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 nid01295 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0833731 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_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE mini.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 79.217 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil1.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil1.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil1 Info: RESTART FILENAME equil1 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1395849810 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 5120 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: 1.00863 Info: TIME FOR READING PDB FILE: 0.10703 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32301 ATOMS Info: 27060 BONDS Info: 37456 ANGLES Info: 44986 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25694 RIGID BONDS Info: 71209 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 = 188787 amu Info: TOTAL CHARGE = 6.7763e-06 e Info: MASS DENSITY = 0.951183 g/cm^3 Info: ATOM DENSITY = 0.0980049 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.25069 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000370026 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.193295 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 0.000204802 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 -0.0299051 -0.0274296 -0.000871224 Info: LARGEST PATCH (50) HAS 445 ATOMS Info: Startup phase 4 took 0.0246742 s, 3327.3 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 0.00690198 s, 3327.3 MB of memory in use Info: Startup phase 6 took 0.00588608 s, 3327.3 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0112669 s, 3327.3 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 0.00949883 s, 3327.3 MB of memory in use Info: Startup phase 9 took 0.000271082 s, 3327.3 MB of memory in use Info: Startup phase 10 took 8.29697e-05 s, 3327.3 MB of memory in use Info: Finished startup at 1.50361 s, 3327.3 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -1503.08 -47.7531 -44.867 -47.7531 -1546.63 -35.3797 -44.867 -35.3797 -355.53 GPRESSURE: 0 -1255.19 -75.3741 -39.4924 -64.0881 -1284.21 46.4268 -41.9662 39.3207 -745.678 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 173.7274 2129.2839 5537.2338 9.3518 -83390.6641 2339.8951 0.0000 0.0000 21807.1807 -51393.9915 308.2159 -73201.1721 -51389.9923 308.2159 -1135.0773 -1095.0253 329585.6008 -1135.0773 -1095.0253 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.62428 LDB: ============== END OF LOAD BALANCING =============== 1.62461 LDB: =============== DONE WITH MIGRATION ================ 1.62556 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.04979 LDB: Largest compute 806 load 0.101007 is 45.1% of average load 0.224077 LDB: Average compute 0.009212 is 4.1% of average load 0.224077 LDB: Partitioning computes with target load 0.022408 LDB: Partitioning compute 139 with load 0.048784 by 3 LDB: Partitioning compute 1378 with load 0.074203 by 4 LDB: Partitioning compute 1392 with load 0.028093 by 2 LDB: Partitioning compute 107 with load 0.050926 by 3 LDB: Partitioning compute 674 with load 0.082412 by 4 LDB: Partitioning compute 678 with load 0.024178 by 2 LDB: Partitioning compute 116 with load 0.050312 by 3 LDB: Partitioning compute 872 with load 0.083120 by 4 LDB: Partitioning compute 876 with load 0.023850 by 2 LDB: Partitioning compute 886 with load 0.024413 by 2 LDB: Partitioning compute 125 with load 0.029811 by 2 LDB: Partitioning compute 1070 with load 0.053133 by 3 LDB: Partitioning compute 103 with load 0.053751 by 3 LDB: Partitioning compute 586 with load 0.071145 by 4 LDB: Partitioning compute 600 with load 0.030839 by 2 LDB: Partitioning compute 102 with load 0.056653 by 3 LDB: Partitioning compute 564 with load 0.088734 by 4 LDB: Partitioning compute 578 with load 0.032504 by 2 LDB: Partitioning compute 159 with load 0.055164 by 3 LDB: Partitioning compute 1818 with load 0.080251 by 4 LDB: Partitioning compute 1822 with load 0.027635 by 2 LDB: Partitioning compute 1832 with load 0.027191 by 2 LDB: Partitioning compute 128 with load 0.023106 by 2 LDB: Partitioning compute 1136 with load 0.044837 by 3 LDB: Partitioning compute 165 with load 0.061194 by 3 LDB: Partitioning compute 1950 with load 0.079533 by 4 LDB: Partitioning compute 1964 with load 0.023987 by 2 LDB: Partitioning compute 91 with load 0.047632 by 3 LDB: Partitioning compute 322 with load 0.090784 by 5 LDB: Partitioning compute 326 with load 0.023302 by 2 LDB: Partitioning compute 336 with load 0.031026 by 2 LDB: Partitioning compute 129 with load 0.049409 by 3 LDB: Partitioning compute 1158 with load 0.091992 by 5 LDB: Partitioning compute 1172 with load 0.027614 by 2 LDB: Partitioning compute 110 with load 0.048263 by 3 LDB: Partitioning compute 740 with load 0.066618 by 3 LDB: Partitioning compute 87 with load 0.044528 by 2 LDB: Partitioning compute 234 with load 0.074082 by 4 LDB: Partitioning compute 248 with load 0.028927 by 2 LDB: Partitioning compute 112 with load 0.047134 by 3 LDB: Partitioning compute 784 with load 0.078531 by 4 LDB: Partitioning compute 131 with load 0.052896 by 3 LDB: Partitioning compute 1202 with load 0.077469 by 4 LDB: Partitioning compute 1216 with load 0.026328 by 2 LDB: Partitioning compute 114 with load 0.057635 by 3 LDB: Partitioning compute 828 with load 0.070881 by 4 LDB: Partitioning compute 832 with load 0.027348 by 2 LDB: Partitioning compute 842 with load 0.025424 by 2 LDB: Partitioning compute 108 with load 0.063087 by 3 LDB: Partitioning compute 696 with load 0.092217 by 5 LDB: Partitioning compute 700 with load 0.025515 by 2 LDB: Partitioning compute 710 with load 0.024660 by 2 LDB: Partitioning compute 136 with load 0.045467 by 3 LDB: Partitioning compute 1312 with load 0.072815 by 4 LDB: Partitioning compute 1316 with load 0.025667 by 2 LDB: Partitioning compute 1326 with load 0.023223 by 2 LDB: Partitioning compute 150 with load 0.052519 by 3 LDB: Partitioning compute 1620 with load 0.068560 by 4 LDB: Partitioning compute 157 with load 0.043004 by 2 LDB: Partitioning compute 1774 with load 0.070913 by 4 LDB: Partitioning compute 118 with load 0.048766 by 3 LDB: Partitioning compute 916 with load 0.067049 by 3 LDB: Partitioning compute 930 with load 0.023652 by 2 LDB: Partitioning compute 101 with load 0.056904 by 3 LDB: Partitioning compute 542 with load 0.085657 by 4 LDB: Partitioning compute 556 with load 0.030694 by 2 LDB: Partitioning compute 162 with load 0.046179 by 3 LDB: Partitioning compute 1884 with load 0.066082 by 3 LDB: Partitioning compute 122 with load 0.053373 by 3 LDB: Partitioning compute 1004 with load 0.085954 by 4 LDB: Partitioning compute 1008 with load 0.022532 by 2 LDB: Partitioning compute 1018 with load 0.026348 by 2 LDB: Partitioning compute 93 with load 0.054451 by 3 LDB: Partitioning compute 366 with load 0.070366 by 4 LDB: Partitioning compute 370 with load 0.025881 by 2 LDB: Partitioning compute 380 with load 0.028859 by 2 LDB: Partitioning compute 143 with load 0.060138 by 3 LDB: Partitioning compute 1466 with load 0.078565 by 4 LDB: Partitioning compute 1480 with load 0.029891 by 2 LDB: Partitioning compute 141 with load 0.058854 by 3 LDB: Partitioning compute 1422 with load 0.091723 by 5 LDB: Partitioning compute 1426 with load 0.024591 by 2 LDB: Partitioning compute 1436 with load 0.032797 by 2 LDB: Partitioning compute 164 with load 0.052365 by 3 LDB: Partitioning compute 1928 with load 0.081920 by 4 LDB: Partitioning compute 146 with load 0.026215 by 2 LDB: Partitioning compute 1532 with load 0.046578 by 3 LDB: Partitioning compute 88 with load 0.057165 by 3 LDB: Partitioning compute 256 with load 0.090019 by 5 LDB: Partitioning compute 260 with load 0.025773 by 2 LDB: Partitioning compute 270 with load 0.030988 by 2 LDB: Partitioning compute 148 with load 0.059632 by 3 LDB: Partitioning compute 1576 with load 0.076717 by 4 LDB: Partitioning compute 109 with load 0.047918 by 3 LDB: Partitioning compute 718 with load 0.066258 by 3 LDB: Partitioning compute 722 with load 0.024043 by 2 LDB: Partitioning compute 732 with load 0.025707 by 2 LDB: Partitioning compute 134 with load 0.065751 by 3 LDB: Partitioning compute 1268 with load 0.086792 by 4 LDB: Partitioning compute 1272 with load 0.027905 by 2 LDB: Partitioning compute 1282 with load 0.029539 by 2 LDB: Partitioning compute 130 with load 0.057294 by 3 LDB: Partitioning compute 1180 with load 0.081536 by 4 LDB: Partitioning compute 1184 with load 0.029621 by 2 LDB: Partitioning compute 1194 with load 0.028004 by 2 LDB: Partitioning compute 160 with load 0.050471 by 3 LDB: Partitioning compute 1840 with load 0.068795 by 4 LDB: Partitioning compute 151 with load 0.040921 by 2 LDB: Partitioning compute 1642 with load 0.061085 by 3 LDB: Partitioning compute 96 with load 0.060462 by 3 LDB: Partitioning compute 432 with load 0.092325 by 5 LDB: Partitioning compute 436 with load 0.028055 by 2 LDB: Partitioning compute 446 with load 0.033853 by 2 LDB: Partitioning compute 95 with load 0.061107 by 3 LDB: Partitioning compute 410 with load 0.094142 by 5 LDB: Partitioning compute 414 with load 0.027389 by 2 LDB: Partitioning compute 424 with load 0.032743 by 2 LDB: Partitioning compute 156 with load 0.048592 by 3 LDB: Partitioning compute 1752 with load 0.060801 by 3 LDB: Partitioning compute 137 with load 0.059717 by 3 LDB: Partitioning compute 1334 with load 0.082166 by 4 LDB: Partitioning compute 1348 with load 0.031359 by 2 LDB: Partitioning compute 117 with load 0.052068 by 3 LDB: Partitioning compute 894 with load 0.073789 by 4 LDB: Partitioning compute 898 with load 0.024191 by 2 LDB: Partitioning compute 158 with load 0.056866 by 3 LDB: Partitioning compute 1796 with load 0.084575 by 4 LDB: Partitioning compute 1800 with load 0.027766 by 2 LDB: Partitioning compute 115 with load 0.047029 by 3 LDB: Partitioning compute 850 with load 0.066131 by 3 LDB: Partitioning compute 854 with load 0.023199 by 2 LDB: Partitioning compute 864 with load 0.022768 by 2 LDB: Partitioning compute 123 with load 0.059783 by 3 LDB: Partitioning compute 1026 with load 0.086552 by 4 LDB: Partitioning compute 1030 with load 0.022852 by 2 LDB: Partitioning compute 1040 with load 0.024765 by 2 LDB: Partitioning compute 94 with load 0.035878 by 2 LDB: Partitioning compute 388 with load 0.066329 by 3 LDB: Partitioning compute 144 with load 0.053566 by 3 LDB: Partitioning compute 1488 with load 0.082075 by 4 LDB: Partitioning compute 1492 with load 0.024649 by 2 LDB: Partitioning compute 1502 with load 0.031102 by 2 LDB: Partitioning compute 104 with load 0.043817 by 2 LDB: Partitioning compute 608 with load 0.059912 by 3 LDB: Partitioning compute 622 with load 0.027152 by 2 LDB: Partitioning compute 89 with load 0.055532 by 3 LDB: Partitioning compute 278 with load 0.071610 by 4 LDB: Partitioning compute 282 with load 0.025836 by 2 LDB: Partitioning compute 292 with load 0.028139 by 2 LDB: Partitioning compute 86 with load 0.049643 by 3 LDB: Partitioning compute 212 with load 0.078142 by 4 LDB: Partitioning compute 216 with load 0.026973 by 2 LDB: Partitioning compute 226 with load 0.031939 by 2 LDB: Partitioning compute 167 with load 0.043142 by 2 LDB: Partitioning compute 1994 with load 0.056029 by 3 LDB: Partitioning compute 142 with load 0.053144 by 3 LDB: Partitioning compute 1444 with load 0.083719 by 4 LDB: Partitioning compute 1458 with load 0.027908 by 2 LDB: Partitioning compute 163 with load 0.045352 by 3 LDB: Partitioning compute 1906 with load 0.065374 by 3 LDB: Partitioning compute 100 with load 0.049137 by 3 LDB: Partitioning compute 520 with load 0.081324 by 4 LDB: Partitioning compute 534 with load 0.029573 by 2 LDB: Partitioning compute 149 with load 0.053864 by 3 LDB: Partitioning compute 1598 with load 0.080352 by 4 LDB: Partitioning compute 1602 with load 0.026266 by 2 LDB: Partitioning compute 135 with load 0.051087 by 3 LDB: Partitioning compute 1290 with load 0.067590 by 4 LDB: Partitioning compute 1294 with load 0.024279 by 2 LDB: Partitioning compute 1304 with load 0.028708 by 2 LDB: Partitioning compute 120 with load 0.056207 by 3 LDB: Partitioning compute 960 with load 0.094733 by 5 LDB: Partitioning compute 974 with load 0.027333 by 2 LDB: Partitioning compute 138 with load 0.055921 by 3 LDB: Partitioning compute 1356 with load 0.087960 by 4 LDB: Partitioning compute 1360 with load 0.027211 by 2 LDB: Partitioning compute 1370 with load 0.034064 by 2 LDB: Partitioning compute 154 with load 0.052376 by 3 LDB: Partitioning compute 1708 with load 0.081408 by 4 LDB: Partitioning compute 121 with load 0.063454 by 3 LDB: Partitioning compute 982 with load 0.089207 by 4 LDB: Partitioning compute 986 with load 0.027143 by 2 LDB: Partitioning compute 996 with load 0.030047 by 2 LDB: Partitioning compute 145 with load 0.051641 by 3 LDB: Partitioning compute 1510 with load 0.060239 by 3 LDB: Partitioning compute 1524 with load 0.029010 by 2 LDB: Partitioning compute 90 with load 0.043388 by 2 LDB: Partitioning compute 300 with load 0.054760 by 3 LDB: Partitioning compute 314 with load 0.022809 by 2 LDB: Partitioning compute 152 with load 0.050187 by 3 LDB: Partitioning compute 1664 with load 0.077157 by 4 LDB: Partitioning compute 1668 with load 0.022842 by 2 LDB: Partitioning compute 166 with load 0.052976 by 3 LDB: Partitioning compute 1972 with load 0.072034 by 4 LDB: Partitioning compute 97 with load 0.049305 by 3 LDB: Partitioning compute 454 with load 0.060318 by 3 LDB: Partitioning compute 468 with load 0.027625 by 2 LDB: Partitioning compute 153 with load 0.048199 by 3 LDB: Partitioning compute 1686 with load 0.063581 by 3 LDB: Partitioning compute 1690 with load 0.023288 by 2 LDB: Partitioning compute 113 with load 0.064191 by 3 LDB: Partitioning compute 806 with load 0.101007 by 5 LDB: Partitioning compute 810 with load 0.026626 by 2 LDB: Partitioning compute 820 with load 0.032011 by 2 LDB: Partitioning compute 111 with load 0.045390 by 3 LDB: Partitioning compute 762 with load 0.057892 by 3 LDB: Partitioning compute 766 with load 0.023451 by 2 LDB: Partitioning compute 776 with load 0.025786 by 2 LDB: Partitioning compute 132 with load 0.053791 by 3 LDB: Partitioning compute 1224 with load 0.078221 by 4 LDB: Partitioning compute 1228 with load 0.025868 by 2 LDB: Partitioning compute 1238 with load 0.031432 by 2 LDB: Partitioning compute 124 with load 0.064631 by 3 LDB: Partitioning compute 1048 with load 0.072172 by 4 LDB: Partitioning compute 1052 with load 0.024565 by 2 LDB: Partitioning compute 1062 with load 0.028548 by 2 LDB: Partitioning compute 133 with load 0.054914 by 3 LDB: Partitioning compute 1246 with load 0.092515 by 5 LDB: Partitioning compute 1250 with load 0.026175 by 2 LDB: Partitioning compute 1260 with load 0.031337 by 2 LDB: Partitioning compute 92 with load 0.065318 by 3 LDB: Partitioning compute 344 with load 0.091433 by 5 LDB: Partitioning compute 348 with load 0.025934 by 2 LDB: Partitioning compute 358 with load 0.034883 by 2 LDB: Partitioning compute 126 with load 0.049348 by 3 LDB: Partitioning compute 1092 with load 0.069222 by 4 LDB: Partitioning compute 1096 with load 0.022733 by 2 LDB: Partitioning compute 1106 with load 0.025477 by 2 LDB: Partitioning compute 105 with load 0.041298 by 2 LDB: Partitioning compute 630 with load 0.072927 by 4 LDB: Partitioning compute 147 with load 0.047317 by 3 LDB: Partitioning compute 1554 with load 0.088542 by 4 LDB: Partitioning compute 155 with load 0.050845 by 3 LDB: Partitioning compute 1730 with load 0.074649 by 4 LDB: Partitioning compute 140 with load 0.049765 by 3 LDB: Partitioning compute 1400 with load 0.072107 by 4 LDB: Partitioning compute 1414 with load 0.026119 by 2 LDB: Partitioning compute 99 with load 0.050286 by 3 LDB: Partitioning compute 498 with load 0.068187 by 4 LDB: Partitioning compute 512 with load 0.030042 by 2 LDB: Partitioning compute 98 with load 0.043823 by 2 LDB: Partitioning compute 476 with load 0.069483 by 4 LDB: Partitioning compute 490 with load 0.025341 by 2 LDB: Partitioning compute 84 with load 0.045634 by 3 LDB: Partitioning compute 168 with load 0.078376 by 4 LDB: Partitioning compute 182 with load 0.024626 by 2 LDB: Partitioning compute 119 with load 0.047839 by 3 LDB: Partitioning compute 938 with load 0.072754 by 4 LDB: Partitioning compute 106 with load 0.044681 by 2 LDB: Partitioning compute 652 with load 0.066494 by 3 LDB: Partitioning compute 656 with load 0.026715 by 2 LDB: Partitioning compute 127 with load 0.048900 by 3 LDB: Partitioning compute 1114 with load 0.043894 by 2 LDB: Partitioning compute 1118 with load 0.024907 by 2 LDB: Partitioning compute 1128 with load 0.028814 by 2 LDB: Partitioning compute 161 with load 0.050413 by 3 LDB: Partitioning compute 1862 with load 0.080486 by 4 LDB: Partitioning compute 85 with load 0.057406 by 3 LDB: Partitioning compute 190 with load 0.083349 by 4 LDB: Partitioning compute 194 with load 0.027971 by 2 LDB: Partitioning compute 204 with load 0.029622 by 2 LDB: Increased migratable compute count from 2352 to 2841 LDB: Largest unpartitionable compute is 0.015815 LDB: ============== END OF LOAD BALANCING =============== 2.05461 LDB: =============== DONE WITH MIGRATION ================ 2.05965 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0132073 s/step 0.0764308 days/ns 3327.3 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.16788 LDB: ============== END OF LOAD BALANCING =============== 2.16878 LDB: =============== DONE WITH MIGRATION ================ 2.16975 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.59279 LDB: Largest compute 3168 load 0.026306 is 11.8% of average load 0.223180 LDB: Average compute 0.007619 is 3.4% of average load 0.223180 LDB: TIME 2.595 LOAD: AVG 0.22318 MAX 0.422535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.3 MB LDB: TIME 2.6044 LOAD: AVG 0.22318 MAX 0.267601 PROXIES: TOTAL 1026 MAXPE 17 MAXPATCH 17 TorusLB MEM: 3327.3 MB LDB: ============== END OF LOAD BALANCING =============== 2.61186 LDB: =============== DONE WITH MIGRATION ================ 2.61706 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131844 s/step 0.0762986 days/ns 3357.3 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.98937 LDB: Largest compute 388 load 0.034936 is 12.2% of average load 0.286510 LDB: Average compute 0.009965 is 3.5% of average load 0.286510 LDB: TIME 2.99152 LOAD: AVG 0.28651 MAX 0.369052 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3369.3 MB LDB: TIME 2.99356 LOAD: AVG 0.28651 MAX 0.369052 PROXIES: TOTAL 1026 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3369.3 MB LDB: TIME 3.03625 LOAD: AVG 0.28651 MAX 0.302275 PROXIES: TOTAL 1155 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3369.3 MB LDB: ============== END OF LOAD BALANCING =============== 3.04073 LDB: =============== DONE WITH MIGRATION ================ 3.04369 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00928583 s/step 0.0537374 days/ns 3369.3 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.40426 LDB: Largest compute 2894 load 0.034973 is 11.9% of average load 0.292780 LDB: Average compute 0.010073 is 3.4% of average load 0.292780 LDB: TIME 3.40648 LOAD: AVG 0.29278 MAX 0.338303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3381.3 MB LDB: TIME 3.40785 LOAD: AVG 0.29278 MAX 0.338303 PROXIES: TOTAL 1155 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3381.3 MB LDB: TIME 3.42357 LOAD: AVG 0.29278 MAX 0.308861 PROXIES: TOTAL 1147 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3381.3 MB LDB: ============== END OF LOAD BALANCING =============== 3.42644 LDB: =============== DONE WITH MIGRATION ================ 3.42912 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00891297 s/step 0.0515797 days/ns 3381.3 MB memory Info: Benchmark time: 128 CPUs 0.00826425 s/step 0.0478255 days/ns 3387.3 MB memory Info: Benchmark time: 128 CPUs 0.00827385 s/step 0.0478811 days/ns 3387.3 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, 3538.059 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 3538.059 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -570.171 -90.2062 136.177 -90.2062 -729.129 -230.347 136.177 -230.347 668.641 GPRESSURE: 500 -280.927 -185.226 188.646 -286.672 -366.193 -199.44 132.691 -107.93 633.168 PRESSAVG: 500 -931.31 -78.9665 -52.2738 -78.9665 -953.526 -0.0862553 -52.2738 -0.0862553 -0.485299 GPRESSAVG: 500 -931.918 -80.1463 -52.9836 -77.7348 -953.992 -0.966686 -51.9017 -0.608807 0.44347 TIMING: 500 CPU: 4.84692, 0.00959661/step Wall: 4.84692, 0.00959661/step, 0.26524 hours remaining, 3538.058594 MB of memory in use. ENERGY: 500 1511.4579 8663.0247 6656.1198 71.0028 -72024.5699 290.9434 0.0000 0.0000 21856.4079 -32975.6135 308.9116 -54832.0214 -30969.2473 212.6936 -210.2199 -4.6508 316946.3095 -628.4402 -628.4889 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 0.005 seconds, 3586.059 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, 3586.059 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -232.048 -47.8141 -50.0702 -47.8141 -1347.52 -26.4651 -50.0702 -26.4651 333.879 GPRESSURE: 1000 -215.531 -166.543 -84.834 236.927 -1081.29 -74.6425 -32.4693 44.8974 270.84 PRESSAVG: 1000 -416.244 -74.3412 -21.5356 -74.3412 -629.891 -86.802 -21.5356 -86.802 -3.25625 GPRESSAVG: 1000 -415.936 -74.2292 -21.2223 -72.152 -631.417 -87.8685 -20.6916 -86.6935 -2.01914 TIMING: 1000 CPU: 9.47086, 0.00924788/step Wall: 9.47086, 0.00924788/step, 0.254317 hours remaining, 3586.058594 MB of memory in use. ENERGY: 1000 1841.0792 10003.7732 6861.0799 87.6214 -69019.8891 -283.2531 0.0000 0.0000 21977.9725 -28531.6160 310.6298 -50509.5885 -27831.6083 287.3593 -415.2301 -341.9935 316241.5226 -349.7970 -349.7905 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 0.058 seconds, 3598.059 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.002 seconds, 3598.059 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 177.45 2.26371 -251.36 2.26371 -114.579 -213.298 -251.36 -213.298 344.517 GPRESSURE: 1500 25.2796 -262.181 -257.14 -0.712212 107.971 -214.115 -148.607 -124.613 326.891 PRESSAVG: 1500 -263.114 24.3425 9.76752 24.3425 -428.506 -18.3302 9.76752 -18.3302 -6.04679 GPRESSAVG: 1500 -263.856 23.974 9.7118 24.1877 -429.29 -19.4897 8.15183 -18.6395 -5.94491 TIMING: 1500 CPU: 14.1996, 0.00945752/step Wall: 14.1996, 0.00945752/step, 0.258768 hours remaining, 3598.058594 MB of memory in use. ENERGY: 1500 1880.3390 10277.8756 6875.2961 89.9850 -67930.5752 -441.3639 0.0000 0.0000 22032.2354 -27216.2081 311.3967 -49248.4434 -26898.3423 305.3352 135.7960 153.3807 316057.4094 -232.5558 -233.0303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 17.7184 LDB: ============== END OF LOAD BALANCING =============== 17.7186 LDB: =============== DONE WITH MIGRATION ================ 17.7196 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.0974 LDB: Largest compute 98 load 0.037408 is 12.9% of average load 0.289717 LDB: Average compute 0.010000 is 3.5% of average load 0.289717 LDB: TIME 18.0997 LOAD: AVG 0.289717 MAX 0.368119 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3598.06 MB LDB: TIME 18.1018 LOAD: AVG 0.289717 MAX 0.368119 PROXIES: TOTAL 1147 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3598.06 MB LDB: TIME 18.1221 LOAD: AVG 0.289717 MAX 0.305667 PROXIES: TOTAL 1156 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3598.06 MB LDB: ============== END OF LOAD BALANCING =============== 18.1259 LDB: =============== DONE WITH MIGRATION ================ 18.1278 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, 3628.059 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3628.059 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 431.479 -433.581 194.229 -433.581 -528.085 182.033 194.229 182.033 -594.808 GPRESSURE: 2000 405.201 -498.978 140.184 -548.35 -431.74 -39.0399 163.887 290.004 -587.327 PRESSAVG: 2000 -183.772 -20.5615 31.5327 -20.5615 -353.106 19.4818 31.5327 19.4818 11.8626 GPRESSAVG: 2000 -183.689 -20.3909 31.9023 -21.0455 -354.181 20.4225 33.0398 17.6053 11.3666 TIMING: 2000 CPU: 18.6815, 0.00896377/step Wall: 18.6815, 0.00896377/step, 0.244014 hours remaining, 3628.058594 MB of memory in use. ENERGY: 2000 1934.2349 10249.6162 6978.2605 92.5224 -67756.9641 -462.2857 0.0000 0.0000 22000.1883 -26964.4276 310.9438 -48964.6159 -26794.8092 310.0420 -230.4713 -204.6220 315764.9399 -175.0051 -175.5008 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, 3652.059 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, 3652.059 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 224.297 145.201 244.953 145.201 112.52 -69.3896 244.953 -69.3896 809.79 GPRESSURE: 2500 161.265 234.268 140.884 8.24247 203.151 -110.665 236.72 -175.078 799.976 PRESSAVG: 2500 -92.5057 29.6801 -11.1181 29.6801 -222.26 -63.4331 -11.1181 -63.4331 -3.46845 GPRESSAVG: 2500 -92.0537 32.0218 -11.5484 30.2777 -222.592 -63.2538 -11.4216 -62.5459 -4.66625 TIMING: 2500 CPU: 22.9397, 0.00851635/step Wall: 22.9397, 0.00851636/step, 0.230651 hours remaining, 3652.058594 MB of memory in use. ENERGY: 2500 1947.3987 10482.8105 6914.1783 102.6633 -67748.0922 -539.8599 0.0000 0.0000 22015.0641 -26825.8372 311.1540 -48840.9013 -26634.4531 310.9538 382.2023 388.1305 315036.6216 -106.0782 -106.4373 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 0.009 seconds, 3664.188 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 -363.41 79.5594 139.474 79.5594 -695.45 -291.745 139.474 -291.745 112.923 GPRESSURE: 3000 -251.315 86.6587 25.3899 129.955 -517.819 -287.054 341.281 -302.684 -114.439 PRESSAVG: 3000 -105.246 23.2341 -3.77764 23.2341 -244.725 -56.9177 -3.77764 -56.9177 -2.61857 GPRESSAVG: 3000 -104.258 23.9479 -3.83687 23.3375 -244.151 -56.1953 -0.490449 -59.112 -3.52198 TIMING: 3000 CPU: 27.2267, 0.00857411/step Wall: 27.2267, 0.00857411/step, 0.231025 hours remaining, 3664.187500 MB of memory in use. ENERGY: 3000 1829.8014 10271.5504 6910.9282 78.4341 -67569.1366 -647.8598 0.0000 0.0000 21819.5330 -27306.7491 308.3905 -49126.2822 -27226.6053 311.2719 -315.3123 -294.5244 313950.1085 -117.5297 -117.3101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 31.4475 LDB: ============== END OF LOAD BALANCING =============== 31.4476 LDB: =============== DONE WITH MIGRATION ================ 31.4493 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.7953 LDB: Largest compute 1114 load 0.041073 is 14.0% of average load 0.292923 LDB: Average compute 0.010095 is 3.4% of average load 0.292923 LDB: TIME 31.7984 LOAD: AVG 0.292923 MAX 0.342054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3664.19 MB LDB: TIME 31.8007 LOAD: AVG 0.292923 MAX 0.342054 PROXIES: TOTAL 1156 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3664.19 MB LDB: TIME 31.8153 LOAD: AVG 0.292923 MAX 0.308981 PROXIES: TOTAL 1147 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3664.19 MB LDB: ============== END OF LOAD BALANCING =============== 31.8185 LDB: =============== DONE WITH MIGRATION ================ 31.8219 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.004 seconds, 3676.188 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 -271.359 -72.5769 178.267 -72.5769 -180.75 16.1795 178.267 16.1795 134.34 GPRESSURE: 3500 -163.605 -96.3866 25.75 -74.6292 -210.126 71.5819 31.0503 -143.879 216.051 PRESSAVG: 3500 -163.255 -49.1453 -41.7446 -49.1453 -235.466 12.4011 -41.7446 12.4011 14.7309 GPRESSAVG: 3500 -162.605 -51.8313 -41.6829 -49.0339 -235.065 12.0516 -44.5899 13.0206 14.4592 TIMING: 3500 CPU: 31.5284, 0.00860326/step Wall: 31.5284, 0.00860326/step, 0.230615 hours remaining, 3676.187500 MB of memory in use. ENERGY: 3500 1834.8374 10385.5071 6919.1981 82.9747 -67926.2779 -386.9595 0.0000 0.0000 22081.0378 -27009.6823 312.0865 -49090.7201 -26812.5721 310.5270 -105.9230 -52.5601 312842.1499 -127.9969 -127.7369 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, 3682.188 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 -309.125 51.8364 -72.0194 51.8364 -471.84 388.231 -72.0194 388.231 355.475 GPRESSURE: 4000 -447.184 147.33 -65.9966 -88.8791 -315.79 331.38 174.983 308.249 340.894 PRESSAVG: 4000 -211.194 -25.2094 -25.7127 -25.2094 -212.309 35.2137 -25.7127 35.2137 11.3085 GPRESSAVG: 4000 -212.648 -24.2106 -24.9846 -26.1058 -212.645 37.3861 -24.3 35.5243 10.7984 TIMING: 4000 CPU: 35.7796, 0.00850246/step Wall: 35.7796, 0.00850246/step, 0.226732 hours remaining, 3682.187500 MB of memory in use. ENERGY: 4000 1825.3408 10354.6718 6921.5939 88.6198 -67720.0915 -513.7103 0.0000 0.0000 21784.6129 -27258.9625 307.8969 -49043.5754 -27191.6370 310.5825 -141.8303 -140.6932 312708.4812 -137.3979 -138.1651 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 0.003 seconds, 3682.188 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 77.8676 -109.576 283.522 -109.576 -205.257 173.587 283.522 173.587 -233.819 GPRESSURE: 4500 -3.34932 -211.589 285.452 0.533294 -170.073 183.253 212.434 227.891 -28.3075 PRESSAVG: 4500 -84.3491 -64.3288 43.1562 -64.3288 -199.873 4.54262 43.1562 4.54262 8.90525 GPRESSAVG: 4500 -83.3174 -64.5141 42.4023 -63.2058 -200.389 4.09542 44.553 4.44529 8.72482 TIMING: 4500 CPU: 40.0154, 0.00847157/step Wall: 40.0154, 0.00847157/step, 0.224732 hours remaining, 3682.187500 MB of memory in use. ENERGY: 4500 1865.5631 10143.5283 6854.9340 89.3573 -67759.0043 -595.4081 0.0000 0.0000 22117.9154 -27283.1144 312.6077 -49401.0298 -27024.1121 309.4378 -120.4028 -67.2432 311665.1961 -91.7723 -91.6604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 45.0369 LDB: ============== END OF LOAD BALANCING =============== 45.037 LDB: =============== DONE WITH MIGRATION ================ 45.038 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.3754 LDB: Largest compute 1546 load 0.038878 is 13.2% of average load 0.295314 LDB: Average compute 0.010194 is 3.5% of average load 0.295314 LDB: TIME 45.3784 LOAD: AVG 0.295314 MAX 0.328993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.19 MB LDB: TIME 45.3799 LOAD: AVG 0.295314 MAX 0.328993 PROXIES: TOTAL 1147 MAXPE 15 MAXPATCH 19 RefineTorusLB MEM: 3682.19 MB LDB: TIME 45.3879 LOAD: AVG 0.295314 MAX 0.311564 PROXIES: TOTAL 1142 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3682.19 MB LDB: ============== END OF LOAD BALANCING =============== 45.3905 LDB: =============== DONE WITH MIGRATION ================ 45.3934 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 0.022 seconds, 3700.188 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 -257.85 230.776 5.87372 230.776 -71.081 371.937 5.87372 371.937 204.618 GPRESSURE: 5000 -350.173 200.395 19.5766 208.145 -13.6818 388.651 -80.2712 229.76 216.444 PRESSAVG: 5000 -114.775 -9.20148 49.1772 -9.20148 -161.39 18.5361 49.1772 18.5361 -8.76522 GPRESSAVG: 5000 -114.609 -9.00641 47.4693 -9.10827 -162.446 18.3676 48.4701 18.3592 -8.68096 TIMING: 5000 CPU: 44.2787, 0.00852658/step Wall: 44.2787, 0.00852658/step, 0.225007 hours remaining, 3700.187500 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 1915.0640 10332.8146 6885.9566 84.2003 -67991.5718 -359.5475 0.0000 0.0000 21813.0646 -27320.0191 308.2990 -49133.0838 -27208.6026 309.8429 -41.4375 -49.1368 311182.5277 -94.9769 -95.2455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -354.144 88.7885 -326.968 88.7885 48.3532 -116.289 -326.968 -116.289 146.922 GPRESSURE: 5500 -209.131 31.2497 -262.135 162.523 203.72 -130.21 -415.491 4.64165 -108.93 PRESSAVG: 5500 -136.984 -15.6384 2.81284 -15.6384 -127.134 -12.2706 2.81284 -12.2706 -3.08065 GPRESSAVG: 5500 -137.657 -18.9365 1.34482 -14.7613 -126.646 -11.8308 0.477427 -11.8771 -2.64762 TIMING: 5500 CPU: 48.5679, 0.00857847/step Wall: 48.5679, 0.00857847/step, 0.225185 hours remaining, 3712.187500 MB of memory in use. ENERGY: 5500 1867.4912 10324.0437 6878.4476 82.3355 -67780.1937 -465.3338 0.0000 0.0000 21920.8906 -27172.3188 309.8230 -49093.2094 -26964.0371 309.8400 -52.9561 -38.1137 312916.9523 -89.0664 -88.9833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 -192.999 -109.713 -49.3462 -109.713 -386.572 -275.113 -49.3462 -275.113 8.17702 GPRESSURE: 6000 -256.731 -179.035 11.7922 -66.5593 -323.312 -196.402 -47.9396 -83.0333 -6.74252 PRESSAVG: 6000 -63.3436 -71.5714 -25.3363 -71.5714 -202.813 -21.0321 -25.3363 -21.0321 4.70755 GPRESSAVG: 6000 -62.6415 -71.1544 -26.4871 -71.726 -203.968 -19.2361 -25.1762 -22.3546 5.09733 TIMING: 6000 CPU: 52.7623, 0.00838886/step Wall: 52.7623, 0.00838886/step, 0.219043 hours remaining, 3718.187500 MB of memory in use. ENERGY: 6000 1880.6761 10357.1337 6943.8582 86.0844 -67555.0246 -627.6279 0.0000 0.0000 21948.7381 -26966.1620 310.2166 -48914.9001 -26714.4362 309.8100 -190.4646 -195.5949 312940.9336 -87.1497 -87.1707 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 -685.697 -169.191 336.537 -169.191 -606.776 36.4193 336.537 36.4193 -581.678 GPRESSURE: 6500 -775.96 -82.2265 225.427 -308.386 -622.26 211.297 405.648 96.4501 -475.8 PRESSAVG: 6500 -27.4882 -76.4893 30.141 -76.4893 -98.6757 28.4981 30.141 28.4981 8.1412 GPRESSAVG: 6500 -28.3827 -77.7593 29.3834 -76.2639 -100.258 28.0915 30.7159 29.4081 8.95438 TIMING: 6500 CPU: 56.9664, 0.00840804/step Wall: 56.9664, 0.00840804/step, 0.218375 hours remaining, 3724.187500 MB of memory in use. ENERGY: 6500 1868.9171 10369.2299 6887.0796 94.8860 -67709.7898 -602.9983 0.0000 0.0000 21842.5240 -27250.1516 308.7154 -49092.6756 -27201.0294 311.2117 -624.7169 -624.6733 312449.8999 -39.3409 -39.8953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 58.6172 LDB: ============== END OF LOAD BALANCING =============== 58.6174 LDB: =============== DONE WITH MIGRATION ================ 58.6183 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.9543 LDB: Largest compute 98 load 0.039394 is 13.4% of average load 0.294409 LDB: Average compute 0.010161 is 3.5% of average load 0.294409 LDB: TIME 58.9574 LOAD: AVG 0.294409 MAX 0.324595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.19 MB LDB: TIME 58.9592 LOAD: AVG 0.294409 MAX 0.324595 PROXIES: TOTAL 1142 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3724.19 MB LDB: TIME 58.9648 LOAD: AVG 0.294409 MAX 0.310606 PROXIES: TOTAL 1136 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3724.19 MB LDB: ============== END OF LOAD BALANCING =============== 58.9667 LDB: =============== DONE WITH MIGRATION ================ 58.9697 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 44.0369 153.09 -155.257 153.09 164.584 98.7114 -155.257 98.7114 -474.149 GPRESSURE: 7000 -46.1217 260.606 5.90141 101.591 262.688 138.52 -176.646 258.784 -390.453 PRESSAVG: 7000 -23.9459 -27.427 50.4841 -27.427 -111.404 -15.7887 50.4841 -15.7887 -12.1364 GPRESSAVG: 7000 -25.4053 -26.3936 51.1147 -26.0066 -113.852 -16.3901 50.2166 -13.4964 -10.4411 TIMING: 7000 CPU: 61.5161, 0.00909946/step Wall: 61.5161, 0.00909946/step, 0.235069 hours remaining, 3724.187500 MB of memory in use. ENERGY: 7000 1866.2358 10249.7604 6824.7897 77.6182 -67508.5682 -656.4774 0.0000 0.0000 21998.4159 -27148.2256 310.9187 -49146.6415 -26957.1087 310.3801 -88.5094 -57.9623 311722.1227 -49.1620 -49.8995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 -627.448 -60.6148 110.531 -60.6148 -439.902 -105.947 110.531 -105.947 -860.465 GPRESSURE: 7500 -811.752 -245.356 136.156 49.0638 -455.508 -19.6315 -39.3191 -117.078 -639.113 PRESSAVG: 7500 -132.094 -80.2805 -8.12891 -80.2805 -116.188 21.796 -8.12891 21.796 -3.24138 GPRESSAVG: 7500 -133.114 -81.8392 -9.79766 -81.0377 -115.746 22.5136 -7.5317 23.4115 -3.14699 TIMING: 7500 CPU: 65.7353, 0.0084384/step Wall: 65.7353, 0.0084384/step, 0.21682 hours remaining, 3724.187500 MB of memory in use. ENERGY: 7500 1910.4525 10339.9155 6875.1885 89.7170 -67399.5658 -855.8421 0.0000 0.0000 21980.5889 -27059.5456 310.6668 -49040.1345 -26762.4213 309.7589 -642.6050 -635.4576 312124.6337 -83.8413 -84.0024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8000 TO 310 KELVIN. PRESSURE: 8000 -556.757 136.107 -160.796 136.107 -261.818 75.0529 -160.796 75.0529 217.961 GPRESSURE: 8000 -348.54 17.4901 -110.494 -28.8783 -202.221 3.27389 -197.995 -13.0317 119.131 PRESSAVG: 8000 6.47183 -15.5246 -32.8318 -15.5246 -154.935 38.1251 -32.8318 38.1251 10.0457 GPRESSAVG: 8000 8.24299 -16.4206 -32.2051 -13.848 -154.247 38.9297 -33.8184 40.422 11.268 TIMING: 8000 CPU: 69.9667, 0.00846278/step Wall: 69.9667, 0.00846278/step, 0.216271 hours remaining, 3724.187500 MB of memory in use. ENERGY: 8000 1880.5120 10315.8255 6871.6087 93.6889 -67754.3490 -595.7048 0.0000 0.0000 22029.3698 -27159.0489 311.3562 -49188.4187 -26888.8354 309.7260 -200.2047 -143.8766 311825.3745 -46.1393 -44.9120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 72.463 LDB: ============== END OF LOAD BALANCING =============== 72.4632 LDB: =============== DONE WITH MIGRATION ================ 72.465 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.8029 LDB: Largest compute 1546 load 0.040006 is 13.6% of average load 0.295088 LDB: Average compute 0.010175 is 3.4% of average load 0.295088 LDB: TIME 72.8061 LOAD: AVG 0.295088 MAX 0.324991 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.19 MB LDB: TIME 72.8077 LOAD: AVG 0.295088 MAX 0.324991 PROXIES: TOTAL 1136 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3724.19 MB LDB: TIME 72.8126 LOAD: AVG 0.295088 MAX 0.311229 PROXIES: TOTAL 1136 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3724.19 MB LDB: ============== END OF LOAD BALANCING =============== 72.8146 LDB: =============== DONE WITH MIGRATION ================ 72.8174 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 -219.242 -134.823 120.095 -134.823 -165.435 -303.069 120.095 -303.069 -241.811 GPRESSURE: 8500 -205.399 -180.227 17.4804 -74.0117 -153.543 -293.245 214.108 -223.59 -211.7 PRESSAVG: 8500 -55.1994 -62.4878 -20.3597 -62.4878 -119.136 39.1688 -20.3597 39.1688 -7.1922 GPRESSAVG: 8500 -54.067 -64.8136 -18.6842 -62.982 -119.219 39.6062 -22.5872 40.9919 -8.53233 TIMING: 8500 CPU: 74.1787, 0.00842399/step Wall: 74.1787, 0.00842399/step, 0.21411 hours remaining, 3730.187500 MB of memory in use. ENERGY: 8500 1892.6390 10254.6146 6833.4647 78.5767 -67756.3894 -526.7218 0.0000 0.0000 21923.7593 -27300.0569 309.8636 -49223.8162 -27051.3117 310.7206 -208.8293 -190.2142 311735.5131 -60.5091 -60.6060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 580.391 183.508 -61.9584 183.508 -151.101 207.175 -61.9584 207.175 538.669 GPRESSURE: 9000 529.738 196.764 -48.5131 191.324 -35.2119 259.409 -105.165 164.926 525.432 PRESSAVG: 9000 -120.837 5.58937 -6.93578 5.58937 -60.004 14.2014 -6.93578 14.2014 -13.2368 GPRESSAVG: 9000 -119.767 4.66899 -6.00391 2.71321 -61.2354 14.7893 -6.38583 14.3428 -14.0998 TIMING: 9000 CPU: 78.3621, 0.00836693/step Wall: 78.3621, 0.00836693/step, 0.211497 hours remaining, 3730.187500 MB of memory in use. ENERGY: 9000 1870.2303 10432.3029 6872.3196 89.8991 -67839.2884 -378.4043 0.0000 0.0000 21931.2089 -27021.7318 309.9689 -48952.9408 -26871.0900 309.6408 322.6531 339.9860 311963.9900 -64.6927 -65.0339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 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 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 543.876 -242.728 -483.667 -242.728 216.484 -18.7987 -483.667 -18.7987 78.2058 GPRESSURE: 9500 596.756 -289.177 -263.706 -247.746 218.62 91.1797 -530.497 45.4432 -22.9776 PRESSAVG: 9500 -75.9877 -45.9482 50.1835 -45.9482 -34.0139 88.1478 50.1835 88.1478 -16.9234 GPRESSAVG: 9500 -76.0276 -44.2319 51.5575 -49.3095 -34.6095 87.0083 49.5433 88.4055 -16.5643 TIMING: 9500 CPU: 82.5876, 0.00845085/step Wall: 82.5876, 0.00845085/step, 0.212445 hours remaining, 3730.187500 MB of memory in use. ENERGY: 9500 1822.5384 10327.0099 6901.6513 83.1317 -67954.9878 -472.2160 0.0000 0.0000 21900.2299 -27392.6426 309.5310 -49292.8725 -27356.3061 311.4823 279.5219 264.1329 311310.6797 -42.3083 -42.4005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 85.9001 LDB: ============== END OF LOAD BALANCING =============== 85.9002 LDB: =============== DONE WITH MIGRATION ================ 85.9012 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.2364 LDB: Largest compute 1546 load 0.042557 is 14.4% of average load 0.295968 LDB: Average compute 0.010224 is 3.5% of average load 0.295968 LDB: TIME 86.2387 LOAD: AVG 0.295968 MAX 0.32936 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.19 MB LDB: TIME 86.2411 LOAD: AVG 0.295968 MAX 0.32936 PROXIES: TOTAL 1136 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3730.19 MB LDB: TIME 86.2458 LOAD: AVG 0.295968 MAX 0.311925 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3730.19 MB LDB: ============== END OF LOAD BALANCING =============== 86.2478 LDB: =============== DONE WITH MIGRATION ================ 86.2507 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 -257.188 -179.649 -66.0745 -179.649 652.688 -172.395 -66.0745 -172.395 403.918 GPRESSURE: 10000 -126.338 -204.748 -16.131 -278.709 687.891 -130.904 -167.892 -96.8049 398.354 PRESSAVG: 10000 -120.942 -26.3703 4.87314 -26.3703 -101.277 -11.9593 4.87314 -11.9593 1.27207 GPRESSAVG: 10000 -121.057 -27.0392 4.97284 -25.6188 -100.821 -11.7151 3.36738 -9.78073 1.98913 TIMING: 10000 CPU: 86.7825, 0.0083899/step Wall: 86.7825, 0.0083899/step, 0.209748 hours remaining, 3736.320312 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 1886.3913 10302.5549 6806.2983 85.1719 -67539.7668 -778.5972 0.0000 0.0000 21992.9217 -27245.0260 310.8411 -49237.9477 -27119.6414 309.8430 266.4724 319.9690 310768.3290 -73.6491 -73.2963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 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 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 130.711 -262.671 54.6295 -262.671 -175.966 389.141 54.6295 389.141 137.502 GPRESSURE: 10500 190.098 -202.184 -141.575 -383.196 -220.227 315.193 95.4069 334.986 107.188 PRESSAVG: 10500 -74.5524 -73.2562 -35.4585 -73.2562 -84.9239 50.9712 -35.4585 50.9712 13.0421 GPRESSAVG: 10500 -72.6138 -75.7584 -35.5566 -71.9452 -85.2256 50.4352 -35.8927 49.6843 11.2265 TIMING: 10500 CPU: 91.0515, 0.00853793/step Wall: 91.0515, 0.00853793/step, 0.212262 hours remaining, 3736.320312 MB of memory in use. ENERGY: 10500 1823.2582 10290.2497 6828.1876 87.4248 -67498.3943 -643.8476 0.0000 0.0000 21867.7590 -27245.3626 309.0721 -49113.1217 -27152.9125 310.9667 30.7489 25.6861 311381.5922 -48.8114 -48.8710 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 377.686 179.58 158.228 179.58 365.39 -346.717 158.228 -346.717 826.906 GPRESSURE: 11000 229.262 -56.5778 167.229 153.556 520.33 -171.535 46.8298 -261.719 878.691 PRESSAVG: 11000 -98.7403 -127.57 -35.3852 -127.57 -102.495 24.8925 -35.3852 24.8925 13.2146 GPRESSAVG: 11000 -98.4891 -126.614 -34.8686 -127.55 -102.894 24.77 -35.8489 23.8671 12.0509 TIMING: 11000 CPU: 95.2879, 0.0084729/step Wall: 95.2879, 0.0084729/step, 0.209469 hours remaining, 3736.320312 MB of memory in use. ENERGY: 11000 1842.2074 10333.6213 6907.6407 85.1185 -67737.7997 -543.8924 0.0000 0.0000 22027.5405 -27085.5635 311.3304 -49113.1040 -26861.7090 310.3028 523.3274 542.7612 310998.0825 -62.6735 -63.1109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 99.4744 LDB: ============== END OF LOAD BALANCING =============== 99.4745 LDB: =============== DONE WITH MIGRATION ================ 99.4755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.8127 LDB: Largest compute 3195 load 0.041176 is 13.9% of average load 0.295637 LDB: Average compute 0.010210 is 3.5% of average load 0.295637 LDB: TIME 99.8152 LOAD: AVG 0.295637 MAX 0.331702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.32 MB LDB: TIME 99.8177 LOAD: AVG 0.295637 MAX 0.331702 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3736.32 MB LDB: TIME 99.8245 LOAD: AVG 0.295637 MAX 0.311717 PROXIES: TOTAL 1126 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3736.32 MB LDB: ============== END OF LOAD BALANCING =============== 99.8267 LDB: =============== DONE WITH MIGRATION ================ 99.8292 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 -759.058 -289.204 -50.2277 -289.204 -856.024 459.133 -50.2277 459.133 -305.499 GPRESSURE: 11500 -653.324 -275.505 -3.60503 -178.356 -773.085 435.267 -76.9155 544.348 -385.449 PRESSAVG: 11500 -153.113 -71.607 11.5714 -71.607 -117.308 -2.79021 11.5714 -2.79021 7.60112 GPRESSAVG: 11500 -151.374 -72.144 11.6033 -69.2894 -116.337 -0.473977 10.3292 -3.49689 8.64779 TIMING: 11500 CPU: 99.5354, 0.00849503/step Wall: 99.5354, 0.00849503/step, 0.208836 hours remaining, 3742.320312 MB of memory in use. ENERGY: 11500 1844.2344 10441.7771 6953.6654 98.0442 -67573.9853 -653.8076 0.0000 0.0000 21988.4102 -26901.6617 310.7773 -48890.0719 -26641.3501 309.5682 -640.1934 -603.9528 312428.5186 -87.6065 -86.3544 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 147.303 -313.991 73.2825 -313.991 -26.6113 496.838 73.2825 496.838 45.8527 GPRESSURE: 12000 139.436 -332.073 90.695 -263.841 -60.949 622.12 -72.2659 383.498 111.226 PRESSAVG: 12000 -134.572 -89.5575 19.6738 -89.5575 -146.847 94.2776 19.6738 94.2776 2.13884 GPRESSAVG: 12000 -134.437 -88.2642 22.2394 -89.2249 -146.46 96.2173 18.658 95.325 2.07825 TIMING: 12000 CPU: 103.732, 0.00839248/step Wall: 103.732, 0.00839248/step, 0.20515 hours remaining, 3742.320312 MB of memory in use. ENERGY: 12000 1864.4778 10418.5746 6888.9998 90.1967 -67643.9555 -479.2503 0.0000 0.0000 21942.2667 -26918.6903 310.1251 -48860.9569 -26779.4390 311.8321 55.5147 63.2374 311311.0595 -93.0933 -92.9394 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 -20.4174 -140.16 -413.533 -140.16 -712.546 54.0834 -413.533 54.0834 -409.352 GPRESSURE: 12500 -32.398 -69.3683 -324.493 -101.423 -444.661 49.5334 -294.076 141.243 -599.774 PRESSAVG: 12500 18.5298 -48.0061 -12.1806 -48.0061 -52.9296 60.5494 -12.1806 60.5494 8.18781 GPRESSAVG: 12500 19.3093 -45.6704 -12.9504 -48.1984 -52.0679 61.2952 -13.0987 63.438 7.07232 TIMING: 12500 CPU: 107.966, 0.00846849/step Wall: 107.966, 0.00846848/step, 0.205831 hours remaining, 3742.320312 MB of memory in use. ENERGY: 12500 1805.2289 10314.1715 6839.6354 90.3946 -67691.0484 -774.8048 0.0000 0.0000 21943.0037 -27473.4191 310.1356 -49416.4227 -27418.9774 311.0915 -380.7720 -358.9445 310429.4873 -8.7373 -8.5621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 113.028 LDB: ============== END OF LOAD BALANCING =============== 113.028 LDB: =============== DONE WITH MIGRATION ================ 113.029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 113.367 LDB: Largest compute 3195 load 0.041841 is 14.1% of average load 0.296152 LDB: Average compute 0.010233 is 3.5% of average load 0.296152 LDB: TIME 113.37 LOAD: AVG 0.296152 MAX 0.323948 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.32 MB LDB: TIME 113.371 LOAD: AVG 0.296152 MAX 0.323948 PROXIES: TOTAL 1126 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3742.32 MB LDB: TIME 113.376 LOAD: AVG 0.296152 MAX 0.312081 PROXIES: TOTAL 1124 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3742.32 MB LDB: ============== END OF LOAD BALANCING =============== 113.378 LDB: =============== DONE WITH MIGRATION ================ 113.381 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 REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 -256.257 -348.938 594.596 -348.938 22.7479 267.447 594.596 267.447 -200.448 GPRESSURE: 13000 -214.638 -295.164 500.516 -230.95 60.5025 160.622 469.108 253.259 -257.217 PRESSAVG: 13000 97.2374 -83.3873 49.8796 -83.3873 25.0808 111.717 49.8796 111.717 -7.48129 GPRESSAVG: 13000 95.7565 -84.0719 48.7343 -85.4077 24.0228 114.07 49.7397 109.547 -9.044 TIMING: 13000 CPU: 112.243, 0.0085548/step Wall: 112.243, 0.0085548/step, 0.206741 hours remaining, 3748.320312 MB of memory in use. ENERGY: 13000 1903.3469 10477.8785 6921.4623 85.4017 -67798.1499 -606.1953 0.0000 0.0000 22081.0648 -26935.1910 312.0869 -49016.2559 -26699.3623 310.2885 -144.6523 -137.1174 310164.4246 38.2790 36.9118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 -78.6043 88.6779 -127.701 88.6779 -5.71226 -76.4053 -127.701 -76.4053 657.929 GPRESSURE: 13500 149.252 -17.4551 -111.482 291.677 -106.235 46.3802 40.5216 8.75149 586.804 PRESSAVG: 13500 7.80704 -12.6786 50.4234 -12.6786 -66.9093 54.4462 50.4234 54.4462 0.140918 GPRESSAVG: 13500 8.37844 -13.3003 50.4884 -12.9334 -68.41 55.7815 52.8482 53.5619 2.3193 TIMING: 13500 CPU: 116.434, 0.00838075/step Wall: 116.434, 0.00838075/step, 0.201371 hours remaining, 3754.320312 MB of memory in use. ENERGY: 13500 1829.7785 10380.7489 6876.7286 89.7428 -67615.6614 -740.6136 0.0000 0.0000 21953.8819 -27225.3944 310.2893 -49179.2763 -27149.2893 311.4121 191.2041 209.9402 309758.1606 -19.6538 -19.2374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 -0.402492 -613.286 321.483 -613.286 -409.523 5.57685 321.483 5.57685 -11.1179 GPRESSURE: 14000 6.72885 -632.801 318.238 -583.311 -383.435 -57.4434 260.507 -24.788 120.87 PRESSAVG: 14000 -40.2197 -62.1566 92.1214 -62.1566 -70.4843 67.5806 92.1214 67.5806 -12.8754 GPRESSAVG: 14000 -40.1833 -60.5945 91.6983 -61.9679 -68.0536 68.2346 93.3041 67.4973 -13.1873 TIMING: 14000 CPU: 120.684, 0.00850101/step Wall: 120.684, 0.00850101/step, 0.20308 hours remaining, 3760.320312 MB of memory in use. ENERGY: 14000 1885.1427 10433.1510 6840.5270 90.9663 -67981.5760 -537.8187 0.0000 0.0000 21990.8419 -27278.7659 310.8117 -49269.6078 -27040.7634 310.8252 -140.3478 -85.2789 310483.7726 -41.1931 -40.4747 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 -297.982 84.4605 136.632 84.4605 -467.496 518.691 136.632 518.691 32.6737 GPRESSURE: 14500 -129.006 122.052 186.489 0.24318 -407.622 517.699 190.653 460.21 -62.7868 PRESSAVG: 14500 -62.5615 -51.8351 59.884 -51.8351 -61.377 -19.2586 59.884 -19.2586 18.9384 GPRESSAVG: 14500 -61.4806 -50.8461 61.3437 -52.1319 -60.1773 -19.8459 60.9522 -19.0655 18.0709 TIMING: 14500 CPU: 124.939, 0.00851046/step Wall: 124.939, 0.00851046/step, 0.202123 hours remaining, 3766.320312 MB of memory in use. ENERGY: 14500 1853.6052 10257.7188 6928.9794 78.6066 -67650.2264 -826.5596 0.0000 0.0000 21884.0528 -27473.8232 309.3024 -49357.8761 -27323.8129 309.4280 -244.2683 -199.8050 310352.4165 -35.0000 -34.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 126.592 LDB: ============== END OF LOAD BALANCING =============== 126.592 LDB: =============== DONE WITH MIGRATION ================ 126.593 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.932 LDB: Largest compute 3195 load 0.044381 is 15.0% of average load 0.296641 LDB: Average compute 0.010261 is 3.5% of average load 0.296641 LDB: TIME 126.935 LOAD: AVG 0.296641 MAX 0.324622 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.32 MB LDB: TIME 126.938 LOAD: AVG 0.296641 MAX 0.324622 PROXIES: TOTAL 1124 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.32 MB LDB: TIME 126.943 LOAD: AVG 0.296641 MAX 0.312967 PROXIES: TOTAL 1122 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.32 MB LDB: ============== END OF LOAD BALANCING =============== 126.945 LDB: =============== DONE WITH MIGRATION ================ 126.947 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 -98.4491 116.007 -226.971 116.007 -473.364 36.2137 -226.971 36.2137 -816.464 GPRESSURE: 15000 -31.5631 53.0851 -215.381 172.413 -505.595 106.953 -112.482 -28.322 -825.834 PRESSAVG: 15000 -153.754 -25.0632 85.618 -25.0632 -137.253 2.81221 85.618 2.81221 0.986746 GPRESSAVG: 15000 -153.636 -26.9003 83.6281 -26.477 -138.935 3.04165 86.2683 1.94831 -0.433828 TIMING: 15000 CPU: 129.168, 0.00845615/step Wall: 129.168, 0.00845615/step, 0.199659 hours remaining, 3766.320312 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 1885.1270 10297.4850 6829.9010 74.3968 -67854.0308 -572.4678 0.0000 0.0000 21894.0046 -27445.5842 309.4430 -49339.5889 -27311.4067 309.4441 -462.7592 -454.3307 312017.4461 -96.6734 -97.6683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -892.741 -175.055 135.571 -175.055 -128.459 -303.027 135.571 -303.027 -907.901 GPRESSURE: 15500 -651.997 -214.4 37.6311 -259.4 -213.823 -100.894 107.899 -326.695 -1019.06 PRESSAVG: 15500 -123.895 -11.5048 38.6224 -11.5048 -157.099 -35.7013 38.6224 -35.7013 0.706644 GPRESSAVG: 15500 -123.329 -13.8989 36.2755 -12.7923 -155.865 -34.5534 38.2144 -36.0279 0.314892 TIMING: 15500 CPU: 133.371, 0.0084071/step Wall: 133.371, 0.0084071/step, 0.197333 hours remaining, 3766.320312 MB of memory in use. ENERGY: 15500 1942.1336 10227.6562 6842.5254 89.4697 -67808.6238 -676.2087 0.0000 0.0000 21933.4945 -27449.5531 310.0012 -49383.0476 -27245.4348 309.4258 -643.0336 -628.2928 310379.6496 -93.4292 -92.9596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 -302.341 125.938 173.336 125.938 -82.9156 -157.261 173.336 -157.261 -12.8453 GPRESSURE: 16000 -182.034 118.12 51.2422 121.865 -58.5592 -289.535 107.996 -62.6648 5.59785 PRESSAVG: 16000 -82.5605 -33.9093 31.4248 -33.9093 18.7121 -41.534 31.4248 -41.534 -5.16995 GPRESSAVG: 16000 -82.7583 -31.9523 30.504 -34.9761 16.049 -44.4223 31.9674 -42.6185 -5.80946 TIMING: 16000 CPU: 137.615, 0.00848731/step Wall: 137.615, 0.00848731/step, 0.198037 hours remaining, 3766.320312 MB of memory in use. ENERGY: 16000 1877.9053 10351.9332 6876.1909 81.7005 -67989.5896 -520.2862 0.0000 0.0000 21980.1192 -27342.0268 310.6601 -49322.1460 -27151.2970 309.4326 -132.7006 -78.3318 309798.6979 -23.0061 -24.1729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 140.109 LDB: ============== END OF LOAD BALANCING =============== 140.109 LDB: =============== DONE WITH MIGRATION ================ 140.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 140.446 LDB: Largest compute 1114 load 0.041846 is 14.1% of average load 0.295858 LDB: Average compute 0.010241 is 3.5% of average load 0.295858 LDB: TIME 140.449 LOAD: AVG 0.295858 MAX 0.318947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.32 MB LDB: TIME 140.451 LOAD: AVG 0.295858 MAX 0.318947 PROXIES: TOTAL 1122 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.32 MB LDB: TIME 140.454 LOAD: AVG 0.295858 MAX 0.312083 PROXIES: TOTAL 1120 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.32 MB LDB: ============== END OF LOAD BALANCING =============== 140.457 LDB: =============== DONE WITH MIGRATION ================ 140.459 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 -531.867 -193.695 -29.1585 -193.695 -174.825 -447.913 -29.1585 -447.913 314.521 GPRESSURE: 16500 -487.712 -106.586 -80.4396 41.6559 -150.375 -425.471 89.7442 -285.373 298.506 PRESSAVG: 16500 -77.6464 -53.9631 5.95725 -53.9631 9.82543 -30.2996 5.95725 -30.2996 -10.4595 GPRESSAVG: 16500 -80.267 -51.774 7.31455 -51.4674 10.5689 -28.2155 8.09248 -33.3498 -10.215 TIMING: 16500 CPU: 141.857, 0.00848505/step Wall: 141.857, 0.00848505/step, 0.196806 hours remaining, 3766.320312 MB of memory in use. ENERGY: 16500 1868.3591 10258.8866 6855.9906 84.7915 -67778.0531 -691.0851 0.0000 0.0000 22046.4427 -27354.6677 311.5975 -49401.1104 -27135.8316 310.0946 -130.7238 -113.1936 309811.5422 -26.0935 -26.6377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -204.919 280.067 -647.374 280.067 276.813 40.0587 -647.374 40.0587 651.908 GPRESSURE: 17000 -155.224 380.795 -582.834 182.465 328.768 -23.8156 -258.462 110.697 560.898 PRESSAVG: 17000 -87.3918 -95.4898 -58.5811 -95.4898 84.521 -101.474 -58.5811 -101.474 16.3982 GPRESSAVG: 17000 -87.5571 -95.7303 -58.6795 -96.4823 86.2188 -103.253 -55.3343 -103.694 16.6977 TIMING: 17000 CPU: 146.113, 0.00851204/step Wall: 146.113, 0.00851204/step, 0.19625 hours remaining, 3766.320312 MB of memory in use. ENERGY: 17000 1883.5639 10303.7305 6896.2577 100.2189 -68192.5111 -478.3822 0.0000 0.0000 21826.3535 -27660.7687 308.4869 -49487.1222 -27569.2142 309.6193 241.2674 244.8136 309169.0349 4.5091 5.1198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 -87.5361 90.7625 -134.218 90.7625 -18.8833 -7.93782 -134.218 -7.93782 551.786 GPRESSURE: 17500 -128.674 280.887 -233.942 -77.3904 161.829 9.49857 -19.8634 -243.217 481.042 PRESSAVG: 17500 -44.7832 -37.442 -14.7603 -37.442 50.4187 -59.8721 -14.7603 -59.8721 5.97854 GPRESSAVG: 17500 -44.2221 -36.5564 -14.1985 -37.525 51.5301 -59.6349 -13.1738 -57.4369 7.48184 TIMING: 17500 CPU: 150.334, 0.00844195/step Wall: 150.334, 0.00844194/step, 0.193461 hours remaining, 3766.320312 MB of memory in use. ENERGY: 17500 1860.7469 10348.0194 6875.4076 86.1734 -67961.3188 -557.7932 0.0000 0.0000 22066.1274 -27282.6374 311.8758 -49348.7648 -26962.6086 309.5155 148.4554 171.3990 310287.3214 3.8714 4.9300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 153.667 LDB: ============== END OF LOAD BALANCING =============== 153.667 LDB: =============== DONE WITH MIGRATION ================ 153.669 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 154.005 LDB: Largest compute 1114 load 0.041439 is 14.0% of average load 0.296689 LDB: Average compute 0.010248 is 3.5% of average load 0.296689 LDB: TIME 154.008 LOAD: AVG 0.296689 MAX 0.322487 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.32 MB LDB: TIME 154.01 LOAD: AVG 0.296689 MAX 0.322487 PROXIES: TOTAL 1120 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.32 MB LDB: TIME 154.013 LOAD: AVG 0.296689 MAX 0.312702 PROXIES: TOTAL 1120 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.32 MB LDB: ============== END OF LOAD BALANCING =============== 154.015 LDB: =============== DONE WITH MIGRATION ================ 154.018 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 436.949 4.33007 -53.9891 4.33007 329.236 180.241 -53.9891 180.241 -476.608 GPRESSURE: 18000 450.993 56.3735 231.946 -134.325 289.247 147.648 31.3266 136.057 -380.89 PRESSAVG: 18000 50.6641 -73.6277 -58.2292 -73.6277 63.7906 5.16799 -58.2292 5.16799 -4.65653 GPRESSAVG: 18000 51.3026 -73.1 -58.8582 -72.6008 64.8453 6.41402 -58.7883 4.32124 -4.39146 TIMING: 18000 CPU: 154.564, 0.00845908/step Wall: 154.564, 0.00845908/step, 0.192679 hours remaining, 3766.320312 MB of memory in use. ENERGY: 18000 1885.9601 10320.7895 6914.2620 93.0292 -67794.3396 -613.6638 0.0000 0.0000 21866.4952 -27327.4674 309.0542 -49193.9626 -27199.7928 310.1226 96.5257 119.7837 310598.2922 36.5994 37.2521 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 418.226 -153.257 -37.4617 -153.257 183.178 400.408 -37.4617 400.408 95.3225 GPRESSURE: 18500 342.096 -278.464 33.7397 -78.6747 139.854 398.707 58.2731 349 350.684 PRESSAVG: 18500 -36.3971 -61.8849 -2.06888 -61.8849 24.4999 73.2242 -2.06888 73.2242 5.73982 GPRESSAVG: 18500 -36.1029 -62.7041 -3.9744 -60.9337 24.7409 73.8075 -2.10846 71.2948 5.24797 TIMING: 18500 CPU: 158.775, 0.00842195/step Wall: 158.775, 0.00842195/step, 0.190664 hours remaining, 3766.320312 MB of memory in use. ENERGY: 18500 1861.3452 10305.9162 6897.8261 84.1764 -67874.7009 -543.0658 0.0000 0.0000 22051.7092 -27216.7936 311.6720 -49268.5028 -26905.6537 309.0694 232.2419 277.5444 310618.6860 -2.0525 -2.0380 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 -191.314 -73.5549 68.6659 -73.5549 -138.157 26.1806 68.6659 26.1806 -238.237 GPRESSURE: 19000 -375.267 -152.164 127.237 -159.082 -151.472 194.731 47.2244 -105.931 -25.6512 PRESSAVG: 19000 -35.2239 -84.3285 -17.3461 -84.3285 -67.5144 28.6224 -17.3461 28.6224 -4.02579 GPRESSAVG: 19000 -36.8884 -84.1535 -17.1921 -85.8598 -65.6591 28.6603 -18.7644 27.8385 -6.19668 TIMING: 19000 CPU: 162.998, 0.00844653/step Wall: 162.998, 0.00844653/step, 0.190047 hours remaining, 3766.320312 MB of memory in use. ENERGY: 19000 1863.2811 10366.4174 6887.7041 93.1001 -67913.5285 -624.2990 0.0000 0.0000 22007.6401 -27319.6847 311.0491 -49327.3248 -27167.0575 310.4565 -189.2362 -184.1299 310835.3249 -35.5880 -36.2481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 167.146 LDB: ============== END OF LOAD BALANCING =============== 167.147 LDB: =============== DONE WITH MIGRATION ================ 167.148 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 167.482 LDB: Largest compute 1114 load 0.045873 is 15.5% of average load 0.295243 LDB: Average compute 0.010203 is 3.5% of average load 0.295243 LDB: TIME 167.485 LOAD: AVG 0.295243 MAX 0.322226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.32 MB LDB: TIME 167.487 LOAD: AVG 0.295243 MAX 0.322226 PROXIES: TOTAL 1120 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.32 MB LDB: TIME 167.492 LOAD: AVG 0.295243 MAX 0.311125 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3766.32 MB LDB: ============== END OF LOAD BALANCING =============== 167.494 LDB: =============== DONE WITH MIGRATION ================ 167.497 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 -131.399 -239.729 182.585 -239.729 44.8095 208.531 182.585 208.531 1024.56 GPRESSURE: 19500 -95.6881 -266.958 75.1568 -362.509 223.367 197.087 240.897 0.318941 981.684 PRESSAVG: 19500 -127.482 28.4016 8.53106 28.4016 -58.0949 -35.7595 8.53106 -35.7595 10.0688 GPRESSAVG: 19500 -127.836 30.6689 7.2722 28.2054 -58.5865 -35.4697 8.60829 -35.2538 11.8047 TIMING: 19500 CPU: 167.204, 0.00841286/step Wall: 167.204, 0.00841286/step, 0.188121 hours remaining, 3766.320312 MB of memory in use. ENERGY: 19500 1806.7622 10274.2638 6894.2493 87.1265 -68015.1296 -361.8336 0.0000 0.0000 21937.2475 -27377.3139 310.0542 -49314.5614 -27248.2877 309.8192 312.6563 369.7876 310659.2369 -58.5026 -58.2060 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 -687.24 207.777 -113.724 207.777 279.745 -206.545 -113.724 -206.545 -314.885 GPRESSURE: 20000 -557.995 423.168 -19.5454 5.15488 184.917 -322.351 171.32 -172.264 -321.385 PRESSAVG: 20000 -144.232 -5.76084 19.8217 -5.76084 -113.234 33.6921 19.8217 33.6921 -13.8711 GPRESSAVG: 20000 -144.338 -3.13991 20.1184 -7.72096 -111.422 33.689 18.5018 31.4838 -14.2613 TIMING: 20000 CPU: 171.41, 0.00841125/step Wall: 171.41, 0.00841125/step, 0.186917 hours remaining, 3766.320312 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 1880.9209 10450.2970 6872.4183 93.2900 -67967.7965 -631.6569 0.0000 0.0000 21943.8573 -27358.6699 310.1476 -49302.5273 -27186.3424 309.3530 -240.7933 -231.4874 310296.6630 -90.4457 -90.0071 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 -381.187 -109.829 -86.0549 -109.829 -21.1633 105.251 -86.0549 105.251 -111.387 GPRESSURE: 20500 -447.111 -131.008 -156.461 -191.272 66.7715 73.0489 -79.8505 -7.83513 -29.226 PRESSAVG: 20500 -142.735 -13.7325 20.0925 -13.7325 14.2712 29.2696 20.0925 29.2696 7.4553 GPRESSAVG: 20500 -143.931 -13.9387 21.2431 -11.7643 13.8834 28.8117 21.2078 30.4463 5.12222 TIMING: 20500 CPU: 175.671, 0.00852096/step Wall: 175.671, 0.00852096/step, 0.188171 hours remaining, 3772.320312 MB of memory in use. ENERGY: 20500 1857.3450 10470.3982 6875.9284 78.9276 -67775.1167 -709.2503 0.0000 0.0000 21991.8084 -27209.9594 310.8254 -49201.7678 -27064.8382 309.5480 -171.2461 -136.5217 309663.6376 -40.3363 -41.6417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 180.747 LDB: ============== END OF LOAD BALANCING =============== 180.747 LDB: =============== DONE WITH MIGRATION ================ 180.749 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 181.085 LDB: Largest compute 3195 load 0.044840 is 15.2% of average load 0.295322 LDB: Average compute 0.010208 is 3.5% of average load 0.295322 LDB: TIME 181.087 LOAD: AVG 0.295322 MAX 0.326697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.32 MB LDB: TIME 181.09 LOAD: AVG 0.295322 MAX 0.326697 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3772.32 MB LDB: TIME 181.096 LOAD: AVG 0.295322 MAX 0.311356 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3772.32 MB LDB: ============== END OF LOAD BALANCING =============== 181.099 LDB: =============== DONE WITH MIGRATION ================ 181.101 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 127.784 -254.974 134.924 -254.974 417.007 -55.2396 134.924 -55.2396 82.4276 GPRESSURE: 21000 228.968 -176.469 69.3528 -336.197 359.626 -215.461 54.9225 127.014 175.676 PRESSAVG: 21000 -117.841 -42.7306 26.7554 -42.7306 -155.634 43.197 26.7554 43.197 2.31853 GPRESSAVG: 21000 -117.323 -42.9633 27.0886 -42.6045 -155.643 44.5087 28.1934 45.181 1.50791 TIMING: 21000 CPU: 179.968, 0.00859561/step Wall: 179.968, 0.00859561/step, 0.188626 hours remaining, 3772.320312 MB of memory in use. ENERGY: 21000 1846.0007 10313.1636 6873.2176 94.7652 -67840.2674 -428.3162 0.0000 0.0000 22111.7202 -27029.7163 312.5202 -49141.4365 -26770.1555 309.7393 209.0729 254.7567 312085.4614 -90.3854 -90.4862 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 131.303 106.643 -30.8562 106.643 -803.017 -136.573 -30.8562 -136.573 -270.679 GPRESSURE: 21500 121.185 -130.166 104.96 142.064 -633.128 -188.24 -104.391 -2.46346 -358.935 PRESSAVG: 21500 -28.6861 -120.774 -7.82061 -120.774 -118.907 47.1885 -7.82061 47.1885 9.91504 GPRESSAVG: 21500 -30.2808 -119.876 -7.34836 -120.479 -119.194 46.8354 -8.69089 45.6005 11.6833 TIMING: 21500 CPU: 184.21, 0.00848319/step Wall: 184.21, 0.00848319/step, 0.184981 hours remaining, 3772.320312 MB of memory in use. ENERGY: 21500 1877.4454 10270.1539 6895.1287 88.8770 -67653.3659 -714.8249 0.0000 0.0000 21966.4604 -27270.1255 310.4671 -49236.5859 -27071.6638 310.5903 -314.1311 -290.2924 311390.2532 -45.8925 -45.9305 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 386.783 18.3026 -459.191 18.3026 -191.827 250.224 -459.191 250.224 442.1 GPRESSURE: 22000 367.381 -7.68014 -275.04 -197.138 -220.155 275.667 -267.288 279.414 514.169 PRESSAVG: 22000 62.0187 -24.5759 -29.1841 -24.5759 61.2485 32.0558 -29.1841 32.0558 2.18113 GPRESSAVG: 22000 63.0477 -25.1685 -29.7474 -23.398 60.3313 32.9057 -27.0523 33.0186 2.15865 TIMING: 22000 CPU: 188.464, 0.00850719/step Wall: 188.464, 0.00850719/step, 0.184322 hours remaining, 3772.320312 MB of memory in use. ENERGY: 22000 1850.3347 10437.5534 6850.8114 74.2908 -67959.7274 -368.2298 0.0000 0.0000 22088.4149 -27026.5520 312.1908 -49114.9669 -26851.0115 312.4282 212.3522 220.4650 310432.1276 41.8161 41.8459 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 569.747 -201.019 108.327 -201.019 -317.868 17.6729 108.327 17.6729 -96.1087 GPRESSURE: 22500 418.195 -253.834 148.733 -167.365 -217.021 -127.9 53.0975 -74.7485 -87.977 PRESSAVG: 22500 49.8449 -31.3728 -74.5665 -31.3728 6.07875 44.8784 -74.5665 44.8784 9.75842 GPRESSAVG: 22500 49.4653 -32.7391 -73.3682 -31.2025 5.36041 42.107 -75.2964 46.0277 10.2486 TIMING: 22500 CPU: 192.754, 0.00858177/step Wall: 192.754, 0.00858177/step, 0.184746 hours remaining, 3772.320312 MB of memory in use. ENERGY: 22500 1841.2670 10424.0540 6880.0775 77.3153 -67689.1740 -776.5626 0.0000 0.0000 22008.4515 -27234.5714 311.0606 -49243.0229 -26972.7449 311.2844 51.9233 37.7325 310589.4287 21.8940 21.6914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 194.404 LDB: ============== END OF LOAD BALANCING =============== 194.405 LDB: =============== DONE WITH MIGRATION ================ 194.406 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.743 LDB: Largest compute 1114 load 0.044036 is 14.9% of average load 0.296004 LDB: Average compute 0.010255 is 3.5% of average load 0.296004 LDB: TIME 194.746 LOAD: AVG 0.296004 MAX 0.31706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.32 MB LDB: TIME 194.749 LOAD: AVG 0.296004 MAX 0.31706 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3772.32 MB LDB: TIME 194.75 LOAD: AVG 0.296004 MAX 0.312241 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3772.32 MB LDB: ============== END OF LOAD BALANCING =============== 194.752 LDB: =============== DONE WITH MIGRATION ================ 194.754 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 146.466 -166.257 -73.8012 -166.257 -477.733 -300.772 -73.8012 -300.772 -363.518 GPRESSURE: 23000 346.471 -80.3935 -105.242 75.8839 -591.144 -309.271 -264.297 -294.576 -473.272 PRESSAVG: 23000 -29.0751 -24.6044 12.2955 -24.6044 -39.6294 14.2755 12.2955 14.2755 -1.3583 GPRESSAVG: 23000 -29.8304 -26.0267 11.5198 -25.7238 -39.4453 13.718 8.47292 14.6243 -3.10726 TIMING: 23000 CPU: 197.015, 0.00852195/step Wall: 197.015, 0.00852195/step, 0.182275 hours remaining, 3772.320312 MB of memory in use. ENERGY: 23000 1976.0402 10411.4361 6889.0886 85.7834 -68091.6944 -560.2545 0.0000 0.0000 21950.2679 -27339.3327 310.2382 -49289.6005 -27162.5667 310.1731 -231.5950 -239.3150 311263.4175 -23.3542 -24.1277 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 635.838 101.466 272.508 101.466 603.134 -400.93 272.508 -400.93 -98.5185 GPRESSURE: 23500 666.827 154.665 243.561 -172.815 516.508 -518.521 243.823 -519.758 36.448 PRESSAVG: 23500 -36.0179 -47.0997 17.463 -47.0997 -68.5355 -23.6448 17.463 -23.6448 2.34888 GPRESSAVG: 23500 -35.6811 -47.3938 18.3326 -46.1231 -68.2044 -23.7176 17.0298 -24.3766 3.55556 TIMING: 23500 CPU: 201.3, 0.00856885/step Wall: 201.3, 0.00856884/step, 0.182088 hours remaining, 3772.320312 MB of memory in use. ENERGY: 23500 1889.8357 10308.3160 6854.1211 84.4295 -68040.4308 -433.5856 0.0000 0.0000 21929.1437 -27408.1704 309.9397 -49337.3141 -27203.7371 310.1986 380.1511 406.5943 310495.6654 -34.0682 -33.4433 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 -204.541 -83.0079 -58.0946 -83.0079 -188.109 309.394 -58.0946 309.394 -344.825 GPRESSURE: 24000 -145.885 -383.098 -236.014 -215.899 -364.346 309.353 -59.9321 315.577 -201.868 PRESSAVG: 24000 97.4862 -34.8732 12.553 -34.8732 84.9949 -22.0533 12.553 -22.0533 -3.37284 GPRESSAVG: 24000 97.5829 -33.2504 12.4933 -35.3995 85.1544 -21.6074 13.5959 -21.5263 -4.26438 TIMING: 24000 CPU: 205.58, 0.00855985/step Wall: 205.58, 0.00855985/step, 0.180708 hours remaining, 3778.320312 MB of memory in use. ENERGY: 24000 1897.0922 10364.1398 6868.9262 79.7257 -67965.5860 -590.6444 0.0000 0.0000 21848.2214 -27498.1251 308.7959 -49346.3465 -27253.4879 309.3564 -245.8250 -237.3661 310501.1222 59.7027 59.4910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 208.094 LDB: ============== END OF LOAD BALANCING =============== 208.094 LDB: =============== DONE WITH MIGRATION ================ 208.095 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 208.439 LDB: Largest compute 3195 load 0.044295 is 15.0% of average load 0.296098 LDB: Average compute 0.010254 is 3.5% of average load 0.296098 LDB: TIME 208.442 LOAD: AVG 0.296098 MAX 0.325885 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.32 MB LDB: TIME 208.445 LOAD: AVG 0.296098 MAX 0.325885 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.32 MB LDB: TIME 208.45 LOAD: AVG 0.296098 MAX 0.312329 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.32 MB LDB: ============== END OF LOAD BALANCING =============== 208.453 LDB: =============== DONE WITH MIGRATION ================ 208.455 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 312.322 -120.486 337.389 -120.486 -121.012 300.05 337.389 300.05 -40.1456 GPRESSURE: 24500 328.631 14.3583 468.842 -21.6606 -26.6002 399.246 203.16 174.078 -28.8459 PRESSAVG: 24500 81.7282 -53.0757 45.253 -53.0757 81.6523 -21.5298 45.253 -21.5298 10.9889 GPRESSAVG: 24500 80.2259 -52.6252 44.9893 -53.0415 83.1875 -19.6524 46.7025 -23.3023 11.6616 TIMING: 24500 CPU: 209.848, 0.00853737/step Wall: 209.848, 0.00853737/step, 0.179048 hours remaining, 3778.320312 MB of memory in use. ENERGY: 24500 1853.7209 10392.7722 6865.4580 93.8160 -68039.8405 -517.3122 0.0000 0.0000 22030.9732 -27320.4124 311.3789 -49351.3856 -27022.9426 309.2310 50.3879 91.0617 309950.8456 58.1231 58.3584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 -80.4997 -166.687 70.1186 -166.687 3.11654 489.09 70.1186 489.09 -395.225 GPRESSURE: 25000 -32.2644 27.7092 139.145 -26.01 71.6109 413.363 141.89 431.927 -366.783 PRESSAVG: 25000 37.2676 -29.9393 54.1081 -29.9393 140.801 -26.5565 54.1081 -26.5565 9.73219 GPRESSAVG: 25000 37.4728 -27.1147 54.4323 -30.3822 139.149 -27.1599 52.2198 -26.6111 10.3998 TIMING: 25000 CPU: 214.067, 0.00843669/step Wall: 214.067, 0.00843669/step, 0.175764 hours remaining, 3778.320312 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 1879.3611 10352.0693 6826.6453 80.3115 -67899.9614 -679.7486 0.0000 0.0000 21972.4779 -27468.8449 310.5521 -49441.3227 -27289.8206 310.6371 -157.5362 -109.1455 309371.2977 62.6001 62.3406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 -94.3175 203.079 459.805 203.079 45.2672 2.15891 459.805 2.15891 -119.284 GPRESSURE: 25500 1.16133 161.574 512.454 197.07 -18.5872 53.2292 489.04 36.6514 -133.831 PRESSAVG: 25500 -23.1868 0.55277 54.2864 0.55277 -34.9383 -60.4515 54.2864 -60.4515 -20.6594 GPRESSAVG: 25500 -23.583 1.45837 54.7499 0.555093 -35.7803 -57.9876 52.6636 -59.5237 -20.3933 TIMING: 25500 CPU: 218.28, 0.00842556/step Wall: 218.28, 0.00842557/step, 0.174362 hours remaining, 3778.320312 MB of memory in use. ENERGY: 25500 1854.0426 10509.8016 6838.5086 84.9515 -67595.0862 -662.3224 0.0000 0.0000 22036.1737 -26933.9307 311.4524 -48970.1043 -26702.2853 310.3500 -56.1114 -50.4189 311619.2641 -26.2615 -26.5855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 221.619 LDB: ============== END OF LOAD BALANCING =============== 221.619 LDB: =============== DONE WITH MIGRATION ================ 221.621 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 221.963 LDB: Largest compute 3195 load 0.042797 is 14.5% of average load 0.295756 LDB: Average compute 0.010225 is 3.5% of average load 0.295756 LDB: TIME 221.967 LOAD: AVG 0.295756 MAX 0.33332 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.32 MB LDB: TIME 221.969 LOAD: AVG 0.295756 MAX 0.33332 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.32 MB LDB: TIME 221.973 LOAD: AVG 0.295756 MAX 0.311944 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3778.32 MB LDB: ============== END OF LOAD BALANCING =============== 221.975 LDB: =============== DONE WITH MIGRATION ================ 221.978 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 -411.112 -128.823 -464.479 -128.823 -128.458 -425.725 -464.479 -425.725 -499.733 GPRESSURE: 26000 -236.157 -157.258 -339.605 -130.867 -214.159 -450.207 -489.554 -144.447 -567.255 PRESSAVG: 26000 -108.225 -42.7898 7.32294 -42.7898 27.9224 -8.12499 7.32294 -8.12499 -5.51089 GPRESSAVG: 26000 -106.272 -43.267 8.06559 -42.2852 27.6344 -9.28474 9.03342 -6.82685 -4.03688 TIMING: 26000 CPU: 222.512, 0.00846452/step Wall: 222.512, 0.00846452/step, 0.173993 hours remaining, 3784.320312 MB of memory in use. ENERGY: 26000 1889.6127 10243.3939 6885.1251 85.4610 -67744.5393 -648.4020 0.0000 0.0000 21852.6109 -27436.7377 308.8580 -49289.3487 -27356.6775 311.7947 -346.4342 -339.1902 311254.2696 -28.6044 -27.5583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 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 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 -620.382 296.001 226.787 296.001 270.265 -185.327 226.787 -185.327 84.467 GPRESSURE: 26500 -491.142 216.135 -24.5126 191.193 173.843 -114.536 213.815 -150.901 80.7028 PRESSAVG: 26500 -94.1981 17.9238 -15.9491 17.9238 -22.9728 19.0046 -15.9491 19.0046 -4.6613 GPRESSAVG: 26500 -95.1036 17.8015 -16.5512 15.3169 -23.4104 20.5472 -17.2221 17.6596 -3.38477 TIMING: 26500 CPU: 226.691, 0.008359/step Wall: 226.691, 0.008359/step, 0.170663 hours remaining, 3784.320312 MB of memory in use. ENERGY: 26500 1819.8110 10271.6120 6833.1770 81.2236 -67649.9397 -764.9151 0.0000 0.0000 21976.7250 -27432.3061 310.6122 -49409.0311 -27234.3629 309.0822 -88.5502 -78.8652 311387.5865 -40.6107 -40.6329 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 -320.023 -5.64282 131.364 -5.64282 110.83 -62.2661 131.364 -62.2661 -417.694 GPRESSURE: 27000 -330.534 19.4897 326.859 -16.153 -12.8566 -192.204 126.34 42.6279 -274.783 PRESSAVG: 27000 1.36811 -36.4725 37.5405 -36.4725 -57.479 -38.6316 37.5405 -38.6316 9.63295 GPRESSAVG: 27000 1.92459 -34.9212 36.4225 -35.7642 -59.1031 -39.9204 36.639 -40.0969 9.03356 TIMING: 27000 CPU: 230.902, 0.00842172/step Wall: 230.902, 0.00842172/step, 0.170774 hours remaining, 3784.320312 MB of memory in use. ENERGY: 27000 1867.8588 10388.0010 6893.8268 85.3147 -68066.1089 -490.6705 0.0000 0.0000 21816.9120 -27504.8661 308.3534 -49321.7781 -27338.1021 309.2925 -208.9621 -206.0577 311302.0795 -15.4927 -16.0483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 235.07 LDB: ============== END OF LOAD BALANCING =============== 235.07 LDB: =============== DONE WITH MIGRATION ================ 235.071 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 235.408 LDB: Largest compute 1114 load 0.044084 is 14.9% of average load 0.296583 LDB: Average compute 0.010260 is 3.5% of average load 0.296583 LDB: TIME 235.411 LOAD: AVG 0.296583 MAX 0.325609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.32 MB LDB: TIME 235.413 LOAD: AVG 0.296583 MAX 0.325609 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3784.32 MB LDB: TIME 235.417 LOAD: AVG 0.296583 MAX 0.312897 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3784.32 MB LDB: ============== END OF LOAD BALANCING =============== 235.42 LDB: =============== DONE WITH MIGRATION ================ 235.422 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 196.534 -261.019 -92.6711 -261.019 301.769 288.589 -92.6711 288.589 -887.957 GPRESSURE: 27500 139.952 -116.213 -59.4585 -453.846 378.52 430.81 38.084 324.196 -799.324 PRESSAVG: 27500 -44.6202 -95.1915 4.12066 -95.1915 -74.6753 50.4859 4.12066 50.4859 11.8082 GPRESSAVG: 27500 -45.5825 -93.6398 3.25726 -94.0206 -76.2669 50.1783 5.7677 52.3116 12.2272 TIMING: 27500 CPU: 235.124, 0.00844308/step Wall: 235.124, 0.00844308/step, 0.170034 hours remaining, 3784.320312 MB of memory in use. ENERGY: 27500 1918.4745 10568.2574 6848.8958 79.3248 -67717.5527 -628.8693 0.0000 0.0000 22038.8792 -26892.5904 311.4906 -48931.4695 -26742.9521 310.0946 -129.8848 -93.6173 310501.1986 -35.8291 -36.5407 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 -9.26242 -278.822 -266.016 -278.822 563.41 -317.66 -266.016 -317.66 207.395 GPRESSURE: 28000 48.3159 -26.7155 -241.679 -328.904 575.358 -385.108 -370.192 -309.364 183.272 PRESSAVG: 28000 -35.9813 -57.5871 -20.3401 -57.5871 -0.773941 -12.8938 -20.3401 -12.8938 10.7854 GPRESSAVG: 28000 -35.5848 -57.772 -21.8123 -58.4476 -0.734589 -12.4419 -19.2371 -14.3143 9.24449 TIMING: 28000 CPU: 239.342, 0.00843676/step Wall: 239.342, 0.00843676/step, 0.168735 hours remaining, 3784.320312 MB of memory in use. ENERGY: 28000 1885.0481 10488.9404 6888.9527 77.5667 -67998.8546 -399.2256 0.0000 0.0000 22013.4740 -27044.0982 311.1316 -49057.5722 -26865.2401 311.6106 253.8476 268.9821 310471.0003 -8.6566 -9.0250 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 100.444 -249.296 554.152 -249.296 -1.19132 -142.504 554.152 -142.504 448.26 GPRESSURE: 28500 27.9306 -143.238 563.72 -290.553 34.784 -272.891 415.453 -47.9662 494.469 PRESSAVG: 28500 -148.546 23.9464 76.1475 23.9464 -13.6775 3.23908 76.1475 3.23908 -8.25854 GPRESSAVG: 28500 -148.793 23.4499 73.7993 23.6713 -15.4061 3.86895 77.9233 1.42839 -7.64924 TIMING: 28500 CPU: 243.647, 0.00860916/step Wall: 243.647, 0.00860915/step, 0.170987 hours remaining, 3784.320312 MB of memory in use. ENERGY: 28500 1817.3862 10489.1415 6859.1848 76.4646 -67743.4376 -590.7718 0.0000 0.0000 22061.2909 -27030.7415 311.8074 -49092.0324 -26854.8360 310.5345 182.5042 185.7278 311524.6781 -56.8272 -57.2828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 248.645 LDB: ============== END OF LOAD BALANCING =============== 248.645 LDB: =============== DONE WITH MIGRATION ================ 248.646 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 248.985 LDB: Largest compute 1114 load 0.044702 is 15.1% of average load 0.295509 LDB: Average compute 0.010239 is 3.5% of average load 0.295509 LDB: TIME 248.988 LOAD: AVG 0.295509 MAX 0.320994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.32 MB LDB: TIME 248.99 LOAD: AVG 0.295509 MAX 0.320994 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3784.32 MB LDB: TIME 248.994 LOAD: AVG 0.295509 MAX 0.311572 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3784.32 MB LDB: ============== END OF LOAD BALANCING =============== 248.997 LDB: =============== DONE WITH MIGRATION ================ 248.998 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 -96.3867 -265.255 339.086 -265.255 392.123 -52.8934 339.086 -52.8934 999.965 GPRESSURE: 29000 65.7789 -234.417 303.403 -335.722 291.958 55.0815 279.028 2.68567 971.415 PRESSAVG: 29000 -82.5053 -25.4122 51.6112 -25.4122 123.224 -13.647 51.6112 -13.647 7.76073 GPRESSAVG: 29000 -81.8838 -26.2386 49.3988 -24.2866 121.25 -14.507 53.2156 -13.0044 9.9261 TIMING: 29000 CPU: 247.862, 0.00843109/step Wall: 247.862, 0.00843109/step, 0.16628 hours remaining, 3784.320312 MB of memory in use. ENERGY: 29000 1828.1583 10368.1672 6947.5910 76.4655 -67834.3930 -488.5803 0.0000 0.0000 22068.8318 -27033.7595 311.9140 -49102.5913 -26870.7546 310.9191 431.9002 443.0507 311053.6781 16.1598 16.4307 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 593.118 -116.445 167.117 -116.445 48.4182 -55.2463 167.117 -55.2463 -104.736 GPRESSURE: 29500 489.639 -105.971 33.1766 -164.149 298.755 -216.643 203.02 1.89699 -183.3 PRESSAVG: 29500 -19.8301 -48.8496 86.2888 -48.8496 10.6885 67.6006 86.2888 67.6006 -2.13601 GPRESSAVG: 29500 -18.042 -46.7891 87.316 -48.0068 10.0405 68.0019 87.603 66.8019 -1.2103 TIMING: 29500 CPU: 252.038, 0.00835159/step Wall: 252.038, 0.00835159/step, 0.163552 hours remaining, 3784.320312 MB of memory in use. ENERGY: 29500 1883.4447 10315.6452 6906.6988 82.5221 -67888.1679 -417.4567 0.0000 0.0000 22161.0001 -26956.3137 313.2167 -49117.3137 -26651.8378 310.3218 178.9333 201.6979 310716.7121 -3.7592 -3.0706 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 -280.347 14.9058 -370.128 14.9058 49.2409 57.7583 -370.128 57.7583 -153.922 GPRESSURE: 30000 -27.5647 -61.5783 -245.008 -144.627 81.4042 38.6124 -125.544 -136.12 -334.775 PRESSAVG: 30000 46.5244 -19.8517 42.5063 -19.8517 32.1387 65.0478 42.5063 65.0478 10.0926 GPRESSAVG: 30000 45.3856 -22.9048 40.8638 -17.5663 31.5542 64.9064 42.7712 60.9221 9.78043 TIMING: 30000 CPU: 256.242, 0.00840709/step Wall: 256.242, 0.00840709/step, 0.163471 hours remaining, 3784.320312 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 1858.3290 10305.0982 6920.5176 83.2722 -67451.4492 -808.6065 0.0000 0.0000 21984.9960 -27107.8428 310.7291 -49092.8388 -26942.9045 312.2160 -128.3425 -93.6453 310641.0322 29.5852 28.9068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -511.442 387.633 -27.3693 387.633 585.726 49.7874 -27.3693 49.7874 1035.41 GPRESSURE: 30500 -167.304 271.624 -0.895254 309.255 436.738 -8.15856 -56.954 58.9425 997 PRESSAVG: 30500 -13.5586 8.48386 16.3146 8.48386 51.9753 50.961 16.3146 50.961 -16.2255 GPRESSAVG: 30500 -11.2955 8.59116 15.3079 6.10529 50.1803 49.3749 17.2958 52.8134 -14.3169 TIMING: 30500 CPU: 260.455, 0.00842781/step Wall: 260.455, 0.00842781/step, 0.162704 hours remaining, 3784.320312 MB of memory in use. ENERGY: 30500 1894.2029 10291.0701 6884.0692 85.0625 -67615.0289 -491.8125 0.0000 0.0000 21969.2003 -26983.2365 310.5058 -48952.4368 -26733.0069 310.9361 369.8966 422.1449 311076.7831 7.3971 8.1893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 262.106 LDB: ============== END OF LOAD BALANCING =============== 262.106 LDB: =============== DONE WITH MIGRATION ================ 262.107 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 262.447 LDB: Largest compute 3195 load 0.046005 is 15.6% of average load 0.295461 LDB: Average compute 0.010240 is 3.5% of average load 0.295461 LDB: TIME 262.45 LOAD: AVG 0.295461 MAX 0.322017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.32 MB LDB: TIME 262.452 LOAD: AVG 0.295461 MAX 0.322017 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3784.32 MB LDB: TIME 262.457 LOAD: AVG 0.295461 MAX 0.3117 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3784.32 MB LDB: ============== END OF LOAD BALANCING =============== 262.459 LDB: =============== DONE WITH MIGRATION ================ 262.461 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 -274.461 133.868 -39.4242 133.868 559.487 484.691 -39.4242 484.691 194.889 GPRESSURE: 31000 -0.721687 82.4303 -41.2366 63.4395 445.103 289.765 -55.3363 395.64 54.4781 PRESSAVG: 31000 -77.0784 -24.3558 -10.9947 -24.3558 42.1226 -0.212857 -10.9947 -0.212856 7.53512 GPRESSAVG: 31000 -77.6673 -23.245 -9.28194 -23.2724 42.7587 -0.93792 -11.1862 -1.60099 6.45217 TIMING: 31000 CPU: 264.71, 0.00850856/step Wall: 264.71, 0.00850856/step, 0.163081 hours remaining, 3790.320312 MB of memory in use. ENERGY: 31000 1864.3443 10343.2773 6905.7328 83.9664 -67476.3182 -659.3840 0.0000 0.0000 21915.3399 -27023.0416 309.7446 -48938.3815 -26807.0599 311.6743 159.9718 166.2864 309977.0594 -9.1402 -9.4855 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 -246.463 62.5223 165.975 62.5223 353.883 -111.57 165.975 -111.57 -14.1486 GPRESSURE: 31500 -191.938 2.642 214.59 83.0779 329.128 -19.7765 74.1158 -44.6125 -47.7883 PRESSAVG: 31500 33.4248 19.3005 -47.9011 19.3005 166.264 55.5556 -47.9011 55.5556 -1.40343 GPRESSAVG: 31500 32.3634 20.3387 -45.5775 20.4963 166.677 55.6867 -48.7974 54.7634 -2.33688 TIMING: 31500 CPU: 269.011, 0.00860304/step Wall: 269.011, 0.00860304/step, 0.163697 hours remaining, 3790.320312 MB of memory in use. ENERGY: 31500 1880.1725 10349.2901 6901.8534 80.5666 -67745.7697 -542.6102 0.0000 0.0000 21770.0886 -27306.4087 307.6916 -49076.4973 -27224.7119 310.8016 31.0905 29.8005 311259.4635 66.0952 65.5678 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 -187.729 98.6343 -1.70664 98.6343 404.655 472.323 -1.70664 472.323 -427.111 GPRESSURE: 32000 -30.8644 37.305 41.4099 190.821 415.361 403.925 -109.516 556.765 -630.283 PRESSAVG: 32000 11.1229 -66.0976 18.9905 -66.0976 -7.56853 48.4613 18.9905 48.4613 -6.95955 GPRESSAVG: 32000 10.43 -64.2183 19.5923 -63.807 -7.6906 48.6118 18.9779 46.89 -6.28382 TIMING: 32000 CPU: 273.283, 0.0085439/step Wall: 273.283, 0.0085439/step, 0.161385 hours remaining, 3796.320312 MB of memory in use. ENERGY: 32000 1846.6186 10418.2968 6883.8881 86.7980 -68000.1340 -396.2712 0.0000 0.0000 21710.6389 -27450.1648 306.8514 -49160.8037 -27349.0292 309.3456 -70.0620 -81.9288 311925.3259 -1.1351 -1.1815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 275.8 LDB: ============== END OF LOAD BALANCING =============== 275.8 LDB: =============== DONE WITH MIGRATION ================ 275.801 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 276.141 LDB: Largest compute 3195 load 0.044505 is 15.1% of average load 0.295264 LDB: Average compute 0.010228 is 3.5% of average load 0.295264 LDB: TIME 276.143 LOAD: AVG 0.295264 MAX 0.329746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.32 MB LDB: TIME 276.146 LOAD: AVG 0.295264 MAX 0.329746 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3796.32 MB LDB: TIME 276.15 LOAD: AVG 0.295264 MAX 0.311469 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3796.32 MB LDB: ============== END OF LOAD BALANCING =============== 276.153 LDB: =============== DONE WITH MIGRATION ================ 276.155 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 -479.644 242.681 146.142 242.681 -211.058 -403.544 146.142 -403.544 -824.538 GPRESSURE: 32500 -463.64 317.033 149.892 159.108 -251.683 -449.523 -49.3497 -328.451 -739.797 PRESSAVG: 32500 -9.67197 -38.9166 4.52155 -38.9166 16.8649 55.1814 4.52155 55.1814 -1.55251 GPRESSAVG: 32500 -11.2406 -42.1123 3.70709 -36.3421 19.1462 55.6727 4.33859 55.5015 -2.16375 TIMING: 32500 CPU: 277.529, 0.00849254/step Wall: 277.529, 0.00849254/step, 0.159235 hours remaining, 3796.320312 MB of memory in use. ENERGY: 32500 1931.8262 10407.8904 6836.2744 89.2416 -67918.1610 -560.6457 0.0000 0.0000 22043.6554 -27169.9186 311.5581 -49213.5740 -26926.4337 309.6295 -505.0801 -485.0399 312296.9002 1.8801 1.9140 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 -137.744 42.0401 -134.909 42.0401 490.483 -54.5847 -134.909 -54.5847 395.614 GPRESSURE: 33000 -6.53682 -117.576 61.0386 102.273 410.493 47.7569 -400.988 -198.321 369.987 PRESSAVG: 33000 112.208 -60.7664 30.2278 -60.7664 61.2173 0.0453219 30.2278 0.0453219 17.6506 GPRESSAVG: 33000 111.318 -60.642 30.9085 -60.5528 61.3061 0.196559 31.9466 0.546616 17.9799 TIMING: 33000 CPU: 281.759, 0.00845953/step Wall: 281.759, 0.00845953/step, 0.157441 hours remaining, 3796.320312 MB of memory in use. ENERGY: 33000 1879.2066 10358.3148 6856.6957 84.5137 -67818.2491 -561.3864 0.0000 0.0000 21875.8541 -27325.0505 309.1865 -49200.9046 -27192.4326 310.6655 249.4509 257.9809 310963.4994 63.6921 63.5346 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 -592.741 -155.396 311.185 -155.396 -437.531 63.0865 311.185 63.0865 75.3126 GPRESSURE: 33500 -358.561 -58.5347 185.134 -68.1217 -498.363 -13.1376 494.616 205.224 69.3262 PRESSAVG: 33500 60.2674 -38.2304 6.32272 -38.2304 26.5633 -50.6919 6.32272 -50.6919 -2.92906 GPRESSAVG: 33500 60.1833 -38.6617 5.89218 -38.8294 26.2313 -49.095 8.39037 -48.4453 -2.53362 TIMING: 33500 CPU: 286.007, 0.00849508/step Wall: 286.007, 0.00849508/step, 0.156923 hours remaining, 3796.320312 MB of memory in use. ENERGY: 33500 1885.6389 10486.0359 6904.0336 81.3557 -67878.6169 -561.6082 0.0000 0.0000 21956.5129 -27126.6481 310.3265 -49083.1610 -26922.0117 309.9093 -318.3199 -262.5324 311102.6133 27.9672 27.9604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 289.381 LDB: ============== END OF LOAD BALANCING =============== 289.381 LDB: =============== DONE WITH MIGRATION ================ 289.382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 289.723 LDB: Largest compute 1114 load 0.050658 is 17.1% of average load 0.295412 LDB: Average compute 0.010234 is 3.5% of average load 0.295412 LDB: TIME 289.726 LOAD: AVG 0.295412 MAX 0.32221 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.32 MB LDB: TIME 289.728 LOAD: AVG 0.295412 MAX 0.32221 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3796.32 MB LDB: TIME 289.733 LOAD: AVG 0.295412 MAX 0.311499 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3796.32 MB LDB: ============== END OF LOAD BALANCING =============== 289.735 LDB: =============== DONE WITH MIGRATION ================ 289.737 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 53.3459 -292.027 -171.92 -292.027 433.19 403.665 -171.92 403.665 99.2936 GPRESSURE: 34000 107.593 -138.524 -111.038 -95.8837 308.596 435.102 -122.261 429.753 153.484 PRESSAVG: 34000 23.1811 -21.3774 58.7456 -21.3774 92.1276 23.3639 58.7456 23.3639 12.6459 GPRESSAVG: 34000 24.4209 -18.908 58.8764 -23.2069 91.8354 22.5432 57.394 22.6068 12.0542 TIMING: 34000 CPU: 290.263, 0.00851271/step Wall: 290.263, 0.00851271/step, 0.156066 hours remaining, 3796.320312 MB of memory in use. ENERGY: 34000 1821.7400 10261.0505 6932.8961 78.9293 -67580.5593 -651.0080 0.0000 0.0000 22103.2200 -27033.7314 312.4000 -49136.9514 -26863.1090 311.5185 195.2764 189.8910 311427.8685 42.6515 42.7702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 -203.209 215.269 -238.898 215.269 -120.007 189.298 -238.898 189.298 259.76 GPRESSURE: 34500 -106.053 143.603 -91.3525 305.786 -44.6047 77.0497 -153.99 87.7017 115.264 PRESSAVG: 34500 -45.1978 -37.5112 -15.2748 -37.5112 49.1658 -24.4007 -15.2748 -24.4007 3.75087 GPRESSAVG: 34500 -43.3789 -38.0103 -15.2548 -37.6172 50.5063 -23.267 -17.5898 -23.4827 2.97682 TIMING: 34500 CPU: 294.458, 0.00838935/step Wall: 294.458, 0.00838935/step, 0.15264 hours remaining, 3796.320312 MB of memory in use. ENERGY: 34500 1845.6697 10416.8250 6895.3316 83.9865 -67609.3539 -632.1816 0.0000 0.0000 21768.8990 -27230.8236 307.6748 -48999.7226 -27177.2775 312.5626 -21.1520 -11.7977 312537.1428 2.5730 3.3681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 54.9562 -266.042 235.959 -266.042 300.956 -17.7667 235.959 -17.7667 -137.89 GPRESSURE: 35000 154.163 -130.47 197.818 15.9169 243.661 -86.4216 290.66 51.7284 -109.273 PRESSAVG: 35000 -51.3411 1.24435 47.2649 1.24435 -48.658 -9.0983 47.2649 -9.0983 9.80573 GPRESSAVG: 35000 -52.3793 2.31344 47.7223 1.28889 -47.1302 -7.99807 48.0718 -9.76758 9.61957 TIMING: 35000 CPU: 298.66, 0.00840369/step Wall: 298.66, 0.00840369/step, 0.151733 hours remaining, 3796.320312 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 1824.5457 10381.0683 6892.1380 79.1618 -67779.9094 -619.7671 0.0000 0.0000 22153.6605 -27069.1022 313.1129 -49222.7626 -26856.2910 309.3150 72.6739 96.1839 311259.6511 -30.0644 -29.9633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 302.891 LDB: ============== END OF LOAD BALANCING =============== 302.891 LDB: =============== DONE WITH MIGRATION ================ 302.893 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 303.231 LDB: Largest compute 3195 load 0.050464 is 17.1% of average load 0.295786 LDB: Average compute 0.010246 is 3.5% of average load 0.295786 LDB: TIME 303.234 LOAD: AVG 0.295786 MAX 0.327434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.32 MB LDB: TIME 303.237 LOAD: AVG 0.295786 MAX 0.327434 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3796.32 MB LDB: TIME 303.242 LOAD: AVG 0.295786 MAX 0.311912 PROXIES: TOTAL 1105 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3796.32 MB LDB: ============== END OF LOAD BALANCING =============== 303.244 LDB: =============== DONE WITH MIGRATION ================ 303.246 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 -258.493 -0.358693 168.263 -0.358693 35.1916 -82.0955 168.263 -82.0955 106.7 GPRESSURE: 35500 -161.714 45.3637 243.931 -1.34542 42.8822 -113.061 136.86 -173.352 95.6713 PRESSAVG: 35500 3.09159 20.6761 68.9523 20.6761 -44.4935 -18.5806 68.9523 -18.5806 5.61986 GPRESSAVG: 35500 4.13829 20.075 69.5144 20.7163 -45.1762 -17.3825 68.4946 -16.6885 6.5457 TIMING: 35500 CPU: 302.944, 0.00856864/step Wall: 302.944, 0.00856864/step, 0.153521 hours remaining, 3796.320312 MB of memory in use. ENERGY: 35500 1897.4231 10428.2561 6934.1597 94.6348 -67749.2834 -552.2136 0.0000 0.0000 22036.0672 -26910.9561 311.4509 -48947.0233 -26691.7248 310.7099 -38.8669 -7.7202 311741.6734 -11.9274 -11.4974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 -114.095 61.7841 -327.654 61.7841 -285.84 -80.9109 -327.654 -80.9109 753.468 GPRESSURE: 36000 -130.954 -162.01 -386.015 -167.29 -285.051 -39.6943 -340.554 -118.042 720.359 PRESSAVG: 36000 -121.818 29.542 1.23672 29.542 29.3049 -7.03362 1.23672 -7.03362 -12.7707 GPRESSAVG: 36000 -123.543 29.7246 0.815504 29.685 31.456 -5.20674 1.17247 -7.39126 -14.4041 TIMING: 36000 CPU: 307.139, 0.00839083/step Wall: 307.139, 0.00839083/step, 0.14917 hours remaining, 3796.320312 MB of memory in use. ENERGY: 36000 1860.9749 10332.5396 6927.7863 81.3528 -67979.9139 -531.4139 0.0000 0.0000 21845.6894 -27462.9848 308.7602 -49308.6742 -27432.3406 310.0429 117.8442 101.4512 309695.8029 -35.0947 -35.4970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 -78.4551 -202.505 -259.669 -202.505 -149.836 144.046 -259.669 144.046 -116.921 GPRESSURE: 36500 -63.9851 -164.484 -173.613 -236.839 -154.563 67.9032 -172.507 254.973 -48.8193 PRESSAVG: 36500 -98.6205 -8.71234 -29.5552 -8.71234 64.1229 -10.9493 -29.5552 -10.9493 8.39507 GPRESSAVG: 36500 -98.6621 -11.4872 -29.8936 -8.48902 66.0139 -10.4667 -28.5929 -11.2367 8.4014 TIMING: 36500 CPU: 311.354, 0.00842914/step Wall: 311.354, 0.00842914/step, 0.148681 hours remaining, 3796.320312 MB of memory in use. ENERGY: 36500 1913.3906 10315.9286 6878.9413 70.6589 -67878.9567 -607.3817 0.0000 0.0000 21922.1788 -27385.2401 309.8412 -49307.4189 -27153.9115 308.5048 -115.0708 -89.1226 310811.6544 -8.7008 -8.0822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 316.372 LDB: ============== END OF LOAD BALANCING =============== 316.372 LDB: =============== DONE WITH MIGRATION ================ 316.373 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 316.715 LDB: Largest compute 3195 load 0.052169 is 17.7% of average load 0.295440 LDB: Average compute 0.010255 is 3.5% of average load 0.295440 LDB: TIME 316.718 LOAD: AVG 0.29544 MAX 0.330623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.32 MB LDB: TIME 316.72 LOAD: AVG 0.29544 MAX 0.330623 PROXIES: TOTAL 1105 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3796.32 MB LDB: TIME 316.725 LOAD: AVG 0.29544 MAX 0.311604 PROXIES: TOTAL 1103 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3796.32 MB LDB: ============== END OF LOAD BALANCING =============== 316.727 LDB: =============== DONE WITH MIGRATION ================ 316.73 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 81.5365 94.8162 -400.019 94.8162 -315.174 -452.308 -400.019 -452.308 455.655 GPRESSURE: 37000 124.478 211.949 -189.576 104.715 -251.114 -273.677 -555.251 -353.684 452.807 PRESSAVG: 37000 29.4475 -39.6899 9.16374 -39.6899 72.5141 -15.6714 9.16374 -15.6714 17.6673 GPRESSAVG: 37000 33.0202 -39.6236 9.28851 -37.7578 71.1873 -16.819 6.94633 -16.862 17.6044 TIMING: 37000 CPU: 315.6, 0.00849197/step Wall: 315.6, 0.00849197/step, 0.148609 hours remaining, 3802.320312 MB of memory in use. ENERGY: 37000 1870.2694 10404.8983 6916.8610 78.7917 -67969.2049 -563.1049 0.0000 0.0000 22000.0561 -27261.4332 310.9419 -49261.4894 -27033.8787 310.3544 74.0057 108.7237 310168.4118 39.8763 40.6039 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 79.8148 -430.683 -382.468 -430.683 -311.027 -56.5383 -382.468 -56.5383 457.08 GPRESSURE: 37500 255.264 -391.969 -328.617 -623.402 -270.658 -143.981 -312.343 -45.9543 278.462 PRESSAVG: 37500 -1.76185 -22.5569 29.842 -22.5569 31.5115 62.8919 29.842 62.8919 -20.6004 GPRESSAVG: 37500 -1.20658 -23.468 29.7936 -22.9096 30.9469 61.2707 29.2232 62.4496 -21.0858 TIMING: 37500 CPU: 319.796, 0.00839218/step Wall: 319.796, 0.00839218/step, 0.145698 hours remaining, 3802.320312 MB of memory in use. ENERGY: 37500 1866.9738 10332.7603 6878.1210 77.9256 -67961.2461 -634.4856 0.0000 0.0000 21729.9940 -27709.9569 307.1250 -49439.9509 -27658.5067 310.1651 75.2892 87.6894 310112.7188 3.0498 2.8848 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 -348.136 -100.632 -55.6071 -100.632 -439.187 121.067 -55.6071 121.067 -89.7721 GPRESSURE: 38000 -316.09 112.106 140.765 30.7877 -246.681 307.435 -46.0589 -49.2516 -208.394 PRESSAVG: 38000 -18.1514 -22.7653 80.3695 -22.7653 -24.4417 -10.2998 80.3695 -10.2998 5.6219 GPRESSAVG: 38000 -19.1192 -24.1317 80.0345 -23.129 -23.8042 -10.2088 83.0506 -9.23828 4.70639 TIMING: 38000 CPU: 324.007, 0.0084219/step Wall: 324.007, 0.0084219/step, 0.145044 hours remaining, 3802.320312 MB of memory in use. ENERGY: 38000 1887.5222 10306.0937 6975.7708 76.5123 -67427.9857 -833.1351 0.0000 0.0000 21998.6900 -27016.5319 310.9226 -49015.2218 -26758.3620 308.5379 -292.3652 -257.0551 310248.7974 -12.3237 -12.7390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -270.655 -324.107 -33.6713 -324.107 411.735 32.4241 -33.6713 32.4241 57.9125 GPRESSURE: 38500 -126.262 -305.842 -169.19 -218.017 342.731 8.01377 -5.82829 127.671 69.4972 PRESSAVG: 38500 -82.078 -7.74074 66.845 -7.74074 92.4185 35.211 66.845 35.211 16.8363 GPRESSAVG: 38500 -78.8388 -6.99408 67.0651 -6.2341 93.174 34.0788 67.8151 34.8361 16.0165 TIMING: 38500 CPU: 328.216, 0.00841701/step Wall: 328.216, 0.00841701/step, 0.143791 hours remaining, 3802.320312 MB of memory in use. ENERGY: 38500 1890.4700 10279.7142 6913.1247 76.2996 -67528.1344 -684.9843 0.0000 0.0000 22099.5686 -26953.9417 312.3484 -49053.5103 -26738.5399 310.6463 66.3308 95.3222 310887.7639 9.0590 10.1173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 329.892 LDB: ============== END OF LOAD BALANCING =============== 329.893 LDB: =============== DONE WITH MIGRATION ================ 329.894 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 330.234 LDB: Largest compute 1114 load 0.051539 is 17.4% of average load 0.296135 LDB: Average compute 0.010252 is 3.5% of average load 0.296135 LDB: TIME 330.236 LOAD: AVG 0.296135 MAX 0.322734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.32 MB LDB: TIME 330.239 LOAD: AVG 0.296135 MAX 0.322734 PROXIES: TOTAL 1103 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3802.32 MB LDB: TIME 330.242 LOAD: AVG 0.296135 MAX 0.31242 PROXIES: TOTAL 1104 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3802.32 MB LDB: ============== END OF LOAD BALANCING =============== 330.245 LDB: =============== DONE WITH MIGRATION ================ 330.247 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 -823.382 -354.207 122.42 -354.207 -362.905 13.4883 122.42 13.4883 -162.148 GPRESSURE: 39000 -804.754 -460.844 108.829 -304.026 -263.697 27.0001 12.6701 112.535 -207.675 PRESSAVG: 39000 -62.2535 -16.383 70.9405 -16.383 55.7945 -12.9791 70.9405 -12.9791 16.6629 GPRESSAVG: 39000 -61.9281 -13.06 68.7877 -14.691 55.623 -13.7637 70.7098 -12.8243 16.1565 TIMING: 39000 CPU: 332.464, 0.00849781/step Wall: 332.464, 0.00849781/step, 0.143991 hours remaining, 3802.320312 MB of memory in use. ENERGY: 39000 1906.3444 10411.0779 6862.3548 75.7289 -67925.9184 -530.5747 0.0000 0.0000 22149.5491 -27051.4381 313.0548 -49200.9871 -26802.3432 311.7556 -449.4784 -425.3752 310669.1030 3.4013 3.2838 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 -573.726 -59.7825 -15.8305 -59.7825 -655.984 189.725 -15.8305 189.725 -528.86 GPRESSURE: 39500 -506.517 -75.5557 5.13935 20.2125 -653.223 186.82 -252.959 228.036 -506.677 PRESSAVG: 39500 -65.2218 21.5112 28.3301 21.5112 -2.09367 -49.1285 28.3301 -49.1285 9.73637 GPRESSAVG: 39500 -66.1208 18.0814 28.923 24.3208 -4.54173 -48.8091 30.3925 -50.2257 11.2569 TIMING: 39500 CPU: 336.652, 0.00837444/step Wall: 336.652, 0.00837444/step, 0.140737 hours remaining, 3802.320312 MB of memory in use. ENERGY: 39500 1887.3600 10305.5124 6820.0169 79.8547 -67471.3714 -985.5745 0.0000 0.0000 21969.6835 -27394.5183 310.5127 -49364.2019 -27229.5391 310.3174 -586.1901 -555.4724 310903.2602 -19.1930 -19.8019 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 70.2088 206.212 -85.537 206.212 5.64497 126.971 -85.537 126.971 -123.839 GPRESSURE: 40000 139.987 262.51 -46.1521 204.462 104.537 -8.85223 -202.677 29.5863 -209.819 PRESSAVG: 40000 -23.7209 19.2659 26.2824 19.2659 -60.3558 50.9419 26.2824 50.9419 -10.3856 GPRESSAVG: 40000 -22.863 18.9549 25.6368 18.9996 -61.4956 51.888 25.7345 49.112 -10.6106 TIMING: 40000 CPU: 340.859, 0.0084155/step Wall: 340.859, 0.0084155/step, 0.140258 hours remaining, 3802.320312 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 1880.9624 10369.6680 6884.2652 83.5992 -67900.9656 -770.1257 0.0000 0.0000 21871.9250 -27580.6715 309.1310 -49452.5965 -27403.3111 308.6167 -15.9952 11.5684 310823.3503 -31.4874 -31.6564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 343.402 LDB: ============== END OF LOAD BALANCING =============== 343.402 LDB: =============== DONE WITH MIGRATION ================ 343.403 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 343.74 LDB: Largest compute 3195 load 0.050554 is 17.1% of average load 0.295760 LDB: Average compute 0.010260 is 3.5% of average load 0.295760 LDB: TIME 343.743 LOAD: AVG 0.29576 MAX 0.323149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.32 MB LDB: TIME 343.746 LOAD: AVG 0.29576 MAX 0.323149 PROXIES: TOTAL 1104 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3802.32 MB LDB: TIME 343.75 LOAD: AVG 0.29576 MAX 0.312007 PROXIES: TOTAL 1104 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3802.32 MB LDB: ============== END OF LOAD BALANCING =============== 343.752 LDB: =============== DONE WITH MIGRATION ================ 343.754 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 -221.719 -41.21 -36.8949 -41.21 -317.016 194.072 -36.8949 194.072 42.5132 GPRESSURE: 40500 -110.33 28.0509 -50.2048 139.087 -287.283 239.422 -17.5611 173.314 -48.6871 PRESSAVG: 40500 3.34046 9.06614 32.7631 9.06614 -142.864 4.42054 32.7631 4.42054 12.6808 GPRESSAVG: 40500 5.03098 7.2332 32.6428 10.003 -143.114 4.81648 32.572 3.62579 11.5232 TIMING: 40500 CPU: 345.139, 0.0085584/step Wall: 345.139, 0.0085584/step, 0.141451 hours remaining, 3802.320312 MB of memory in use. ENERGY: 40500 1806.3420 10287.5563 6854.1586 83.8278 -67843.5262 -612.8760 0.0000 0.0000 21737.9103 -27686.6072 307.2368 -49424.5175 -27666.9847 308.8473 -165.4073 -148.7667 310730.5658 -42.2810 -42.1864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 -214.278 -77.4939 367.657 -77.4939 -193.329 -134.893 367.657 -134.893 1163.2 GPRESSURE: 41000 -196.489 -223.765 193.3 47.2325 -179.864 -224.265 572.749 -176.014 1224.72 PRESSAVG: 41000 -25.5257 -30.8106 35.3542 -30.8106 -77.8919 10.7249 35.3542 10.7249 1.70062 GPRESSAVG: 41000 -24.9814 -30.1418 35.7837 -30.9608 -79.0605 10.9164 35.6663 11.1623 3.33352 TIMING: 41000 CPU: 349.299, 0.00832104/step Wall: 349.299, 0.00832104/step, 0.136373 hours remaining, 3802.320312 MB of memory in use. ENERGY: 41000 1817.8989 10367.1442 6877.9540 71.6515 -67898.2063 -517.9641 0.0000 0.0000 22053.3535 -27228.1684 311.6952 -49281.5219 -26957.8707 308.8618 251.8632 282.7891 311467.1823 -33.9057 -33.5694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 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 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 -505.55 458.979 -130.416 458.979 -63.3412 -148.094 -130.416 -148.094 311.97 GPRESSURE: 41500 -421.113 179.297 32.7985 402.572 -140.92 10.0004 68.3392 -191.717 312.252 PRESSAVG: 41500 -83.5488 6.71981 42.5165 6.71981 -11.5461 -33.5741 42.5165 -33.5741 4.6617 GPRESSAVG: 41500 -83.9056 4.23077 41.6832 6.93663 -11.7736 -35.2606 42.4595 -33.7914 5.60289 TIMING: 41500 CPU: 353.519, 0.00844074/step Wall: 353.519, 0.00844074/step, 0.137162 hours remaining, 3802.320312 MB of memory in use. ENERGY: 41500 1866.3298 10498.5953 6899.9768 78.7176 -67617.5692 -646.7538 0.0000 0.0000 21803.1336 -27117.5698 308.1587 -48920.7033 -27051.6505 310.6218 -85.6405 -83.2605 310933.6008 -30.1444 -30.0254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 356.858 LDB: ============== END OF LOAD BALANCING =============== 356.858 LDB: =============== DONE WITH MIGRATION ================ 356.859 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 357.194 LDB: Largest compute 1114 load 0.049312 is 16.7% of average load 0.295956 LDB: Average compute 0.010236 is 3.5% of average load 0.295956 LDB: TIME 357.198 LOAD: AVG 0.295956 MAX 0.325416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.32 MB LDB: TIME 357.199 LOAD: AVG 0.295956 MAX 0.325416 PROXIES: TOTAL 1104 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3802.32 MB LDB: TIME 357.203 LOAD: AVG 0.295956 MAX 0.312141 PROXIES: TOTAL 1106 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3802.32 MB LDB: ============== END OF LOAD BALANCING =============== 357.206 LDB: =============== DONE WITH MIGRATION ================ 357.208 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 498.732 -13.4226 -195.819 -13.4226 94.3925 537.717 -195.819 537.717 157.748 GPRESSURE: 42000 441.213 -9.83895 -201.826 -103.76 182.919 444.032 -340.735 398.666 159.429 PRESSAVG: 42000 -15.0022 -26.283 44.6963 -26.283 -29.0807 15.2458 44.6963 15.2458 -7.68261 GPRESSAVG: 42000 -15.064 -24.593 46.3721 -27.4203 -30.3832 14.3482 45.0984 16.8042 -7.23983 TIMING: 42000 CPU: 357.758, 0.00847791/step Wall: 357.758, 0.00847791/step, 0.136589 hours remaining, 3802.320312 MB of memory in use. ENERGY: 42000 1915.8904 10346.7629 6850.4273 81.4899 -67348.6947 -869.4472 0.0000 0.0000 21949.8518 -27073.7196 310.2324 -49023.5714 -26852.6283 310.7468 250.2908 261.1868 311615.9645 -17.2552 -17.5624 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 -211.558 -36.578 618.6 -36.578 -18.0261 246.747 618.6 246.747 -377.651 GPRESSURE: 42500 -152.2 -223.014 387.225 -43.4236 -139.516 307.777 565.966 368.655 -211.127 PRESSAVG: 42500 -58.8724 -37.0806 59.256 -37.0806 -56.6592 63.7013 59.256 63.7013 15.6072 GPRESSAVG: 42500 -59.3043 -38.5062 58.7431 -34.5721 -58.8911 64.7998 58.9784 62.656 16.1245 TIMING: 42500 CPU: 362.023, 0.00852844/step Wall: 362.023, 0.00852844/step, 0.136218 hours remaining, 3802.320312 MB of memory in use. ENERGY: 42500 1900.6715 10412.2391 6873.1704 90.8294 -67560.0002 -709.7988 0.0000 0.0000 21862.2722 -27130.6163 308.9945 -48992.8885 -27019.4057 310.9009 -202.4118 -167.6141 309615.2398 -33.3081 -34.0236 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 -456.762 61.9484 -44.7103 61.9484 70.6584 -388.214 -44.7103 -388.214 -70.4601 GPRESSURE: 43000 -476.574 -144.117 91.8555 10.9639 206.032 -379.419 -51.5088 -394.868 -57.4351 PRESSAVG: 43000 94.9293 -14.8067 29.746 -14.8067 63.4989 62.6648 29.746 62.6648 9.04929 GPRESSAVG: 43000 95.3317 -12.6697 31.1153 -14.458 62.117 63.7162 30.1191 64.9947 8.0401 TIMING: 43000 CPU: 366.246, 0.00844669/step Wall: 366.246, 0.00844669/step, 0.133739 hours remaining, 3802.320312 MB of memory in use. ENERGY: 43000 1882.7739 10324.4201 6876.8744 79.3380 -67701.4747 -672.6493 0.0000 0.0000 21777.3855 -27433.3321 307.7948 -49210.7176 -27342.7418 310.7277 -152.1880 -109.3257 311095.9809 55.8258 55.1629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 370.411 LDB: ============== END OF LOAD BALANCING =============== 370.411 LDB: =============== DONE WITH MIGRATION ================ 370.413 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 370.749 LDB: Largest compute 1114 load 0.047680 is 16.1% of average load 0.295702 LDB: Average compute 0.010255 is 3.5% of average load 0.295702 LDB: TIME 370.752 LOAD: AVG 0.295702 MAX 0.321217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.32 MB LDB: TIME 370.754 LOAD: AVG 0.295702 MAX 0.321217 PROXIES: TOTAL 1106 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3802.32 MB LDB: TIME 370.76 LOAD: AVG 0.295702 MAX 0.311948 PROXIES: TOTAL 1105 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3802.32 MB LDB: ============== END OF LOAD BALANCING =============== 370.763 LDB: =============== DONE WITH MIGRATION ================ 370.765 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -789.947 277.473 228.734 277.473 143.145 -224.368 228.734 -224.368 -719.533 GPRESSURE: 43500 -601.649 454.279 173.288 216.144 142.823 -178.063 163.805 -290.024 -821.475 PRESSAVG: 43500 -41.8052 31.8232 8.28334 31.8232 1.4545 25.4754 8.28334 25.4754 -9.20514 GPRESSAVG: 43500 -41.5827 30.7499 9.13383 32.5437 0.776106 25.0907 10.1388 25.719 -10.3981 TIMING: 43500 CPU: 370.467, 0.00844149/step Wall: 370.467, 0.00844149/step, 0.132484 hours remaining, 3808.320312 MB of memory in use. ENERGY: 43500 1940.8582 10361.4300 6882.4256 76.6888 -67864.5431 -653.3544 0.0000 0.0000 21981.0447 -27275.4502 310.6732 -49256.4949 -27084.7210 309.1980 -455.4450 -426.7670 310332.5828 -16.5186 -17.0682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 -110.948 118.577 -152.842 118.577 265.284 -225.094 -152.842 -225.094 -599.446 GPRESSURE: 44000 -137.097 295.367 -126.592 264.812 175.137 -142.756 -257.25 0.100628 -484.926 PRESSAVG: 44000 -36.7347 13.9258 -48.287 13.9258 40.686 15.0917 -48.287 15.0917 5.89864 GPRESSAVG: 44000 -36.0293 11.9489 -49.3297 12.2677 39.8914 13.89 -47.1089 14.8532 4.42285 TIMING: 44000 CPU: 374.716, 0.00849807/step Wall: 374.716, 0.00849807/step, 0.132192 hours remaining, 3808.320312 MB of memory in use. ENERGY: 44000 1876.8061 10351.4058 6951.4868 75.7589 -67794.3050 -833.0909 0.0000 0.0000 21938.6591 -27433.2792 310.0742 -49371.9383 -27290.3146 309.6723 -148.3699 -148.9622 310551.1521 3.2833 2.7616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 163.203 -464.835 105.442 -464.835 -620.461 387.259 105.442 387.259 -526.854 GPRESSURE: 44500 57.5436 -487.826 166.706 -471.155 -507.493 184.704 250.999 306.775 -462.961 PRESSAVG: 44500 -51.0568 44.3681 63.0467 44.3681 -11.7036 -4.51056 63.0467 -4.51056 4.85925 GPRESSAVG: 44500 -49.7739 41.4342 63.411 44.6247 -12.0808 -4.7494 61.6688 -3.82925 4.89779 TIMING: 44500 CPU: 378.924, 0.00841584/step Wall: 378.924, 0.00841584/step, 0.129744 hours remaining, 3808.320312 MB of memory in use. ENERGY: 44500 1864.2943 10338.6470 6874.1155 78.4032 -67877.8896 -650.9871 0.0000 0.0000 21867.1453 -27506.2714 309.0634 -49373.4168 -27314.3050 308.9672 -328.0373 -304.3037 310858.0070 -19.3004 -18.9857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 383.948 LDB: ============== END OF LOAD BALANCING =============== 383.948 LDB: =============== DONE WITH MIGRATION ================ 383.949 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 384.284 LDB: Largest compute 3195 load 0.049891 is 16.9% of average load 0.295327 LDB: Average compute 0.010234 is 3.5% of average load 0.295327 LDB: TIME 384.286 LOAD: AVG 0.295327 MAX 0.319889 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.32 MB LDB: TIME 384.289 LOAD: AVG 0.295327 MAX 0.319889 PROXIES: TOTAL 1105 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3808.32 MB LDB: TIME 384.292 LOAD: AVG 0.295327 MAX 0.311534 PROXIES: TOTAL 1103 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3808.32 MB LDB: ============== END OF LOAD BALANCING =============== 384.295 LDB: =============== DONE WITH MIGRATION ================ 384.297 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 291.023 221.027 68.435 221.027 -288.931 168.585 68.435 168.585 74.8699 GPRESSURE: 45000 158.649 54.4025 124.27 126.45 -203.509 205.652 -11.0251 243.533 74.3224 PRESSAVG: 45000 -122.007 10.7688 14.1029 10.7688 -118.018 -4.20289 14.1029 -4.20289 7.14788 GPRESSAVG: 45000 -121.353 11.5127 14.7386 10.7969 -119.181 -4.70083 12.9141 -6.08099 7.04839 TIMING: 45000 CPU: 383.168, 0.00848895/step Wall: 383.168, 0.00848896/step, 0.129692 hours remaining, 3808.320312 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 1902.4662 10459.0600 6907.4464 91.8179 -68139.4479 -532.2495 0.0000 0.0000 21868.1034 -27442.8034 309.0769 -49310.9068 -27310.2207 310.1031 25.6541 9.8206 311033.2610 -77.6255 -77.8284 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 -677.06 12.8529 241.973 12.8529 -798.944 399.309 241.973 399.309 -153.746 GPRESSURE: 45500 -799.702 118.135 307.907 -101.314 -605.929 394.293 170.374 178.191 -166.623 PRESSAVG: 45500 -66.5357 4.99147 69.4489 4.99147 -114.957 -3.72172 69.4489 -3.72172 6.75394 GPRESSAVG: 45500 -66.5518 6.66177 69.7768 2.95887 -114.706 -6.25805 71.1952 -4.14822 9.05239 TIMING: 45500 CPU: 387.364, 0.00839135/step Wall: 387.364, 0.00839135/step, 0.127036 hours remaining, 3808.320312 MB of memory in use. ENERGY: 45500 1806.2155 10318.4503 6940.8951 99.3191 -67525.6100 -998.5092 0.0000 0.0000 22036.6748 -27322.5644 311.4595 -49359.2391 -27058.1492 310.1766 -543.2500 -524.0847 310653.9209 -58.2461 -57.4018 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 -347.547 19.1397 -124.601 19.1397 68.7495 -46.9845 -124.601 -46.9845 -999.052 GPRESSURE: 46000 -357.433 32.3637 -305.835 -32.7323 71.405 -133.783 67.6107 -6.91625 -908.77 PRESSAVG: 46000 -10.639 13.2998 8.22353 13.2998 -123.661 -10.8101 8.22353 -10.8101 13.1656 GPRESSAVG: 46000 -10.4571 13.1257 8.46881 12.5931 -124.601 -11.2871 7.00282 -9.57559 11.2599 TIMING: 46000 CPU: 391.594, 0.00846091/step Wall: 391.594, 0.00846091/step, 0.126914 hours remaining, 3808.320312 MB of memory in use. ENERGY: 46000 1878.1739 10372.0305 6855.8168 82.7299 -67581.7910 -882.9244 0.0000 0.0000 22009.1355 -27266.8287 311.0703 -49275.9642 -27120.3923 309.1969 -425.9497 -398.2660 311172.9270 -40.3781 -41.2659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -35.8668 100.769 152.375 100.769 472.407 -199.393 152.375 -199.393 278.564 GPRESSURE: 46500 5.77759 6.37831 45.2374 68.4283 490.921 -225.833 289.958 52.4051 279.415 PRESSAVG: 46500 64.042 47.1025 19.6477 47.1025 -9.68989 3.03699 19.6477 3.03699 -5.72675 GPRESSAVG: 46500 62.5699 47.1387 22.1681 47.4477 -10.804 5.36891 18.6151 2.63412 -4.82242 TIMING: 46500 CPU: 395.838, 0.00848681/step Wall: 395.838, 0.00848681/step, 0.126123 hours remaining, 3808.320312 MB of memory in use. ENERGY: 46500 1878.1287 10333.5107 6908.6747 81.6697 -67687.2119 -668.0450 0.0000 0.0000 22124.8750 -27028.3981 312.7061 -49153.2731 -26737.9698 309.3251 238.3682 258.7046 310237.5245 16.2084 15.6478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 397.564 LDB: ============== END OF LOAD BALANCING =============== 397.564 LDB: =============== DONE WITH MIGRATION ================ 397.566 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 397.905 LDB: Largest compute 1114 load 0.043973 is 14.9% of average load 0.296053 LDB: Average compute 0.010252 is 3.5% of average load 0.296053 LDB: TIME 397.908 LOAD: AVG 0.296053 MAX 0.321113 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.32 MB LDB: TIME 397.91 LOAD: AVG 0.296053 MAX 0.321113 PROXIES: TOTAL 1103 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3808.32 MB LDB: TIME 397.914 LOAD: AVG 0.296053 MAX 0.312344 PROXIES: TOTAL 1103 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3808.32 MB LDB: ============== END OF LOAD BALANCING =============== 397.917 LDB: =============== DONE WITH MIGRATION ================ 397.919 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 -212.738 289.549 64.2177 289.549 29.1976 -5.48197 64.2177 -5.48197 -91.3107 GPRESSURE: 47000 -93.5124 266.045 -109.041 122.765 98.6914 -111.423 125.07 -59.3693 -163.752 PRESSAVG: 47000 -2.50895 -19.4147 -4.82136 -19.4147 33.3464 34.4039 -4.82136 34.4039 -14.9069 GPRESSAVG: 47000 -3.03677 -22.3785 -6.84459 -16.979 33.1439 34.3128 -6.67898 34.1948 -14.1126 TIMING: 47000 CPU: 400.196, 0.00871611/step Wall: 400.196, 0.00871611/step, 0.12832 hours remaining, 3808.320312 MB of memory in use. ENERGY: 47000 1908.5730 10411.0118 6927.3116 89.0161 -67798.6236 -472.7783 0.0000 0.0000 22056.1124 -26879.3769 311.7342 -48935.4893 -26622.9375 311.5358 -91.6172 -52.8578 312214.6373 5.3102 5.3315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 42.2529 436.98 36.9706 436.98 -370.915 149.474 36.9706 149.474 301.88 GPRESSURE: 47500 208.928 251.967 13.0717 498.793 -376.426 31.4434 241.325 260.095 189.67 PRESSAVG: 47500 0.24324 -50.9228 27.7829 -50.9228 9.54132 65.3242 27.7829 65.3242 6.95234 GPRESSAVG: 47500 -0.791744 -49.4108 29.3997 -50.2917 9.16117 65.9218 31.8937 64.44 7.50316 TIMING: 47500 CPU: 404.436, 0.00848121/step Wall: 404.436, 0.00848121/step, 0.123684 hours remaining, 3808.320312 MB of memory in use. ENERGY: 47500 1872.1423 10380.0842 6912.4577 72.0993 -67426.0003 -750.5596 0.0000 0.0000 21839.5115 -27100.2649 308.6728 -48939.7764 -27012.0581 311.9069 -8.9274 7.3907 311692.7158 5.5790 5.2909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 -65.9349 97.6239 181.54 97.6239 25.8176 -362.409 181.54 -362.409 -306.875 GPRESSURE: 48000 -65.2456 378.333 153.943 54.0279 141.908 -343.247 389.628 -287.806 -300.22 PRESSAVG: 48000 -3.61322 -29.1593 -2.94488 -29.1593 2.62833 20.5325 -2.94488 20.5325 -1.96016 GPRESSAVG: 48000 -3.9566 -29.974 -1.79653 -29.7039 1.8082 22.6214 -3.27621 19.7242 -0.158612 TIMING: 48000 CPU: 408.712, 0.00855166/step Wall: 408.712, 0.00855166/step, 0.123524 hours remaining, 3808.320312 MB of memory in use. ENERGY: 48000 1861.7239 10232.3794 6926.9355 86.1596 -67729.4018 -594.3610 0.0000 0.0000 21805.4890 -27411.0754 308.1920 -49216.5644 -27289.0977 309.9847 -115.6642 -74.5193 311527.6863 -0.9817 -0.7690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 411.209 LDB: ============== END OF LOAD BALANCING =============== 411.209 LDB: =============== DONE WITH MIGRATION ================ 411.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 411.548 LDB: Largest compute 1114 load 0.048715 is 16.5% of average load 0.294713 LDB: Average compute 0.010215 is 3.5% of average load 0.294713 LDB: TIME 411.551 LOAD: AVG 0.294713 MAX 0.326001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.32 MB LDB: TIME 411.554 LOAD: AVG 0.294713 MAX 0.326001 PROXIES: TOTAL 1103 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3808.32 MB LDB: TIME 411.559 LOAD: AVG 0.294713 MAX 0.310867 PROXIES: TOTAL 1106 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3808.32 MB LDB: ============== END OF LOAD BALANCING =============== 411.562 LDB: =============== DONE WITH MIGRATION ================ 411.564 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 -650.364 25.7103 258.408 25.7103 309.115 -62.6072 258.408 -62.6072 -620.437 GPRESSURE: 48500 -312.258 125.881 143.521 106.167 158.543 -110.677 312.176 -106.874 -675.362 PRESSAVG: 48500 6.59042 9.22451 34.831 9.22451 -84.652 37.5956 34.831 37.5956 -19.3737 GPRESSAVG: 48500 5.99472 10.3074 35.8032 8.18638 -86.0113 35.2305 34.1004 36.978 -19.1479 TIMING: 48500 CPU: 412.942, 0.0084595/step Wall: 412.942, 0.0084595/step, 0.121018 hours remaining, 3808.320312 MB of memory in use. ENERGY: 48500 1925.1344 10434.5558 6943.7465 85.0375 -67955.7365 -505.4981 0.0000 0.0000 21992.5586 -27080.2017 310.8360 -49072.7603 -26948.7875 310.0758 -320.5622 -276.3590 310896.8388 -32.4784 -33.0548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49000 TO 310 KELVIN. PRESSURE: 49000 346.619 331.597 -101.479 331.597 -128.782 110.916 -101.479 110.916 -445.245 GPRESSURE: 49000 221.998 301.998 22.6207 246.209 -55.0764 102.848 -35.6723 79.215 -325.491 PRESSAVG: 49000 -3.81916 2.22255 -5.20195 2.22255 -64.4639 46.7031 -5.20195 46.7031 9.21076 GPRESSAVG: 49000 -2.80773 0.896057 -5.34159 3.80699 -63.7144 47.398 -5.87354 45.4482 7.60189 TIMING: 49000 CPU: 417.17, 0.00845707/step Wall: 417.17, 0.00845707/step, 0.119809 hours remaining, 3808.320312 MB of memory in use. ENERGY: 49000 1889.0128 10400.2651 6986.1789 79.7199 -67660.1832 -827.6480 0.0000 0.0000 21868.5975 -27264.0571 309.0839 -49132.6546 -27271.4826 312.3456 -75.8028 -52.8565 309089.8430 -19.6908 -19.6401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -451.949 239.389 -93.526 239.389 -35.0353 -38.4001 -93.526 -38.4001 391.711 GPRESSURE: 49500 -296.428 233.064 -16.3258 72.7087 23.4463 -158.965 177.375 -104.669 236.336 PRESSAVG: 49500 -61.1571 -19.3125 -30.8982 -19.3125 -55.4931 29.5959 -30.8982 29.5959 -11.6959 GPRESSAVG: 49500 -59.6419 -19.3828 -30.6647 -18.6138 -56.3306 28.6325 -31.143 29.9353 -10.8273 TIMING: 49500 CPU: 421.382, 0.00842257/step Wall: 421.382, 0.00842257/step, 0.11815 hours remaining, 3808.320312 MB of memory in use. ENERGY: 49500 1855.1969 10492.3314 6906.2977 91.2214 -67600.1387 -717.9064 0.0000 0.0000 21926.9913 -27046.0064 309.9093 -48972.9977 -26909.4152 310.9386 -31.7577 -12.2153 310912.2184 -42.7820 -42.2666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 424.708 LDB: ============== END OF LOAD BALANCING =============== 424.709 LDB: =============== DONE WITH MIGRATION ================ 424.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 425.047 LDB: Largest compute 1114 load 0.046478 is 15.7% of average load 0.295878 LDB: Average compute 0.010261 is 3.5% of average load 0.295878 LDB: TIME 425.05 LOAD: AVG 0.295878 MAX 0.324798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.32 MB LDB: TIME 425.052 LOAD: AVG 0.295878 MAX 0.324798 PROXIES: TOTAL 1106 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3808.32 MB LDB: TIME 425.057 LOAD: AVG 0.295878 MAX 0.312062 PROXIES: TOTAL 1104 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3808.32 MB LDB: ============== END OF LOAD BALANCING =============== 425.059 LDB: =============== DONE WITH MIGRATION ================ 425.061 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 -29.0169 550.285 -133.307 550.285 -507.511 35.3834 -133.307 35.3834 -610.602 GPRESSURE: 50000 -70.278 474.779 -71.2833 244.403 -420.931 90.2418 -193.138 31.2519 -514.785 PRESSAVG: 50000 60.1589 4.10782 -38.5944 4.10782 -9.06797 -68.492 -38.5944 -68.492 -14.6668 GPRESSAVG: 50000 58.1532 6.07369 -41.242 4.6346 -9.55749 -69.7411 -38.5213 -70.233 -12.7825 TIMING: 50000 CPU: 425.607, 0.00845052/step Wall: 425.607, 0.00845051/step, 0.117368 hours remaining, 3808.320312 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 1833.1273 10356.6234 6862.5960 86.3481 -67455.8125 -769.9346 0.0000 0.0000 22147.5390 -26939.5133 313.0264 -49087.0524 -26552.1994 309.6780 -382.3767 -335.3314 310782.3670 12.1414 11.9377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 315.972 207.102 -519.454 207.102 -167.311 52.3045 -519.454 52.3045 1013.37 GPRESSURE: 50500 476.146 275.44 -547.371 49.1501 -83.9727 -20.4873 -301.43 128.188 901.061 PRESSAVG: 50500 23.9314 53.6497 -73.0806 53.6497 -27.2242 -58.5686 -73.0806 -58.5686 6.31589 GPRESSAVG: 50500 25.114 54.2052 -75.5483 52.3144 -26.4275 -58.1824 -72.8941 -59.6893 8.55358 TIMING: 50500 CPU: 429.848, 0.00848267/step Wall: 429.848, 0.00848267/step, 0.116637 hours remaining, 3808.320312 MB of memory in use. ENERGY: 50500 1821.4481 10390.5074 6883.8879 78.9626 -67731.7205 -575.9027 0.0000 0.0000 21933.3344 -27199.4828 309.9989 -49132.8171 -27104.1203 311.1633 387.3447 431.0781 311109.9415 1.0077 2.4134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 -82.605 189.964 74.473 189.964 113.93 -41.9975 74.473 -41.9975 292.178 GPRESSURE: 51000 -68.1208 44.9296 99.0968 302.166 134.51 51.3523 137.439 -14.6097 290.529 PRESSAVG: 51000 82.7583 -29.9749 27.8211 -29.9749 -65.1593 77.9662 27.8211 77.9662 -4.59739 GPRESSAVG: 51000 81.5302 -29.8808 27.7482 -31.1305 -65.4442 77.6937 27.7996 76.2415 -2.86867 TIMING: 51000 CPU: 434.091, 0.00848578/step Wall: 434.091, 0.00848578/step, 0.115501 hours remaining, 3814.320312 MB of memory in use. ENERGY: 51000 1845.8724 10215.7996 6947.2376 77.8013 -67679.5176 -771.3181 0.0000 0.0000 21805.6058 -27558.5190 308.1936 -49364.1248 -27458.4371 308.9024 107.8344 118.9730 309687.3861 4.3339 4.4058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 438.285 LDB: ============== END OF LOAD BALANCING =============== 438.285 LDB: =============== DONE WITH MIGRATION ================ 438.286 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 438.627 LDB: Largest compute 3195 load 0.048803 is 16.5% of average load 0.296233 LDB: Average compute 0.010270 is 3.5% of average load 0.296233 LDB: TIME 438.63 LOAD: AVG 0.296233 MAX 0.327351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.32 MB LDB: TIME 438.632 LOAD: AVG 0.296233 MAX 0.327351 PROXIES: TOTAL 1104 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.32 MB LDB: TIME 438.637 LOAD: AVG 0.296233 MAX 0.312457 PROXIES: TOTAL 1103 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3814.32 MB LDB: ============== END OF LOAD BALANCING =============== 438.639 LDB: =============== DONE WITH MIGRATION ================ 438.642 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 -127.848 219.94 48.3931 219.94 261.725 225.338 48.3931 225.338 64.2999 GPRESSURE: 51500 88.7105 -20.8914 -49.7784 242.208 97.3766 98.5712 -111.58 -172.964 40.02 PRESSAVG: 51500 26.8371 14.9032 10.8488 14.9032 -147.232 38.3579 10.8488 38.3579 -10.6158 GPRESSAVG: 51500 25.171 15.2574 9.75785 16.4727 -146.045 37.7851 10.6686 36.9868 -9.69976 TIMING: 51500 CPU: 438.347, 0.00851163/step Wall: 438.347, 0.00851163/step, 0.114671 hours remaining, 3814.320312 MB of memory in use. ENERGY: 51500 1845.2916 10292.6379 6968.0076 82.5258 -68012.8960 -553.0225 0.0000 0.0000 21931.9770 -27445.4785 309.9797 -49377.4556 -27317.6169 308.6381 66.0587 75.3691 310410.3527 -43.6704 -43.5244 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 -321.262 -493.132 40.0078 -493.132 253.92 -47.5006 40.0078 -47.5006 155.718 GPRESSURE: 52000 -211.039 -482.496 203.444 -451.923 383.922 -96.6405 -143.305 -122.855 7.46015 PRESSAVG: 52000 14.0053 -9.65643 12.0152 -9.65643 -147.138 19.4556 12.0152 19.4556 5.34616 GPRESSAVG: 52000 15.13 -9.41271 11.9233 -10.4622 -148.607 18.0884 12.8429 21.9041 5.18061 TIMING: 52000 CPU: 442.552, 0.00841017/step Wall: 442.552, 0.00841017/step, 0.112136 hours remaining, 3820.320312 MB of memory in use. ENERGY: 52000 1887.5859 10375.6792 6905.1931 78.4515 -67710.5403 -709.9799 0.0000 0.0000 22010.4728 -27163.1377 311.0892 -49173.6106 -27031.2159 309.9664 29.4588 60.1143 310499.2017 -42.5955 -42.7656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -374.425 -75.1859 209.864 -75.1859 -288.549 265.306 209.864 265.306 -1105.26 GPRESSURE: 52500 -278.849 79.4292 265.93 71.2709 -380.036 222.085 181.741 249.994 -1074.51 PRESSAVG: 52500 -11.787 -24.8934 -5.71016 -24.8934 -62.2108 -33.8221 -5.71016 -33.8221 3.95096 GPRESSAVG: 52500 -9.71608 -25.0532 -6.55874 -25.9117 -62.8569 -32.874 -4.04372 -33.4199 3.17932 TIMING: 52500 CPU: 446.767, 0.00842892/step Wall: 446.767, 0.00842892/step, 0.111215 hours remaining, 3820.320312 MB of memory in use. ENERGY: 52500 1926.1176 10396.4819 6970.0130 89.1785 -67525.7164 -801.4678 0.0000 0.0000 21779.6428 -27165.7503 307.8267 -48945.3932 -27070.7206 310.7025 -589.4099 -577.7980 311117.4184 -23.3490 -23.1312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 451.786 LDB: ============== END OF LOAD BALANCING =============== 451.786 LDB: =============== DONE WITH MIGRATION ================ 451.787 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 452.122 LDB: Largest compute 1114 load 0.048759 is 16.5% of average load 0.295175 LDB: Average compute 0.010236 is 3.5% of average load 0.295175 LDB: TIME 452.126 LOAD: AVG 0.295175 MAX 0.325194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 452.127 LOAD: AVG 0.295175 MAX 0.325194 PROXIES: TOTAL 1103 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3820.32 MB LDB: TIME 452.133 LOAD: AVG 0.295175 MAX 0.31125 PROXIES: TOTAL 1102 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 452.135 LDB: =============== DONE WITH MIGRATION ================ 452.138 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 -217.27 -210.139 -7.2563 -210.139 -138.874 -445.059 -7.2563 -445.059 -188.364 GPRESSURE: 53000 -186.452 -34.0323 110.964 -250.751 -377.017 -522.366 -32.1567 -243.913 15.5995 PRESSAVG: 53000 7.48887 -62.8226 -70.021 -62.8226 -39.462 -89.2915 -70.021 -89.2915 15.9507 GPRESSAVG: 53000 8.05782 -62.7033 -70.2105 -64.55 -39.9221 -89.6188 -70.5456 -89.002 15.3965 TIMING: 53000 CPU: 451.012, 0.00849013/step Wall: 451.012, 0.00849013/step, 0.110843 hours remaining, 3820.320312 MB of memory in use. ENERGY: 53000 1863.2379 10389.7014 6900.2369 94.2494 -67478.1860 -882.0455 0.0000 0.0000 21713.9357 -27398.8703 306.8980 -49112.8060 -27318.4187 310.4931 -181.5026 -182.6230 311061.3391 -5.3408 -5.4892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -274.769 -217.256 305.478 -217.256 -358.738 -410.393 305.478 -410.393 -1139.19 GPRESSURE: 53500 -148.162 -235.76 283.558 -296.645 -398.161 -306.735 180.633 -313.985 -1169.81 PRESSAVG: 53500 33.7742 -33.1961 12.2113 -33.1961 -134.928 -35.2556 12.2113 -35.2556 -3.46688 GPRESSAVG: 53500 34.1189 -34.7174 13.3736 -35.0996 -133.42 -34.5761 12.5226 -36.2507 -5.22195 TIMING: 53500 CPU: 455.2, 0.00837703/step Wall: 455.2, 0.00837703/step, 0.108203 hours remaining, 3820.320312 MB of memory in use. ENERGY: 53500 1912.9489 10379.1013 6910.7957 88.3824 -67598.3875 -831.5089 0.0000 0.0000 21928.8417 -27209.8263 309.9354 -49138.6680 -27058.6215 309.1945 -590.8999 -572.0437 310871.4644 -34.8736 -34.8409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 136.073 217.113 71.0667 217.113 219.645 -104.521 71.0667 -104.521 178.649 GPRESSURE: 54000 90.3264 92.843 22.0574 339.769 246.634 -150.543 122.71 80.3028 196.053 PRESSAVG: 54000 5.25337 -43.6771 36.436 -43.6771 -85.4838 27.5472 36.436 27.5472 5.54983 GPRESSAVG: 54000 1.81794 -44.5124 35.8481 -43.6887 -84.51 25.9808 34.9271 27.4758 5.87383 TIMING: 54000 CPU: 459.386, 0.00837208/step Wall: 459.386, 0.00837208/step, 0.106977 hours remaining, 3820.320312 MB of memory in use. ENERGY: 54000 1847.4181 10347.0476 6905.8864 94.1004 -67839.9279 -658.1764 0.0000 0.0000 21932.9798 -27370.6721 309.9939 -49303.6519 -27244.7235 310.2615 178.1224 177.6714 310102.8920 -24.8935 -25.6061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 568.326 -154.067 -277.954 -154.067 350.007 661.944 -277.954 661.944 280.482 GPRESSURE: 54500 474.668 -225.311 -251.308 -141.305 603.366 571.341 -470.87 457.956 256.901 PRESSAVG: 54500 79.9347 0.0157688 30.5781 0.0157688 114.478 7.42808 30.5781 7.42808 3.96438 GPRESSAVG: 54500 80.216 -0.729175 30.8006 1.22879 116.24 7.71945 31.9635 6.91671 4.57302 TIMING: 54500 CPU: 463.583, 0.00839286/step Wall: 463.583, 0.00839286/step, 0.106076 hours remaining, 3820.320312 MB of memory in use. ENERGY: 54500 1818.1380 10261.7115 6919.3695 91.2443 -67972.7674 -488.3187 0.0000 0.0000 21795.5632 -27575.0597 308.0517 -49370.6229 -27413.5765 308.7855 399.6050 444.9787 310232.7992 66.1256 67.0098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 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 LDB: ============= START OF LOAD BALANCING ============== 465.246 LDB: ============== END OF LOAD BALANCING =============== 465.246 LDB: =============== DONE WITH MIGRATION ================ 465.247 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 465.583 LDB: Largest compute 1114 load 0.049988 is 16.9% of average load 0.296257 LDB: Average compute 0.010266 is 3.5% of average load 0.296257 LDB: TIME 465.587 LOAD: AVG 0.296257 MAX 0.32258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 465.589 LOAD: AVG 0.296257 MAX 0.32258 PROXIES: TOTAL 1102 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3820.32 MB LDB: TIME 465.592 LOAD: AVG 0.296257 MAX 0.312423 PROXIES: TOTAL 1102 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 465.595 LDB: =============== DONE WITH MIGRATION ================ 465.597 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 -325.804 72.993 -186.674 72.993 166.569 -170.806 -186.674 -170.806 -337.955 GPRESSURE: 55000 -211.747 -72.7611 -132.949 215.323 186.052 -79.9084 -87.101 -329.625 -390.959 PRESSAVG: 55000 26.009 -2.62138 58.1415 -2.62138 -58.527 64.7826 58.1415 64.7826 5.61261 GPRESSAVG: 55000 25.2846 -5.50273 58.7179 -2.37407 -61.0246 65.9319 57.1623 64.2747 6.66174 TIMING: 55000 CPU: 467.817, 0.00846956/step Wall: 467.817, 0.00846956/step, 0.10587 hours remaining, 3820.320312 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 1882.4152 10240.3122 6907.4704 78.7769 -67717.1063 -793.2533 0.0000 0.0000 22071.3741 -27330.0108 311.9499 -49401.3849 -27197.4616 309.2315 -165.7299 -138.8848 309157.0565 -8.9685 -9.6927 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 155.148 -111.166 -6.28255 -111.166 172.075 71.2753 -6.28255 71.2753 849.026 GPRESSURE: 55500 229.397 -122.999 72.0397 -139.519 251.401 97.8193 -92.8084 88.0233 731.817 PRESSAVG: 55500 -27.4728 -46.0903 56.733 -46.0903 -103.705 -20.9533 56.733 -20.9533 11.6216 GPRESSAVG: 55500 -29.2288 -47.3543 56.9087 -46.3311 -101.69 -19.5531 57.5883 -21.0629 10.96 TIMING: 55500 CPU: 472.044, 0.00845313/step Wall: 472.044, 0.00845313/step, 0.10449 hours remaining, 3820.320312 MB of memory in use. ENERGY: 55500 1845.3851 10225.2163 6918.0650 77.7617 -67771.3204 -556.8579 0.0000 0.0000 21893.1798 -27368.5703 309.4314 -49261.7501 -27188.3267 308.5116 392.0829 404.2050 310610.7031 -39.8520 -39.9862 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 474.746 101.484 116.456 101.484 -8.38855 -139.027 116.456 -139.027 446.298 GPRESSURE: 56000 457.321 57.3576 51.5073 11.0093 114.44 -92.2746 -3.36519 49.2366 401.572 PRESSAVG: 56000 57.5345 -34.6479 -12.6436 -34.6479 -85.2341 19.9123 -12.6436 19.9123 -14.3698 GPRESSAVG: 56000 58.497 -36.0757 -13.3195 -35.8339 -86.8444 19.4744 -11.6244 19.6553 -13.0565 TIMING: 56000 CPU: 476.255, 0.00842265/step Wall: 476.255, 0.00842265/step, 0.102944 hours remaining, 3820.320312 MB of memory in use. ENERGY: 56000 1840.4025 10312.3127 6872.2084 84.3346 -67812.6213 -509.4735 0.0000 0.0000 21979.6342 -27233.2024 310.6533 -49212.8365 -27045.9732 309.3506 304.2186 324.4440 310656.0574 -14.0231 -13.8013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 478.746 LDB: ============== END OF LOAD BALANCING =============== 478.747 LDB: =============== DONE WITH MIGRATION ================ 478.747 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 479.089 LDB: Largest compute 1114 load 0.053849 is 18.2% of average load 0.295643 LDB: Average compute 0.010258 is 3.5% of average load 0.295643 LDB: TIME 479.092 LOAD: AVG 0.295643 MAX 0.325199 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 479.094 LOAD: AVG 0.295643 MAX 0.325199 PROXIES: TOTAL 1102 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3820.32 MB LDB: TIME 479.099 LOAD: AVG 0.295643 MAX 0.311623 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 479.102 LDB: =============== DONE WITH MIGRATION ================ 479.105 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 376.051 -144.865 60.9099 -144.865 -721.94 -152.558 60.9099 -152.558 -158.541 GPRESSURE: 56500 290.246 -10.8898 -8.24042 -78.0577 -646.313 -138.184 -176.07 -144.653 -60.7712 PRESSAVG: 56500 -14.5057 -41.4132 -24.7954 -41.4132 19.2484 6.69427 -24.7954 6.69427 -4.17421 GPRESSAVG: 56500 -15.3997 -42.5701 -25.3832 -40.9176 21.1386 7.94838 -25.3094 5.39219 -3.16574 TIMING: 56500 CPU: 480.479, 0.00844815/step Wall: 480.479, 0.00844815/step, 0.102082 hours remaining, 3820.320312 MB of memory in use. ENERGY: 56500 1878.5379 10226.4708 6916.5262 83.6155 -67708.9586 -654.7803 0.0000 0.0000 21658.6536 -27599.9349 306.1167 -49258.5885 -27532.3987 309.2008 -168.1433 -138.9463 311902.4378 0.1895 0.8577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 324.554 -76.8412 56.0514 -76.8412 -325.909 228.012 56.0514 228.012 229.265 GPRESSURE: 57000 322.425 164.119 141.13 206.968 -233.778 378.151 -3.98833 113.723 120.372 PRESSAVG: 57000 -42.5545 -38.0285 -11.0724 -38.0285 -110.016 26.1379 -11.0724 26.1379 -11.2918 GPRESSAVG: 57000 -42.021 -38.7016 -10.8247 -37.2639 -111.293 27.286 -11.6028 26.6806 -9.67887 TIMING: 57000 CPU: 484.695, 0.00843156/step Wall: 484.695, 0.00843156/step, 0.10071 hours remaining, 3820.320312 MB of memory in use. ENERGY: 57000 1856.7542 10280.6860 6885.4653 85.3112 -67603.4894 -803.2062 0.0000 0.0000 21763.8137 -27534.6652 307.6030 -49298.4790 -27434.7450 307.7381 75.9699 69.6732 310861.8586 -54.6206 -54.3311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 157.055 240.422 -80.8239 240.422 387.739 129.618 -80.8239 129.618 -587.142 GPRESSURE: 57500 60.314 101.19 51.0748 203.79 546.693 269.731 -61.4138 -181.039 -588.969 PRESSAVG: 57500 -138.51 -13.6315 8.2346 -13.6315 -99.5116 -0.204195 8.2346 -0.204195 -17.4171 GPRESSAVG: 57500 -137.014 -13.7127 10.1826 -13.4799 -99.4478 0.649717 7.1777 -1.19735 -16.3517 TIMING: 57500 CPU: 488.908, 0.00842488/step Wall: 488.908, 0.00842488/step, 0.0994604 hours remaining, 3820.320312 MB of memory in use. ENERGY: 57500 1875.8462 10371.5978 6950.8326 85.5766 -67802.3150 -539.1481 0.0000 0.0000 21986.9264 -27070.6834 310.7564 -49057.6098 -26839.2304 308.5410 -14.1160 6.0125 310749.0788 -85.1461 -84.2711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 492.223 LDB: ============== END OF LOAD BALANCING =============== 492.223 LDB: =============== DONE WITH MIGRATION ================ 492.225 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 492.561 LDB: Largest compute 1114 load 0.051057 is 17.3% of average load 0.295391 LDB: Average compute 0.010241 is 3.5% of average load 0.295391 LDB: TIME 492.563 LOAD: AVG 0.295391 MAX 0.329097 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 492.566 LOAD: AVG 0.295391 MAX 0.329097 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: TIME 492.569 LOAD: AVG 0.295391 MAX 0.31158 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 492.571 LDB: =============== DONE WITH MIGRATION ================ 492.574 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 -452.389 136.343 104.845 136.343 -236.117 -65.4044 104.845 -65.4044 117.738 GPRESSURE: 58000 -421.133 -32.1326 -19.3044 184.036 -160.342 143.608 93.0865 59.8455 54.0461 PRESSAVG: 58000 89.0832 -12.1458 12.0909 -12.1458 77.0629 70.8226 12.0909 70.8226 -5.42558 GPRESSAVG: 58000 87.8843 -12.4668 11.8472 -10.4819 77.1848 68.8293 9.66887 70.9213 -4.23419 TIMING: 58000 CPU: 493.132, 0.00844895/step Wall: 493.132, 0.00844895/step, 0.0985711 hours remaining, 3820.320312 MB of memory in use. ENERGY: 58000 1824.1337 10488.0752 6954.3429 89.8488 -67705.9842 -746.9011 0.0000 0.0000 21758.3101 -27338.1746 307.5252 -49096.4847 -27339.2865 311.2118 -190.2561 -175.8095 310859.7016 53.5735 53.6117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -147.25 388.759 -87.0995 388.759 -95.2365 284.126 -87.0995 284.126 -711.689 GPRESSURE: 58500 19.8322 207.257 -228.444 221.235 -278.295 237.346 -73.5361 182.148 -609.126 PRESSAVG: 58500 2.83232 -55.8507 3.97116 -55.8507 -74.7883 9.76823 3.97116 9.76823 -12.6092 GPRESSAVG: 58500 5.00961 -54.5379 5.6538 -58.6883 -73.5225 8.77353 2.27511 8.44308 -10.939 TIMING: 58500 CPU: 497.327, 0.00838909/step Wall: 497.327, 0.00838909/step, 0.0967076 hours remaining, 3820.320312 MB of memory in use. ENERGY: 58500 1864.2227 10251.3994 6899.1344 83.3533 -67777.9338 -649.6921 0.0000 0.0000 22036.6084 -27292.9078 311.4585 -49329.5162 -27116.5891 310.2836 -318.0584 -289.1960 310893.3985 -28.1884 -26.4840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 -618.781 -228.243 -327.29 -228.243 198.392 -268.328 -327.29 -268.328 -101.708 GPRESSURE: 59000 -405.599 -149.968 -386.61 133.601 180.831 -397.061 -96.262 -65.357 -215.141 PRESSAVG: 59000 111.413 -25.2464 49.212 -25.2464 -26.0671 -25.0738 49.212 -25.0738 -5.11834 GPRESSAVG: 59000 112.068 -26.2669 50.2921 -23.9568 -25.45 -24.7178 50.3287 -24.9005 -6.27746 TIMING: 59000 CPU: 501.53, 0.00840576/step Wall: 501.53, 0.00840576/step, 0.0957323 hours remaining, 3820.320312 MB of memory in use. ENERGY: 59000 1861.3983 10235.1212 6949.3211 88.8807 -67883.0339 -671.7900 0.0000 0.0000 21964.2371 -27455.8654 310.4357 -49420.1025 -27301.9695 310.2208 -174.0325 -146.6363 309517.1146 26.7427 26.7802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 505.684 LDB: ============== END OF LOAD BALANCING =============== 505.685 LDB: =============== DONE WITH MIGRATION ================ 505.686 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 506.021 LDB: Largest compute 1114 load 0.054597 is 18.5% of average load 0.295792 LDB: Average compute 0.010259 is 3.5% of average load 0.295792 LDB: TIME 506.023 LOAD: AVG 0.295792 MAX 0.320494 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 506.026 LOAD: AVG 0.295792 MAX 0.320494 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: TIME 506.029 LOAD: AVG 0.295792 MAX 0.312023 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 506.031 LDB: =============== DONE WITH MIGRATION ================ 506.034 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 411.057 -444.109 -202.913 -444.109 499.008 -103.255 -202.913 -103.255 398.884 GPRESSURE: 59500 369.429 -217.855 -176.339 -471.282 588.549 -257.639 82.5887 -49.8152 352.599 PRESSAVG: 59500 52.4188 10.6275 77.9964 10.6275 -5.42547 3.3596 77.9964 3.3596 -2.1897 GPRESSAVG: 59500 52.4047 8.05671 75.1479 10.6208 -4.61877 2.69851 75.8198 3.45724 -2.66771 TIMING: 59500 CPU: 505.736, 0.00841235/step Wall: 505.736, 0.00841235/step, 0.0946389 hours remaining, 3820.320312 MB of memory in use. ENERGY: 59500 1880.0862 10286.2141 6901.7587 89.9207 -67757.0755 -626.7106 0.0000 0.0000 21836.4957 -27389.3106 308.6302 -49225.8064 -27235.6578 309.4799 436.3167 436.8592 310152.2297 14.9346 15.0394 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 157.346 -266.469 211.775 -266.469 224.631 -261.083 211.775 -261.083 556.429 GPRESSURE: 60000 257.425 -300.229 224.054 -276.87 248.852 -189.438 43.1316 -185.247 393.891 PRESSAVG: 60000 85.8587 3.80852 23.2124 3.80852 -32.9881 40.9256 23.2124 40.9256 -0.345565 GPRESSAVG: 60000 84.507 3.01966 20.5093 3.3841 -34.7086 40.5194 25.3675 41.942 -0.0288097 TIMING: 60000 CPU: 509.96, 0.00844823/step Wall: 509.96, 0.00844823/step, 0.0938692 hours remaining, 3820.320312 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 1801.2052 10278.6850 6971.5620 79.9418 -67653.9411 -706.5273 0.0000 0.0000 21858.1445 -27370.9299 308.9362 -49229.0744 -27210.9078 310.4529 312.8022 300.0561 309124.5927 17.5084 16.5899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE AT STEP 60500 WRITING COORDINATES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 461.044 -12.355 107.946 -12.355 -36.8533 -160.817 107.946 -160.817 22.9912 GPRESSURE: 60500 559.909 43.7684 76.4705 -25.3255 -102.339 -334.348 220.82 -109.501 35.6062 PRESSAVG: 60500 109.399 -3.69081 -5.26724 -3.69081 -33.7442 -2.1093 -5.26724 -2.1093 -4.97444 GPRESSAVG: 60500 109.241 -2.21025 -7.69201 -5.28093 -34.1221 -3.59592 -3.57306 0.822551 -4.7516 TIMING: 60500 CPU: 514.176, 0.00843317/step Wall: 514.176, 0.00843318/step, 0.0925307 hours remaining, 3820.320312 MB of memory in use. ENERGY: 60500 1886.7498 10277.6982 6954.3746 89.8567 -67726.7848 -585.3017 0.0000 0.0000 21734.0041 -27369.4032 307.1816 -49103.4073 -27340.7912 310.6642 149.0606 164.3920 310384.1647 23.5601 23.4556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 519.179 LDB: ============== END OF LOAD BALANCING =============== 519.179 LDB: =============== DONE WITH MIGRATION ================ 519.181 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 519.524 LDB: Largest compute 3195 load 0.051288 is 17.3% of average load 0.296518 LDB: Average compute 0.010297 is 3.5% of average load 0.296518 LDB: TIME 519.527 LOAD: AVG 0.296518 MAX 0.328179 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 519.529 LOAD: AVG 0.296518 MAX 0.328179 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: TIME 519.534 LOAD: AVG 0.296518 MAX 0.312779 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 519.536 LDB: =============== DONE WITH MIGRATION ================ 519.538 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 -338.316 -214.968 -11.9783 -214.968 -282.484 19.6938 -11.9783 19.6938 -773.092 GPRESSURE: 61000 -318.941 -411.493 78.0386 -168.625 -232.651 -9.19895 37.0927 33.8641 -755.03 PRESSAVG: 61000 -77.2759 -8.62469 33.7819 -8.62469 -115.246 -29.6771 33.7819 -29.6771 -1.29872 GPRESSAVG: 61000 -75.0936 -8.16651 34.3945 -10.0823 -117.001 -31.1581 33.7094 -28.948 -0.106357 TIMING: 61000 CPU: 518.411, 0.00846978/step Wall: 518.411, 0.00846978/step, 0.0917559 hours remaining, 3820.320312 MB of memory in use. ENERGY: 61000 1851.1975 10195.4419 6924.6502 84.6487 -67595.6470 -855.2092 0.0000 0.0000 21987.7058 -27407.2122 310.7674 -49394.9180 -27126.9347 308.5808 -464.6307 -435.5405 309942.2583 -64.6068 -64.0669 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 672.918 -45.1916 -114.307 -45.1916 -544.11 -280.544 -114.307 -280.544 -22.3514 GPRESSURE: 61500 631.204 -218.28 -238.902 -96.1696 -359.814 -327.301 -52.7555 -224.959 -142.75 PRESSAVG: 61500 -19.0303 -49.8866 25.1046 -49.8866 -70.8792 -74.7094 25.1046 -74.7094 6.71104 GPRESSAVG: 61500 -19.0814 -50.7133 26.2026 -52.745 -69.8607 -76.2214 25.3406 -73.4993 7.57123 TIMING: 61500 CPU: 522.656, 0.00848907/step Wall: 522.656, 0.00848907/step, 0.0907859 hours remaining, 3820.320312 MB of memory in use. ENERGY: 61500 1861.3692 10257.6602 6934.5639 100.6577 -67663.2131 -709.2857 0.0000 0.0000 21845.8765 -27372.3714 308.7628 -49218.2478 -27253.5540 309.7492 35.4856 42.8801 310789.9006 -27.7328 -27.1236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 -338.651 4.90566 -312.77 4.90566 -186.138 -191.061 -312.77 -191.061 479.225 GPRESSURE: 62000 -276.426 -34.1235 -316.935 8.339 -59.3195 -214.344 -311.98 -137.916 383.603 PRESSAVG: 62000 -17.0304 -86.4697 -20.3029 -86.4697 -206.91 -52.2533 -20.3029 -52.2533 8.59749 GPRESSAVG: 62000 -17.8976 -87.0176 -17.2459 -87.4759 -206.913 -52.1695 -21.3922 -53.4509 9.06884 TIMING: 62000 CPU: 526.906, 0.00850041/step Wall: 526.906, 0.00850041/step, 0.0897265 hours remaining, 3820.320312 MB of memory in use. ENERGY: 62000 1861.0796 10401.1602 6914.2854 92.0743 -67811.7805 -703.3384 0.0000 0.0000 21865.7094 -27380.8101 309.0431 -49246.5195 -27170.0531 308.6101 -15.1881 15.9525 310557.8922 -71.7811 -71.9139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -219.489 -156.74 242.34 -156.74 -639.969 -30.7861 242.34 -30.7861 139.958 GPRESSURE: 62500 -99.1013 48.0202 218.438 -357.074 -634.613 -66.9398 231.88 114.472 109.87 PRESSAVG: 62500 6.52982 -59.4691 -21.2789 -59.4691 -99.705 -59.5519 -21.2789 -59.5519 6.9109 GPRESSAVG: 62500 7.07819 -58.153 -20.4163 -60.1866 -104.245 -60.1121 -23.8759 -60.2839 6.44454 TIMING: 62500 CPU: 531.154, 0.00849562/step Wall: 531.154, 0.00849562/step, 0.088496 hours remaining, 3820.320312 MB of memory in use. ENERGY: 62500 1849.7767 10284.9200 6930.4563 86.9524 -67587.3490 -802.8900 0.0000 0.0000 21966.0162 -27272.1175 310.4608 -49238.1337 -27096.9270 310.1039 -239.8336 -207.9481 309329.8886 -28.7548 -30.2408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 532.811 LDB: ============== END OF LOAD BALANCING =============== 532.812 LDB: =============== DONE WITH MIGRATION ================ 532.813 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 533.158 LDB: Largest compute 3195 load 0.052622 is 17.8% of average load 0.295883 LDB: Average compute 0.010294 is 3.5% of average load 0.295883 LDB: TIME 533.161 LOAD: AVG 0.295883 MAX 0.332792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 533.163 LOAD: AVG 0.295883 MAX 0.332792 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: TIME 533.167 LOAD: AVG 0.295883 MAX 0.312167 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 533.17 LDB: =============== DONE WITH MIGRATION ================ 533.172 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 567.582 26.1949 -199.309 26.1949 161.231 -44.2055 -199.309 -44.2055 -183.434 GPRESSURE: 63000 579.496 -168.068 -158.228 -79.613 135.483 80.1602 -256.147 -144.992 -175.145 PRESSAVG: 63000 15.6316 -48.7703 -38.091 -48.7703 -80.3348 -49.5729 -38.091 -49.5729 1.17792 GPRESSAVG: 63000 15.2048 -49.3469 -38.459 -47.3976 -81.7023 -49.0324 -38.1595 -49.6394 1.34426 TIMING: 63000 CPU: 535.384, 0.00846055/step Wall: 535.384, 0.00846055/step, 0.0869557 hours remaining, 3820.320312 MB of memory in use. ENERGY: 63000 1833.0946 10307.3924 6926.7239 75.2789 -67702.0649 -796.5359 0.0000 0.0000 21878.1464 -27477.9646 309.2189 -49356.1111 -27412.7875 310.1535 181.7932 179.9449 310758.4199 -21.1751 -21.7178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE AT STEP 63500 WRITING COORDINATES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 682.952 -98.9257 -124.443 -98.9257 -46.2667 -327.95 -124.443 -327.95 185.613 GPRESSURE: 63500 455.343 -67.4386 -156.239 -85.1933 86.1426 -461.458 -170.699 -275.993 317.59 PRESSAVG: 63500 42.2131 -18.4217 0.745575 -18.4217 -74.1432 -62.2511 0.745575 -62.2511 -18.8934 GPRESSAVG: 63500 42.8357 -17.5027 -0.228594 -19.6945 -74.8406 -63.9038 1.49574 -63.2729 -20.3485 TIMING: 63500 CPU: 539.599, 0.00843025/step Wall: 539.599, 0.00843025/step, 0.0854733 hours remaining, 3820.320312 MB of memory in use. ENERGY: 63500 1881.8182 10269.7793 6939.9295 84.0275 -68137.7694 -590.3497 0.0000 0.0000 22041.0319 -27511.5327 311.5211 -49552.5646 -27259.0652 308.8120 274.0995 286.3586 308868.3633 -16.9412 -17.4511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64000 TO 310 KELVIN. PRESSURE: 64000 178.475 273.531 406.349 273.531 124.683 36.167 406.349 36.167 -139.337 GPRESSURE: 64000 169.69 355.013 244.081 195.086 265.993 46.6505 287.173 -89.9881 -167.796 PRESSAVG: 64000 86.3168 -11.605 33.2127 -11.605 18.2395 44.2289 33.2127 44.2289 1.33149 GPRESSAVG: 64000 85.7822 -14.8029 34.2211 -10.4058 16.7114 44.1453 29.6543 43.864 2.48082 TIMING: 64000 CPU: 543.811, 0.00842358/step Wall: 543.811, 0.00842357/step, 0.0842357 hours remaining, 3820.320312 MB of memory in use. ENERGY: 64000 1851.4085 10319.9868 6863.1895 84.0940 -67849.2301 -623.2649 0.0000 0.0000 21755.4328 -27598.3835 307.4845 -49353.8163 -27466.7625 309.2379 54.6069 89.2955 310164.5724 35.2959 34.9915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 546.295 LDB: ============== END OF LOAD BALANCING =============== 546.295 LDB: =============== DONE WITH MIGRATION ================ 546.296 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 546.631 LDB: Largest compute 1114 load 0.052543 is 17.7% of average load 0.296616 LDB: Average compute 0.010294 is 3.5% of average load 0.296616 LDB: TIME 546.634 LOAD: AVG 0.296616 MAX 0.324075 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 546.636 LOAD: AVG 0.296616 MAX 0.324075 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: TIME 546.638 LOAD: AVG 0.296616 MAX 0.312484 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 546.641 LDB: =============== DONE WITH MIGRATION ================ 546.643 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -258.546 -23.1754 -181.75 -23.1754 40.8957 -247.613 -181.75 -247.613 -538.41 GPRESSURE: 64500 -383.248 -176.679 -223.506 -139.691 127.657 -361.876 -103.97 -85.0023 -511.523 PRESSAVG: 64500 9.10577 -9.36215 7.67057 -9.36215 -80.3812 -4.93134 7.67057 -4.93134 -12.3915 GPRESSAVG: 64500 10.991 -8.91794 7.62447 -8.40904 -80.2243 -5.15871 9.59152 -3.64791 -9.68017 TIMING: 64500 CPU: 548.008, 0.00839353/step Wall: 548.008, 0.00839353/step, 0.0827695 hours remaining, 3820.320312 MB of memory in use. ENERGY: 64500 1874.7242 10371.0517 6879.0594 89.6925 -67970.5985 -688.3154 0.0000 0.0000 21890.0885 -27554.2976 309.3877 -49444.3861 -27355.2369 307.6842 -252.0201 -255.7044 310799.6696 -27.8890 -26.3045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 174.575 367.837 -53.7416 367.837 -29.2505 398.535 -53.7416 398.535 -79.5065 GPRESSURE: 65000 285.226 258.999 -58.4095 321.573 6.59904 437.45 -21.8608 332.686 -187.521 PRESSAVG: 65000 -7.32398 -19.0766 -2.43524 -19.0766 -41.0828 58.9624 -2.43524 58.9624 1.1123 GPRESSAVG: 65000 -6.08961 -18.5233 -3.2195 -18.0049 -40.8001 57.0186 -0.81367 59.2926 1.80699 TIMING: 65000 CPU: 552.227, 0.00843894/step Wall: 552.227, 0.00843894/step, 0.0820452 hours remaining, 3820.320312 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 1806.6329 10237.5113 6921.3419 86.9706 -67681.0967 -770.9117 0.0000 0.0000 21926.5219 -27473.0299 309.9026 -49399.5517 -27279.3325 308.1111 21.9394 34.7681 310812.5450 -15.7648 -15.0276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -514.725 52.5606 236.145 52.5606 1.55574 164.49 236.145 164.49 112.727 GPRESSURE: 65500 -656.411 49.5691 422.884 30.5195 235.356 258.565 253.087 -8.63058 123.03 PRESSAVG: 65500 42.8253 -37.0392 -12.3922 -37.0392 -49.1699 31.1198 -12.3922 31.1198 -1.38432 GPRESSAVG: 65500 40.4028 -37.1174 -12.9368 -39.043 -49.1207 30.5973 -9.3764 31.8951 -1.82877 TIMING: 65500 CPU: 556.43, 0.0084063/step Wall: 556.43, 0.0084063/step, 0.0805604 hours remaining, 3820.320312 MB of memory in use. ENERGY: 65500 1875.0882 10373.8394 6940.5686 80.3543 -67635.1388 -746.3191 0.0000 0.0000 22022.5073 -27089.1002 311.2592 -49111.6075 -26910.1135 309.4869 -133.4806 -99.3417 309821.8400 -2.5763 -3.5155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 559.767 LDB: ============== END OF LOAD BALANCING =============== 559.768 LDB: =============== DONE WITH MIGRATION ================ 559.769 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 560.106 LDB: Largest compute 3195 load 0.051969 is 17.5% of average load 0.296286 LDB: Average compute 0.010281 is 3.5% of average load 0.296286 LDB: TIME 560.109 LOAD: AVG 0.296286 MAX 0.330287 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 560.111 LOAD: AVG 0.296286 MAX 0.330287 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: TIME 560.116 LOAD: AVG 0.296286 MAX 0.312562 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 560.119 LDB: =============== DONE WITH MIGRATION ================ 560.121 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 -398.744 199.828 -45.152 199.828 -56.2884 70.8055 -45.152 70.8055 460.493 GPRESSURE: 66000 -355.992 -106.922 -21.4998 83.1251 -165.866 -82.1696 -8.65754 179.028 656.566 PRESSAVG: 66000 27.9524 -24.6826 -15.1316 -24.6826 119.618 -19.4749 -15.1316 -19.4749 6.58909 GPRESSAVG: 66000 29.4474 -24.3692 -15.4667 -23.8804 118.547 -19.9803 -14.6489 -16.5156 7.43126 TIMING: 66000 CPU: 560.663, 0.00846564/step Wall: 560.663, 0.00846565/step, 0.0799533 hours remaining, 3820.320312 MB of memory in use. ENERGY: 66000 1894.8468 10369.4591 6916.6184 100.2401 -67739.7166 -663.4907 0.0000 0.0000 22113.5086 -27008.5344 312.5454 -49122.0430 -26690.2206 310.2695 1.8203 44.9029 309783.3856 51.3865 51.8085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -649.07 282.21 68.7056 282.21 163.088 82.9755 68.7056 82.9755 105.371 GPRESSURE: 66500 -524.325 260.667 219.657 123.738 223.925 -61.0738 150.478 -58.4067 40.7078 PRESSAVG: 66500 37.9914 -10.0367 -7.45888 -10.0367 138.488 -25.2748 -7.45888 -25.2748 -4.7618 GPRESSAVG: 66500 37.2785 -6.75981 -5.85856 -10.5354 138.036 -26.7836 -6.83856 -26.8417 -5.91735 TIMING: 66500 CPU: 564.933, 0.00854048/step Wall: 564.933, 0.00854048/step, 0.0794739 hours remaining, 3820.320312 MB of memory in use. ENERGY: 66500 1894.6919 10395.1320 6960.2616 82.1367 -67716.6986 -571.1718 0.0000 0.0000 21816.1178 -27139.5304 308.3422 -48955.6482 -27029.9177 311.5390 -126.8706 -86.5640 310494.3215 57.2391 56.4657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 181.298 17.465 -146.17 17.465 -208.178 -243.605 -146.17 -243.605 -577.039 GPRESSURE: 67000 83.5479 141.961 -113.416 44.8204 -103.252 -239.631 -76.3757 -359.475 -584.616 PRESSAVG: 67000 55.6429 47.3651 8.55458 47.3651 46.0565 13.8687 8.55458 13.8687 5.04708 GPRESSAVG: 67000 56.3414 47.1773 8.66004 47.5606 45.7953 14.6047 11.5131 13.1902 5.6803 TIMING: 67000 CPU: 569.181, 0.00849593/step Wall: 569.181, 0.00849593/step, 0.0778794 hours remaining, 3820.320312 MB of memory in use. ENERGY: 67000 1895.1698 10297.1696 6961.1880 84.0824 -67892.4007 -681.4168 0.0000 0.0000 21841.7723 -27494.4353 308.7048 -49336.2076 -27445.9048 310.0412 -201.3066 -201.4402 310532.3115 35.5822 35.9390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 573.362 LDB: ============== END OF LOAD BALANCING =============== 573.362 LDB: =============== DONE WITH MIGRATION ================ 573.363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 573.702 LDB: Largest compute 1114 load 0.052250 is 17.7% of average load 0.295299 LDB: Average compute 0.010257 is 3.5% of average load 0.295299 LDB: TIME 573.704 LOAD: AVG 0.295299 MAX 0.322911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.32 MB LDB: TIME 573.707 LOAD: AVG 0.295299 MAX 0.322911 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: TIME 573.711 LOAD: AVG 0.295299 MAX 0.311487 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.32 MB LDB: ============== END OF LOAD BALANCING =============== 573.714 LDB: =============== DONE WITH MIGRATION ================ 573.716 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 -366.942 -391.995 176.921 -391.995 -163.938 462.896 176.921 462.896 -14.3438 GPRESSURE: 67500 -351.558 -424.136 136.009 -282.932 -159.757 366.725 337.613 353.908 -1.43523 PRESSAVG: 67500 19.5276 6.29907 15.6954 6.29907 -38.6455 31.6392 15.6954 31.6392 7.19204 GPRESSAVG: 67500 20.5651 5.17891 14.3926 8.24177 -39.1813 31.2512 17.3625 31.4371 5.80417 TIMING: 67500 CPU: 573.414, 0.00846564/step Wall: 573.414, 0.00846564/step, 0.0764259 hours remaining, 3820.320312 MB of memory in use. ENERGY: 67500 1839.7548 10248.8451 6935.4681 81.9466 -67850.7726 -531.2264 0.0000 0.0000 21811.3768 -27464.6076 308.2752 -49275.9844 -27281.0501 308.7315 -181.7412 -170.9168 310240.3923 -3.9753 -4.2707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 -10.0028 -273.371 108.019 -273.371 3.68912 -8.66149 108.019 -8.66149 -291.492 GPRESSURE: 68000 -86.0778 -136.954 80.483 -302.865 88.5407 -235.99 123.507 185.61 -293.696 PRESSAVG: 68000 3.02634 3.70697 21.8949 3.70697 7.1066 -68.1368 21.8949 -68.1368 8.85478 GPRESSAVG: 68000 2.74065 4.40486 20.8011 3.95697 7.98951 -66.2175 21.6694 -70.4912 7.47616 TIMING: 68000 CPU: 577.599, 0.00836976/step Wall: 577.599, 0.00836976/step, 0.0743978 hours remaining, 3820.320312 MB of memory in use. ENERGY: 68000 1917.6977 10332.3131 6872.6559 93.8744 -67831.2113 -593.3610 0.0000 0.0000 21931.1337 -27276.8975 309.9678 -49208.0313 -27195.7469 309.3823 -99.2684 -97.0778 310347.6710 6.3292 6.0688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 60.2285 86.7566 -197.884 86.7566 656.259 -60.3656 -197.884 -60.3656 -34.1162 GPRESSURE: 68500 42.762 48.7136 -380.768 248.927 730.791 -103.048 -210.559 -145.016 -26.3255 PRESSAVG: 68500 8.55578 19.4665 29.3492 19.4665 70.3221 11.9186 29.3492 11.9186 -2.09301 GPRESSAVG: 68500 7.55209 20.1385 30.573 18.0296 72.0247 12.9583 28.3534 12.8789 -3.50737 TIMING: 68500 CPU: 581.785, 0.00837219/step Wall: 581.785, 0.00837219/step, 0.0732567 hours remaining, 3826.320312 MB of memory in use. ENERGY: 68500 1884.8072 10314.2495 6905.1182 89.5346 -67975.9172 -556.8602 0.0000 0.0000 21892.2427 -27446.8251 309.4181 -49339.0678 -27263.0737 309.0821 227.4569 249.0758 310338.6338 25.5950 25.3565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 586.779 LDB: ============== END OF LOAD BALANCING =============== 586.779 LDB: =============== DONE WITH MIGRATION ================ 586.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 587.116 LDB: Largest compute 3195 load 0.046718 is 15.8% of average load 0.296225 LDB: Average compute 0.010291 is 3.5% of average load 0.296225 LDB: TIME 587.119 LOAD: AVG 0.296225 MAX 0.32919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.32 MB LDB: TIME 587.122 LOAD: AVG 0.296225 MAX 0.32919 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3826.32 MB LDB: TIME 587.127 LOAD: AVG 0.296225 MAX 0.312511 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3826.32 MB LDB: ============== END OF LOAD BALANCING =============== 587.129 LDB: =============== DONE WITH MIGRATION ================ 587.131 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 171.385 12.4576 -193.581 12.4576 -175.604 348.064 -193.581 348.064 -373.817 GPRESSURE: 69000 190.102 -26.5897 -160.595 257.747 -107.972 290.529 -214.59 83.5944 -350.532 PRESSAVG: 69000 117.161 18.2795 51.123 18.2795 110.628 -26.0709 51.123 -26.0709 -0.699727 GPRESSAVG: 69000 116.084 18.7854 48.9611 18.6961 111.151 -26.8659 52.9088 -25.2801 -1.72955 TIMING: 69000 CPU: 585.999, 0.00842671/step Wall: 585.999, 0.00842671/step, 0.0725633 hours remaining, 3826.320312 MB of memory in use. ENERGY: 69000 1855.0307 10409.1746 6950.4940 92.9395 -67868.8144 -607.8539 0.0000 0.0000 22039.3082 -27129.7212 311.4967 -49169.0295 -26842.6905 309.6358 -126.0119 -89.4672 309808.5385 75.6965 75.1685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 -171.937 -24.8253 -219.265 -24.8253 197.557 134.742 -219.265 134.742 -659.4 GPRESSURE: 69500 -286.741 -92.7071 -148.956 -109.379 236.41 -4.78355 -229.998 197.209 -494.899 PRESSAVG: 69500 37.1103 -13.2358 -12.3882 -13.2358 48.398 -12.8134 -12.3882 -12.8134 -2.88347 GPRESSAVG: 69500 38.7371 -13.6408 -13.3765 -11.1072 49.0885 -10.223 -10.9572 -12.9283 -1.25308 TIMING: 69500 CPU: 590.167, 0.00833728/step Wall: 590.167, 0.00833728/step, 0.0706353 hours remaining, 3826.320312 MB of memory in use. ENERGY: 69500 1847.9752 10180.8911 6903.9348 84.1631 -67620.5346 -693.5683 0.0000 0.0000 22198.5489 -27098.5897 313.7474 -49297.1387 -26861.4159 310.4119 -211.2601 -181.7436 311894.0004 27.5416 28.8575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 -193.963 95.7857 394.052 95.7857 -119.664 208.045 394.052 208.045 87.9589 GPRESSURE: 70000 -39.651 -28.5063 184.515 78.6827 -153.635 168.26 487.758 113.533 27.554 PRESSAVG: 70000 -5.9829 -35.7486 -50.7999 -35.7486 123.673 37.0122 -50.7999 37.0122 3.1221 GPRESSAVG: 70000 -4.31889 -38.3115 -50.3134 -34.6395 124.65 37.1451 -51.2649 37.0306 2.20741 TIMING: 70000 CPU: 594.345, 0.00835634/step Wall: 594.345, 0.00835634/step, 0.0696362 hours remaining, 3826.320312 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 1882.5725 10250.4714 6886.7666 93.3264 -67531.2960 -782.4642 0.0000 0.0000 21776.4760 -27424.1473 307.7819 -49200.6233 -27322.4397 310.2669 -75.2226 -55.2441 310750.4093 40.2708 40.8462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 325.748 184.497 -163.868 184.497 140.346 -225.526 -163.868 -225.526 179.574 GPRESSURE: 70500 444.018 211.099 -244.896 137.304 -24.5535 -156.577 -97.6453 -184.3 244.972 PRESSAVG: 70500 42.8246 26.4656 46.799 26.4656 76.8333 15.1428 46.799 15.1428 5.20736 GPRESSAVG: 70500 41.3471 24.248 44.1959 25.3488 78.8877 16.1858 47.7395 13.7569 5.74487 TIMING: 70500 CPU: 598.543, 0.00839464/step Wall: 598.543, 0.00839464/step, 0.0687894 hours remaining, 3838.320312 MB of memory in use. ENERGY: 70500 1885.8844 10316.0567 6943.7381 81.2455 -68040.3408 -633.0813 0.0000 0.0000 21835.0962 -27611.4012 308.6104 -49446.4974 -27516.6983 309.5008 215.2226 221.4789 309263.8822 41.6218 41.9932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 600.193 LDB: ============== END OF LOAD BALANCING =============== 600.193 LDB: =============== DONE WITH MIGRATION ================ 600.194 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 600.527 LDB: Largest compute 3195 load 0.056023 is 18.9% of average load 0.295836 LDB: Average compute 0.010277 is 3.5% of average load 0.295836 LDB: TIME 600.53 LOAD: AVG 0.295836 MAX 0.328466 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.32 MB LDB: TIME 600.533 LOAD: AVG 0.295836 MAX 0.328466 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.32 MB LDB: TIME 600.537 LOAD: AVG 0.295836 MAX 0.311908 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.32 MB LDB: ============== END OF LOAD BALANCING =============== 600.539 LDB: =============== DONE WITH MIGRATION ================ 600.542 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 -22.7193 -219.042 73.9746 -219.042 613.348 256.305 73.9746 256.305 634.567 GPRESSURE: 71000 -36.9302 -75.1002 65.1919 -97.4025 749.114 299.29 -4.74687 191.509 579.982 PRESSAVG: 71000 159.976 27.708 95.3138 27.708 59.0289 36.2377 95.3138 36.2377 10.8394 GPRESSAVG: 71000 158.608 29.66 94.3353 27.0028 61.007 35.6187 93.6818 35.4018 11.6337 TIMING: 71000 CPU: 602.75, 0.00841454/step Wall: 602.75, 0.00841454/step, 0.0677838 hours remaining, 3838.320312 MB of memory in use. ENERGY: 71000 1882.6541 10377.7413 6911.5045 79.6778 -67802.1651 -589.4582 0.0000 0.0000 21936.6824 -27203.3632 310.0462 -49140.0456 -26951.0881 309.4081 408.3987 430.7218 309515.1562 76.6147 77.0829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -251.08 -182.63 -77.7106 -182.63 184.268 -271.639 -77.7106 -271.639 168.193 GPRESSURE: 71500 -242.703 -187.872 -20.4847 -232.061 259.864 -148.552 -99.7232 -222.165 71.6422 PRESSAVG: 71500 31.8337 34.5678 -49.4777 34.5678 70.4987 77.9647 -49.4777 77.9647 18.8622 GPRESSAVG: 71500 33.5494 35.8545 -49.869 32.882 70.2424 76.5651 -49.3298 80.3008 17.1421 TIMING: 71500 CPU: 606.932, 0.00836351/step Wall: 606.932, 0.00836351/step, 0.0662112 hours remaining, 3838.320312 MB of memory in use. ENERGY: 71500 1898.0472 10396.2082 6840.9621 84.9878 -67914.0723 -756.8675 0.0000 0.0000 21916.2980 -27534.4364 309.7581 -49450.7344 -27470.3124 310.0360 33.7936 29.6009 309635.3124 40.3982 40.3113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 211.04 -198.427 -427.554 -198.427 113.348 34.7927 -427.554 34.7927 -146.809 GPRESSURE: 72000 199.499 -214.772 -425.917 -153.053 220.286 -216.105 -412.456 -24.3742 -239.928 PRESSAVG: 72000 12.3988 -39.3221 -9.58787 -39.3221 51.3812 48.9345 -9.58787 48.9345 4.24944 GPRESSAVG: 72000 13.3132 -38.9279 -8.92704 -39.0569 49.9673 47.9364 -9.92912 50.142 4.76748 TIMING: 72000 CPU: 611.136, 0.00840915/step Wall: 611.136, 0.00840915/step, 0.0654045 hours remaining, 3838.320312 MB of memory in use. ENERGY: 72000 1820.4687 10414.7106 6840.6249 89.5895 -67814.2971 -742.1636 0.0000 0.0000 21944.5658 -27446.5014 310.1576 -49391.0671 -27273.2569 309.2462 59.1928 59.9525 308979.9823 22.6765 22.6827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 613.633 LDB: ============== END OF LOAD BALANCING =============== 613.633 LDB: =============== DONE WITH MIGRATION ================ 613.634 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 613.972 LDB: Largest compute 3195 load 0.048554 is 16.3% of average load 0.296995 LDB: Average compute 0.010327 is 3.5% of average load 0.296995 LDB: TIME 613.975 LOAD: AVG 0.296995 MAX 0.323491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.32 MB LDB: TIME 613.977 LOAD: AVG 0.296995 MAX 0.323491 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.32 MB LDB: TIME 613.981 LOAD: AVG 0.296995 MAX 0.313292 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.32 MB LDB: ============== END OF LOAD BALANCING =============== 613.983 LDB: =============== DONE WITH MIGRATION ================ 613.986 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 196.417 -225.027 173.293 -225.027 -188.055 -215.409 173.293 -215.409 -197.93 GPRESSURE: 72500 205.37 -357.92 218.583 95.3619 44.425 -284.784 169.672 -193.257 -342.867 PRESSAVG: 72500 95.4612 -124.282 -41.7079 -124.282 68.8815 -14.6677 -41.7079 -14.6677 5.74914 GPRESSAVG: 72500 94.5388 -124.471 -41.0974 -124.048 69.5604 -15.618 -41.1987 -12.3702 5.49402 TIMING: 72500 CPU: 615.359, 0.00844582/step Wall: 615.359, 0.00844582/step, 0.0645167 hours remaining, 3838.320312 MB of memory in use. ENERGY: 72500 1864.8666 10372.5788 6872.0490 89.4556 -67801.4889 -664.8561 0.0000 0.0000 21889.2164 -27378.1786 309.3754 -49267.3950 -27236.8573 309.1948 -63.1893 -31.0240 310028.1836 56.6973 56.5311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 87.175 -258.782 -488.401 -258.782 162.573 -107.104 -488.401 -107.104 334.5 GPRESSURE: 73000 287.453 -248.698 -633.415 -305.281 104.89 -218.29 -507.876 -175.866 266.304 PRESSAVG: 73000 34.704 -58.1132 -54.2092 -58.1132 80.2392 11.1911 -54.2092 11.1911 11.0183 GPRESSAVG: 73000 35.4326 -59.3388 -55.7027 -58.3236 80.2518 11.138 -53.1652 9.86468 11.2343 TIMING: 73000 CPU: 619.566, 0.00841381/step Wall: 619.566, 0.00841381/step, 0.0631036 hours remaining, 3838.320312 MB of memory in use. ENERGY: 73000 1898.6891 10389.3099 6889.0558 95.7361 -67814.8591 -656.4172 0.0000 0.0000 21951.3541 -27247.1312 310.2536 -49198.4853 -27066.9791 310.2325 194.7494 219.5491 309209.9597 41.9872 42.3062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 39.2175 -440.789 -340.938 -440.789 190.902 386.885 -340.938 386.885 -974.814 GPRESSURE: 73500 130.885 -393.714 -378.033 -325.961 15.5091 298.766 -199.92 89.7045 -770.221 PRESSAVG: 73500 -18.9167 -17.5461 -102.292 -17.5461 126.86 55.235 -102.292 55.235 6.95645 GPRESSAVG: 73500 -19.2106 -19.6283 -102.33 -18.5012 125.191 55.6185 -101.711 55.3059 7.91134 TIMING: 73500 CPU: 623.783, 0.00843429/step Wall: 623.783, 0.00843429/step, 0.0620857 hours remaining, 3838.320312 MB of memory in use. ENERGY: 73500 1871.5712 10354.5872 6871.5917 88.7037 -67758.3679 -736.7798 0.0000 0.0000 22074.3129 -27234.3809 311.9914 -49308.6938 -26988.6248 310.7843 -248.2317 -207.9423 309860.1357 38.2999 37.9638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 627.12 LDB: ============== END OF LOAD BALANCING =============== 627.12 LDB: =============== DONE WITH MIGRATION ================ 627.121 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 627.462 LDB: Largest compute 3195 load 0.053114 is 17.9% of average load 0.296155 LDB: Average compute 0.010269 is 3.5% of average load 0.296155 LDB: TIME 627.465 LOAD: AVG 0.296155 MAX 0.32346 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.32 MB LDB: TIME 627.467 LOAD: AVG 0.296155 MAX 0.32346 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.32 MB LDB: TIME 627.471 LOAD: AVG 0.296155 MAX 0.311752 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3838.32 MB LDB: ============== END OF LOAD BALANCING =============== 627.474 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 627.476 REASSIGNING VELOCITIES AT STEP 74000 TO 310 KELVIN. PRESSURE: 74000 60.6382 25.347 7.54554 25.347 -320.283 259.804 7.54554 259.804 -276.243 GPRESSURE: 74000 -19.1919 36.8225 103.355 208.845 -311.429 296.666 25.5027 382.683 -138.679 PRESSAVG: 74000 18.6279 -36.8328 26.3194 -36.8328 131.017 -0.350281 26.3194 -0.350281 0.0850532 GPRESSAVG: 74000 17.0535 -36.786 26.7656 -34.5832 131.969 -2.29929 25.6874 0.251302 2.3627 TIMING: 74000 CPU: 628.003, 0.00843986/step Wall: 628.003, 0.00843986/step, 0.0609545 hours remaining, 3838.320312 MB of memory in use. ENERGY: 74000 1871.0867 10277.5162 6851.9062 81.9166 -67708.7553 -765.5358 0.0000 0.0000 22057.1741 -27334.6913 311.7492 -49391.8654 -27077.9315 309.3722 -178.6290 -156.4333 310403.2621 49.9101 50.4616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 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 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 67.9854 242.619 208.592 242.619 -175.393 108.269 208.592 108.269 2.08912 GPRESSURE: 74500 136.871 124.806 33.7558 41.2721 -219.161 284.326 250.278 143.373 35.4575 PRESSAVG: 74500 19.5679 -69.8183 73.7071 -69.8183 82.1071 18.122 73.7071 18.122 -19.6185 GPRESSAVG: 74500 20.8149 -71.2347 73.9366 -69.5365 83.1912 18.3865 74.293 16.8782 -20.5591 TIMING: 74500 CPU: 632.2, 0.00839421/step Wall: 632.2, 0.00839421/step, 0.059459 hours remaining, 3838.320312 MB of memory in use. ENERGY: 74500 1859.4948 10360.4472 6878.2005 99.6306 -67620.9450 -647.8766 0.0000 0.0000 22021.5146 -27049.5339 311.2452 -49071.0485 -26778.9834 309.7105 -35.1062 -15.6108 311297.3182 27.3522 27.8157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 -445.604 -188.786 130.716 -188.786 80.947 -193.337 130.716 -193.337 -5.81972 GPRESSURE: 75000 -405.46 -187.511 101.436 -257.567 114.08 -195.742 75.7985 -192.554 50.847 PRESSAVG: 75000 -123.845 -11.8132 14.6308 -11.8132 -30.418 21.4618 14.6308 21.4618 -1.38962 GPRESSAVG: 75000 -123.32 -9.84294 14.1154 -12.7648 -30.3447 21.4474 11.8571 19.8042 -1.39888 TIMING: 75000 CPU: 636.379, 0.00835763/step Wall: 636.379, 0.00835763/step, 0.0580391 hours remaining, 3844.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75000 1867.4784 10270.4317 6839.2485 76.8904 -67460.5349 -791.7764 0.0000 0.0000 22055.8663 -27142.3959 311.7307 -49198.2622 -26908.4030 310.0298 -123.4921 -80.1775 310459.9524 -51.8842 -51.6878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 640.542 LDB: ============== END OF LOAD BALANCING =============== 640.542 LDB: =============== DONE WITH MIGRATION ================ 640.543 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 640.875 LDB: Largest compute 3195 load 0.053831 is 18.2% of average load 0.295774 LDB: Average compute 0.010240 is 3.5% of average load 0.295774 LDB: TIME 640.878 LOAD: AVG 0.295774 MAX 0.31753 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 640.88 LOAD: AVG 0.295774 MAX 0.31753 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 640.883 LOAD: AVG 0.295774 MAX 0.311983 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 640.886 LDB: =============== DONE WITH MIGRATION ================ 640.889 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -240.722 -122.924 -154.695 -122.924 625.984 539.646 -154.695 539.646 -461.953 GPRESSURE: 75500 -255.121 -61.7131 -285.664 -37.2634 658.739 596.373 194.586 452.9 -428.514 PRESSAVG: 75500 -84.3396 39.0562 -42.7514 39.0562 11.0442 10.1775 -42.7514 10.1775 -23.22 GPRESSAVG: 75500 -84.0326 37.5881 -43.4544 39.8578 11.322 9.50877 -41.2308 11.1947 -21.3951 TIMING: 75500 CPU: 640.588, 0.00841692/step Wall: 640.588, 0.00841692/step, 0.0572818 hours remaining, 3844.320312 MB of memory in use. ENERGY: 75500 1843.1875 10300.5163 6898.9837 97.3841 -67721.8068 -475.9037 0.0000 0.0000 21937.0261 -27120.6128 310.0511 -49057.6390 -26939.1394 309.9166 -25.5638 -8.2985 311737.3726 -32.1718 -31.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 -81.7152 35.0235 -0.223149 35.0235 402.409 -62.6205 -0.223149 -62.6205 -815.254 GPRESSURE: 76000 -121.776 -46.2015 -20.6565 -5.30552 356.613 -103.255 87.1069 190.411 -701.667 PRESSAVG: 76000 17.68 20.527 12.1896 20.527 5.89474 19.4318 12.1896 19.4318 -4.53004 GPRESSAVG: 76000 17.9459 21.4037 9.92681 20.1518 6.25317 21.1248 11.9829 19.8511 -3.96291 TIMING: 76000 CPU: 644.764, 0.00835368/step Wall: 644.764, 0.00835368/step, 0.0556912 hours remaining, 3844.320312 MB of memory in use. ENERGY: 76000 1873.2357 10313.0992 6827.1257 77.2765 -67725.0973 -575.7819 0.0000 0.0000 22073.4360 -27136.7062 311.9791 -49210.1422 -26885.9183 309.4890 -164.8532 -155.6099 311436.5057 6.3482 6.7454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 -285.152 -94.745 -162.071 -94.745 53.9846 122.723 -162.071 122.723 82.7763 GPRESSURE: 76500 -161.558 -149.876 -69.5885 -103.067 4.36386 180.056 -97.486 8.86834 22.8877 PRESSAVG: 76500 105.018 -53.7028 -29.6456 -53.7028 77.4134 79.6944 -29.6456 79.6944 10.0535 GPRESSAVG: 76500 102.781 -53.0377 -27.9487 -52.2357 76.0957 79.6742 -31.2038 78.2159 10.8478 TIMING: 76500 CPU: 648.935, 0.00834131/step Wall: 648.935, 0.00834131/step, 0.0544502 hours remaining, 3844.320312 MB of memory in use. ENERGY: 76500 1826.2551 10412.4277 6841.3049 87.5632 -67644.8744 -639.2791 0.0000 0.0000 21853.3387 -27263.2637 308.8683 -49116.6024 -27206.1438 310.4694 -49.4638 -44.7690 311128.8343 64.1616 63.2416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 653.918 LDB: ============== END OF LOAD BALANCING =============== 653.918 LDB: =============== DONE WITH MIGRATION ================ 653.919 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 654.253 LDB: Largest compute 1114 load 0.054877 is 18.6% of average load 0.294820 LDB: Average compute 0.010231 is 3.5% of average load 0.294820 LDB: TIME 654.255 LOAD: AVG 0.29482 MAX 0.322985 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 654.258 LOAD: AVG 0.29482 MAX 0.322985 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 654.261 LOAD: AVG 0.29482 MAX 0.310891 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 654.264 LDB: =============== DONE WITH MIGRATION ================ 654.266 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 231.254 310.367 96.4321 310.367 348.453 116.619 96.4321 116.619 -39.9204 GPRESSURE: 77000 318.575 303.11 172.16 116.83 353.475 101.81 130.565 -121.56 -41.9039 PRESSAVG: 77000 0.52159 -37.9783 -68.8306 -37.9783 38.2954 49.8846 -68.8306 49.8846 8.92684 GPRESSAVG: 77000 1.66167 -35.1849 -68.6405 -37.899 35.5947 50.0606 -68.9265 48.9332 9.82651 TIMING: 77000 CPU: 653.133, 0.0083955/step Wall: 653.133, 0.0083955/step, 0.0536379 hours remaining, 3844.320312 MB of memory in use. ENERGY: 77000 1839.4985 10300.4898 6882.9030 86.0882 -67758.3459 -546.9846 0.0000 0.0000 21908.6787 -27287.6723 309.6504 -49196.3511 -27134.8575 310.7983 179.9289 210.0485 311307.8836 15.9146 15.6943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 35.2746 397.52 -107.038 397.52 293.811 197.064 -107.038 197.064 -735.06 GPRESSURE: 77500 109.052 226.81 -238.324 292.506 270.14 23.8817 -30.4836 152.379 -712.848 PRESSAVG: 77500 -77.3982 -29.6939 -31.4468 -29.6939 71.9486 16.3582 -31.4468 16.3582 8.5979 GPRESSAVG: 77500 -79.4087 -31.7048 -31.42 -29.5281 70.4227 15.7058 -33.2567 16.8085 10.0896 TIMING: 77500 CPU: 657.307, 0.00834828/step Wall: 657.307, 0.00834828/step, 0.0521768 hours remaining, 3844.320312 MB of memory in use. ENERGY: 77500 1845.6383 10264.3377 6850.9637 81.8359 -67619.5025 -794.3746 0.0000 0.0000 22054.2464 -27316.8551 311.7078 -49371.1016 -27115.3945 308.9341 -135.3250 -111.2189 310809.0801 1.0495 0.3679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 157.012 -90.0696 -17.2385 -90.0696 328.904 216.923 -17.2385 216.923 -336.464 GPRESSURE: 78000 -41.1674 -112.74 -113.093 -188.433 473.678 106.515 -2.03422 204.228 -261.324 PRESSAVG: 78000 -44.7339 1.15902 -35.7517 1.15902 146.092 -22.0169 -35.7517 -22.0169 4.91084 GPRESSAVG: 78000 -42.8712 2.02153 -35.4428 1.94757 147.377 -23.5411 -38.2523 -20.889 5.09537 TIMING: 78000 CPU: 661.503, 0.00839248/step Wall: 661.503, 0.00839248/step, 0.0512874 hours remaining, 3844.320312 MB of memory in use. ENERGY: 78000 1857.9344 10522.5668 6891.1917 90.0383 -67596.3709 -698.8094 0.0000 0.0000 22069.2496 -26864.1993 311.9199 -48933.4490 -26696.7193 311.2474 49.8175 57.0623 309313.7374 35.4231 36.5337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 321.423 202.627 -81.0544 202.627 314.439 -219.725 -81.0544 -219.725 807.048 GPRESSURE: 78500 413.381 58.267 -206.534 225.728 511.582 -188.971 89.9456 -130.831 609.418 PRESSAVG: 78500 56.114 3.34519 14.3294 3.34519 162.284 14.5009 14.3294 14.5009 -2.30755 GPRESSAVG: 78500 56.3658 2.94663 12.919 1.32695 161.473 13.4319 14.5244 14.9073 -2.70181 TIMING: 78500 CPU: 665.695, 0.00838344/step Wall: 665.695, 0.00838344/step, 0.0500678 hours remaining, 3844.320312 MB of memory in use. ENERGY: 78500 1870.8869 10385.4321 6914.4566 94.5464 -67531.7771 -576.3472 0.0000 0.0000 21852.5522 -26990.2501 308.8572 -48842.8023 -26898.8966 312.9009 480.9702 511.4604 309907.3421 72.0302 71.7124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 667.361 LDB: ============== END OF LOAD BALANCING =============== 667.361 LDB: =============== DONE WITH MIGRATION ================ 667.362 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 667.698 LDB: Largest compute 1114 load 0.050555 is 17.1% of average load 0.296049 LDB: Average compute 0.010286 is 3.5% of average load 0.296049 LDB: TIME 667.702 LOAD: AVG 0.296049 MAX 0.325195 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 667.703 LOAD: AVG 0.296049 MAX 0.325195 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 667.708 LOAD: AVG 0.296049 MAX 0.312261 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 667.711 LDB: =============== DONE WITH MIGRATION ================ 667.713 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79000 TO 310 KELVIN. PRESSURE: 79000 -301.549 -206.633 15.763 -206.633 45.6655 266.957 15.763 266.957 474.239 GPRESSURE: 79000 -177.167 -115.317 3.20923 -286.571 -97.8478 205.097 -64.6302 417.782 523.981 PRESSAVG: 79000 70.8785 60.8598 6.3029 60.8598 137.919 15.8778 6.3029 15.8778 -4.10633 GPRESSAVG: 79000 72.259 60.5397 7.73076 60.2833 136.808 16.9665 7.36804 13.4074 -4.75332 TIMING: 79000 CPU: 669.93, 0.0084707/step Wall: 669.93, 0.0084707/step, 0.0494124 hours remaining, 3844.320312 MB of memory in use. ENERGY: 79000 1945.3492 10428.2486 6878.5562 74.0896 -67568.0574 -659.0105 0.0000 0.0000 21840.7234 -27060.1009 308.6900 -48900.8243 -26946.6761 310.9692 72.7852 82.9887 310101.5450 68.2303 68.1045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 157.616 350.496 275.462 350.496 65.3521 583.454 275.462 583.454 201.539 GPRESSURE: 79500 200.424 526.148 208.262 238.8 197.183 447.962 142.59 309.592 52.364 PRESSAVG: 79500 66.0283 59.511 -26.8607 59.511 19.0419 9.12847 -26.8607 9.12847 -0.50601 GPRESSAVG: 79500 68.044 62.412 -27.1974 61.1617 18.0244 7.86589 -25.7781 9.58059 -2.48035 TIMING: 79500 CPU: 674.144, 0.00842735/step Wall: 674.144, 0.00842735/step, 0.0479891 hours remaining, 3844.320312 MB of memory in use. ENERGY: 79500 1882.4578 10253.5831 6842.8525 92.0510 -67509.7844 -628.3742 0.0000 0.0000 22054.8743 -27012.3398 311.7167 -49067.2141 -26790.1856 310.2544 141.5025 149.9903 311313.6694 28.1881 27.8627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 -263.765 -0.636498 289.144 -0.636498 -325.491 270.036 289.144 270.036 514.372 GPRESSURE: 80000 -254.379 263.122 297.108 48.8881 -128.069 293.107 334.297 437.449 460.879 PRESSAVG: 80000 -48.632 36.8057 39.4346 36.8057 52.0206 3.95764 39.4346 3.95764 -15.877 GPRESSAVG: 80000 -49.5746 36.8927 40.5372 38.6233 54.2087 4.50442 41.1071 5.61671 -15.599 TIMING: 80000 CPU: 678.354, 0.00842061/step Wall: 678.354, 0.00842061/step, 0.0467812 hours remaining, 3844.320312 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 1833.2629 10339.3875 6895.4036 87.1049 -67401.4961 -836.4546 0.0000 0.0000 21824.5202 -27258.2715 308.4610 -49082.7917 -27114.1599 310.8331 -24.9614 26.1436 310974.9092 -4.1628 -3.6550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 680.834 LDB: ============== END OF LOAD BALANCING =============== 680.835 LDB: =============== DONE WITH MIGRATION ================ 680.836 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 681.167 LDB: Largest compute 1114 load 0.050539 is 17.1% of average load 0.295585 LDB: Average compute 0.010266 is 3.5% of average load 0.295585 LDB: TIME 681.17 LOAD: AVG 0.295585 MAX 0.319426 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 681.173 LOAD: AVG 0.295585 MAX 0.319426 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 681.175 LOAD: AVG 0.295585 MAX 0.311849 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 681.177 LDB: =============== DONE WITH MIGRATION ================ 681.179 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -187.031 -76.6519 -59.1096 -76.6519 239.895 634.679 -59.1096 634.679 67.4288 GPRESSURE: 80500 -138.759 -174.623 -43.7909 75.406 310.392 546.755 -93.0956 366.631 -41.2372 PRESSAVG: 80500 -17.1548 2.7151 14.1049 2.7151 94.6425 29.3795 14.1049 29.3795 -5.45148 GPRESSAVG: 80500 -17.2645 0.618292 15.4696 4.72355 94.5767 27.7439 13.9563 29.0993 -5.09139 TIMING: 80500 CPU: 682.567, 0.00842564/step Wall: 682.567, 0.00842564/step, 0.0456389 hours remaining, 3844.320312 MB of memory in use. ENERGY: 80500 1809.3153 10472.0208 6913.9745 79.8347 -67569.1038 -671.8798 0.0000 0.0000 21913.8276 -27052.0106 309.7232 -48965.8382 -26953.4671 311.7604 40.0978 43.4654 310285.2715 24.0121 24.0736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 -357.089 -4.85813 117.176 -4.85813 322.37 4.96412 117.176 4.96412 892.863 GPRESSURE: 81000 -198.118 -21.2258 -77.8874 218.2 245.309 11.4567 -122.741 87.5082 884.939 PRESSAVG: 81000 43.1998 51.0028 -26.929 51.0028 64.2781 21.4865 -26.929 21.4865 -3.90448 GPRESSAVG: 81000 42.9235 52.9388 -24.7841 50.3582 63.7007 19.3837 -26.1896 21.6108 -3.88147 TIMING: 81000 CPU: 686.799, 0.00846375/step Wall: 686.799, 0.00846375/step, 0.0446698 hours remaining, 3844.320312 MB of memory in use. ENERGY: 81000 1865.5443 10334.2677 6905.8333 85.8871 -67841.1987 -492.6745 0.0000 0.0000 21880.6195 -27261.7212 309.2538 -49142.3408 -27072.4406 310.3633 286.0478 310.7100 310294.9778 34.5245 34.2476 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 -59.8355 426.942 92.8567 426.942 519.158 -129.974 92.8567 -129.974 985.238 GPRESSURE: 81500 61.6979 513.465 109.019 333.564 408.655 -271.288 331.75 -250.377 980.483 PRESSAVG: 81500 -93.0973 47.3637 -26.2132 47.3637 84.5422 -6.35645 -26.2132 -6.35645 -14.4168 GPRESSAVG: 81500 -94.9434 48.0974 -28.2131 45.6465 82.9711 -5.99957 -24.1536 -7.77412 -13.7294 TIMING: 81500 CPU: 691.014, 0.00843065/step Wall: 691.014, 0.00843065/step, 0.0433242 hours remaining, 3844.320312 MB of memory in use. ENERGY: 81500 1792.8179 10435.4672 6849.2267 90.2556 -67979.9275 -456.6547 0.0000 0.0000 21833.5820 -27435.2329 308.5890 -49268.8148 -27369.9941 309.5850 481.5204 483.6118 310437.4614 -7.6573 -8.5672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 694.346 LDB: ============== END OF LOAD BALANCING =============== 694.347 LDB: =============== DONE WITH MIGRATION ================ 694.348 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 694.681 LDB: Largest compute 3195 load 0.050711 is 17.2% of average load 0.294964 LDB: Average compute 0.010220 is 3.5% of average load 0.294964 LDB: TIME 694.684 LOAD: AVG 0.294964 MAX 0.317455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 694.686 LOAD: AVG 0.294964 MAX 0.317455 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 694.69 LOAD: AVG 0.294964 MAX 0.311039 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 694.693 LDB: =============== DONE WITH MIGRATION ================ 694.695 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 -327.328 25.0608 164.22 25.0608 47.5133 -174.581 164.22 -174.581 -465.142 GPRESSURE: 82000 -197.321 154.967 99.1328 12.2919 -16.7101 -237.874 151.984 -122.825 -473.904 PRESSAVG: 82000 -80.8697 8.77292 -25.3398 8.77292 27.3256 33.5541 -25.3398 33.5541 -2.23104 GPRESSAVG: 82000 -81.3019 12.0003 -24.8056 7.35352 25.6978 32.5853 -25.9709 33.4508 -0.578158 TIMING: 82000 CPU: 695.231, 0.00843378/step Wall: 695.231, 0.00843378/step, 0.0421689 hours remaining, 3844.320312 MB of memory in use. ENERGY: 82000 1891.3623 10296.6821 6852.1610 79.7335 -67525.0988 -720.7012 0.0000 0.0000 22012.7370 -27113.1241 311.1212 -49125.8611 -26869.5544 309.4034 -248.3190 -229.3117 310664.0824 -18.5917 -18.7274 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 -220.466 47.7777 290.731 47.7777 -12.5234 274.865 290.731 274.865 -343.722 GPRESSURE: 82500 -55.2679 -78.5677 97.7247 101.069 -67.2297 301.346 359.101 60.0807 -357.17 PRESSAVG: 82500 -75.4315 -38.1928 -46.9077 -38.1928 -43.1327 -28.5661 -46.9077 -28.5661 -4.36228 GPRESSAVG: 82500 -76.0709 -38.7563 -49.7504 -37.9009 -43.339 -28.4728 -46.0769 -28.2007 -3.61004 TIMING: 82500 CPU: 699.46, 0.00845737/step Wall: 699.46, 0.00845737/step, 0.0411122 hours remaining, 3844.320312 MB of memory in use. ENERGY: 82500 1920.7656 10327.9707 6825.4808 66.7693 -67326.0787 -878.7493 0.0000 0.0000 21966.9778 -27096.8639 310.4744 -49063.8416 -26891.7960 310.1098 -192.2373 -159.8894 312709.0494 -40.9755 -41.0067 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 -347.512 -114.322 -25.0926 -114.322 -367.69 -116.728 -25.0926 -116.728 1012.04 GPRESSURE: 83000 -81.5836 -123.765 -279.22 -160.759 -448.752 19.4241 88.418 -166.975 861.558 PRESSAVG: 83000 52.8641 -1.10231 -81.0066 -1.10231 9.88486 -23.8879 -81.0066 -23.8879 2.63168 GPRESSAVG: 83000 51.3334 -1.6103 -81.1262 -0.692475 10.9281 -25.7163 -83.8002 -22.6508 2.0355 TIMING: 83000 CPU: 703.66, 0.00839959/step Wall: 703.66, 0.00839959/step, 0.0396647 hours remaining, 3844.320312 MB of memory in use. ENERGY: 83000 1851.3775 10250.9895 6885.5864 86.9458 -67708.9784 -465.8181 0.0000 0.0000 21891.5783 -27208.3189 309.4087 -49099.8972 -27098.6019 310.9089 98.9465 110.4073 311417.6142 21.7936 21.4323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 707.819 LDB: ============== END OF LOAD BALANCING =============== 707.819 LDB: =============== DONE WITH MIGRATION ================ 707.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 708.157 LDB: Largest compute 1114 load 0.050295 is 17.0% of average load 0.296170 LDB: Average compute 0.010283 is 3.5% of average load 0.296170 LDB: TIME 708.159 LOAD: AVG 0.29617 MAX 0.322906 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 708.162 LOAD: AVG 0.29617 MAX 0.322906 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 708.167 LOAD: AVG 0.29617 MAX 0.312372 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 708.169 LDB: =============== DONE WITH MIGRATION ================ 708.171 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 164.71 168.465 82.934 168.465 114.071 70.8677 82.934 70.8677 878.569 GPRESSURE: 83500 128.288 167.556 -63.8862 209.672 303.819 117.707 -85.199 -12.8104 644.807 PRESSAVG: 83500 72.0357 9.96266 -45.2668 9.96266 85.0811 -24.0875 -45.2668 -24.0875 -2.72711 GPRESSAVG: 83500 73.3091 10.8973 -46.2106 11.7478 85.797 -24.0765 -44.6115 -23.8683 -2.78557 TIMING: 83500 CPU: 707.879, 0.00843915/step Wall: 707.879, 0.00843915/step, 0.0386795 hours remaining, 3844.320312 MB of memory in use. ENERGY: 83500 1857.4957 10430.0994 6890.3021 75.2337 -67802.2061 -576.5738 0.0000 0.0000 21947.7203 -27177.9287 310.2022 -49125.6490 -27030.2175 309.8057 385.7836 358.9718 310427.8256 51.4632 52.1069 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 1.69164 -228.59 121.087 -228.59 -34.598 -259.912 121.087 -259.912 -6.36524 GPRESSURE: 84000 61.7872 -388.581 238.463 -354.009 -48.5 -242.469 259.182 -187.366 32.0634 PRESSAVG: 84000 21.2061 -54.4207 -12.9109 -54.4207 -3.6857 -8.19901 -12.9109 -8.19901 0.568361 GPRESSAVG: 84000 20.8789 -55.9132 -11.628 -52.8688 -4.87476 -6.41417 -12.8223 -7.08737 2.90235 TIMING: 84000 CPU: 712.098, 0.00843789/step Wall: 712.098, 0.00843789/step, 0.0375017 hours remaining, 3844.320312 MB of memory in use. ENERGY: 84000 1863.0732 10377.2317 6888.6855 75.2506 -67734.4485 -774.4373 0.0000 0.0000 21976.7088 -27327.9361 310.6119 -49304.6449 -27109.9557 310.2883 -13.0905 15.1169 309922.0270 6.0296 6.3022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 -265.706 126.836 -309.813 126.836 -611.752 -179.486 -309.813 -179.486 528.227 GPRESSURE: 84500 -277.818 146.648 -402.44 93.1204 -437.016 -236.574 -86.4283 -220.537 426.331 PRESSAVG: 84500 -4.25904 1.50495 -28.5326 1.50495 -136.255 39.2092 -28.5326 39.2092 11.5877 GPRESSAVG: 84500 -4.16095 -0.554866 -30.6965 2.84305 -136.185 39.4735 -26.7798 40.0304 8.63695 TIMING: 84500 CPU: 716.278, 0.00836053/step Wall: 716.278, 0.00836053/step, 0.0359967 hours remaining, 3844.320312 MB of memory in use. ENERGY: 84500 1852.9948 10281.4077 6951.6964 84.6707 -67857.2870 -590.6222 0.0000 0.0000 21970.6688 -27306.4707 310.5266 -49277.1396 -27120.3374 309.0533 -116.4103 -96.1678 310763.6935 -42.9753 -43.9029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 721.26 LDB: ============== END OF LOAD BALANCING =============== 721.26 LDB: =============== DONE WITH MIGRATION ================ 721.261 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 721.594 LDB: Largest compute 1114 load 0.048931 is 16.6% of average load 0.295375 LDB: Average compute 0.010253 is 3.5% of average load 0.295375 LDB: TIME 721.597 LOAD: AVG 0.295375 MAX 0.32315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 721.599 LOAD: AVG 0.295375 MAX 0.32315 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 721.603 LOAD: AVG 0.295375 MAX 0.311463 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 721.606 LDB: =============== DONE WITH MIGRATION ================ 721.608 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 -552.097 -163.297 -173.853 -163.297 -525.939 80.9814 -173.853 80.9814 -977.402 GPRESSURE: 85000 -450.938 -293.578 -155.125 -351.493 -309.144 287.96 -173.37 -84.7553 -1155.56 PRESSAVG: 85000 12.624 -12.5024 -89.3964 -12.5024 -71.536 60.0933 -89.3964 60.0933 -2.41186 GPRESSAVG: 85000 13.8195 -12.2791 -90.4105 -12.1651 -70.9078 58.2498 -89.2625 60.0902 -2.68295 TIMING: 85000 CPU: 720.475, 0.00839385/step Wall: 720.475, 0.00839385/step, 0.0349744 hours remaining, 3844.320312 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 1918.0785 10440.8381 6902.4747 86.3179 -67732.2835 -604.4143 0.0000 0.0000 22036.3239 -26952.6646 311.4545 -48988.9885 -26742.6720 310.5905 -685.1462 -638.5488 310968.4083 -20.4413 -19.9237 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 99.5483 -182.776 53.5358 -182.776 -612.964 -111.741 53.5358 -111.741 203.056 GPRESSURE: 85500 54.2723 -233.491 166.574 -269.777 -470.989 -246.977 39.941 -59.7813 224.036 PRESSAVG: 85500 -55.7379 9.36903 -4.97733 9.36903 -46.9997 22.1949 -4.97733 22.1949 -1.57414 GPRESSAVG: 85500 -55.196 7.24153 -6.22001 9.99878 -47.8711 22.0727 -8.10666 24.1348 -2.3828 TIMING: 85500 CPU: 724.747, 0.00854294/step Wall: 724.747, 0.00854295/step, 0.0344091 hours remaining, 3844.320312 MB of memory in use. ENERGY: 85500 1895.8574 10484.7863 6917.7677 79.0510 -67164.7985 -966.4844 0.0000 0.0000 21811.3503 -26942.4704 308.2748 -48753.8206 -26859.7763 312.3011 -103.4533 -64.2268 311206.4314 -34.7706 -35.1500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 329.71 -114.615 -204.995 -114.615 -254.963 -25.5954 -204.995 -25.5954 355.561 GPRESSURE: 86000 289.093 179.321 -307.34 -11.2243 -131.019 -46.7501 -178.247 63.4043 287.491 PRESSAVG: 86000 -74.551 -30.7102 29.6413 -30.7102 -37.5485 -3.44116 29.6413 -3.44116 -4.45563 GPRESSAVG: 86000 -74.1813 -30.4695 31.1704 -30.8156 -36.7608 -3.48133 29.6648 -2.56714 -5.73436 TIMING: 86000 CPU: 728.967, 0.00844103/step Wall: 728.967, 0.00844103/step, 0.0328262 hours remaining, 3844.320312 MB of memory in use. ENERGY: 86000 1816.4333 10291.1281 6903.4057 95.7909 -67555.7282 -673.2419 0.0000 0.0000 21929.4330 -27192.7791 309.9438 -49122.2122 -26978.5898 310.1584 143.4359 148.5218 311141.8455 -38.8517 -38.8921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -112.939 -199.958 -37.2367 -199.958 -317.129 -51.2585 -37.2367 -51.2585 352.595 GPRESSURE: 86500 -55.6858 -83.2181 -154.101 -129.512 -333.978 59.9892 -99.1788 -182.377 358.424 PRESSAVG: 86500 -63.4787 -25.2922 7.38315 -25.2922 -34.5855 -12.6408 7.38315 -12.6408 2.51197 GPRESSAVG: 86500 -65.1153 -23.7382 5.43754 -26.018 -33.658 -12.7754 8.65023 -15.9451 2.1882 TIMING: 86500 CPU: 733.23, 0.00852454/step Wall: 733.23, 0.00852454/step, 0.031967 hours remaining, 3844.320312 MB of memory in use. ENERGY: 86500 1864.2794 10367.6011 6903.9333 87.2138 -67756.2198 -643.1318 0.0000 0.0000 21767.2145 -27409.1095 307.6510 -49176.3240 -27415.8820 309.8682 -25.8241 -10.4133 310582.0682 -31.8507 -32.1950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 734.883 LDB: ============== END OF LOAD BALANCING =============== 734.883 LDB: =============== DONE WITH MIGRATION ================ 734.884 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 735.226 LDB: Largest compute 1114 load 0.050344 is 17.0% of average load 0.295886 LDB: Average compute 0.010285 is 3.5% of average load 0.295886 LDB: TIME 735.229 LOAD: AVG 0.295886 MAX 0.325213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 735.231 LOAD: AVG 0.295886 MAX 0.325213 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 735.236 LOAD: AVG 0.295886 MAX 0.312159 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 735.239 LDB: =============== DONE WITH MIGRATION ================ 735.241 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 -229.133 -245.095 100.771 -245.095 372.962 91.5136 100.771 91.5136 -234.868 GPRESSURE: 87000 -227.122 -292.642 89.8683 -76.2211 420.427 -14.548 33.0112 244.425 -188.423 PRESSAVG: 87000 10.8803 -2.4958 -57.9682 -2.4958 17.809 -15.8705 -57.9682 -15.8705 11.4937 GPRESSAVG: 87000 8.94432 0.632808 -59.0131 -3.83006 17.6087 -15.5965 -56.6493 -15.0569 12.694 TIMING: 87000 CPU: 737.472, 0.00848486/step Wall: 737.472, 0.00848486/step, 0.0306398 hours remaining, 3844.320312 MB of memory in use. ENERGY: 87000 1831.5439 10329.8950 6896.8578 90.6797 -67590.1768 -675.0763 0.0000 0.0000 21803.4827 -27312.7940 308.1636 -49116.2767 -27095.9786 309.8079 -30.3463 1.6273 311746.3638 13.3944 13.0823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 783.863 -73.1935 -44.112 -73.1935 63.1068 -20.4058 -44.112 -20.4058 188.79 GPRESSURE: 87500 781.905 -24.9254 -12.3879 -179.769 199.193 -44.215 160.002 226.56 157.931 PRESSAVG: 87500 -35.2343 -12.0821 27.3088 -12.0821 -32.9887 -87.5438 27.3088 -87.5438 -4.38995 GPRESSAVG: 87500 -33.8753 -13.3118 27.5381 -13.7935 -34.3343 -88.8971 27.7652 -83.7706 -4.31935 TIMING: 87500 CPU: 741.701, 0.00845842/step Wall: 741.701, 0.00845842/step, 0.0293695 hours remaining, 3844.320312 MB of memory in use. ENERGY: 87500 1911.1245 10287.9826 6807.2297 87.9459 -67843.8326 -512.4312 0.0000 0.0000 22151.3979 -27110.5831 313.0809 -49261.9811 -26866.8518 309.1611 345.2532 379.6764 310333.1695 -24.2043 -24.1763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 186.206 170.318 -450.95 170.318 689.419 -197.342 -450.95 -197.342 -197.909 GPRESSURE: 88000 184.247 -68.0942 -407.055 256.277 788.3 -71.3237 -225.069 -9.35577 -223.485 PRESSAVG: 88000 0.905521 41.4334 19.7362 41.4334 35.5119 16.1168 19.7362 16.1168 13.5959 GPRESSAVG: 88000 -0.936164 39.4883 18.1113 41.2664 34.6446 15.3419 20.7055 16.3237 14.1759 TIMING: 88000 CPU: 745.942, 0.00848246/step Wall: 745.942, 0.00848246/step, 0.0282749 hours remaining, 3844.320312 MB of memory in use. ENERGY: 88000 1911.7888 10408.3738 6899.7199 79.8454 -67840.1744 -570.5236 0.0000 0.0000 22103.3703 -27007.5997 312.4021 -49110.9700 -26714.2102 310.6088 225.9054 249.6874 310320.3212 16.6711 15.9615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 748.435 LDB: ============== END OF LOAD BALANCING =============== 748.435 LDB: =============== DONE WITH MIGRATION ================ 748.436 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 748.775 LDB: Largest compute 1114 load 0.050213 is 16.9% of average load 0.296364 LDB: Average compute 0.010289 is 3.5% of average load 0.296364 LDB: TIME 748.778 LOAD: AVG 0.296364 MAX 0.324632 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 748.78 LOAD: AVG 0.296364 MAX 0.324632 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 748.783 LOAD: AVG 0.296364 MAX 0.312649 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 748.786 LDB: =============== DONE WITH MIGRATION ================ 748.788 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 69.7665 85.1646 414.926 85.1646 676.604 272.109 414.926 272.109 -293.586 GPRESSURE: 88500 78.5554 -120.359 490.39 89.8325 652.019 288.646 112.684 204.991 -231.306 PRESSAVG: 88500 63.455 58.7469 77.5536 58.7469 129.015 -57.2679 77.5536 -57.2679 -5.70547 GPRESSAVG: 88500 64.7174 59.2112 76.0267 57.0339 130.334 -59.1831 75.5336 -56.9569 -5.52655 TIMING: 88500 CPU: 750.167, 0.00844947/step Wall: 750.167, 0.00844947/step, 0.0269914 hours remaining, 3844.320312 MB of memory in use. ENERGY: 88500 1820.8555 10401.4678 6920.5175 83.9064 -67684.0694 -788.5620 0.0000 0.0000 21920.9020 -27324.9822 309.8232 -49245.8842 -27181.9857 311.9998 150.9280 166.4226 309188.4168 62.2549 63.1748 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 -17.7624 134.496 104.609 134.496 79.3844 -336.238 104.609 -336.238 -65.4079 GPRESSURE: 89000 182.794 -5.03145 197.2 153.732 23.6686 -413.183 52.881 -275.536 -145.781 PRESSAVG: 89000 85.7164 34.2003 51.5432 34.2003 148.266 -43.9885 51.5432 -43.9885 6.8499 GPRESSAVG: 89000 84.7338 35.4503 51.2869 34.4834 148.516 -43.5613 50.4414 -43.3832 6.66752 TIMING: 89000 CPU: 754.375, 0.00841504/step Wall: 754.375, 0.00841504/step, 0.0257126 hours remaining, 3844.320312 MB of memory in use. ENERGY: 89000 1885.6335 10333.1348 6851.2604 84.6811 -67629.0004 -755.5982 0.0000 0.0000 21971.8153 -27258.0735 310.5428 -49229.8888 -27142.0263 310.1165 -1.2620 20.2274 309621.8261 80.2775 79.9725 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 163.326 -160.737 -12.2365 -160.737 -622.962 -251.943 -12.2365 -251.943 1114.54 GPRESSURE: 89500 192.485 -130.016 -91.7074 -160.717 -318.018 -229.688 -181.132 -231.487 982.098 PRESSAVG: 89500 226.085 -2.22847 20.2155 -2.22847 111.684 -45.8863 20.2155 -45.8863 14.6095 GPRESSAVG: 89500 226.467 -4.94143 20.2534 0.539063 110.311 -44.7066 18.7032 -49.411 12.0381 TIMING: 89500 CPU: 758.579, 0.00840752/step Wall: 758.579, 0.00840752/step, 0.0245219 hours remaining, 3844.320312 MB of memory in use. ENERGY: 89500 1829.3676 10339.9481 6886.9631 86.9490 -67548.1642 -773.6539 0.0000 0.0000 21814.2115 -27364.3789 308.3153 -49178.5904 -27172.0169 309.7224 218.3015 285.5219 308544.2724 117.4593 116.2720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 761.906 LDB: ============== END OF LOAD BALANCING =============== 761.906 LDB: =============== DONE WITH MIGRATION ================ 761.907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 762.241 LDB: Largest compute 1114 load 0.050144 is 16.9% of average load 0.297386 LDB: Average compute 0.010322 is 3.5% of average load 0.297386 LDB: TIME 762.244 LOAD: AVG 0.297386 MAX 0.324229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 762.246 LOAD: AVG 0.297386 MAX 0.324229 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 762.251 LOAD: AVG 0.297386 MAX 0.313606 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 762.254 LDB: =============== DONE WITH MIGRATION ================ 762.255 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 47.9151 -106.337 -91.9572 -106.337 -151.645 -52.5247 -91.9572 -52.5247 12.3504 GPRESSURE: 90000 -25.5851 41.6135 -23.0224 -133.393 -58.8157 -42.8684 38.19 -38.9951 35.4166 PRESSAVG: 90000 73.2632 39.3217 0.787404 39.3217 31.0973 68.8013 0.787404 68.8013 6.7765 GPRESSAVG: 90000 72.2562 38.1455 0.749767 37.5627 33.0514 67.622 0.788432 67.7644 7.34955 TIMING: 90000 CPU: 762.8, 0.00844274/step Wall: 762.8, 0.00844273/step, 0.023452 hours remaining, 3844.320312 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 1887.4517 10227.2021 6883.9891 89.3940 -67769.2892 -685.1335 0.0000 0.0000 22029.1960 -27337.1898 311.3538 -49366.3859 -27019.4046 308.9481 -30.4600 -16.3281 309076.1854 37.0457 37.5524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 63.209 140.05 208.638 140.05 -432.35 -447.648 208.638 -447.648 -164.758 GPRESSURE: 90500 291.712 34.3121 101.99 42.6779 -527.355 -325.22 175.302 -508.141 -97.1237 PRESSAVG: 90500 22.277 -15.6665 7.09958 -15.6665 16.6985 5.89671 7.09958 5.89671 3.33016 GPRESSAVG: 90500 23.6274 -15.07 7.76186 -17.9545 16.611 6.0737 7.8587 6.56431 2.23532 TIMING: 90500 CPU: 767.023, 0.00844563/step Wall: 767.023, 0.00844563/step, 0.0222871 hours remaining, 3844.320312 MB of memory in use. ENERGY: 90500 1833.6072 10383.4413 6857.0377 86.4125 -67679.5331 -630.1240 0.0000 0.0000 21938.1351 -27211.0233 310.0668 -49149.1584 -26991.8709 308.9943 -177.9663 -110.9223 310722.4900 14.1019 14.1579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 -180.92 -5.89216 138.913 -5.89216 298.538 491.608 138.913 491.608 250.356 GPRESSURE: 91000 -162.031 -123.598 46.3287 -221.017 453.132 505.301 54.8713 165.871 157.441 PRESSAVG: 91000 38.9041 7.09834 -39.0947 7.09834 99.9225 33.4914 -39.0947 33.4914 -15.4181 GPRESSAVG: 91000 38.7183 8.68909 -37.8495 6.16726 100.947 32.7434 -39.8643 32.8048 -14.5152 TIMING: 91000 CPU: 771.259, 0.00847356/step Wall: 771.259, 0.00847356/step, 0.0211839 hours remaining, 3844.320312 MB of memory in use. ENERGY: 91000 1871.3736 10408.1478 6845.9562 87.6888 -67792.6103 -531.1436 0.0000 0.0000 21987.3751 -27123.2123 310.7627 -49110.5874 -26922.0561 310.3650 122.6581 149.5142 310203.9443 41.1362 41.7166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 775.452 LDB: ============== END OF LOAD BALANCING =============== 775.452 LDB: =============== DONE WITH MIGRATION ================ 775.453 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 775.797 LDB: Largest compute 3195 load 0.052119 is 17.6% of average load 0.295626 LDB: Average compute 0.010263 is 3.5% of average load 0.295626 LDB: TIME 775.8 LOAD: AVG 0.295626 MAX 0.334732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 775.803 LOAD: AVG 0.295626 MAX 0.334732 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 775.807 LOAD: AVG 0.295626 MAX 0.311873 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 775.809 LDB: =============== DONE WITH MIGRATION ================ 775.811 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 451.061 311.334 -38.76 311.334 98.8608 -154.671 -38.76 -154.671 -189.474 GPRESSURE: 91500 390.319 242.93 -169.065 402.773 122.077 81.1421 -218.806 -134.74 -37.6104 PRESSAVG: 91500 96.8846 -0.662471 -24.3732 -0.662471 207.206 73.3344 -24.3732 73.3344 5.78932 GPRESSAVG: 91500 97.6183 0.514977 -24.3771 -0.714645 205.886 74.3863 -24.647 75.2447 5.90885 TIMING: 91500 CPU: 775.514, 0.00850826/step Wall: 775.514, 0.00850826/step, 0.020089 hours remaining, 3844.320312 MB of memory in use. ENERGY: 91500 1945.7213 10546.4407 6904.7947 80.7068 -67688.7774 -750.3279 0.0000 0.0000 21759.5255 -27201.9163 307.5423 -48961.4417 -27081.3609 311.2766 120.1493 158.2620 309574.8952 103.2933 103.1377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 -762.523 8.92196 185.639 8.92196 -49.5097 -394.172 185.639 -394.172 -156.948 GPRESSURE: 92000 -528.143 -38.6136 332.24 66.8632 -201.832 -235.157 232.374 -480.649 -139.381 PRESSAVG: 92000 34.116 -4.36469 16.7907 -4.36469 91.7487 54.58 16.7907 54.58 17.0445 GPRESSAVG: 92000 35.3183 -2.36871 16.2064 -5.40535 92.6372 53.5733 18.0371 53.5171 18.3091 TIMING: 92000 CPU: 779.712, 0.00839764/step Wall: 779.712, 0.00839764/step, 0.0186614 hours remaining, 3844.320312 MB of memory in use. ENERGY: 92000 1949.7642 10332.3204 6841.2774 78.1936 -67656.9623 -670.2679 0.0000 0.0000 21986.8871 -27138.7876 310.7558 -49125.6746 -26947.0922 310.3607 -322.9936 -289.7855 309343.2569 47.6364 48.7548 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 5.52145 48.9122 4.38253 48.9122 -201.45 231.962 4.38253 231.962 -249.743 GPRESSURE: 92500 172.075 -124.139 -57.291 48.6715 -196.282 289.324 -210.399 346.817 -352.254 PRESSAVG: 92500 -35.6069 -22.1105 31.8139 -22.1105 40.5629 -7.84877 31.8139 -7.84877 26.8817 GPRESSAVG: 92500 -34.1908 -21.1799 30.8728 -19.3741 39.7818 -7.6956 29.9387 -6.98404 27.401 TIMING: 92500 CPU: 783.948, 0.00847045/step Wall: 783.948, 0.00847045/step, 0.0176468 hours remaining, 3844.320312 MB of memory in use. ENERGY: 92500 1875.7819 10323.2333 6892.9167 88.4730 -67582.7762 -786.3412 0.0000 0.0000 21747.5873 -27441.1253 307.3736 -49188.7126 -27249.7456 310.1916 -148.5571 -125.4872 309241.4665 10.6125 10.9974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 788.971 LDB: ============== END OF LOAD BALANCING =============== 788.971 LDB: =============== DONE WITH MIGRATION ================ 788.973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 789.314 LDB: Largest compute 3195 load 0.047369 is 15.9% of average load 0.297914 LDB: Average compute 0.010335 is 3.5% of average load 0.297914 LDB: TIME 789.318 LOAD: AVG 0.297914 MAX 0.331095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 789.32 LOAD: AVG 0.297914 MAX 0.331095 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 789.324 LOAD: AVG 0.297914 MAX 0.314109 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 789.326 LDB: =============== DONE WITH MIGRATION ================ 789.329 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 134.814 65.0302 -207.884 65.0302 663.675 133.33 -207.884 133.33 -922.728 GPRESSURE: 93000 162.532 -133.531 -152.094 31.3926 619.341 181.261 -256.169 -156.43 -864.464 PRESSAVG: 93000 -37.1924 14.908 -14.2181 14.908 90.1709 35.8627 -14.2181 35.8627 -8.75606 GPRESSAVG: 93000 -35.7396 13.535 -13.4131 17.0974 89.5665 35.9584 -14.2627 35.2583 -8.75501 TIMING: 93000 CPU: 788.198, 0.0085011/step Wall: 788.198, 0.0085011/step, 0.0165299 hours remaining, 3844.320312 MB of memory in use. ENERGY: 93000 1834.6062 10241.6616 6930.3380 84.6685 -67613.6831 -817.8723 0.0000 0.0000 21761.5151 -27578.7661 307.5705 -49340.2812 -27462.7185 308.4758 -41.4130 -27.5306 309104.9763 14.7408 15.0240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 212.56 -121.103 -208.03 -121.103 512.412 138.784 -208.03 138.784 352.768 GPRESSURE: 93500 246.63 -155.144 -273.914 39.412 525.578 275.538 -112.287 126.758 313.715 PRESSAVG: 93500 159.186 -23.304 53.9449 -23.304 148.441 -19.7535 53.9449 -19.7535 2.69233 GPRESSAVG: 93500 160.674 -21.6977 53.6622 -24.1564 148.96 -18.46 55.2872 -20.7143 0.701251 TIMING: 93500 CPU: 792.467, 0.0085373/step Wall: 792.467, 0.0085373/step, 0.0154146 hours remaining, 3844.320312 MB of memory in use. ENERGY: 93500 1844.5580 10271.8936 6888.2506 88.8186 -67994.2100 -389.3890 0.0000 0.0000 22051.9375 -27238.1406 311.6752 -49290.0781 -27075.2294 309.5020 359.2470 361.9746 309414.7382 103.4396 103.4452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 197.328 270.997 54.7721 270.997 -294.724 71.5482 54.7721 71.5482 -2.88799 GPRESSURE: 94000 34.046 553.408 24.8974 365.289 -116.181 62.936 67.0353 -17.1148 59.2052 PRESSAVG: 94000 111.952 18.3778 30.3061 18.3778 54.7883 13.495 30.3061 13.495 -13.195 GPRESSAVG: 94000 110.742 19.3991 31.7891 17.1396 56.5756 13.8464 29.6299 13.8659 -11.1984 TIMING: 94000 CPU: 796.703, 0.00847299/step Wall: 796.703, 0.00847299/step, 0.0141216 hours remaining, 3844.320312 MB of memory in use. ENERGY: 94000 1871.2165 10304.2342 6884.4027 87.0767 -67926.4959 -668.1487 0.0000 0.0000 22219.7179 -27227.9966 314.0466 -49447.7145 -26971.7200 310.0337 -33.4280 -7.6432 310041.2837 51.1816 52.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -114.023 -330.446 7.9193 -330.446 78.421 -253.934 7.9193 -253.934 -82.204 GPRESSURE: 94500 67.5502 -213.074 89.4537 -114.114 -48.6848 -298.207 255.328 51.2705 -65.2047 PRESSAVG: 94500 55.5793 61.2216 -19.1248 61.2216 -123.914 15.4656 -19.1248 15.4656 -8.29499 GPRESSAVG: 94500 55.848 60.0732 -20.2422 62.7034 -124.613 16.39 -17.4119 16.0572 -8.40774 TIMING: 94500 CPU: 800.926, 0.00844614/step Wall: 800.926, 0.00844614/step, 0.0129038 hours remaining, 3844.320312 MB of memory in use. ENERGY: 94500 1889.9832 10292.9313 6892.3555 84.2641 -67639.5830 -648.0556 0.0000 0.0000 21944.2730 -27183.8314 310.1535 -49128.1044 -26958.0306 310.7787 -39.2687 -15.4464 310327.8155 -25.5431 -25.7242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 802.577 LDB: ============== END OF LOAD BALANCING =============== 802.578 LDB: =============== DONE WITH MIGRATION ================ 802.579 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 802.916 LDB: Largest compute 1114 load 0.046382 is 15.7% of average load 0.296112 LDB: Average compute 0.010291 is 3.5% of average load 0.296112 LDB: TIME 802.919 LOAD: AVG 0.296112 MAX 0.326562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 802.921 LOAD: AVG 0.296112 MAX 0.326562 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 802.925 LOAD: AVG 0.296112 MAX 0.312408 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 802.927 LDB: =============== DONE WITH MIGRATION ================ 802.93 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 -910.173 -51.0625 -109.841 -51.0625 -223.848 -68.2031 -109.841 -68.2031 -855.826 GPRESSURE: 95000 -772.287 -259.271 38.6855 -174.568 -123.097 -77.0998 -273.078 -207.356 -1016.32 PRESSAVG: 95000 -12.4321 24.2929 -25.6812 24.2929 -37.4653 -20.4173 -25.6812 -20.4173 0.0546573 GPRESSAVG: 95000 -11.0193 24.3203 -24.4707 25.5333 -38.9102 -19.7819 -26.3436 -22.6671 0.51164 TIMING: 95000 CPU: 805.163, 0.00847347/step Wall: 805.163, 0.00847347/step, 0.0117687 hours remaining, 3844.320312 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 1908.8803 10211.4820 6829.6860 83.7162 -67602.9626 -742.4593 0.0000 0.0000 22017.5732 -27294.0842 311.1895 -49311.6574 -27077.4056 308.7698 -663.2822 -637.2353 311526.0508 -16.6142 -16.4726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 593.915 309.767 -8.89384 309.767 -561.079 -71.053 -8.89384 -71.053 24.5515 GPRESSURE: 95500 522.869 208.91 75.6329 397.708 -498.438 -74.9342 58.5568 42.009 146.139 PRESSAVG: 95500 -89.2484 51.4117 -8.17229 51.4117 -66.2793 -4.47278 -8.17229 -4.47278 1.0376 GPRESSAVG: 95500 -88.2896 51.5646 -8.72735 50.0614 -65.0692 -5.53785 -8.86289 -2.03224 -1.1716 TIMING: 95500 CPU: 809.378, 0.00843066/step Wall: 809.378, 0.00843066/step, 0.0105383 hours remaining, 3844.320312 MB of memory in use. ENERGY: 95500 1840.9199 10295.5211 6896.8108 85.3249 -67620.9148 -743.1627 0.0000 0.0000 21994.5847 -27250.9161 310.8646 -49245.5009 -27011.2919 309.7973 19.1292 56.8564 311080.6131 -51.4967 -51.5102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -14.8236 67.4842 -43.1436 67.4842 -209.475 -43.3973 -43.1436 -43.3973 -84.2258 GPRESSURE: 96000 -64.6181 45.8448 -81.7953 -44.0402 7.59585 79.7543 55.3782 36.3092 -182.382 PRESSAVG: 96000 -42.2514 12.0558 17.0678 12.0558 7.37714 20.4463 17.0678 20.4463 1.48692 GPRESSAVG: 96000 -41.4607 9.98924 16.0808 14.3275 5.79096 21.8505 17.5092 20.9992 0.690923 TIMING: 96000 CPU: 813.582, 0.00840639/step Wall: 813.582, 0.00840639/step, 0.00934044 hours remaining, 3844.320312 MB of memory in use. ENERGY: 96000 1952.6470 10291.4104 6919.6996 89.0937 -67751.1605 -672.6670 0.0000 0.0000 22144.4237 -27026.5532 312.9824 -49170.9768 -26683.6286 309.3740 -102.8415 -79.8015 309306.6392 -11.1291 -11.6596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 816.074 LDB: ============== END OF LOAD BALANCING =============== 816.074 LDB: =============== DONE WITH MIGRATION ================ 816.075 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 816.413 LDB: Largest compute 1114 load 0.046572 is 15.7% of average load 0.297364 LDB: Average compute 0.010327 is 3.5% of average load 0.297364 LDB: TIME 816.416 LOAD: AVG 0.297364 MAX 0.324231 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 816.418 LOAD: AVG 0.297364 MAX 0.324231 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 816.422 LOAD: AVG 0.297364 MAX 0.313666 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 816.425 LDB: =============== DONE WITH MIGRATION ================ 816.427 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 50.5441 248.545 103.576 248.545 612.986 -36.8057 103.576 -36.8057 -30.4573 GPRESSURE: 96500 103.346 116.794 211.582 283.565 593.324 -27.3529 -34.2842 0.808099 -53.8907 PRESSAVG: 96500 -10.4166 -30.8956 4.81304 -30.8956 115.034 119.963 4.81304 119.963 -3.88436 GPRESSAVG: 96500 -7.84476 -32.8383 6.1302 -28.7646 115.96 120.746 3.57868 121.788 -2.14201 TIMING: 96500 CPU: 817.812, 0.00846114/step Wall: 817.812, 0.00846114/step, 0.00822611 hours remaining, 3844.320312 MB of memory in use. ENERGY: 96500 1860.0356 10307.8950 6920.7621 81.9995 -67649.9922 -754.9778 0.0000 0.0000 21977.0018 -27257.2759 310.6161 -49234.2778 -27163.8466 311.2525 211.0242 214.2595 309905.2984 33.5775 35.3245 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 437.644 425.094 -84.1291 425.094 349.75 108.52 -84.1291 108.52 284.116 GPRESSURE: 97000 513.087 573.276 55.4502 192.115 247.084 6.19446 -62.8407 101.335 310.805 PRESSAVG: 97000 -19.0429 -31.7587 -45.2187 -31.7587 78.4971 14.5599 -45.2187 14.5599 18.3706 GPRESSAVG: 97000 -20.2229 -32.5292 -46.5016 -30.6289 78.9744 12.9574 -44.1765 15.4425 19.1548 TIMING: 97000 CPU: 822.037, 0.00844999/step Wall: 822.037, 0.00844999/step, 0.00704166 hours remaining, 3844.320312 MB of memory in use. ENERGY: 97000 1873.9921 10327.4887 6878.7696 85.1894 -67606.8476 -632.3181 0.0000 0.0000 22006.4998 -27067.2261 311.0330 -49073.7259 -26788.4616 310.3434 357.1700 356.9920 309293.6783 25.9416 25.9687 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 255.519 -175.758 -399.598 -175.758 -153.109 -213.366 -399.598 -213.366 -88.7757 GPRESSURE: 97500 211.821 -259.615 -385.355 -36.9774 24.8719 -171.376 -351.328 -44.5808 -193.411 PRESSAVG: 97500 127.083 15.2191 -47.4165 15.2191 102.016 15.4631 -47.4165 15.4631 -5.95213 GPRESSAVG: 97500 127.4 16.5705 -48.3658 14.1017 101.03 18.3566 -45.8362 14.6547 -5.14297 TIMING: 97500 CPU: 826.243, 0.00841232/step Wall: 826.243, 0.00841232/step, 0.00584189 hours remaining, 3844.320312 MB of memory in use. ENERGY: 97500 1826.9675 10330.9974 6897.9421 80.5870 -67625.7538 -733.9655 0.0000 0.0000 21855.4309 -27367.7943 308.8978 -49223.2252 -27324.7857 310.8583 4.5449 14.4272 310084.8951 74.3825 74.4289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 829.573 LDB: ============== END OF LOAD BALANCING =============== 829.573 LDB: =============== DONE WITH MIGRATION ================ 829.574 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 829.91 LDB: Largest compute 1114 load 0.047948 is 16.2% of average load 0.296412 LDB: Average compute 0.010276 is 3.5% of average load 0.296412 LDB: TIME 829.912 LOAD: AVG 0.296412 MAX 0.331772 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 829.915 LOAD: AVG 0.296412 MAX 0.331772 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 829.919 LOAD: AVG 0.296412 MAX 0.312683 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 829.922 LDB: =============== DONE WITH MIGRATION ================ 829.923 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98000 TO 310 KELVIN. PRESSURE: 98000 -610.005 -39.3991 132.811 -39.3991 -919.2 -40.7901 132.811 -40.7901 93.2559 GPRESSURE: 98000 -524.085 4.51904 168.04 -163.244 -823.327 -65.4957 217.991 -1.84247 -2.38407 PRESSAVG: 98000 52.428 -5.36772 -32.0812 -5.36772 15.3741 -25.8499 -32.0812 -25.8499 -10.1635 GPRESSAVG: 98000 51.2212 -3.42318 -31.4525 -6.95421 15.4722 -25.3525 -33.6686 -26.9473 -9.70273 TIMING: 98000 CPU: 830.459, 0.00843201/step Wall: 830.459, 0.00843201/step, 0.00468445 hours remaining, 3844.320312 MB of memory in use. ENERGY: 98000 1860.4842 10300.6167 6897.1692 83.0028 -67310.5835 -920.2344 0.0000 0.0000 21959.5812 -27129.9637 310.3699 -49089.5450 -26921.5089 309.6194 -478.6498 -449.9320 311060.8361 19.2129 18.9969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 612.693 -238.65 -182.508 -238.65 -113.112 190.196 -182.508 190.196 604.168 GPRESSURE: 98500 637.337 -277.896 -334.933 -44.4106 -91.5999 148.072 27.6214 262.646 562.927 PRESSAVG: 98500 33.3379 26.6542 30.7753 26.6542 75.2389 -0.434035 30.7753 -0.434035 14.2657 GPRESSAVG: 98500 34.1875 26.3581 31.0499 27.2641 74.4154 -0.797487 30.7984 1.29517 13.766 TIMING: 98500 CPU: 834.656, 0.00839268/step Wall: 834.656, 0.00839268/step, 0.00349695 hours remaining, 3844.320312 MB of memory in use. ENERGY: 98500 1796.9850 10174.7066 6923.7303 81.7907 -67617.5714 -660.8088 0.0000 0.0000 21943.7079 -27357.4597 310.1455 -49301.1676 -27261.2050 310.9058 367.9163 369.5546 310702.8683 40.9475 40.7896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -239.466 29.2299 176.567 29.2299 -97.2069 215.245 176.567 215.245 -16.6842 GPRESSURE: 99000 -332.629 -81.5915 178.55 249.625 31.2335 274.358 29.0779 173.965 2.8855 PRESSAVG: 99000 35.2004 27.4382 6.92201 27.4382 -66.9065 74.6113 6.92201 74.6113 10.9651 GPRESSAVG: 99000 33.4567 27.3532 8.30708 28.5016 -64.5675 74.2433 7.56702 75.4998 10.5913 TIMING: 99000 CPU: 838.851, 0.00839104/step Wall: 838.851, 0.00839104/step, 0.00233085 hours remaining, 3844.320312 MB of memory in use. ENERGY: 99000 1859.1439 10284.0125 6829.5436 73.6629 -67740.7312 -694.7476 0.0000 0.0000 22237.1564 -27151.9597 314.2930 -49389.1160 -26909.1438 309.2886 -117.7857 -99.5032 310948.8271 -6.9137 -6.8398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 843.006 LDB: ============== END OF LOAD BALANCING =============== 843.006 LDB: =============== DONE WITH MIGRATION ================ 843.007 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 843.345 LDB: Largest compute 1114 load 0.047381 is 16.1% of average load 0.294708 LDB: Average compute 0.010243 is 3.5% of average load 0.294708 LDB: TIME 843.347 LOAD: AVG 0.294708 MAX 0.323725 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.32 MB LDB: TIME 843.35 LOAD: AVG 0.294708 MAX 0.323725 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: TIME 843.354 LOAD: AVG 0.294708 MAX 0.310886 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3844.32 MB LDB: ============== END OF LOAD BALANCING =============== 843.356 LDB: =============== DONE WITH MIGRATION ================ 843.358 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 -369.833 163.299 43.8402 163.299 216.949 -8.27932 43.8402 -8.27932 -1.7768 GPRESSURE: 99500 -238.673 173.771 61.7472 5.9101 148.523 -61.1306 197.224 121.964 -70.0852 PRESSAVG: 99500 63.9577 54.1075 30.5044 54.1075 9.20989 33.2275 30.5044 33.2275 0.69535 GPRESSAVG: 99500 64.8194 53.343 29.7906 55.6214 6.63462 31.4877 28.561 33.6681 2.27345 TIMING: 99500 CPU: 843.055, 0.00840818/step Wall: 843.055, 0.00840818/step, 0.0011678 hours remaining, 3844.320312 MB of memory in use. ENERGY: 99500 1879.4378 10329.2460 6885.4734 80.2903 -68000.0783 -471.2731 0.0000 0.0000 22028.9306 -27267.9734 311.3500 -49296.9040 -27083.8113 310.9416 -51.5534 -53.4119 311247.8638 24.6210 24.5758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -165.319 -17.7224 -292.036 -17.7224 -123.541 281.098 -292.036 281.098 621.48 GPRESSURE: 100000 27.018 -216.777 108.721 49.0148 -135.948 323.026 -611.011 62.1077 465.349 PRESSAVG: 100000 -64.5504 24.1613 41.1216 24.1613 -11.2321 -32.643 41.1216 -32.643 9.37402 GPRESSAVG: 100000 -65.4633 22.5243 40.6509 23.5572 -10.7679 -33.9191 38.9444 -32.693 7.98002 TIMING: 100000 CPU: 847.233, 0.00835588/step Wall: 847.233, 0.00835588/step, 0 hours remaining, 3844.320312 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 1815.3382 10208.0767 6885.9910 89.4593 -67412.1906 -932.5698 0.0000 0.0000 21846.6165 -27499.2787 308.7733 -49345.8952 -27281.5345 308.1310 110.8732 118.8066 311265.0815 -22.1361 -22.7504 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: 848.986389 CPUTime: 848.986389 Memory: 3844.320312 MB End of program Application 6219004 resources: utime ~108331s, stime ~403s, Rss ~44900, inblocks ~110492, outblocks ~942900