417 GPRESSAVG: 81500 -39.6348 -18.7611 52.6376 -16.8999 40.3947 13.6215 54.9205 15.6583 20.9209 TIMING: 81500 CPU: 698.531, 0.0084782/step Wall: 698.531, 0.0084782/step, 0.0435685 hours remaining, 3838.531250 MB of memory in use. ENERGY: 81500 1862.3145 10409.5714 6934.7785 86.8719 -67674.7620 -653.4664 0.0000 0.0000 22196.6007 -26838.0913 313.7242 -49034.6921 -26546.9279 310.3345 -230.6748 -175.5341 311456.8845 6.5960 7.2270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 701.947 LDB: ============== END OF LOAD BALANCING =============== 701.947 LDB: =============== DONE WITH MIGRATION ================ 701.948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 702.297 LDB: Largest compute 128 load 0.065103 is 21.8% of average load 0.298390 LDB: Average compute 0.010247 is 3.4% of average load 0.298390 LDB: TIME 702.3 LOAD: AVG 0.29839 MAX 0.336088 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 702.303 LOAD: AVG 0.29839 MAX 0.336088 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.53 MB LDB: TIME 702.308 LOAD: AVG 0.29839 MAX 0.314796 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 702.31 LDB: =============== DONE WITH MIGRATION ================ 702.312 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 -462.998 133.419 -316.689 133.419 56.389 666.33 -316.689 666.33 19.6562 GPRESSURE: 82000 -386.092 183.202 -289.478 188.708 3.77343 476.994 -114.921 534.44 14.492 PRESSAVG: 82000 -51.6864 7.27982 -29.5571 7.27982 120.932 -22.6805 -29.5571 -22.6805 5.54205 GPRESSAVG: 82000 -53.6658 4.96656 -30.0732 7.86005 120.743 -22.2382 -27.9622 -22.8822 6.40745 TIMING: 82000 CPU: 702.855, 0.00864739/step Wall: 702.855, 0.00864739/step, 0.043237 hours remaining, 3838.531250 MB of memory in use. ENERGY: 82000 1904.4076 10436.2628 6905.2329 88.3521 -67958.2145 -539.8401 0.0000 0.0000 22056.7038 -27107.0955 311.7469 -49163.7993 -26979.9812 311.6003 -128.9842 -122.6090 310907.5090 24.9291 24.4948 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 30.3756 -539.63 -128.584 -539.63 166.844 127.197 -128.584 127.197 77.7169 GPRESSURE: 82500 -16.925 -466.353 7.70217 -577.874 183.726 -108.478 -16.8754 110.644 154.184 PRESSAVG: 82500 2.65856 24.6673 -58.195 24.6673 17.1238 -30.7176 -58.195 -30.7176 4.97806 GPRESSAVG: 82500 2.57947 26.6456 -57.2391 21.4862 16.6636 -31.7838 -59.1294 -29.8006 4.79501 TIMING: 82500 CPU: 707.086, 0.00846251/step Wall: 707.086, 0.00846251/step, 0.0411372 hours remaining, 3838.531250 MB of memory in use. ENERGY: 82500 1870.0935 10377.1583 6892.5548 73.6487 -67924.8040 -371.3280 0.0000 0.0000 22026.1808 -27056.4960 311.3155 -49082.6768 -26894.5944 311.6619 91.6457 106.9952 311596.9600 8.2535 8.0127 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 43.2668 298.515 -89.8542 298.515 -300.67 -94.7699 -89.8542 -94.7699 -139.064 GPRESSURE: 83000 -17.3196 295.272 -130.324 167.539 -211.805 -208.74 5.93924 11.0935 -147.468 PRESSAVG: 83000 83.8451 -24.6354 25.4368 -24.6354 35.3995 -14.4866 25.4368 -14.4866 7.12076 GPRESSAVG: 83000 82.8309 -27.3337 24.5088 -24.4994 34.0491 -13.4158 25.5332 -13.9006 7.47823 TIMING: 83000 CPU: 711.378, 0.00858409/step Wall: 711.378, 0.0085841/step, 0.040536 hours remaining, 3838.531250 MB of memory in use. ENERGY: 83000 1893.8923 10267.6722 6911.8103 80.5380 -67805.0214 -650.2442 0.0000 0.0000 21651.2770 -27650.0758 306.0167 -49301.3528 -27629.3603 310.4877 -132.1558 -125.5310 310524.3300 42.1218 41.4528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 715.652 LDB: ============== END OF LOAD BALANCING =============== 715.652 LDB: =============== DONE WITH MIGRATION ================ 715.653 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 715.995 LDB: Largest compute 128 load 0.057067 is 19.1% of average load 0.299001 LDB: Average compute 0.010280 is 3.4% of average load 0.299001 LDB: TIME 715.998 LOAD: AVG 0.299001 MAX 0.328416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 716 LOAD: AVG 0.299001 MAX 0.328416 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.53 MB LDB: TIME 716.006 LOAD: AVG 0.299001 MAX 0.315448 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 716.008 LDB: =============== DONE WITH MIGRATION ================ 716.011 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 -230.915 392.079 -166.521 392.079 307.551 58.2335 -166.521 58.2335 -115.646 GPRESSURE: 83500 -214.019 516.958 -128.812 489.697 342.547 -147.262 46.5695 65.2778 13.7319 PRESSAVG: 83500 39.1275 24.7523 38.3859 24.7523 108.331 51.2511 38.3859 51.2511 7.3776 GPRESSAVG: 83500 40.5272 21.9809 36.9539 27.3813 108.671 50.3192 37.93 50.2296 7.8233 TIMING: 83500 CPU: 715.668, 0.00857919/step Wall: 715.668, 0.00857919/step, 0.0393213 hours remaining, 3838.531250 MB of memory in use. ENERGY: 83500 1874.6210 10461.0342 6955.8089 82.8865 -67816.7209 -624.9246 0.0000 0.0000 22164.9429 -26902.3522 313.2768 -49067.2950 -26554.8415 309.5224 -13.0033 47.4198 310537.0731 51.6121 52.3405 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 265.254 -194.577 273.755 -194.577 314.8 -306.717 273.755 -306.717 828.258 GPRESSURE: 84000 410.209 -14.8098 323.939 -450.466 323.84 -83.0874 430.726 -522.603 791.978 PRESSAVG: 84000 39.6425 16.2378 58.0322 16.2378 101.213 -15.1003 58.0322 -15.1003 -0.126107 GPRESSAVG: 84000 37.6679 17.0536 57.6718 16.9307 100.58 -14.9024 56.6227 -14.5128 -0.211112 TIMING: 84000 CPU: 719.915, 0.00849417/step Wall: 719.915, 0.00849417/step, 0.0377519 hours remaining, 3838.531250 MB of memory in use. ENERGY: 84000 1919.8655 10384.7869 6891.3043 88.2936 -67924.4131 -379.0200 0.0000 0.0000 21980.3175 -27038.8653 310.6673 -49019.1828 -26786.7866 311.5062 469.4373 508.6758 310838.9911 46.9098 46.0122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 -57.1463 -47.8082 -136.747 -47.8082 272.855 -776.393 -136.747 -776.393 421.77 GPRESSURE: 84500 64.7127 47.0453 57.4065 -42.6385 310.381 -805.609 -240.418 -661.006 346.932 PRESSAVG: 84500 210.172 26.6929 51.9806 26.6929 103.538 37.3249 51.9806 37.3249 23.4681 GPRESSAVG: 84500 209.28 26.3268 50.7364 26.2378 104.248 36.8276 50.9722 38.9159 23.2291 TIMING: 84500 CPU: 724.161, 0.00849128/step Wall: 724.161, 0.00849128/step, 0.0365597 hours remaining, 3838.531250 MB of memory in use. ENERGY: 84500 1818.0051 10410.0874 6933.3840 65.9833 -67751.4864 -573.6032 0.0000 0.0000 21888.8571 -27208.7727 309.3746 -49097.6298 -27029.4769 312.2124 212.4931 240.6753 310400.7903 112.3930 112.2523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 729.222 LDB: ============== END OF LOAD BALANCING =============== 729.223 LDB: =============== DONE WITH MIGRATION ================ 729.224 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 729.561 LDB: Largest compute 128 load 0.064015 is 21.4% of average load 0.298609 LDB: Average compute 0.010252 is 3.4% of average load 0.298609 LDB: TIME 729.564 LOAD: AVG 0.298609 MAX 0.323426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 729.566 LOAD: AVG 0.298609 MAX 0.323426 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3838.53 MB LDB: TIME 729.568 LOAD: AVG 0.298609 MAX 0.315012 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 729.571 LDB: =============== DONE WITH MIGRATION ================ 729.573 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 -247.173 543.836 484.884 543.836 219.191 -21.4 484.884 -21.4 -259.16 GPRESSURE: 85000 -84.457 469.116 477.406 413.251 107.214 6.51632 429.409 -137.453 -267.803 PRESSAVG: 85000 -81.3908 9.38109 36.9729 9.38109 -33.4165 -26.7588 36.9729 -26.7588 5.2966 GPRESSAVG: 85000 -80.2243 9.54569 37.5163 6.451 -35.2354 -27.9285 37.8357 -26.9015 2.79936 TIMING: 85000 CPU: 728.391, 0.00845999/step Wall: 728.39, 0.00845999/step, 0.03525 hours remaining, 3838.531250 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 1882.5509 10407.4312 6831.7571 67.5589 -67776.3907 -631.3539 0.0000 0.0000 21946.8043 -27271.6422 310.1936 -49218.4465 -26997.3487 309.7665 -95.7141 -81.6818 311160.2856 -36.5036 -37.5534 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 240.344 6.54292 -26.025 6.54292 161.361 -163.397 -26.025 -163.397 -316.761 GPRESSURE: 85500 301.146 -150.193 16.8462 1.74267 88.6211 -322.466 -93.0906 -73.7104 -307.361 PRESSAVG: 85500 -72.7725 31.4761 24.859 31.4761 -12.3316 20.0223 24.859 20.0223 9.43181 GPRESSAVG: 85500 -71.9201 30.9371 24.9295 30.8981 -12.404 18.2642 25.6716 19.3504 11.0032 TIMING: 85500 CPU: 732.627, 0.00847289/step Wall: 732.627, 0.00847289/step, 0.0341269 hours remaining, 3838.531250 MB of memory in use. ENERGY: 85500 1887.7738 10433.1316 6892.6426 86.1364 -68154.8894 -418.6482 0.0000 0.0000 21975.8439 -27298.0093 310.6041 -49273.8532 -27144.5696 310.1172 28.3147 27.4686 312290.3997 -25.2241 -24.4403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 -99.1664 -378.53 -7.14179 -378.53 -663.414 -187.211 -7.14179 -187.211 -86.6806 GPRESSURE: 86000 -4.93398 -399.615 1.86808 -139.087 -647.092 -217.436 5.31375 -144.834 -66.8155 PRESSAVG: 86000 -24.4836 -16.8852 85.994 -16.8852 -70.6858 42.0341 85.994 42.0341 -11.6379 GPRESSAVG: 86000 -23.782 -14.8367 81.3855 -16.0332 -71.7587 43.1194 85.656 42.9376 -13.8635 TIMING: 86000 CPU: 736.873, 0.00849188/step Wall: 736.873, 0.00849188/step, 0.033024 hours remaining, 3838.531250 MB of memory in use. ENERGY: 86000 1892.0931 10388.0419 6907.5239 85.2664 -67912.0418 -497.5147 0.0000 0.0000 22111.3023 -27025.3289 312.5186 -49136.6312 -26744.2468 310.6439 -283.0870 -239.6138 312388.3713 -35.6025 -36.4681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 205.651 154.445 146.892 154.445 -50.17 -115.491 146.892 -115.491 -67.8589 GPRESSURE: 86500 385.136 192.282 115.079 156.239 -103.834 52.7422 65.5083 1.36783 -128.514 PRESSAVG: 86500 0.557486 -11.6991 13.4713 -11.6991 -113.547 8.7382 13.4713 8.7382 5.99981 GPRESSAVG: 86500 -0.26839 -13.1257 13.7437 -13.0554 -113.5 10.1739 12.4708 6.37977 6.24006 TIMING: 86500 CPU: 741.083, 0.0084201/step Wall: 741.083, 0.0084201/step, 0.0315754 hours remaining, 3838.531250 MB of memory in use. ENERGY: 86500 1871.9992 10417.5765 6898.8408 85.0584 -68088.2618 -405.9260 0.0000 0.0000 21932.7812 -27287.9316 309.9954 -49220.7129 -27114.5791 310.5949 29.2072 50.9293 311449.6997 -35.6632 -35.8427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 742.799 LDB: ============== END OF LOAD BALANCING =============== 742.799 LDB: =============== DONE WITH MIGRATION ================ 742.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 743.138 LDB: Largest compute 128 load 0.060403 is 20.3% of average load 0.298265 LDB: Average compute 0.010269 is 3.4% of average load 0.298265 LDB: TIME 743.14 LOAD: AVG 0.298265 MAX 0.322129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 743.143 LOAD: AVG 0.298265 MAX 0.322129 PROXIES: TOTAL 1121 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: TIME 743.145 LOAD: AVG 0.298265 MAX 0.314671 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 743.148 LDB: =============== DONE WITH MIGRATION ================ 743.151 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 151.604 26.6869 -79.5924 26.6869 -5.53448 668.121 -79.5924 668.121 509.978 GPRESSURE: 87000 140.005 220.04 -204.563 87.8532 32.2101 542.35 41.6684 639.512 571.192 PRESSAVG: 87000 46.306 6.64248 15.1435 6.64248 -42.389 -4.34516 15.1435 -4.34516 13.5615 GPRESSAVG: 87000 44.9612 7.85986 14.15 7.60414 -40.0541 -3.8964 17.2738 -5.09202 11.3793 TIMING: 87000 CPU: 745.331, 0.00849689/step Wall: 745.331, 0.00849689/step, 0.0306832 hours remaining, 3838.531250 MB of memory in use. ENERGY: 87000 1824.8738 10553.6851 6883.4647 89.1477 -68014.1584 -490.6485 0.0000 0.0000 22101.9169 -27051.7186 312.3860 -49153.6355 -26739.0029 309.5983 218.6824 247.8023 311578.1773 5.8262 5.4288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 703.847 -84.3637 98.0161 -84.3637 48.9533 -234.296 98.0161 -234.296 325.151 GPRESSURE: 87500 702.176 164.114 112.451 -162.876 127.005 -207.299 188.91 -258.215 272.236 PRESSAVG: 87500 80.2605 7.78699 6.02619 7.78699 71.4758 10.0781 6.02619 10.0781 4.30891 GPRESSAVG: 87500 80.0487 8.57439 4.71394 7.22362 69.8015 9.82936 6.7341 10.8364 4.21432 TIMING: 87500 CPU: 749.566, 0.008469/step Wall: 749.566, 0.008469/step, 0.0294063 hours remaining, 3838.531250 MB of memory in use. ENERGY: 87500 1842.6444 10360.7515 6894.6495 73.8489 -67907.2050 -454.3537 0.0000 0.0000 22056.6757 -27132.9887 311.7465 -49189.6644 -26914.9040 311.1643 359.3170 367.1388 311329.6913 52.0151 51.3548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 203.213 -255.577 71.7994 -255.577 -31.5898 173.06 71.7994 173.06 1061.61 GPRESSURE: 88000 264.616 -391.828 -96.7654 -419.957 -42.7243 90.2571 56.6021 170.196 1104.01 PRESSAVG: 88000 -9.84792 11.2993 30.6047 11.2993 -64.8522 -44.9712 30.6047 -44.9712 5.93054 GPRESSAVG: 88000 -11.1357 12.1712 30.7775 12.7695 -63.9677 -44.4796 33.4522 -48.1154 5.36341 TIMING: 88000 CPU: 753.871, 0.00860991/step Wall: 753.871, 0.00860991/step, 0.0286997 hours remaining, 3838.531250 MB of memory in use. ENERGY: 88000 1893.5114 10364.4058 6902.9908 84.5080 -67675.2592 -606.6625 0.0000 0.0000 21841.5872 -27194.9184 308.7065 -49036.5056 -27106.4328 310.6687 411.0786 441.9665 311914.9212 -22.9232 -23.2466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 756.419 LDB: ============== END OF LOAD BALANCING =============== 756.419 LDB: =============== DONE WITH MIGRATION ================ 756.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 756.76 LDB: Largest compute 128 load 0.051646 is 17.3% of average load 0.299057 LDB: Average compute 0.010246 is 3.4% of average load 0.299057 LDB: TIME 756.763 LOAD: AVG 0.299057 MAX 0.323212 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 756.765 LOAD: AVG 0.299057 MAX 0.323212 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: TIME 756.769 LOAD: AVG 0.299057 MAX 0.31551 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 756.772 LDB: =============== DONE WITH MIGRATION ================ 756.775 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 264.568 547.356 -579.738 547.356 107.453 129.632 -579.738 129.632 720.656 GPRESSURE: 88500 256.681 341.503 -517.52 457.94 166.157 31.4356 -249.551 -81.4279 592.324 PRESSAVG: 88500 40.7035 -29.0304 -9.32462 -29.0304 7.18875 63.8865 -9.32462 63.8865 18.447 GPRESSAVG: 88500 37.7101 -29.6522 -9.32708 -27.5228 7.72755 60.7509 -8.73711 65.5976 18.611 TIMING: 88500 CPU: 758.114, 0.00848654/step Wall: 758.114, 0.00848654/step, 0.0271098 hours remaining, 3838.531250 MB of memory in use. ENERGY: 88500 1856.3554 10345.4215 6954.1270 77.8407 -67798.0640 -482.9402 0.0000 0.0000 21644.5867 -27402.6729 305.9221 -49047.2596 -27483.3940 311.0959 364.2259 338.3875 310929.5995 22.1131 21.3495 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 -76.1723 -373.538 175.179 -373.538 -118.672 135.979 175.179 135.979 -457.413 GPRESSURE: 89000 -27.9017 -552.84 214.742 -302.264 -204.617 134.987 149.645 60.9609 -304.88 PRESSAVG: 89000 -59.4714 30.8013 18.0752 30.8013 84.5747 10.5785 18.0752 10.5785 -1.07449 GPRESSAVG: 89000 -62.4012 30.5762 19.708 30.0453 85.0659 13.7688 16.4569 10.1032 -2.78156 TIMING: 89000 CPU: 762.355, 0.00848166/step Wall: 762.355, 0.00848166/step, 0.0259162 hours remaining, 3838.531250 MB of memory in use. ENERGY: 89000 1888.2801 10472.1755 6881.7815 85.5003 -67585.9954 -759.7134 0.0000 0.0000 21999.0118 -27018.9595 310.9315 -49017.9713 -26796.2706 309.8426 -217.4191 -179.1330 311203.3110 8.0096 6.6277 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 166.145 218.93 -86.536 218.93 -169.918 196.979 -86.536 196.979 -629.075 GPRESSURE: 89500 143.835 147.604 -24.7276 148.02 -34.7041 165.196 -2.62795 243.557 -598.824 PRESSAVG: 89500 -55.452 -14.7877 -21.7213 -14.7877 31.5127 -44.2955 -21.7213 -44.2955 16.0621 GPRESSAVG: 89500 -57.1101 -13.7455 -20.8784 -14.3898 31.0246 -45.1402 -25.1829 -44.8648 17.0258 TIMING: 89500 CPU: 766.602, 0.00849504/step Wall: 766.602, 0.00849504/step, 0.0247772 hours remaining, 3838.531250 MB of memory in use. ENERGY: 89500 1864.3045 10324.0822 6899.2903 94.1322 -67815.6027 -585.8815 0.0000 0.0000 22152.4944 -27067.1806 313.1008 -49219.6750 -26741.8816 309.8976 -210.9492 -163.2309 311350.8728 -2.6258 -3.0199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 769.998 LDB: ============== END OF LOAD BALANCING =============== 769.998 LDB: =============== DONE WITH MIGRATION ================ 769.999 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 770.337 LDB: Largest compute 128 load 0.065231 is 21.9% of average load 0.298100 LDB: Average compute 0.010233 is 3.4% of average load 0.298100 LDB: TIME 770.34 LOAD: AVG 0.2981 MAX 0.324248 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 770.343 LOAD: AVG 0.2981 MAX 0.324248 PROXIES: TOTAL 1120 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: TIME 770.348 LOAD: AVG 0.2981 MAX 0.314452 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 770.351 LDB: =============== DONE WITH MIGRATION ================ 770.353 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 248.257 -21.5475 281.748 -21.5475 -123.572 -136.43 281.748 -136.43 72.8424 GPRESSURE: 90000 236.261 156.894 420.333 23.7173 -128.579 -42.4245 246.543 -175.835 140.763 PRESSAVG: 90000 -84.5489 42.0078 1.45792 42.0078 -182.301 26.1337 1.45792 26.1337 20.0895 GPRESSAVG: 90000 -82.5491 42.2308 3.43205 41.8421 -183.175 25.1289 1.23297 27.1572 19.3353 TIMING: 90000 CPU: 770.844, 0.00848228/step Wall: 770.844, 0.00848228/step, 0.0235619 hours remaining, 3838.531250 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 1879.8018 10479.7921 6887.9181 76.6853 -67896.7068 -375.8439 0.0000 0.0000 22191.8641 -26756.4894 313.6573 -48948.3535 -26478.9285 310.9729 65.8424 82.8151 311673.0504 -82.2535 -82.1295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 307.915 -231.354 -47.4406 -231.354 -210.084 -58.9398 -47.4406 -58.9398 -63.2722 GPRESSURE: 90500 74.7403 -271.572 -11.8233 -354.353 -16.5557 24.136 -98.971 202.847 -30.5855 PRESSAVG: 90500 77.68 36.4009 -21.8218 36.4009 7.94645 -21.9929 -21.8218 -21.9929 3.68094 GPRESSAVG: 90500 76.9779 37.1751 -21.4387 35.2942 9.30516 -22.3528 -21.8159 -20.7557 3.52665 TIMING: 90500 CPU: 775.063, 0.0084393/step Wall: 775.063, 0.0084393/step, 0.0222704 hours remaining, 3838.531250 MB of memory in use. ENERGY: 90500 1837.2289 10454.4705 6914.2383 73.0529 -67865.8990 -606.6636 0.0000 0.0000 22076.8795 -27116.6926 312.0321 -49193.5721 -26943.9329 311.9788 11.5197 9.1997 311791.7813 29.7691 29.9366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 135.687 -255.711 -55.9903 -255.711 922.176 190.422 -55.9903 190.422 413.511 GPRESSURE: 91000 314.16 -234.387 102.022 -213.833 945.847 176.959 -289.253 169.63 351 PRESSAVG: 91000 16.6354 -5.12565 3.22647 -5.12565 10.1306 83.939 3.22647 83.939 -12.4307 GPRESSAVG: 91000 17.2397 -3.43001 5.75976 -6.15757 9.45234 84.1221 4.29547 82.7302 -11.5325 TIMING: 91000 CPU: 779.291, 0.00845577/step Wall: 779.291, 0.00845577/step, 0.0211394 hours remaining, 3838.531250 MB of memory in use. ENERGY: 91000 1824.1410 10295.2664 6885.4159 79.3112 -67820.3635 -543.7921 0.0000 0.0000 22092.4222 -27187.5990 312.2518 -49280.0212 -26984.7209 311.2482 490.4578 537.0022 312063.1174 4.7784 5.0532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 783.54 LDB: ============== END OF LOAD BALANCING =============== 783.54 LDB: =============== DONE WITH MIGRATION ================ 783.541 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 783.88 LDB: Largest compute 128 load 0.063931 is 21.5% of average load 0.297966 LDB: Average compute 0.010277 is 3.4% of average load 0.297966 LDB: TIME 783.883 LOAD: AVG 0.297966 MAX 0.322623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 783.885 LOAD: AVG 0.297966 MAX 0.322623 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: TIME 783.89 LOAD: AVG 0.297966 MAX 0.314018 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 783.893 LDB: =============== DONE WITH MIGRATION ================ 783.895 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 232.515 476.084 248.662 476.084 105.529 -50.4116 248.662 -50.4116 -656.439 GPRESSURE: 91500 350 587.474 273.887 352.919 114.998 -86.6596 44.1412 -51.5364 -735.099 PRESSAVG: 91500 54.7905 -55.9607 77.1542 -55.9607 -13.3508 11.7 77.1542 11.7 17.7928 GPRESSAVG: 91500 54.3442 -57.4209 75.5752 -57.1377 -14.1081 10.8921 79.5933 12.0526 18.1302 TIMING: 91500 CPU: 783.543, 0.00850311/step Wall: 783.543, 0.00850311/step, 0.0200768 hours remaining, 3838.531250 MB of memory in use. ENERGY: 91500 1844.2832 10319.0856 6891.2047 91.1320 -67675.4637 -613.6126 0.0000 0.0000 22006.5158 -27136.8551 311.0376 -49143.3709 -26912.0302 310.8961 -106.1315 -90.0337 312091.5798 19.7442 19.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 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 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 103.278 -398.85 216.348 -398.85 2.84255 -148.938 216.348 -148.938 -320.982 GPRESSURE: 92000 120.822 -217.733 204.117 -283.254 64.5032 -300.946 265.631 -249.039 -247.739 PRESSAVG: 92000 -136.645 -60.2251 -11.8647 -60.2251 -54.6702 -33.04 -11.8647 -33.04 -0.741714 GPRESSAVG: 92000 -135.252 -61.3828 -12.3459 -58.2225 -54.1366 -32.031 -11.6025 -32.4205 -0.221515 TIMING: 92000 CPU: 787.779, 0.00847169/step Wall: 787.779, 0.00847169/step, 0.018826 hours remaining, 3838.531250 MB of memory in use. ENERGY: 92000 1891.3594 10201.7612 6891.4956 81.9398 -67508.8112 -634.6458 0.0000 0.0000 21964.8484 -27112.0527 310.4487 -49076.9011 -26961.6056 311.0825 -71.6208 -20.8046 312868.3403 -64.0190 -63.2034 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 -685.76 -164.704 175.922 -164.704 -270.561 80.4426 175.922 80.4426 82.5314 GPRESSURE: 92500 -501.255 -289.046 135.971 -59.3153 -314.875 -55.3697 100.628 96.9875 -2.14289 PRESSAVG: 92500 -120.93 30.2748 -0.40285 30.2748 -93.0489 37.0317 -0.40285 37.0317 3.69326 GPRESSAVG: 92500 -118.131 29.9915 0.78645 28.0056 -93.5175 36.468 0.253827 38.3208 4.9005 TIMING: 92500 CPU: 791.995, 0.00843228/step Wall: 791.995, 0.00843228/step, 0.0175672 hours remaining, 3838.531250 MB of memory in use. ENERGY: 92500 1862.8498 10504.6261 6864.5875 98.1579 -67680.8081 -700.9364 0.0000 0.0000 21912.0878 -27139.4353 309.7030 -49051.5232 -27027.1637 311.3252 -291.2632 -272.7578 312432.0897 -70.0953 -68.9159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 797.064 LDB: ============== END OF LOAD BALANCING =============== 797.064 LDB: =============== DONE WITH MIGRATION ================ 797.065 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 797.402 LDB: Largest compute 128 load 0.064188 is 21.5% of average load 0.297896 LDB: Average compute 0.010269 is 3.4% of average load 0.297896 LDB: TIME 797.405 LOAD: AVG 0.297896 MAX 0.328659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 797.407 LOAD: AVG 0.297896 MAX 0.328659 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: TIME 797.411 LOAD: AVG 0.297896 MAX 0.314289 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 797.414 LDB: =============== DONE WITH MIGRATION ================ 797.416 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 -155.066 -10.6249 279.541 -10.6249 168.467 -138.705 279.541 -138.705 305.937 GPRESSURE: 93000 -95.2476 -106.759 344.865 -247.79 7.38639 -180.801 75.0032 -373.751 429.871 PRESSAVG: 93000 -94.8899 -13.9859 7.14218 -13.9859 -44.7597 -3.29431 7.14218 -3.29431 -12.0673 GPRESSAVG: 93000 -93.3385 -12.4747 6.5673 -12.9836 -44.6509 -3.22175 7.04489 -3.57681 -11.1224 TIMING: 93000 CPU: 796.235, 0.00848142/step Wall: 796.235, 0.00848143/step, 0.0164917 hours remaining, 3838.531250 MB of memory in use. ENERGY: 93000 1869.4476 10501.6351 6906.4986 90.2548 -67872.7443 -513.7263 0.0000 0.0000 21972.4551 -27046.1793 310.5562 -49018.6344 -26882.0013 311.5555 106.4458 114.0033 311280.9134 -50.5723 -49.7040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -20.1457 -8.45452 -222.051 -8.45452 139.34 -137.599 -222.051 -137.599 -4.30108 GPRESSURE: 93500 186.315 -298.193 -118.819 89.8891 136.242 -242.594 -40.9803 -222.78 -39.8837 PRESSAVG: 93500 -78.2563 -1.69215 26.8151 -1.69215 -16.9393 8.94134 26.8151 8.94134 -15.1117 GPRESSAVG: 93500 -79.5053 -3.40704 25.7219 -0.658004 -16.719 9.5609 26.7913 8.9685 -15.1169 TIMING: 93500 CPU: 800.512, 0.00855261/step Wall: 800.512, 0.00855261/step, 0.0154422 hours remaining, 3838.531250 MB of memory in use. ENERGY: 93500 1826.4415 10433.7811 6929.7329 86.1817 -67687.1867 -515.6338 0.0000 0.0000 21890.8268 -27035.8565 309.4025 -48926.6832 -26832.0148 311.3537 38.2978 94.2246 312216.2584 -36.7691 -37.1138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 -489.297 4.61252 182.475 4.61252 684.833 -58.7313 182.475 -58.7313 268.668 GPRESSURE: 94000 -184.311 -290.676 82.9514 3.49788 624.91 43.792 187.569 67.0916 159.152 PRESSAVG: 94000 -40.96 -72.4882 -40.033 -72.4882 -63.4195 5.83741 -40.033 5.83741 -10.3535 GPRESSAVG: 94000 -42.0695 -71.0879 -41.1929 -72.69 -60.2211 3.81509 -39.9694 6.83605 -10.3109 TIMING: 94000 CPU: 804.77, 0.00851731/step Wall: 804.77, 0.00851731/step, 0.0141955 hours remaining, 3838.531250 MB of memory in use. ENERGY: 94000 1905.9002 10425.5250 6888.9675 85.0798 -67586.5949 -649.1903 0.0000 0.0000 22027.9661 -26902.3465 311.3408 -48930.3127 -26694.9404 311.1468 154.7348 199.9168 312218.5412 -38.2443 -37.5338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -768.477 -190.804 -252.897 -190.804 204.704 261.364 -252.897 261.364 494.489 GPRESSURE: 94500 -628.726 -219.496 -276.142 -165.467 252.266 377.72 -314.798 439.097 384.29 PRESSAVG: 94500 2.82044 -39.5562 -25.3846 -39.5562 12.4407 -7.02995 -25.3846 -7.02995 1.43547 GPRESSAVG: 94500 2.3579 -39.461 -25.2797 -40.4537 11.9428 -4.55219 -25.2431 -6.2955 1.52783 TIMING: 94500 CPU: 809.01, 0.00847869/step Wall: 809.01, 0.00847869/step, 0.0129536 hours remaining, 3838.531250 MB of memory in use. ENERGY: 94500 1839.2159 10342.4165 6874.0714 89.2584 -67788.0975 -533.9637 0.0000 0.0000 21839.1364 -27337.9626 308.6719 -49177.0990 -27263.6841 312.0147 -23.0946 2.6100 310942.3864 5.5655 5.2762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 810.719 LDB: ============== END OF LOAD BALANCING =============== 810.719 LDB: =============== DONE WITH MIGRATION ================ 810.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 811.059 LDB: Largest compute 128 load 0.064028 is 21.3% of average load 0.300420 LDB: Average compute 0.010276 is 3.4% of average load 0.300420 LDB: TIME 811.061 LOAD: AVG 0.30042 MAX 0.32937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 811.064 LOAD: AVG 0.30042 MAX 0.32937 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: TIME 811.069 LOAD: AVG 0.30042 MAX 0.316946 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 811.071 LDB: =============== DONE WITH MIGRATION ================ 811.073 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 -148.18 -23.1558 156.816 -23.1558 -479.347 -141.643 156.816 -141.643 330.531 GPRESSURE: 95000 -168.193 -18.4709 66.7685 239.403 -283.777 -175.326 194.572 5.69338 207.459 PRESSAVG: 95000 -67.2139 -78.5297 33.0505 -78.5297 -61.6574 -16.2938 33.0505 -16.2938 -7.12088 GPRESSAVG: 95000 -67.513 -78.3688 35.2348 -78.9347 -60.7667 -17.2394 30.616 -14.7782 -5.95433 TIMING: 95000 CPU: 813.271, 0.00852336/step Wall: 813.271, 0.00852336/step, 0.011838 hours remaining, 3838.531250 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 1844.1805 10237.4418 6968.9778 89.7946 -67948.0874 -609.2121 0.0000 0.0000 21962.6196 -27454.2852 310.4172 -49416.9048 -27323.9713 309.6086 -98.9989 -81.5035 310749.3626 -45.3307 -44.7447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 477.546 27.6455 -473.311 27.6455 449.307 177.469 -473.311 177.469 213.994 GPRESSURE: 95500 435.808 92.0785 -292.169 106.781 578.175 283.037 -397.356 419.374 217.307 PRESSAVG: 95500 73.0819 -21.2036 18.8892 -21.2036 9.52723 35.3846 18.8892 35.3846 1.8259 GPRESSAVG: 95500 73.87 -20.9986 18.3823 -21.4971 8.51986 35.5369 20.1296 35.0975 2.86807 TIMING: 95500 CPU: 817.53, 0.00851659/step Wall: 817.53, 0.00851659/step, 0.0106457 hours remaining, 3838.531250 MB of memory in use. ENERGY: 95500 1871.1493 10295.8341 6887.5883 81.9289 -68048.5507 -405.0252 0.0000 0.0000 21898.1721 -27418.9033 309.5063 -49317.0753 -27328.6940 309.7753 380.2825 410.4302 310143.4425 28.1450 28.4193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 320.894 -237.214 -9.02058 -237.214 462.494 -50.738 -9.02058 -50.738 1193.61 GPRESSURE: 96000 333.488 -196.539 -3.94402 -184.037 675.138 32.2847 67.5004 -103.353 1084.53 PRESSAVG: 96000 155.265 -75.8493 59.1448 -75.8493 20.8373 -4.44561 59.1448 -4.44561 -1.2864 GPRESSAVG: 96000 155.59 -78.2997 59.5065 -75.6197 20.7423 -4.54385 60.8203 -3.64125 -0.548356 TIMING: 96000 CPU: 821.842, 0.00862381/step Wall: 821.842, 0.00862381/step, 0.00958202 hours remaining, 3838.531250 MB of memory in use. ENERGY: 96000 1842.8374 10313.9741 6882.2729 83.3522 -67764.8582 -542.9914 0.0000 0.0000 21960.3689 -27225.0442 310.3854 -49185.4131 -27018.8052 310.3488 658.9982 697.7196 310074.1022 58.2718 58.5948 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 ============== 824.41 LDB: ============== END OF LOAD BALANCING =============== 824.41 LDB: =============== DONE WITH MIGRATION ================ 824.411 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 824.752 LDB: Largest compute 128 load 0.063648 is 21.2% of average load 0.300279 LDB: Average compute 0.010300 is 3.4% of average load 0.300279 LDB: TIME 824.755 LOAD: AVG 0.300279 MAX 0.33303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 824.757 LOAD: AVG 0.300279 MAX 0.33303 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: TIME 824.761 LOAD: AVG 0.300279 MAX 0.316789 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 824.764 LDB: =============== DONE WITH MIGRATION ================ 824.767 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 518.85 -348.228 121.659 -348.228 -285.23 137.749 121.659 137.749 87.9401 GPRESSURE: 96500 575.987 -370.814 126.878 -199.526 -343.129 4.47631 -88.4852 219.134 202.495 PRESSAVG: 96500 103.949 -101.156 46.8254 -101.156 46.7894 -22.4277 46.8254 -22.4277 -2.80733 GPRESSAVG: 96500 102.4 -99.394 46.6582 -100.815 47.651 -22.8517 47.5908 -22.593 -1.6138 TIMING: 96500 CPU: 826.122, 0.00856149/step Wall: 826.122, 0.00856149/step, 0.00832367 hours remaining, 3838.531250 MB of memory in use. ENERGY: 96500 1842.6327 10472.6964 6866.7079 90.5107 -67783.9337 -643.6973 0.0000 0.0000 22052.0745 -27103.0087 311.6815 -49155.0833 -26815.2816 310.1730 107.1866 145.1174 310316.8722 49.3103 49.4790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 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 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 174.471 -10.1346 36.3359 -10.1346 213.966 -220.295 36.3359 -220.295 459.954 GPRESSURE: 97000 -2.21408 309.473 -87.9045 -105.14 172.996 -314.253 -87.5983 -301.873 680.256 PRESSAVG: 97000 133.745 -46.9599 48.4365 -46.9599 -47.5385 -39.8154 48.4365 -39.8154 17.4628 GPRESSAVG: 97000 132.486 -48.8665 48.3383 -44.9561 -46.1073 -40.6017 49.1109 -37.9777 16.3242 TIMING: 97000 CPU: 830.362, 0.00847927/step Wall: 830.362, 0.00847927/step, 0.00706606 hours remaining, 3838.531250 MB of memory in use. ENERGY: 97000 1938.4361 10288.0664 6882.8572 74.7172 -67926.2893 -366.8885 0.0000 0.0000 21960.2808 -27148.8201 310.3841 -49109.1009 -26893.7771 310.5189 282.7968 283.6795 312445.4400 34.5565 34.2342 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 119.449 141.326 -280.023 141.326 -316.907 -224.442 -280.023 -224.442 -8.02058 GPRESSURE: 97500 81.8447 -140.855 -342.824 144.352 -168.333 -201.844 -415.251 -192.619 -59.8802 PRESSAVG: 97500 143.953 -21.7109 -31.4317 -21.7109 -17.6725 -40.2099 -31.4317 -40.2099 -11.7991 GPRESSAVG: 97500 144.047 -23.7069 -32.2387 -21.852 -16.795 -39.4389 -30.5394 -41.9489 -14.1011 TIMING: 97500 CPU: 834.607, 0.00848955/step Wall: 834.607, 0.00848955/step, 0.00589552 hours remaining, 3838.531250 MB of memory in use. ENERGY: 97500 1843.9205 10386.4915 6914.3836 85.6314 -68073.9485 -543.3400 0.0000 0.0000 21949.6591 -27437.2024 310.2340 -49386.8615 -27277.0256 310.6802 -68.4931 -48.7896 310769.4519 38.1605 37.7169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 837.991 LDB: ============== END OF LOAD BALANCING =============== 837.991 LDB: =============== DONE WITH MIGRATION ================ 837.992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 838.329 LDB: Largest compute 128 load 0.067553 is 22.6% of average load 0.298989 LDB: Average compute 0.010271 is 3.4% of average load 0.298989 LDB: TIME 838.332 LOAD: AVG 0.298989 MAX 0.324817 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 838.335 LOAD: AVG 0.298989 MAX 0.324817 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: TIME 838.337 LOAD: AVG 0.298989 MAX 0.315412 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 838.34 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 838.343 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 -49.0019 339.513 136.139 339.513 -277.171 -239.775 136.139 -239.775 -487.806 GPRESSURE: 98000 34.4765 355.327 254.586 436.094 -194.992 -252.152 118.273 -359.064 -558.582 PRESSAVG: 98000 148.839 -21.7911 28.3272 -21.7911 40.6787 -11.2243 28.3272 -11.2243 5.09497 GPRESSAVG: 98000 148.371 -21.8457 29.1238 -24.7628 41.2983 -9.80657 29.8168 -12.3471 5.20077 TIMING: 98000 CPU: 838.862, 0.00851118/step Wall: 838.862, 0.00851118/step, 0.00472843 hours remaining, 3838.531250 MB of memory in use. ENERGY: 98000 1895.1502 10357.0509 6926.3719 89.9694 -67814.7934 -851.4066 0.0000 0.0000 21906.1775 -27491.4801 309.6194 -49397.6576 -27293.3997 309.3870 -271.3265 -239.6989 310366.1367 64.8709 64.9568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 428.417 281.85 206.688 281.85 874.981 -663.648 206.688 -663.648 756.581 GPRESSURE: 98500 354.859 53.9727 252.816 179.325 962.011 -671.771 302.245 -244.953 763.971 PRESSAVG: 98500 104.288 -24.5104 -33.8532 -24.5104 74.0201 8.92458 -33.8532 8.92458 -6.01751 GPRESSAVG: 98500 104.793 -25.0937 -32.9275 -25.9081 75.1316 10.1147 -33.2449 9.51711 -5.68332 TIMING: 98500 CPU: 843.111, 0.00849779/step Wall: 843.111, 0.00849779/step, 0.00354075 hours remaining, 3838.531250 MB of memory in use. ENERGY: 98500 1784.1955 10382.8958 6842.1081 75.5094 -67889.9666 -427.8748 0.0000 0.0000 21820.1385 -27412.9941 308.4034 -49233.1326 -27213.6779 309.2832 686.6597 693.6138 311050.8459 57.4303 58.0804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 312.405 76.13 73.6436 76.13 358.699 392.548 73.6436 392.548 1163.18 GPRESSURE: 99000 337.832 145.822 130.185 173.913 374.791 289.777 93.0151 508.152 1091.55 PRESSAVG: 99000 63.9102 -9.39037 -25.7222 -9.39037 107.564 4.58547 -25.7222 4.58547 5.27134 GPRESSAVG: 99000 64.2519 -8.90767 -25.9728 -9.82406 107.176 2.17562 -24.5602 5.25849 6.48218 TIMING: 99000 CPU: 847.376, 0.0085288/step Wall: 847.376, 0.0085288/step, 0.00236911 hours remaining, 3838.531250 MB of memory in use. ENERGY: 99000 1883.4132 10338.8842 6917.0437 87.5482 -67947.9740 -394.3728 0.0000 0.0000 21943.4876 -27171.9699 310.1468 -49115.4575 -26975.1785 310.2522 611.4297 601.3899 310164.6390 58.9150 59.3035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 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 LDB: ============= START OF LOAD BALANCING ============== 851.645 LDB: ============== END OF LOAD BALANCING =============== 851.645 LDB: =============== DONE WITH MIGRATION ================ 851.646 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 851.986 LDB: Largest compute 128 load 0.061299 is 20.4% of average load 0.299756 LDB: Average compute 0.010281 is 3.4% of average load 0.299756 LDB: TIME 851.988 LOAD: AVG 0.299756 MAX 0.326837 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.53 MB LDB: TIME 851.991 LOAD: AVG 0.299756 MAX 0.326837 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: TIME 851.994 LOAD: AVG 0.299756 MAX 0.316219 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3838.53 MB LDB: ============== END OF LOAD BALANCING =============== 851.997 LDB: =============== DONE WITH MIGRATION ================ 851.999 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 81.1476 239.669 -315.886 239.669 -599.112 -183.09 -315.886 -183.09 -587.163 GPRESSURE: 99500 24.2329 228.241 -228.817 241.589 -461.997 -360.683 -294.19 -74.2953 -637.203 PRESSAVG: 99500 83.0049 -35.7914 -12.6676 -35.7914 -26.4701 1.64477 -12.6676 1.64477 4.21304 GPRESSAVG: 99500 82.8544 -36.656 -11.29 -36.0643 -25.3512 -0.21738 -12.2598 2.20945 4.38649 TIMING: 99500 CPU: 851.662, 0.00857202/step Wall: 851.662, 0.00857202/step, 0.00119056 hours remaining, 3838.531250 MB of memory in use. ENERGY: 99500 1850.0399 10370.7886 6884.8938 81.1263 -67729.0757 -737.6564 0.0000 0.0000 22097.9817 -27181.9018 312.3304 -49279.8835 -26986.2733 309.6985 -368.3758 -358.3225 311152.3622 20.2493 20.6299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 141.029 -249.015 93.1106 -249.015 -265.169 206.567 93.1106 206.567 81.2797 GPRESSURE: 100000 209.109 -302.567 108.277 -23.4729 -292.993 179.237 -177.354 475.815 72.5373 PRESSAVG: 100000 95.5969 -64.5832 8.6992 -64.5832 -31.7006 16.1727 8.6992 16.1727 3.12519 GPRESSAVG: 100000 95.549 -64.4299 8.13368 -64.0145 -32.6506 17.2153 7.18235 15.6422 3.39404 TIMING: 100000 CPU: 855.896, 0.00846793/step Wall: 855.896, 0.00846793/step, 0 hours remaining, 3838.531250 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 1805.6329 10418.6753 6891.2128 85.1324 -67904.1087 -523.9717 0.0000 0.0000 22002.3213 -27225.1057 310.9783 -49227.4270 -27083.4404 309.9544 -14.2867 -3.7823 311784.5351 22.3405 22.0975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 857.699768 CPUTime: 857.699768 Memory: 3838.531250 MB End of program Application 7844508 resources: utime ~109401s, stime ~446s, Rss ~44992, inblocks ~112947, outblocks ~948770