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 nid01413 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.079756 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_2 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE mini.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 79.217 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil1.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil1.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil1 Info: RESTART FILENAME equil1 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1395847746 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: 1.03031 Info: TIME FOR READING PDB FILE: 0.107885 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 1.40888 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000463009 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.230874 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000475883 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.0002141 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 -0.00880018 0.024513 0.00204442 Info: LARGEST PATCH (50) HAS 446 ATOMS Info: Startup phase 4 took 0.0238769 s, 3327.41 MB of memory in use Info: PME using 32 and 36 processors for FFT and reciprocal sum. Info: PME USING 32 GRID NODES AND 36 TRANS NODES Info: PME GRID LOCATIONS: 3 7 11 15 19 23 27 31 35 39 ... Info: PME TRANS LOCATIONS: 1 5 9 13 17 21 25 29 30 33 ... Info: Startup phase 5 took 0.006845 s, 3327.41 MB of memory in use Info: Startup phase 6 took 0.00585699 s, 3327.41 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.011338 s, 3327.41 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.00809908 s, 3327.41 MB of memory in use Info: Startup phase 9 took 0.000252008 s, 3327.41 MB of memory in use Info: Startup phase 10 took 8.2016e-05 s, 3327.41 MB of memory in use Info: Finished startup at 1.69726 s, 3327.41 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -1498.74 -68.7183 -118.158 -68.7183 -1561.55 -94.0003 -118.158 -94.0003 -412.264 GPRESSURE: 0 -1231.5 -66.7832 -83.8672 -52.8538 -1318.03 18.0297 -86.69 11.6329 -801.59 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 174.8512 2131.4474 5538.3347 9.4348 -83339.4604 2326.9206 0.0000 0.0000 21841.1726 -51317.2991 308.6963 -73158.4717 -51313.2476 308.6963 -1157.5180 -1117.0400 329585.6008 -1157.5180 -1117.0400 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.81842 LDB: ============== END OF LOAD BALANCING =============== 1.81876 LDB: =============== DONE WITH MIGRATION ================ 1.81971 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.23945 LDB: Largest compute 806 load 0.098318 is 43.9% of average load 0.223931 LDB: Average compute 0.009217 is 4.1% of average load 0.223931 LDB: Partitioning computes with target load 0.022393 LDB: Partitioning compute 103 with load 0.054762 by 3 LDB: Partitioning compute 586 with load 0.074672 by 4 LDB: Partitioning compute 600 with load 0.031098 by 2 LDB: Partitioning compute 139 with load 0.049855 by 3 LDB: Partitioning compute 1378 with load 0.075718 by 4 LDB: Partitioning compute 1392 with load 0.028220 by 2 LDB: Partitioning compute 148 with load 0.058596 by 3 LDB: Partitioning compute 1576 with load 0.075181 by 4 LDB: Partitioning compute 116 with load 0.048684 by 3 LDB: Partitioning compute 872 with load 0.086222 by 4 LDB: Partitioning compute 876 with load 0.024142 by 2 LDB: Partitioning compute 886 with load 0.024526 by 2 LDB: Partitioning compute 1136 with load 0.044152 by 2 LDB: Partitioning compute 107 with load 0.051063 by 3 LDB: Partitioning compute 674 with load 0.082495 by 4 LDB: Partitioning compute 678 with load 0.023604 by 2 LDB: Partitioning compute 102 with load 0.055075 by 3 LDB: Partitioning compute 564 with load 0.089988 by 5 LDB: Partitioning compute 578 with load 0.033900 by 2 LDB: Partitioning compute 159 with load 0.057225 by 3 LDB: Partitioning compute 1818 with load 0.078528 by 4 LDB: Partitioning compute 1822 with load 0.026862 by 2 LDB: Partitioning compute 1832 with load 0.025831 by 2 LDB: Partitioning compute 134 with load 0.064731 by 3 LDB: Partitioning compute 1268 with load 0.083901 by 4 LDB: Partitioning compute 1272 with load 0.026629 by 2 LDB: Partitioning compute 1282 with load 0.028886 by 2 LDB: Partitioning compute 144 with load 0.053611 by 3 LDB: Partitioning compute 1488 with load 0.080654 by 4 LDB: Partitioning compute 1492 with load 0.025292 by 2 LDB: Partitioning compute 1502 with load 0.031173 by 2 LDB: Partitioning compute 91 with load 0.048151 by 3 LDB: Partitioning compute 322 with load 0.091467 by 5 LDB: Partitioning compute 326 with load 0.023146 by 2 LDB: Partitioning compute 336 with load 0.030711 by 2 LDB: Partitioning compute 165 with load 0.055429 by 3 LDB: Partitioning compute 1950 with load 0.077269 by 4 LDB: Partitioning compute 1964 with load 0.023855 by 2 LDB: Partitioning compute 113 with load 0.064685 by 3 LDB: Partitioning compute 806 with load 0.098318 by 5 LDB: Partitioning compute 810 with load 0.026567 by 2 LDB: Partitioning compute 820 with load 0.031422 by 2 LDB: Partitioning compute 89 with load 0.054076 by 3 LDB: Partitioning compute 278 with load 0.071939 by 4 LDB: Partitioning compute 282 with load 0.024618 by 2 LDB: Partitioning compute 292 with load 0.029212 by 2 LDB: Partitioning compute 149 with load 0.051508 by 3 LDB: Partitioning compute 1598 with load 0.078845 by 4 LDB: Partitioning compute 1602 with load 0.026408 by 2 LDB: Partitioning compute 87 with load 0.042022 by 2 LDB: Partitioning compute 234 with load 0.072863 by 4 LDB: Partitioning compute 248 with load 0.027119 by 2 LDB: Partitioning compute 110 with load 0.048875 by 3 LDB: Partitioning compute 740 with load 0.068530 by 4 LDB: Partitioning compute 112 with load 0.046897 by 3 LDB: Partitioning compute 784 with load 0.079270 by 4 LDB: Partitioning compute 99 with load 0.051709 by 3 LDB: Partitioning compute 498 with load 0.068456 by 4 LDB: Partitioning compute 512 with load 0.030288 by 2 LDB: Partitioning compute 131 with load 0.051354 by 3 LDB: Partitioning compute 1202 with load 0.075592 by 4 LDB: Partitioning compute 1216 with load 0.026302 by 2 LDB: Partitioning compute 90 with load 0.045100 by 3 LDB: Partitioning compute 300 with load 0.054268 by 3 LDB: Partitioning compute 314 with load 0.024049 by 2 LDB: Partitioning compute 93 with load 0.051714 by 3 LDB: Partitioning compute 366 with load 0.071853 by 4 LDB: Partitioning compute 370 with load 0.024241 by 2 LDB: Partitioning compute 380 with load 0.027338 by 2 LDB: Partitioning compute 136 with load 0.043733 by 2 LDB: Partitioning compute 1312 with load 0.073940 by 4 LDB: Partitioning compute 1316 with load 0.025676 by 2 LDB: Partitioning compute 1326 with load 0.023654 by 2 LDB: Partitioning compute 111 with load 0.045197 by 3 LDB: Partitioning compute 762 with load 0.056146 by 3 LDB: Partitioning compute 766 with load 0.023920 by 2 LDB: Partitioning compute 776 with load 0.024699 by 2 LDB: Partitioning compute 157 with load 0.042505 by 2 LDB: Partitioning compute 1774 with load 0.072704 by 4 LDB: Partitioning compute 146 with load 0.026315 by 2 LDB: Partitioning compute 1532 with load 0.047647 by 3 LDB: Partitioning compute 1546 with load 0.022944 by 2 LDB: Partitioning compute 101 with load 0.056195 by 3 LDB: Partitioning compute 542 with load 0.084280 by 4 LDB: Partitioning compute 556 with load 0.030289 by 2 LDB: Partitioning compute 141 with load 0.055979 by 3 LDB: Partitioning compute 1422 with load 0.091842 by 5 LDB: Partitioning compute 1426 with load 0.024153 by 2 LDB: Partitioning compute 1436 with load 0.032756 by 2 LDB: Partitioning compute 122 with load 0.052891 by 3 LDB: Partitioning compute 1004 with load 0.086437 by 4 LDB: Partitioning compute 1008 with load 0.023442 by 2 LDB: Partitioning compute 1018 with load 0.026836 by 2 LDB: Partitioning compute 104 with load 0.043570 by 2 LDB: Partitioning compute 608 with load 0.059572 by 3 LDB: Partitioning compute 622 with load 0.026238 by 2 LDB: Partitioning compute 143 with load 0.062346 by 3 LDB: Partitioning compute 1466 with load 0.080460 by 4 LDB: Partitioning compute 1480 with load 0.031207 by 2 LDB: Partitioning compute 129 with load 0.051362 by 3 LDB: Partitioning compute 1158 with load 0.092783 by 5 LDB: Partitioning compute 1172 with load 0.027887 by 2 LDB: Partitioning compute 164 with load 0.054137 by 3 LDB: Partitioning compute 1928 with load 0.082958 by 4 LDB: Partitioning compute 1942 with load 0.023208 by 2 LDB: Partitioning compute 160 with load 0.048251 by 3 LDB: Partitioning compute 1840 with load 0.066909 by 3 LDB: Partitioning compute 88 with load 0.056987 by 3 LDB: Partitioning compute 256 with load 0.090201 by 5 LDB: Partitioning compute 260 with load 0.025139 by 2 LDB: Partitioning compute 270 with load 0.031667 by 2 LDB: Partitioning compute 92 with load 0.063965 by 3 LDB: Partitioning compute 344 with load 0.089096 by 4 LDB: Partitioning compute 348 with load 0.025789 by 2 LDB: Partitioning compute 358 with load 0.035455 by 2 LDB: Partitioning compute 109 with load 0.048154 by 3 LDB: Partitioning compute 718 with load 0.067353 by 4 LDB: Partitioning compute 722 with load 0.023796 by 2 LDB: Partitioning compute 732 with load 0.026737 by 2 LDB: Partitioning compute 155 with load 0.050096 by 3 LDB: Partitioning compute 1730 with load 0.076382 by 4 LDB: Partitioning compute 130 with load 0.057689 by 3 LDB: Partitioning compute 1180 with load 0.082592 by 4 LDB: Partitioning compute 1184 with load 0.029979 by 2 LDB: Partitioning compute 1194 with load 0.027874 by 2 LDB: Partitioning compute 167 with load 0.042313 by 2 LDB: Partitioning compute 1994 with load 0.057582 by 3 LDB: Partitioning compute 151 with load 0.041508 by 2 LDB: Partitioning compute 1642 with load 0.063010 by 3 LDB: Partitioning compute 105 with load 0.041078 by 2 LDB: Partitioning compute 630 with load 0.072602 by 4 LDB: Partitioning compute 95 with load 0.058213 by 3 LDB: Partitioning compute 410 with load 0.091958 by 5 LDB: Partitioning compute 414 with load 0.026261 by 2 LDB: Partitioning compute 424 with load 0.031019 by 2 LDB: Partitioning compute 125 with load 0.029440 by 2 LDB: Partitioning compute 1070 with load 0.052446 by 3 LDB: Partitioning compute 137 with load 0.061721 by 3 LDB: Partitioning compute 1334 with load 0.083290 by 4 LDB: Partitioning compute 1348 with load 0.032429 by 2 LDB: Partitioning compute 126 with load 0.050201 by 3 LDB: Partitioning compute 1092 with load 0.069224 by 4 LDB: Partitioning compute 1096 with load 0.022969 by 2 LDB: Partitioning compute 1106 with load 0.026171 by 2 LDB: Partitioning compute 158 with load 0.058145 by 3 LDB: Partitioning compute 1796 with load 0.087359 by 4 LDB: Partitioning compute 1800 with load 0.028240 by 2 LDB: Partitioning compute 1810 with load 0.022816 by 2 LDB: Partitioning compute 118 with load 0.047621 by 3 LDB: Partitioning compute 916 with load 0.066115 by 3 LDB: Partitioning compute 123 with load 0.059388 by 3 LDB: Partitioning compute 1026 with load 0.084194 by 4 LDB: Partitioning compute 1030 with load 0.023512 by 2 LDB: Partitioning compute 1040 with load 0.024207 by 2 LDB: Partitioning compute 97 with load 0.051670 by 3 LDB: Partitioning compute 454 with load 0.060273 by 3 LDB: Partitioning compute 468 with load 0.027310 by 2 LDB: Partitioning compute 98 with load 0.042990 by 2 LDB: Partitioning compute 476 with load 0.069148 by 4 LDB: Partitioning compute 490 with load 0.026168 by 2 LDB: Partitioning compute 156 with load 0.051516 by 3 LDB: Partitioning compute 1752 with load 0.061565 by 3 LDB: Partitioning compute 153 with load 0.046815 by 3 LDB: Partitioning compute 1686 with load 0.063414 by 3 LDB: Partitioning compute 1690 with load 0.022423 by 2 LDB: Partitioning compute 132 with load 0.050667 by 3 LDB: Partitioning compute 1224 with load 0.078245 by 4 LDB: Partitioning compute 1228 with load 0.025609 by 2 LDB: Partitioning compute 1238 with load 0.031841 by 2 LDB: Partitioning compute 147 with load 0.048463 by 3 LDB: Partitioning compute 1554 with load 0.089402 by 4 LDB: Partitioning compute 84 with load 0.043820 by 2 LDB: Partitioning compute 168 with load 0.078585 by 4 LDB: Partitioning compute 182 with load 0.025297 by 2 LDB: Partitioning compute 117 with load 0.055277 by 3 LDB: Partitioning compute 894 with load 0.074700 by 4 LDB: Partitioning compute 898 with load 0.025070 by 2 LDB: Partitioning compute 120 with load 0.054235 by 3 LDB: Partitioning compute 960 with load 0.095250 by 5 LDB: Partitioning compute 974 with load 0.027402 by 2 LDB: Partitioning compute 166 with load 0.050107 by 3 LDB: Partitioning compute 1972 with load 0.069697 by 4 LDB: Partitioning compute 152 with load 0.053104 by 3 LDB: Partitioning compute 1664 with load 0.078239 by 4 LDB: Partitioning compute 1668 with load 0.023131 by 2 LDB: Partitioning compute 96 with load 0.059728 by 3 LDB: Partitioning compute 432 with load 0.092372 by 5 LDB: Partitioning compute 436 with load 0.029386 by 2 LDB: Partitioning compute 446 with load 0.033297 by 2 LDB: Partitioning compute 140 with load 0.052724 by 3 LDB: Partitioning compute 1400 with load 0.073849 by 4 LDB: Partitioning compute 1414 with load 0.026818 by 2 LDB: Partitioning compute 138 with load 0.058527 by 3 LDB: Partitioning compute 1356 with load 0.088858 by 4 LDB: Partitioning compute 1360 with load 0.026549 by 2 LDB: Partitioning compute 1370 with load 0.034559 by 2 LDB: Partitioning compute 162 with load 0.046446 by 3 LDB: Partitioning compute 1884 with load 0.066327 by 3 LDB: Partitioning compute 145 with load 0.049623 by 3 LDB: Partitioning compute 1510 with load 0.059977 by 3 LDB: Partitioning compute 1524 with load 0.027740 by 2 LDB: Partitioning compute 127 with load 0.048860 by 3 LDB: Partitioning compute 1114 with load 0.043361 by 2 LDB: Partitioning compute 1118 with load 0.024762 by 2 LDB: Partitioning compute 1128 with load 0.029551 by 2 LDB: Partitioning compute 124 with load 0.063534 by 3 LDB: Partitioning compute 1048 with load 0.070165 by 4 LDB: Partitioning compute 1052 with load 0.023728 by 2 LDB: Partitioning compute 1062 with load 0.028646 by 2 LDB: Partitioning compute 108 with load 0.061949 by 3 LDB: Partitioning compute 696 with load 0.092088 by 5 LDB: Partitioning compute 700 with load 0.025115 by 2 LDB: Partitioning compute 710 with load 0.024465 by 2 LDB: Partitioning compute 161 with load 0.053667 by 3 LDB: Partitioning compute 1862 with load 0.080655 by 4 LDB: Partitioning compute 135 with load 0.050878 by 3 LDB: Partitioning compute 1290 with load 0.065566 by 3 LDB: Partitioning compute 1294 with load 0.024740 by 2 LDB: Partitioning compute 1304 with load 0.029852 by 2 LDB: Partitioning compute 106 with load 0.044488 by 2 LDB: Partitioning compute 652 with load 0.065476 by 3 LDB: Partitioning compute 656 with load 0.027073 by 2 LDB: Partitioning compute 114 with load 0.054080 by 3 LDB: Partitioning compute 828 with load 0.068762 by 4 LDB: Partitioning compute 832 with load 0.027033 by 2 LDB: Partitioning compute 842 with load 0.024777 by 2 LDB: Partitioning compute 119 with load 0.047006 by 3 LDB: Partitioning compute 938 with load 0.072098 by 4 LDB: Partitioning compute 133 with load 0.055533 by 3 LDB: Partitioning compute 1246 with load 0.092833 by 5 LDB: Partitioning compute 1250 with load 0.026699 by 2 LDB: Partitioning compute 1260 with load 0.030432 by 2 LDB: Partitioning compute 154 with load 0.050426 by 3 LDB: Partitioning compute 1708 with load 0.078923 by 4 LDB: Partitioning compute 85 with load 0.054583 by 3 LDB: Partitioning compute 190 with load 0.085918 by 4 LDB: Partitioning compute 194 with load 0.026642 by 2 LDB: Partitioning compute 204 with load 0.028519 by 2 LDB: Partitioning compute 142 with load 0.055133 by 3 LDB: Partitioning compute 1444 with load 0.084868 by 4 LDB: Partitioning compute 1458 with load 0.027459 by 2 LDB: Partitioning compute 86 with load 0.055443 by 3 LDB: Partitioning compute 212 with load 0.079502 by 4 LDB: Partitioning compute 216 with load 0.027930 by 2 LDB: Partitioning compute 226 with load 0.033834 by 2 LDB: Partitioning compute 163 with load 0.043236 by 2 LDB: Partitioning compute 1906 with load 0.065500 by 3 LDB: Partitioning compute 115 with load 0.050014 by 3 LDB: Partitioning compute 850 with load 0.068623 by 4 LDB: Partitioning compute 854 with load 0.023915 by 2 LDB: Partitioning compute 864 with load 0.022900 by 2 LDB: Partitioning compute 150 with load 0.052950 by 3 LDB: Partitioning compute 1620 with load 0.068927 by 4 LDB: Partitioning compute 100 with load 0.050676 by 3 LDB: Partitioning compute 520 with load 0.078994 by 4 LDB: Partitioning compute 534 with load 0.030026 by 2 LDB: Partitioning compute 121 with load 0.065568 by 3 LDB: Partitioning compute 982 with load 0.091083 by 5 LDB: Partitioning compute 986 with load 0.026789 by 2 LDB: Partitioning compute 996 with load 0.030545 by 2 LDB: Partitioning compute 94 with load 0.040453 by 2 LDB: Partitioning compute 388 with load 0.067034 by 3 LDB: Increased migratable compute count from 2352 to 2841 LDB: Largest unpartitionable compute is 0.016315 LDB: ============== END OF LOAD BALANCING =============== 2.24418 LDB: =============== DONE WITH MIGRATION ================ 2.24916 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131076 s/step 0.075854 days/ns 3327.41 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.35706 LDB: ============== END OF LOAD BALANCING =============== 2.3572 LDB: =============== DONE WITH MIGRATION ================ 2.35893 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.78382 LDB: Largest compute 3047 load 0.025016 is 11.1% of average load 0.224558 LDB: Average compute 0.007616 is 3.4% of average load 0.224558 LDB: TIME 2.7859 LOAD: AVG 0.224558 MAX 0.424409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.41 MB LDB: TIME 2.79533 LOAD: AVG 0.224558 MAX 0.26878 PROXIES: TOTAL 1025 MAXPE 17 MAXPATCH 16 TorusLB MEM: 3327.41 MB LDB: ============== END OF LOAD BALANCING =============== 2.80283 LDB: =============== DONE WITH MIGRATION ================ 2.80802 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0132073 s/step 0.076431 days/ns 3345.41 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.18297 LDB: Largest compute 136 load 0.035370 is 12.3% of average load 0.286971 LDB: Average compute 0.009966 is 3.5% of average load 0.286971 LDB: TIME 3.18514 LOAD: AVG 0.286971 MAX 0.371143 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3351.41 MB LDB: TIME 3.18718 LOAD: AVG 0.286971 MAX 0.371143 PROXIES: TOTAL 1025 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3351.41 MB LDB: TIME 3.22902 LOAD: AVG 0.286971 MAX 0.30277 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3351.41 MB LDB: ============== END OF LOAD BALANCING =============== 3.23287 LDB: =============== DONE WITH MIGRATION ================ 3.23647 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00936785 s/step 0.0542121 days/ns 3375.41 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.59722 LDB: Largest compute 3104 load 0.034091 is 11.6% of average load 0.293425 LDB: Average compute 0.010073 is 3.4% of average load 0.293425 LDB: TIME 3.6002 LOAD: AVG 0.293425 MAX 0.349646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3399.41 MB LDB: TIME 3.60157 LOAD: AVG 0.293425 MAX 0.349646 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3399.41 MB LDB: TIME 3.61741 LOAD: AVG 0.293425 MAX 0.309472 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3399.41 MB LDB: ============== END OF LOAD BALANCING =============== 3.62027 LDB: =============== DONE WITH MIGRATION ================ 3.62293 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00893795 s/step 0.0517242 days/ns 3399.41 MB memory Info: Benchmark time: 128 CPUs 0.00834113 s/step 0.0482704 days/ns 3405.41 MB memory Info: Benchmark time: 128 CPUs 0.00830525 s/step 0.0480628 days/ns 3405.41 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.007 seconds, 3580.496 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, 3580.496 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -871.462 146.656 -100.804 146.656 -977.362 291.676 -100.804 291.676 -730.264 GPRESSURE: 500 -855.701 152.625 69.5522 -28.3447 -607.93 247.795 -200.495 358.744 -591.663 PRESSAVG: 500 -870.186 -108.88 12.4205 -108.88 -907.628 40.3573 12.4205 40.3573 -18.4205 GPRESSAVG: 500 -869.204 -109.038 13.0684 -111.703 -907.303 38.7913 10.1225 38.2392 -18.502 TIMING: 500 CPU: 4.82336, 0.00955542/step Wall: 4.82336, 0.00955541/step, 0.264101 hours remaining, 3580.496094 MB of memory in use. ENERGY: 500 1582.4903 8827.5408 6678.5426 78.4641 -72290.0809 365.3037 0.0000 0.0000 21881.0642 -32876.6752 309.2601 -54757.7394 -30855.2028 212.6379 -859.6957 -685.0981 316838.0393 -598.7447 -598.3361 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 0.004 seconds, 3616.758 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, 3616.758 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -674.987 -271.239 182.593 -271.239 -273.781 407.806 182.593 407.806 147.908 GPRESSURE: 1000 -579.41 -96.9056 78.798 -295.901 -268.412 299.33 105.752 318.862 148.478 PRESSAVG: 1000 -465.901 -20.6427 4.22332 -20.6427 -479.322 -3.54149 4.22332 -3.54149 -12.6197 GPRESSAVG: 1000 -466.012 -20.3853 2.27546 -22.6979 -479.158 -3.44509 2.69506 -4.00528 -11.9069 TIMING: 1000 CPU: 9.26462, 0.00888251/step Wall: 9.26462, 0.00888252/step, 0.244269 hours remaining, 3616.757812 MB of memory in use. ENERGY: 1000 1821.1623 10103.0278 6829.9339 90.6911 -68977.6445 -394.2883 0.0000 0.0000 21873.6262 -28653.4915 309.1550 -50527.1177 -28059.3493 288.3761 -266.9531 -233.1146 316093.7205 -319.2807 -319.0256 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 0.069 seconds, 3634.758 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3634.758 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 140.216 -166.061 381.946 -166.061 -197.099 202.703 381.946 202.703 633.504 GPRESSURE: 1500 148.572 -1.95903 401.753 -326.606 -117.605 272.205 156.531 329.391 509.31 PRESSAVG: 1500 -372.676 -55.1549 34.8737 -55.1549 -297.23 42.0775 34.8737 42.0775 7.99204 GPRESSAVG: 1500 -373.83 -52.9209 36.4122 -54.0883 -296.843 44.3009 32.609 41.4329 5.35155 TIMING: 1500 CPU: 13.9237, 0.00931812/step Wall: 13.9237, 0.00931812/step, 0.254954 hours remaining, 3634.757812 MB of memory in use. ENERGY: 1500 1773.7582 10501.6838 6886.2226 82.4737 -68058.9986 -470.0716 0.0000 0.0000 21890.9515 -27393.9805 309.3999 -49284.9320 -27162.6288 305.5453 192.2070 180.0921 314165.8408 -220.6380 -221.7741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 17.627 LDB: ============== END OF LOAD BALANCING =============== 17.6271 LDB: =============== DONE WITH MIGRATION ================ 17.6281 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.001 LDB: Largest compute 128 load 0.038365 is 13.1% of average load 0.293221 LDB: Average compute 0.010057 is 3.4% of average load 0.293221 LDB: TIME 18.0042 LOAD: AVG 0.293221 MAX 0.359625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3634.76 MB LDB: TIME 18.0058 LOAD: AVG 0.293221 MAX 0.359625 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3634.76 MB LDB: TIME 18.0259 LOAD: AVG 0.293221 MAX 0.30931 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3634.76 MB LDB: ============== END OF LOAD BALANCING =============== 18.0294 LDB: =============== DONE WITH MIGRATION ================ 18.032 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.003 seconds, 3658.891 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, 3658.891 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 56.51 133.041 113.55 133.041 -451.446 338.465 113.55 338.465 70.0927 GPRESSURE: 2000 84.7131 67.9893 129.494 82.0705 -508.02 108.347 25.4696 420.779 161.629 PRESSAVG: 2000 -242.441 -55.5585 -18.1915 -55.5585 -377.463 19.3632 -18.1915 19.3632 -7.40393 GPRESSAVG: 2000 -242.528 -56.1365 -18.2125 -55.9386 -376.633 20.5232 -18.7159 17.9654 -7.35958 TIMING: 2000 CPU: 18.4133, 0.00897916/step Wall: 18.4133, 0.00897916/step, 0.244433 hours remaining, 3658.890625 MB of memory in use. ENERGY: 2000 1833.3862 10342.9870 6858.1650 84.1434 -67895.6649 -555.9893 0.0000 0.0000 21619.6695 -27713.3030 305.5657 -49332.9725 -27703.8427 308.5490 -108.2810 -87.2259 313095.0913 -209.1024 -208.8402 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, 3682.891 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, 3682.891 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 5.41867 131.071 102.036 131.071 101.618 22.3675 102.036 22.3675 -112.389 GPRESSURE: 2500 -131.998 246.393 211.177 146.444 305.343 -19.9654 120.197 94.1682 -105.719 PRESSAVG: 2500 -185.159 -41.3907 5.1943 -41.3907 -178.063 32.5777 5.1943 32.5777 12.9601 GPRESSAVG: 2500 -184.756 -41.0819 4.69082 -39.6828 -177.889 33.236 5.24584 35.3842 11.4765 TIMING: 2500 CPU: 22.7006, 0.00857459/step Wall: 22.7006, 0.00857459/step, 0.232228 hours remaining, 3682.890625 MB of memory in use. ENERGY: 2500 1887.6843 10379.6295 6866.7023 78.2472 -67697.9974 -659.1729 0.0000 0.0000 21914.9361 -27229.9710 309.7389 -49144.9071 -27049.1187 307.8313 -1.7840 22.5422 312129.4532 -116.7539 -117.0563 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 1.641 seconds, 3682.891 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 366.248 -329.696 -31.382 -329.696 16.1431 -282.194 -31.382 -282.194 421.11 GPRESSURE: 3000 366.619 -243.455 38.1106 -140.935 57.7788 -219.996 120.981 -155.19 510.69 PRESSAVG: 3000 -115.122 18.0344 16.5978 18.0344 -244.718 14.5535 16.5978 14.5535 -6.01 GPRESSAVG: 3000 -113.051 16.7538 15.5103 17.8008 -247.152 15.5357 15.0964 15.3864 -4.73593 TIMING: 3000 CPU: 28.6812, 0.0119614/step Wall: 28.6812, 0.0119614/step, 0.322293 hours remaining, 3682.890625 MB of memory in use. ENERGY: 3000 1839.9585 10310.8815 6834.0558 82.1783 -67664.7198 -654.4724 0.0000 0.0000 21704.5727 -27547.5455 306.7657 -49252.1181 -27430.8195 309.0369 267.8336 311.6961 312012.9656 -121.9498 -121.6464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 33.1167 LDB: ============== END OF LOAD BALANCING =============== 33.1169 LDB: =============== DONE WITH MIGRATION ================ 33.1178 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33.465 LDB: Largest compute 908 load 0.040200 is 13.5% of average load 0.297064 LDB: Average compute 0.010143 is 3.4% of average load 0.297064 LDB: TIME 33.4681 LOAD: AVG 0.297064 MAX 0.339545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.89 MB LDB: TIME 33.4696 LOAD: AVG 0.297064 MAX 0.339545 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3682.89 MB LDB: TIME 33.4823 LOAD: AVG 0.297064 MAX 0.313413 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3682.89 MB LDB: ============== END OF LOAD BALANCING =============== 33.4844 LDB: =============== DONE WITH MIGRATION ================ 33.4871 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 0.005 seconds, 3688.891 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 -588.705 -135.13 290.851 -135.13 452.431 38.2458 290.851 38.2458 891.501 GPRESSURE: 3500 -544.456 -147.788 95.7109 -69.3004 556.647 -101.112 189.908 3.41929 787.908 PRESSAVG: 3500 -102.388 -65.4157 24.4897 -65.4157 -203.924 -9.6589 24.4897 -9.6589 17.6471 GPRESSAVG: 3500 -102.013 -65.5074 24.6629 -65.3132 -204.415 -10.4229 25.1247 -11.4762 17.1576 TIMING: 3500 CPU: 32.9973, 0.00863215/step Wall: 32.9973, 0.00863215/step, 0.23139 hours remaining, 3688.890625 MB of memory in use. ENERGY: 3500 1844.7598 10243.0010 6880.7678 80.2785 -67578.4133 -633.3502 0.0000 0.0000 21922.5633 -27240.3932 309.8467 -49162.9565 -27053.0392 308.5599 251.7421 266.6996 313203.6296 -96.2217 -96.4233 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 0.009 seconds, 3694.891 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 -178.743 83.5682 330.145 83.5682 13.7528 268.114 330.145 268.114 4.3135 GPRESSURE: 4000 -155.432 70.7886 254.02 182.387 104.314 191.519 247.944 190.285 -15.0131 PRESSAVG: 4000 -154.494 -70.4163 34.8152 -70.4163 -152.328 -7.77478 34.8152 -7.77478 -5.3465 GPRESSAVG: 4000 -153.438 -70.8896 34.7592 -69.0632 -152.903 -6.27115 34.3546 -10.6887 -4.4695 TIMING: 4000 CPU: 37.2675, 0.00854039/step Wall: 37.2675, 0.00854039/step, 0.227744 hours remaining, 3694.890625 MB of memory in use. ENERGY: 4000 1872.1609 10265.5289 6919.4292 86.6382 -67940.5904 -491.6772 0.0000 0.0000 21918.1507 -27370.3597 309.7843 -49288.5104 -27264.6846 309.3731 -53.5590 -22.0436 312341.4205 -104.0561 -103.6037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3700.891 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 -171.501 33.8592 -24.5266 33.8592 -16.7078 88.4678 -24.5266 88.4678 -17.5207 GPRESSURE: 4500 -74.1544 129.214 -1.19458 -134.312 -187.202 34.8601 -90.5768 170.817 52.9141 PRESSAVG: 4500 -173.43 -66.9281 33.5762 -66.9281 -128.625 18.835 33.5762 18.835 2.12828 GPRESSAVG: 4500 -173.918 -67.4124 33.501 -64.667 -128.658 17.7165 36.5514 16.3129 3.10581 TIMING: 4500 CPU: 41.5379, 0.00854066/step Wall: 41.5379, 0.00854066/step, 0.226565 hours remaining, 3700.890625 MB of memory in use. ENERGY: 4500 1837.4351 10230.4560 6875.0995 94.5237 -67592.6492 -609.7439 0.0000 0.0000 21963.0994 -27201.7794 310.4196 -49164.8788 -26947.9205 309.8545 -68.5766 -69.4807 312936.0082 -99.9758 -99.8236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 46.8437 LDB: ============== END OF LOAD BALANCING =============== 46.8438 LDB: =============== DONE WITH MIGRATION ================ 46.8448 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47.1948 LDB: Largest compute 128 load 0.045920 is 15.5% of average load 0.296685 LDB: Average compute 0.010173 is 3.4% of average load 0.296685 LDB: TIME 47.1971 LOAD: AVG 0.296685 MAX 0.339813 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.89 MB LDB: TIME 47.1998 LOAD: AVG 0.296685 MAX 0.339813 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3700.89 MB LDB: TIME 47.2085 LOAD: AVG 0.296685 MAX 0.312866 PROXIES: TOTAL 1141 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3700.89 MB LDB: ============== END OF LOAD BALANCING =============== 47.211 LDB: =============== DONE WITH MIGRATION ================ 47.2129 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.004 seconds, 3706.891 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 -498.887 -111.271 262.45 -111.271 -280.815 -46.0332 262.45 -46.0332 -117.429 GPRESSURE: 5000 -320.973 -72.4604 276.359 -104.768 -320.778 146.52 432.455 9.84268 -194.197 PRESSAVG: 5000 -75.1126 28.6895 -30.8115 28.6895 -80.7726 31.7997 -30.8115 31.7997 -14.0573 GPRESSAVG: 5000 -76.213 28.6062 -32.0332 28.6225 -82.3994 32.0468 -30.3907 30.4476 -13.927 TIMING: 5000 CPU: 45.8899, 0.0087041/step Wall: 45.8899, 0.0087041/step, 0.229692 hours remaining, 3706.890625 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 1857.7183 10312.5070 6840.6849 79.0722 -67708.9363 -624.0354 0.0000 0.0000 22054.9578 -27188.0314 311.7179 -49242.9892 -26963.7842 310.9124 -299.0436 -278.6491 311615.5143 -56.6475 -57.5131 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 101.871 239.456 296.012 239.456 93.9043 306.697 296.012 306.697 -443.241 GPRESSURE: 5500 215.956 249.715 95.3801 5.26197 -32.942 401.633 169.213 367.874 -418.551 PRESSAVG: 5500 -104.125 -54.1678 0.847882 -54.1678 -34.6508 26.6785 0.847882 26.6785 19.3472 GPRESSAVG: 5500 -102.023 -53.9175 0.640963 -53.0414 -36.3252 25.0302 1.81914 25.8363 19.6095 TIMING: 5500 CPU: 50.1737, 0.00856755/step Wall: 50.1737, 0.00856755/step, 0.224898 hours remaining, 3706.890625 MB of memory in use. ENERGY: 5500 1864.3554 10312.7328 6832.3261 86.8233 -67802.5440 -548.8633 0.0000 0.0000 22063.0478 -27192.1217 311.8322 -49255.1696 -27043.0651 310.3836 -82.4885 -78.5124 311833.0699 -39.8096 -39.5796 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 -41.4215 -384.236 65.9002 -384.236 141.177 -48.5597 65.9002 -48.5597 639.621 GPRESSURE: 6000 125.748 -265.953 -40.3339 -283.615 -56.7357 -45.2036 82.0708 26.9878 727.267 PRESSAVG: 6000 -147.112 -10.1252 -32.2623 -10.1252 -69.1135 -19.1194 -32.2623 -19.1194 -8.933 GPRESSAVG: 6000 -145.617 -10.2413 -30.1513 -10.3437 -71.1529 -20.6456 -32.8608 -16.7841 -6.93835 TIMING: 6000 CPU: 54.4721, 0.00859678/step Wall: 54.4721, 0.00859678/step, 0.224472 hours remaining, 3712.890625 MB of memory in use. ENERGY: 6000 1836.8481 10252.3562 6878.6042 88.2707 -67619.6597 -560.9276 0.0000 0.0000 21778.2309 -27346.2772 307.8067 -49124.5081 -27166.9501 310.2687 246.4586 265.4265 310608.2269 -75.0527 -74.5694 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 -172.578 -56.6051 165.117 -56.6051 -308.275 -10.485 165.117 -10.485 -76.5929 GPRESSURE: 6500 -123.566 -53.8797 10.7519 -49.6599 -237.395 -19.18 160.6 -28.8354 -116.87 PRESSAVG: 6500 -154.22 -42.3748 -41.6234 -42.3748 -125.037 40.498 -41.6234 40.498 -1.06535 GPRESSAVG: 6500 -154.241 -45.4464 -44.1095 -43.8775 -126.73 38.8696 -42.6957 42.1033 0.256594 TIMING: 6500 CPU: 58.7728, 0.00860156/step Wall: 58.7728, 0.00860156/step, 0.223402 hours remaining, 3712.890625 MB of memory in use. ENERGY: 6500 1847.7788 10117.4670 6904.9404 84.9813 -67738.3484 -544.6943 0.0000 0.0000 21655.5326 -27672.3426 306.0725 -49327.8752 -27592.5056 309.3745 -185.8153 -159.2770 312904.7853 -93.4407 -93.5715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 60.6244 LDB: ============== END OF LOAD BALANCING =============== 60.6246 LDB: =============== DONE WITH MIGRATION ================ 60.6255 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60.972 LDB: Largest compute 128 load 0.058110 is 19.6% of average load 0.296928 LDB: Average compute 0.010154 is 3.4% of average load 0.296928 LDB: TIME 60.9753 LOAD: AVG 0.296928 MAX 0.344702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.89 MB LDB: TIME 60.9767 LOAD: AVG 0.296928 MAX 0.344702 PROXIES: TOTAL 1141 MAXPE 16 MAXPATCH 19 RefineTorusLB MEM: 3712.89 MB LDB: TIME 60.9832 LOAD: AVG 0.296928 MAX 0.313273 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3712.89 MB LDB: ============== END OF LOAD BALANCING =============== 60.9852 LDB: =============== DONE WITH MIGRATION ================ 60.9877 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 -333.286 -249.472 -64.4225 -249.472 -498.381 -28.0713 -64.4225 -28.0713 424.761 GPRESSURE: 7000 -386.966 -6.20089 106.84 -218.928 -379.006 -101.372 -211.194 59.3082 373.422 PRESSAVG: 7000 -139.505 -23.7561 12.9847 -23.7561 -110.041 79.6231 12.9847 79.6231 12.3083 GPRESSAVG: 7000 -142.133 -23.6894 13.8429 -25.7314 -112.37 79.7529 10.8697 79.3757 12.2535 TIMING: 7000 CPU: 63.0816, 0.00861759/step Wall: 63.0816, 0.00861758/step, 0.222621 hours remaining, 3712.890625 MB of memory in use. ENERGY: 7000 1879.1929 10332.7072 6855.1594 76.8588 -67683.8174 -704.3656 0.0000 0.0000 21734.5191 -27509.7455 307.1889 -49244.2646 -27434.2215 308.7537 -135.6351 -130.8500 311453.1924 -79.0793 -80.7496 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 -769.099 221.388 59.996 221.388 -445.689 181.113 59.996 181.113 -497.897 GPRESSURE: 7500 -617.405 350.385 80.1042 224.211 -424.944 266.477 -157.352 83.8581 -550.422 PRESSAVG: 7500 -96.1801 -28.2711 44.2516 -28.2711 -48.4954 29.2486 44.2516 29.2486 11.9649 GPRESSAVG: 7500 -96.5788 -28.8983 42.8806 -26.6392 -47.2704 30.3034 44.5061 29.2169 12.2106 TIMING: 7500 CPU: 67.3972, 0.00863121/step Wall: 67.3972, 0.00863121/step, 0.221774 hours remaining, 3712.890625 MB of memory in use. ENERGY: 7500 1887.7018 10237.4582 6854.3684 81.6859 -67830.6855 -675.6660 0.0000 0.0000 21843.5413 -27601.5959 308.7298 -49445.1372 -27400.9896 308.5674 -570.8950 -530.9237 311273.8385 -44.2369 -43.8796 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 -376.986 -442.881 -49.0078 -442.881 -19.3492 233.856 -49.0078 233.856 420.998 GPRESSURE: 8000 -220.868 -299.984 103.417 -534.458 54.1437 321.105 -75.3341 168.077 310.471 PRESSAVG: 8000 -68.6908 21.8931 -19.8232 21.8931 -24.1365 -8.93912 -19.8232 -8.93912 11.0954 GPRESSAVG: 8000 -69.3227 23.9834 -19.746 22.0602 -23.3077 -9.37603 -19.8504 -9.23369 11.2946 TIMING: 8000 CPU: 71.7117, 0.00862892/step Wall: 71.7117, 0.00862892/step, 0.220517 hours remaining, 3712.890625 MB of memory in use. ENERGY: 8000 1873.6836 10298.6420 6901.1344 74.2217 -67796.4718 -533.6149 0.0000 0.0000 21822.5658 -27359.8392 308.4333 -49182.4050 -27159.8407 308.4426 8.2208 47.9159 311358.3422 -27.2440 -27.1119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 74.4273 LDB: ============== END OF LOAD BALANCING =============== 74.4274 LDB: =============== DONE WITH MIGRATION ================ 74.4284 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74.775 LDB: Largest compute 128 load 0.053888 is 18.1% of average load 0.298366 LDB: Average compute 0.010215 is 3.4% of average load 0.298366 LDB: TIME 74.7774 LOAD: AVG 0.298366 MAX 0.334702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.89 MB LDB: TIME 74.78 LOAD: AVG 0.298366 MAX 0.334702 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3712.89 MB LDB: TIME 74.7888 LOAD: AVG 0.298366 MAX 0.314772 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3712.89 MB LDB: ============== END OF LOAD BALANCING =============== 74.7913 LDB: =============== DONE WITH MIGRATION ================ 74.7933 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 -103.511 162.5 -244.601 162.5 -153.18 -0.194896 -244.601 -0.194896 372.788 GPRESSURE: 8500 90.4815 46.5848 -278.911 104.537 -89.6086 -141.724 -116.789 88.8662 238.55 PRESSAVG: 8500 -95.4395 7.75356 -16.5078 7.75356 -27.271 41.9491 -16.5078 41.9491 -7.87044 GPRESSAVG: 8500 -95.5752 8.46158 -17.5329 7.07244 -24.922 41.9972 -16.4081 43.5755 -7.95379 TIMING: 8500 CPU: 76.0008, 0.00857823/step Wall: 76.0008, 0.00857823/step, 0.21803 hours remaining, 3712.890625 MB of memory in use. ENERGY: 8500 1919.6619 10346.4096 6849.7576 90.2364 -67589.9323 -690.6489 0.0000 0.0000 21979.1812 -27095.3346 310.6469 -49074.5158 -26832.4144 309.9238 38.6992 79.8077 309663.4349 -43.5270 -42.8170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 496.503 -38.6227 -91.7136 -38.6227 -149.485 -57.8158 -91.7136 -57.8158 168.292 GPRESSURE: 9000 363.968 -99.7197 -162.588 -298.811 -9.46967 -173.678 -2.44255 -99.6968 178.619 PRESSAVG: 9000 -71.4656 28.3778 0.608163 28.3778 -90.385 17.9316 0.608163 17.9316 2.25637 GPRESSAVG: 9000 -72.1855 27.2304 1.42718 27.4289 -90.9638 19.2788 0.562158 15.3595 2.89542 TIMING: 9000 CPU: 80.2431, 0.00848449/step Wall: 80.2431, 0.00848449/step, 0.214469 hours remaining, 3712.890625 MB of memory in use. ENERGY: 9000 1859.2009 10413.9330 6860.6007 87.6275 -67897.5040 -552.5826 0.0000 0.0000 22207.9887 -27020.7358 313.8808 -49228.7244 -26767.1768 311.0514 171.7699 177.7056 311115.3621 -53.1981 -53.4180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 -184.869 -22.9915 -66.5712 -22.9915 -356.24 199.707 -66.5712 199.707 1056.85 GPRESSURE: 9500 -184.083 -106.249 132.034 43.2972 -359.822 77.4891 -280.806 83.7642 1049.94 PRESSAVG: 9500 -43.5179 -27.7703 -37.9267 -27.7703 -96.5601 42.2755 -37.9267 42.2755 19.1347 GPRESSAVG: 9500 -43.4929 -28.5459 -37.4452 -29.7917 -95.4556 41.7103 -37.51 42.0277 18.8218 TIMING: 9500 CPU: 84.4815, 0.00847685/step Wall: 84.4815, 0.00847685/step, 0.213099 hours remaining, 3718.890625 MB of memory in use. ENERGY: 9500 1844.4602 10385.2446 6811.2389 97.6760 -67946.3239 -502.5804 0.0000 0.0000 21788.2785 -27522.0060 307.9487 -49310.2845 -27450.6208 311.0993 171.9141 168.6791 310094.5708 -40.3144 -40.0422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 88.0357 LDB: ============== END OF LOAD BALANCING =============== 88.0359 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88.0378 LDB: ============= START OF LOAD BALANCING ============== 88.3781 LDB: Largest compute 128 load 0.061478 is 20.6% of average load 0.298407 LDB: Average compute 0.010249 is 3.4% of average load 0.298407 LDB: TIME 88.3805 LOAD: AVG 0.298407 MAX 0.325983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.89 MB LDB: TIME 88.3829 LOAD: AVG 0.298407 MAX 0.325983 PROXIES: TOTAL 1135 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3718.89 MB LDB: TIME 88.3885 LOAD: AVG 0.298407 MAX 0.314826 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3718.89 MB LDB: ============== END OF LOAD BALANCING =============== 88.3909 LDB: =============== DONE WITH MIGRATION ================ 88.393 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 541.499 431.818 -498.716 431.818 89.119 48.0395 -498.716 48.0395 -156.477 GPRESSURE: 10000 494.149 300.232 -374.241 284.847 188.915 130.65 -465.698 179.86 -124.498 PRESSAVG: 10000 -82.7208 5.97036 7.32609 5.97036 -112.004 30.7539 7.32609 30.7539 17.9263 GPRESSAVG: 10000 -84.3173 5.27596 6.43085 7.64545 -111.621 31.6295 7.28701 31.1291 17.0079 TIMING: 10000 CPU: 88.7678, 0.00857269/step Wall: 88.7678, 0.00857269/step, 0.214317 hours remaining, 3718.890625 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 1841.9056 10420.0381 6923.0844 86.8516 -67709.1924 -699.7692 0.0000 0.0000 21959.5844 -27177.4974 310.3699 -49137.0818 -26867.0708 308.6210 158.0471 186.1888 310702.4455 -58.9330 -59.6435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -508.035 -127.947 162.573 -127.947 -344.03 249.365 162.573 249.365 -116.556 GPRESSURE: 10500 -379.58 -48.6254 230.676 -258.556 -317.611 249.247 26.2916 271.753 -164.47 PRESSAVG: 10500 14.0437 -14.3978 -11.4354 -14.3978 -80.469 53.7381 -11.4354 53.7381 -10.0995 GPRESSAVG: 10500 14.8649 -14.9746 -10.3294 -16.2894 -79.5977 54.7769 -11.4427 51.7815 -9.93789 TIMING: 10500 CPU: 93.0537, 0.00857169/step Wall: 93.0537, 0.00857169/step, 0.213102 hours remaining, 3718.890625 MB of memory in use. ENERGY: 10500 1877.6636 10308.5455 6880.5687 72.5727 -67663.5943 -699.2537 0.0000 0.0000 22126.0862 -27097.4113 312.7232 -49223.4975 -26921.1757 311.8981 -322.8736 -287.2204 312441.6335 -25.5083 -24.8902 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 -79.4239 -133.751 -251.78 -133.751 -359.27 321.466 -251.78 321.466 -496.118 GPRESSURE: 11000 -43.558 -62.0673 -168.076 -55.1074 -323.443 211.809 -258.114 212.493 -428.001 PRESSAVG: 11000 -30.8318 -84.4579 -31.746 -84.4579 -26.9308 -11.0932 -31.746 -11.0932 8.47226 GPRESSAVG: 11000 -30.3565 -85.3097 -32.1723 -83.935 -25.1539 -11.1709 -32.4809 -9.68855 9.60126 TIMING: 11000 CPU: 97.3816, 0.00865592/step Wall: 97.3816, 0.00865592/step, 0.213994 hours remaining, 3730.890625 MB of memory in use. ENERGY: 11000 1867.5612 10290.2106 6877.6241 75.6671 -67861.4692 -523.6170 0.0000 0.0000 21997.2409 -27276.7823 310.9021 -49274.0231 -27015.5413 309.9625 -311.6040 -265.0009 312104.1530 -16.4301 -15.3031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 101.76 LDB: ============== END OF LOAD BALANCING =============== 101.761 LDB: =============== DONE WITH MIGRATION ================ 101.762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102.109 LDB: Largest compute 128 load 0.064366 is 21.6% of average load 0.298434 LDB: Average compute 0.010211 is 3.4% of average load 0.298434 LDB: TIME 102.112 LOAD: AVG 0.298434 MAX 0.335365 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.89 MB LDB: TIME 102.113 LOAD: AVG 0.298434 MAX 0.335365 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3730.89 MB LDB: TIME 102.118 LOAD: AVG 0.298434 MAX 0.314805 PROXIES: TOTAL 1129 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3730.89 MB LDB: ============== END OF LOAD BALANCING =============== 102.12 LDB: =============== DONE WITH MIGRATION ================ 102.123 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 -363.705 143.853 90.8172 143.853 770.737 -25.6901 90.8172 -25.6901 -201.195 GPRESSURE: 11500 -206.91 251.674 -74.0798 156.691 651.186 73.7725 -133.328 95.7739 -228.217 PRESSAVG: 11500 -53.8413 -58.5376 -45.0316 -58.5376 58.0288 8.11059 -45.0316 8.11059 -4.52909 GPRESSAVG: 11500 -53.359 -56.282 -45.5119 -57.052 58.2979 7.01574 -44.7669 9.21714 -3.81706 TIMING: 11500 CPU: 101.635, 0.00850679/step Wall: 101.635, 0.00850679/step, 0.209125 hours remaining, 3730.890625 MB of memory in use. ENERGY: 11500 1844.1253 10410.1706 6915.0308 90.9148 -67764.6869 -624.9482 0.0000 0.0000 21661.3580 -27468.0357 306.1549 -49129.3937 -27328.4114 310.0025 68.6121 72.0196 311504.3992 -0.1139 0.3739 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 413.144 -54.608 83.3153 -54.608 -725.96 -166.831 83.3153 -166.831 -493.987 GPRESSURE: 12000 352.678 -152.428 54.1382 14.9594 -638.383 -118.879 -151.931 -112.714 -533.177 PRESSAVG: 12000 -162.712 -37.0734 4.1103 -37.0734 18.2898 -8.73065 4.1103 -8.73065 -10.6142 GPRESSAVG: 12000 -162.965 -38.3055 1.56067 -33.8621 17.6957 -9.24092 4.91251 -7.93702 -9.15494 TIMING: 12000 CPU: 106.025, 0.00878064/step Wall: 106.025, 0.00878064/step, 0.214638 hours remaining, 3730.890625 MB of memory in use. ENERGY: 12000 1862.2959 10294.2599 6897.3286 83.3012 -68027.2380 -585.0679 0.0000 0.0000 22019.8629 -27455.2574 311.2219 -49475.1203 -27285.9843 309.3101 -268.9345 -272.9606 311627.4802 -51.6788 -51.4747 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 -613.413 -98.3263 -159.374 -98.3263 207.933 314.959 -159.374 314.959 212.169 GPRESSURE: 12500 -525.422 -233.705 -177.105 -113.414 114.301 178.111 206.511 271.191 213.55 PRESSAVG: 12500 -93.4874 -76.4943 23.9125 -76.4943 -36.0933 60.1509 23.9125 60.1509 6.3844 GPRESSAVG: 12500 -93.9684 -71.9085 22.7693 -73.4064 -35.2978 60.0609 23.9779 58.8279 5.77981 TIMING: 12500 CPU: 110.351, 0.00865101/step Wall: 110.351, 0.00865101/step, 0.210268 hours remaining, 3730.890625 MB of memory in use. ENERGY: 12500 1840.4506 10450.4161 6922.1800 83.5487 -67816.1089 -586.2841 0.0000 0.0000 21935.7084 -27170.0892 310.0325 -49105.7976 -27048.2997 310.4370 -64.4369 -65.8569 311250.8164 -41.0654 -41.1621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 115.624 LDB: ============== END OF LOAD BALANCING =============== 115.625 LDB: =============== DONE WITH MIGRATION ================ 115.625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 115.97 LDB: Largest compute 128 load 0.070153 is 23.6% of average load 0.297560 LDB: Average compute 0.010220 is 3.4% of average load 0.297560 LDB: TIME 115.972 LOAD: AVG 0.29756 MAX 0.338357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.89 MB LDB: TIME 115.975 LOAD: AVG 0.29756 MAX 0.338357 PROXIES: TOTAL 1129 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3730.89 MB LDB: TIME 115.982 LOAD: AVG 0.29756 MAX 0.313919 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3730.89 MB LDB: ============== END OF LOAD BALANCING =============== 115.984 LDB: =============== DONE WITH MIGRATION ================ 115.987 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 -62.1597 -192.945 151.168 -192.945 166.878 308.327 151.168 308.327 -669.489 GPRESSURE: 13000 -32.8043 -68.321 179.738 -301.106 203.943 101.605 189.803 220.523 -661.283 PRESSAVG: 13000 -153.233 20.7275 16.5093 20.7275 -115.918 24.3393 16.5093 24.3393 9.33687 GPRESSAVG: 13000 -152.356 19.0034 16.4236 23.1491 -115.059 25.063 15.9163 23.8295 8.88646 TIMING: 13000 CPU: 114.686, 0.00867077/step Wall: 114.686, 0.00867077/step, 0.209544 hours remaining, 3730.890625 MB of memory in use. ENERGY: 13000 1920.5569 10323.3731 6948.0136 80.1079 -67833.1168 -552.3365 0.0000 0.0000 21753.3338 -27360.0680 307.4548 -49113.4018 -27260.3704 311.0664 -188.2569 -163.3815 312542.5436 -86.6048 -86.1762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 142.84 -476.129 360.923 -476.129 -92.2473 -118.134 360.923 -118.134 89.8324 GPRESSURE: 13500 230.647 -514.955 384.387 -235.243 -138.229 -255.56 410.905 -366.727 133.12 PRESSAVG: 13500 -176.243 10.0864 30.312 10.0864 -119.182 20.278 30.312 20.278 15.0321 GPRESSAVG: 13500 -172.959 8.12093 29.6512 10.0311 -118.572 22.8844 30.1733 18.6192 15.7035 TIMING: 13500 CPU: 118.923, 0.008473/step Wall: 118.923, 0.008473/step, 0.203587 hours remaining, 3730.890625 MB of memory in use. ENERGY: 13500 1876.1467 10285.7175 6887.6745 81.1287 -67779.0368 -655.8922 0.0000 0.0000 22140.3345 -27163.9270 312.9246 -49304.2615 -26840.5049 309.1798 46.8085 75.1795 312352.6051 -93.4645 -91.9425 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 3.36859 -112.555 291.378 -112.555 374.59 203.019 291.378 203.019 383.816 GPRESSURE: 14000 35.3706 -54.1633 274.268 -34.0023 417.629 145.794 181.13 362.709 366.301 PRESSAVG: 14000 -152.316 23.9965 -2.68494 23.9965 -221.557 80.6589 -2.68494 80.6589 3.58447 GPRESSAVG: 14000 -150.079 25.6585 -4.01818 22.9266 -223.726 80.1493 -5.26617 81.2977 3.35147 TIMING: 14000 CPU: 123.172, 0.00849829/step Wall: 123.172, 0.00849829/step, 0.203015 hours remaining, 3736.890625 MB of memory in use. ENERGY: 14000 1825.0986 10401.0539 6900.2798 91.1448 -67479.0943 -649.2898 0.0000 0.0000 21946.7361 -26964.0710 310.1883 -48910.8071 -26788.9737 310.9799 253.9246 273.1003 312204.5263 -123.4293 -123.4845 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 38.3395 12.2548 9.30986 12.2548 402.372 112.457 9.30986 112.457 -138.877 GPRESSURE: 14500 288.159 -32.8082 139.065 -112.113 281.627 170.924 30.8025 -71.7597 -129.276 PRESSAVG: 14500 -132.095 11.0489 -7.67853 11.0489 -107.672 26.8483 -7.67853 26.8483 -2.18036 GPRESSAVG: 14500 -130.884 9.01074 -7.8152 11.679 -108.985 28.5552 -8.9869 25.9585 -4.40632 TIMING: 14500 CPU: 127.429, 0.0085142/step Wall: 127.429, 0.0085142/step, 0.202212 hours remaining, 3736.890625 MB of memory in use. ENERGY: 14500 1836.4058 10292.7429 6935.0346 93.4082 -67794.9304 -529.5868 0.0000 0.0000 22285.9168 -26881.0089 314.9822 -49166.9257 -26495.1610 310.1190 100.6112 146.8364 310880.5467 -80.6490 -81.4251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 129.278 LDB: ============== END OF LOAD BALANCING =============== 129.278 LDB: =============== DONE WITH MIGRATION ================ 129.279 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 129.622 LDB: Largest compute 128 load 0.063570 is 21.2% of average load 0.299552 LDB: Average compute 0.010240 is 3.4% of average load 0.299552 LDB: TIME 129.624 LOAD: AVG 0.299552 MAX 0.327416 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.89 MB LDB: TIME 129.627 LOAD: AVG 0.299552 MAX 0.327416 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3736.89 MB LDB: TIME 129.634 LOAD: AVG 0.299552 MAX 0.315903 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3736.89 MB LDB: ============== END OF LOAD BALANCING =============== 129.636 LDB: =============== DONE WITH MIGRATION ================ 129.639 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 -513.542 69.0155 157.701 69.0155 -185.479 -455.02 157.701 -455.02 -264.11 GPRESSURE: 15000 -473.085 112.375 195.145 -18.6559 -317.229 -495.374 320.935 -383.608 -132.697 PRESSAVG: 15000 -14.9418 5.45287 21.9164 5.45287 -21.9782 35.9891 21.9164 35.9891 -3.14499 GPRESSAVG: 15000 -16.2065 6.36745 22.5068 8.05584 -24.7258 35.8813 23.7765 37.2098 -2.66646 TIMING: 15000 CPU: 131.698, 0.00853784/step Wall: 131.698, 0.00853784/step, 0.201588 hours remaining, 3736.890625 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 1861.4605 10412.2104 6862.4174 90.2394 -67594.4283 -810.8669 0.0000 0.0000 22032.4837 -27146.4838 311.4002 -49178.9674 -26953.2934 312.1773 -321.0436 -307.6703 311341.1582 -13.3550 -14.5329 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 133.424 29.3158 52.2924 29.3158 298.33 305.228 52.2924 305.228 -345.02 GPRESSURE: 15500 93.6301 -107.729 197.511 109.384 251.432 336.555 78.9824 443.256 -193.02 PRESSAVG: 15500 -130.757 -21.4399 -21.7111 -21.4399 -0.720399 48.1474 -21.7111 48.1474 4.40995 GPRESSAVG: 15500 -131.725 -23.5169 -21.6576 -20.76 -1.19705 48.6134 -23.8244 47.0955 3.4912 TIMING: 15500 CPU: 136.014, 0.00863282/step Wall: 136.014, 0.00863282/step, 0.202631 hours remaining, 3736.890625 MB of memory in use. ENERGY: 15500 1880.8762 10422.3372 6863.9704 83.0659 -68101.3775 -530.6488 0.0000 0.0000 22014.1980 -27367.5786 311.1418 -49381.7766 -27222.9078 310.5127 28.9115 50.6808 309620.3957 -42.3559 -43.1435 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 909.14 -101.042 -477.096 -101.042 215.31 -130.844 -477.096 -130.844 819.535 GPRESSURE: 16000 860.92 -170.526 -667.673 -54.6442 167.79 -176.141 -460.627 178.146 806.841 PRESSAVG: 16000 14.5578 -11.153 -17.9651 -11.153 107.635 40.5078 -17.9651 40.5078 10.3094 GPRESSAVG: 16000 12.5443 -10.7277 -19.2635 -10.9282 106.577 41.1576 -20.521 42.0043 10.4825 TIMING: 16000 CPU: 140.316, 0.00860407/step Wall: 140.316, 0.00860407/step, 0.200762 hours remaining, 3742.890625 MB of memory in use. ENERGY: 16000 1892.2733 10531.9157 6839.2262 93.1919 -68063.1675 -500.0363 0.0000 0.0000 22017.0702 -27189.5264 311.1824 -49206.5967 -27034.0048 311.2025 647.9948 611.8504 310025.3431 44.1675 43.2013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 143.018 LDB: ============== END OF LOAD BALANCING =============== 143.018 LDB: =============== DONE WITH MIGRATION ================ 143.019 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 143.361 LDB: Largest compute 128 load 0.061353 is 20.5% of average load 0.299919 LDB: Average compute 0.010274 is 3.4% of average load 0.299919 LDB: TIME 143.364 LOAD: AVG 0.299919 MAX 0.326054 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.89 MB LDB: TIME 143.366 LOAD: AVG 0.299919 MAX 0.326054 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3742.89 MB LDB: TIME 143.37 LOAD: AVG 0.299919 MAX 0.316404 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3742.89 MB LDB: ============== END OF LOAD BALANCING =============== 143.373 LDB: =============== DONE WITH MIGRATION ================ 143.375 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 -512.642 -216.968 260.985 -216.968 -374.346 101.634 260.985 101.634 -544.34 GPRESSURE: 16500 -384.652 -105.193 513.764 -75.3204 -400.75 104.307 218.324 -187.485 -586.644 PRESSAVG: 16500 35.1857 28.1757 -90.2663 28.1757 105.983 38.6157 -90.2663 38.6157 -10.5639 GPRESSAVG: 16500 32.9217 27.255 -91.5423 27.6342 105.117 41.0029 -91.904 39.2247 -10.4424 TIMING: 16500 CPU: 144.632, 0.00863149/step Wall: 144.632, 0.00863149/step, 0.200203 hours remaining, 3742.890625 MB of memory in use. ENERGY: 16500 1835.4704 10529.1958 6884.7107 81.5801 -68003.4820 -694.1738 0.0000 0.0000 21999.9753 -27366.7235 310.9408 -49366.6988 -27221.3134 310.7514 -477.1089 -457.3484 310116.6341 43.5351 42.5320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -13.2827 419.922 -304.371 419.922 -319.405 160.116 -304.371 160.116 65.2389 GPRESSURE: 17000 -52.8411 283.332 -343.839 131.224 -256.957 121.016 -107.422 62.7975 94.5987 PRESSAVG: 17000 -116.017 27.4807 -33.7118 27.4807 -6.53906 29.4706 -33.7118 29.4706 10.9565 GPRESSAVG: 17000 -115.12 28.2879 -34.5171 28.1142 -5.47524 27.608 -30.9961 28.1597 10.1966 TIMING: 17000 CPU: 148.929, 0.00859407/step Wall: 148.929, 0.00859407/step, 0.198141 hours remaining, 3742.890625 MB of memory in use. ENERGY: 17000 1890.5205 10401.9235 6891.7671 80.2614 -67920.9156 -668.5405 0.0000 0.0000 21926.7489 -27398.2348 309.9058 -49324.9836 -27249.1405 310.6606 -89.1496 -71.7330 309673.5690 -37.1998 -36.7996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 118.207 -196.185 -337.251 -196.185 282.557 -246.704 -337.251 -246.704 -68.4272 GPRESSURE: 17500 -15.8809 -483.774 -189.341 -214.443 390.573 -250.267 -237.052 -100.52 3.99302 PRESSAVG: 17500 -114.37 -21.1279 -38.5451 -21.1279 -232.156 -46.2254 -38.5451 -46.2254 10.4134 GPRESSAVG: 17500 -113.257 -21.8249 -36.5267 -22.0606 -230.727 -47.266 -40.4356 -48.1776 9.63238 TIMING: 17500 CPU: 153.233, 0.00860729/step Wall: 153.233, 0.00860728/step, 0.19725 hours remaining, 3742.890625 MB of memory in use. ENERGY: 17500 1888.5880 10305.8251 6873.6209 90.1228 -67804.9010 -626.6289 0.0000 0.0000 21778.1709 -27495.2021 307.8059 -49273.3730 -27324.1820 310.4226 110.7791 126.2283 310068.0542 -112.0375 -111.4506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 156.786 LDB: ============== END OF LOAD BALANCING =============== 156.786 LDB: =============== DONE WITH MIGRATION ================ 156.787 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 157.127 LDB: Largest compute 128 load 0.063333 is 21.1% of average load 0.299903 LDB: Average compute 0.010270 is 3.4% of average load 0.299903 LDB: TIME 157.13 LOAD: AVG 0.299903 MAX 0.328578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.89 MB LDB: TIME 157.132 LOAD: AVG 0.299903 MAX 0.328578 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3742.89 MB LDB: TIME 157.137 LOAD: AVG 0.299903 MAX 0.316304 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3742.89 MB LDB: ============== END OF LOAD BALANCING =============== 157.14 LDB: =============== DONE WITH MIGRATION ================ 157.142 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 -203.353 114.988 -419.63 114.988 272.843 -117.164 -419.63 -117.164 572.071 GPRESSURE: 18000 -102.765 30.0591 -422.841 -1.11686 280.406 -253.781 -153.837 -130.954 542.083 PRESSAVG: 18000 -45.0644 -8.8625 -0.414818 -8.8625 5.84326 17.1936 -0.414818 17.1936 1.17328 GPRESSAVG: 18000 -44.4878 -7.01921 0.233699 -8.40623 4.46036 17.753 1.27321 18.0301 1.42214 TIMING: 18000 CPU: 157.651, 0.0088371/step Wall: 157.651, 0.0088371/step, 0.20129 hours remaining, 3742.890625 MB of memory in use. ENERGY: 18000 1874.6897 10392.1388 6965.3533 91.5589 -67970.3879 -677.3179 0.0000 0.0000 21971.3099 -27352.6552 310.5356 -49323.9652 -27153.0153 309.7786 213.8536 239.9081 308837.3053 -12.6826 -12.8684 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 -141.039 214.659 -20.0853 214.659 -21.2286 29.0182 -20.0853 29.0182 -295.267 GPRESSURE: 18500 -122.747 46.5869 81.7333 226.242 147.398 42.2023 -65.3716 -92.4945 -310.424 PRESSAVG: 18500 29.5111 -18.7915 6.62102 -18.7915 56.618 10.7997 6.62102 10.7997 7.35202 GPRESSAVG: 18500 28.8552 -18.9456 7.26393 -18.2222 56.4594 9.26059 7.19326 12.6271 8.41761 TIMING: 18500 CPU: 161.932, 0.00856142/step Wall: 161.932, 0.00856142/step, 0.193821 hours remaining, 3748.890625 MB of memory in use. ENERGY: 18500 1858.5461 10247.7290 6851.8102 93.0695 -67594.8538 -796.6984 0.0000 0.0000 21982.5158 -27357.8816 310.6940 -49340.3975 -27222.2154 310.9196 -152.5114 -95.2573 309532.2058 31.1604 31.2441 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 -266.267 291.951 -45.2338 291.951 -311.899 269.043 -45.2338 269.043 504.994 GPRESSURE: 19000 -250.036 135.185 -120.233 305.226 -207.075 183.975 -175.212 318.005 398.826 PRESSAVG: 19000 -65.7349 -36.5822 17.8375 -36.5822 0.478615 -6.8388 17.8375 -6.8388 16.8459 GPRESSAVG: 19000 -67.1541 -38.2874 19.6403 -36.8272 1.52895 -7.57681 16.3663 -5.02827 17.1653 TIMING: 19000 CPU: 166.239, 0.00861443/step Wall: 166.239, 0.00861442/step, 0.193825 hours remaining, 3754.890625 MB of memory in use. ENERGY: 19000 1861.8710 10281.8561 6897.7997 83.1538 -67736.8361 -758.3259 0.0000 0.0000 21906.8997 -27463.5818 309.6253 -49370.4814 -27358.1059 310.8526 -24.3906 -19.4284 309134.3713 -16.1368 -16.1533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 170.661 LDB: ============== END OF LOAD BALANCING =============== 170.661 LDB: =============== DONE WITH MIGRATION ================ 170.662 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 171.006 LDB: Largest compute 128 load 0.065890 is 21.9% of average load 0.301492 LDB: Average compute 0.010321 is 3.4% of average load 0.301492 LDB: TIME 171.009 LOAD: AVG 0.301492 MAX 0.328702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.89 MB LDB: TIME 171.012 LOAD: AVG 0.301492 MAX 0.328702 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.89 MB LDB: TIME 171.016 LOAD: AVG 0.301492 MAX 0.318086 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.89 MB LDB: ============== END OF LOAD BALANCING =============== 171.018 LDB: =============== DONE WITH MIGRATION ================ 171.02 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 -900.802 -249.284 -473.09 -249.284 357.871 -88.4792 -473.09 -88.4792 -665.852 GPRESSURE: 19500 -530.172 -205.572 -514.524 -218.327 126.416 -177.505 -394.671 -165.202 -758.111 PRESSAVG: 19500 -50.8754 -13.2861 28.7326 -13.2861 67.9468 10.2636 28.7326 10.2636 -8.6768 GPRESSAVG: 19500 -50.8504 -12.2879 29.4502 -12.0349 66.7737 9.46438 29.3022 11.9614 -7.10839 TIMING: 19500 CPU: 170.562, 0.00864456/step Wall: 170.562, 0.00864456/step, 0.193302 hours remaining, 3754.890625 MB of memory in use. ENERGY: 19500 1857.9485 10301.0260 6831.8538 111.7485 -67849.8262 -727.8994 0.0000 0.0000 21843.4939 -27631.6549 308.7291 -49475.1487 -27461.5271 309.4222 -402.9273 -387.2893 310013.6603 2.7982 2.9383 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 240.462 -108.841 -93.486 -108.841 270.078 166.397 -93.486 166.397 549.45 GPRESSURE: 20000 293.268 32.2402 -113.597 -197.935 265.955 104.589 37.9879 217.768 576.574 PRESSAVG: 20000 -8.54664 -100.016 -20.1706 -100.016 -27.6463 -5.2835 -20.1706 -5.2835 2.21412 GPRESSAVG: 20000 -8.34432 -100.852 -20.4568 -101.11 -26.4915 -4.46404 -18.7347 -5.74431 2.07136 TIMING: 20000 CPU: 174.849, 0.00857525/step Wall: 174.849, 0.00857525/step, 0.190561 hours remaining, 3754.890625 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 1827.6578 10331.8318 6841.6631 80.6609 -68120.7933 -642.0792 0.0000 0.0000 22039.7450 -27641.3139 311.5029 -49681.0590 -27487.0294 309.4349 353.3299 378.5989 307456.0149 -11.3263 -10.9215 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 -247.261 -235.486 35.9166 -235.486 848.709 -489 35.9166 -489 187.905 GPRESSURE: 20500 -112.396 -237.101 -1.76753 -129.777 778.228 -570.844 51.699 -68.5415 157.61 PRESSAVG: 20500 14.4044 -110.077 83.9915 -110.077 78.839 13.3508 83.9915 13.3508 8.26544 GPRESSAVG: 20500 15.629 -111.676 83.0021 -108.655 78.8766 14.855 85.1122 12.6222 6.47819 TIMING: 20500 CPU: 179.208, 0.00871768/step Wall: 179.208, 0.00871768/step, 0.192516 hours remaining, 3754.890625 MB of memory in use. ENERGY: 20500 1854.7146 10416.5409 6847.2702 91.7495 -68018.6299 -610.2044 0.0000 0.0000 22080.9419 -27337.6172 312.0851 -49418.5591 -27078.4204 309.5699 263.1178 274.4804 308616.2158 33.8363 33.6613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 184.507 LDB: ============== END OF LOAD BALANCING =============== 184.508 LDB: =============== DONE WITH MIGRATION ================ 184.509 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 184.857 LDB: Largest compute 128 load 0.061982 is 20.6% of average load 0.300715 LDB: Average compute 0.010315 is 3.4% of average load 0.300715 LDB: TIME 184.86 LOAD: AVG 0.300715 MAX 0.343895 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.89 MB LDB: TIME 184.862 LOAD: AVG 0.300715 MAX 0.343895 PROXIES: TOTAL 1128 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.89 MB LDB: TIME 184.867 LOAD: AVG 0.300715 MAX 0.317237 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3754.89 MB LDB: ============== END OF LOAD BALANCING =============== 184.869 LDB: =============== DONE WITH MIGRATION ================ 184.872 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 253.498 -5.58612 416.894 -5.58612 -113.502 -85.4274 416.894 -85.4274 -471.721 GPRESSURE: 21000 244.224 -86.3691 247.877 -266.771 -80.5529 -166.631 300.66 -50.3638 -324.645 PRESSAVG: 21000 85.764 -114.352 -23.632 -114.352 101.537 63.2078 -23.632 63.2078 -5.39083 GPRESSAVG: 21000 86.3852 -115.513 -24.1834 -113.304 103.072 63.1075 -21.5565 63.8716 -5.79872 TIMING: 21000 CPU: 183.556, 0.00869676/step Wall: 183.556, 0.00869676/step, 0.190846 hours remaining, 3754.890625 MB of memory in use. ENERGY: 21000 1898.4369 10219.5613 6813.0039 69.1641 -67584.5767 -821.5594 0.0000 0.0000 21905.8598 -27500.1100 309.6106 -49405.9698 -27238.9234 309.8759 -110.5751 -53.6580 307917.3421 60.6367 61.2194 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 -304.83 149.59 87.0014 149.59 157.491 -420.61 87.0014 -420.61 14.1333 GPRESSURE: 21500 -192.33 252.177 117.376 -2.148 24.4266 -579.341 319.702 -369.116 43.6355 PRESSAVG: 21500 40.5689 -110.517 -3.26836 -110.517 -20.9356 26.2807 -3.26836 26.2807 -1.1686 GPRESSAVG: 21500 41.3771 -110.642 -1.262 -109.094 -22.1768 27.4244 0.202662 23.2799 -0.01951 TIMING: 21500 CPU: 187.853, 0.00859373/step Wall: 187.853, 0.00859373/step, 0.187391 hours remaining, 3754.890625 MB of memory in use. ENERGY: 21500 1845.9806 10492.8875 6906.0184 86.0982 -67524.9372 -862.3466 0.0000 0.0000 21709.3095 -27346.9896 306.8326 -49056.2990 -27254.3710 309.7883 -44.4019 -41.4226 309451.9708 6.1549 6.3936 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 -453.3 183.689 560.538 183.689 -96.1377 -139.585 560.538 -139.585 -680.013 GPRESSURE: 22000 -463.722 278.966 664.291 52.6661 0.614247 -66.6827 535.443 -167.436 -690.332 PRESSAVG: 22000 -67.2893 -70.0251 37.0998 -70.0251 -8.33846 -51.319 37.0998 -51.319 7.598 GPRESSAVG: 22000 -68.9681 -69.1633 34.9198 -71.3914 -7.17939 -53.0827 38.1535 -51.9363 5.69885 TIMING: 22000 CPU: 192.281, 0.00885519/step Wall: 192.281, 0.00885519/step, 0.191862 hours remaining, 3754.890625 MB of memory in use. ENERGY: 22000 1899.1697 10319.9576 6933.6061 89.2870 -67592.5586 -861.4270 0.0000 0.0000 21826.6370 -27385.3282 308.4909 -49211.9652 -27173.7781 309.6477 -409.8170 -384.4802 310522.5955 -22.6766 -23.4829 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 -483.669 -10.5924 81.6058 -10.5924 -495.232 -361.746 81.6058 -361.746 -541.955 GPRESSURE: 22500 -535.243 89.2319 49.7154 -9.98489 -482.214 -243.931 115.849 -287.587 -405.217 PRESSAVG: 22500 -95.8358 -54.3447 38.5188 -54.3447 22.4679 -65.1303 38.5188 -65.1303 5.93515 GPRESSAVG: 22500 -96.2398 -52.407 37.4325 -53.595 22.2299 -63.8537 40.1561 -65.1832 5.92405 TIMING: 22500 CPU: 196.62, 0.00867924/step Wall: 196.62, 0.00867924/step, 0.186845 hours remaining, 3760.890625 MB of memory in use. ENERGY: 22500 1884.6781 10304.2188 6874.5331 87.6143 -67601.5806 -734.6393 0.0000 0.0000 21778.9074 -27406.2682 307.8163 -49185.1756 -27322.3071 310.5819 -506.9520 -474.2247 310913.3377 -22.4776 -22.6953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 198.475 LDB: ============== END OF LOAD BALANCING =============== 198.475 LDB: =============== DONE WITH MIGRATION ================ 198.476 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 198.824 LDB: Largest compute 128 load 0.062327 is 20.8% of average load 0.300257 LDB: Average compute 0.010258 is 3.4% of average load 0.300257 LDB: TIME 198.827 LOAD: AVG 0.300257 MAX 0.335566 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 198.829 LOAD: AVG 0.300257 MAX 0.335566 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 198.834 LOAD: AVG 0.300257 MAX 0.316772 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 198.836 LDB: =============== DONE WITH MIGRATION ================ 198.839 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 -1.76197 125.312 258.889 125.312 12.4294 92.2705 258.889 92.2705 -133.463 GPRESSURE: 23000 139.099 -119.97 88.9276 69.0873 -21.378 -25.2608 254.946 -66.3265 -211.043 PRESSAVG: 23000 -45.8541 -46.1768 -18.3662 -46.1768 -54.7246 1.30863 -18.3662 1.30863 4.08165 GPRESSAVG: 23000 -44.4043 -45.4589 -18.0263 -47.5801 -57.411 -0.707736 -20.0663 0.422165 4.70612 TIMING: 23000 CPU: 201.026, 0.00881084/step Wall: 201.026, 0.00881084/step, 0.188454 hours remaining, 3760.890625 MB of memory in use. ENERGY: 23000 1815.0537 10420.6934 6868.4430 94.8418 -67433.8757 -880.0410 0.0000 0.0000 22134.0380 -26980.8470 312.8356 -49114.8849 -26764.0951 309.2947 -40.9317 -31.1074 310979.8701 -32.1657 -32.3697 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 -149.856 188.066 -10.2813 188.066 -192.814 -55.8798 -10.2813 -55.8798 -517.24 GPRESSURE: 23500 -80.1042 -11.7654 -82.2165 113.956 -270.368 -81.7332 104.835 96.3469 -479.351 PRESSAVG: 23500 20.3551 -57.8763 20.7577 -57.8763 -20.4576 -2.98088 20.7577 -2.98088 -7.74853 GPRESSAVG: 23500 20.4467 -59.0157 19.367 -56.7918 -19.1497 -3.35305 21.8257 -0.455993 -9.35691 TIMING: 23500 CPU: 205.419, 0.00878587/step Wall: 205.419, 0.00878587/step, 0.1867 hours remaining, 3760.890625 MB of memory in use. ENERGY: 23500 1893.1338 10475.0406 6892.4251 83.6278 -67547.5918 -763.5061 0.0000 0.0000 22016.8281 -26950.0425 311.1790 -48966.8706 -26691.2143 311.8462 -286.6366 -276.6076 310964.7167 -2.6170 -2.6866 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 -93.0634 -334.428 -370.785 -334.428 -94.0518 -420.674 -370.785 -420.674 27.3085 GPRESSURE: 24000 -97.163 -255.404 -285.728 -157.495 -149.996 -406.399 -309.579 -367.722 118.669 PRESSAVG: 24000 109.27 -79.8252 -2.30157 -79.8252 -19.839 -3.29094 -2.30157 -3.29094 5.4873 GPRESSAVG: 24000 108.613 -77.4765 -1.62708 -81.0802 -18.3872 -1.34055 -1.26948 -3.85093 3.52325 TIMING: 24000 CPU: 209.669, 0.00850045/step Wall: 209.669, 0.00850045/step, 0.179454 hours remaining, 3760.890625 MB of memory in use. ENERGY: 24000 1872.7045 10354.1782 6844.6638 82.0630 -67818.8152 -636.1656 0.0000 0.0000 21782.0226 -27519.3488 307.8603 -49301.3714 -27403.2907 311.5831 -53.2689 -42.8302 310420.1897 31.6394 31.2498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 212.37 LDB: ============== END OF LOAD BALANCING =============== 212.37 LDB: =============== DONE WITH MIGRATION ================ 212.371 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 212.71 LDB: Largest compute 128 load 0.065289 is 21.8% of average load 0.298872 LDB: Average compute 0.010233 is 3.4% of average load 0.298872 LDB: TIME 212.713 LOAD: AVG 0.298872 MAX 0.32937 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 212.715 LOAD: AVG 0.298872 MAX 0.32937 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3760.89 MB LDB: TIME 212.72 LOAD: AVG 0.298872 MAX 0.315224 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 212.723 LDB: =============== DONE WITH MIGRATION ================ 212.725 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 -59.5933 -240.377 -184.793 -240.377 -892.085 103.11 -184.793 103.11 6.66798 GPRESSURE: 24500 39.8837 -450.034 -203.972 -300.794 -876.98 6.07102 -186.59 75.2404 -50.629 PRESSAVG: 24500 -4.48007 -59.9728 -12.8328 -59.9728 -41.2785 -54.6531 -12.8328 -54.6531 8.63932 GPRESSAVG: 24500 -5.66849 -59.7295 -13.1137 -59.749 -41.8261 -55.2442 -11.9181 -54.7794 8.10377 TIMING: 24500 CPU: 213.924, 0.00850937/step Wall: 213.924, 0.00850937/step, 0.17846 hours remaining, 3760.890625 MB of memory in use. ENERGY: 24500 1834.7790 10397.2081 6885.6819 82.0998 -67702.1494 -826.9673 0.0000 0.0000 21889.5207 -27439.8273 309.3797 -49329.3479 -27305.0072 309.0962 -315.0035 -295.9085 310820.5201 -12.3731 -13.1303 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 -120.704 97.9424 -144.523 97.9424 -310.706 358.013 -144.523 358.013 -369.749 GPRESSURE: 25000 -72.6414 30.9268 -101.822 -60.2071 -197.887 520.745 -57.6782 147.52 -439.222 PRESSAVG: 25000 -73.1806 -128.235 -17.4887 -128.235 -181.198 10.0516 -17.4887 10.0516 4.47827 GPRESSAVG: 25000 -73.4995 -130.699 -17.8351 -127.568 -180.068 11.2671 -18.8219 8.01876 5.90659 TIMING: 25000 CPU: 218.146, 0.00844423/step Wall: 218.146, 0.00844423/step, 0.175921 hours remaining, 3760.890625 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 1882.1345 10452.1209 6927.2214 97.5376 -67761.5821 -804.1448 0.0000 0.0000 22056.2667 -27150.4459 311.7364 -49206.7126 -26947.7002 309.6926 -267.0532 -236.5835 311203.8771 -83.3001 -82.5536 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 559.59 -379.568 -53.0751 -379.568 90.0866 -294.698 -53.0751 -294.698 -68.0119 GPRESSURE: 25500 525.948 -243.506 -37.4977 -314.718 149.578 -206.441 64.9628 -193.296 40.8272 PRESSAVG: 25500 -26.8149 -34.2904 -35.0858 -34.2904 -79.0803 -22.9835 -35.0858 -22.9835 6.75974 GPRESSAVG: 25500 -27.2838 -34.514 -32.2425 -36.2849 -78.9417 -22.8887 -33.2193 -22.7555 7.34081 TIMING: 25500 CPU: 222.386, 0.00848008/step Wall: 222.386, 0.00848008/step, 0.175491 hours remaining, 3760.890625 MB of memory in use. ENERGY: 25500 1854.4300 10420.7316 6891.2974 94.1723 -67632.2694 -812.7288 0.0000 0.0000 22018.0680 -27166.2988 311.1965 -49184.3668 -26967.4814 311.1010 193.8881 238.7843 310027.3557 -33.0452 -32.9616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 225.917 LDB: ============== END OF LOAD BALANCING =============== 225.917 LDB: =============== DONE WITH MIGRATION ================ 225.918 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 226.255 LDB: Largest compute 128 load 0.072309 is 24.1% of average load 0.300660 LDB: Average compute 0.010280 is 3.4% of average load 0.300660 LDB: TIME 226.257 LOAD: AVG 0.30066 MAX 0.329533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 226.26 LOAD: AVG 0.30066 MAX 0.329533 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3760.89 MB LDB: TIME 226.264 LOAD: AVG 0.30066 MAX 0.3172 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 226.267 LDB: =============== DONE WITH MIGRATION ================ 226.269 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 -136.861 97.8282 174.682 97.8282 -73.2915 -51.8418 174.682 -51.8418 59.4761 GPRESSURE: 26000 -72.1099 230.178 117.196 102.398 -6.72321 43.1804 6.71848 16.6792 31.7609 PRESSAVG: 26000 -36.8148 -41.9213 -41.3202 -41.9213 -88.9176 -0.690101 -41.3202 -0.690101 1.61157 GPRESSAVG: 26000 -34.6567 -39.7631 -41.6887 -41.553 -90.3838 -1.9653 -39.681 -0.0713566 1.67208 TIMING: 26000 CPU: 226.68, 0.00858836/step Wall: 226.68, 0.00858836/step, 0.176539 hours remaining, 3760.890625 MB of memory in use. ENERGY: 26000 1858.7887 10321.5449 6898.4525 81.4624 -67575.4432 -796.2625 0.0000 0.0000 21939.2473 -27272.2098 310.0825 -49211.4571 -27037.1148 310.4690 -50.2255 -15.6907 310762.9729 -41.3736 -41.1228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 128.667 44.6546 136.954 44.6546 -304.064 81.8867 136.954 81.8867 -100.139 GPRESSURE: 26500 146.197 211.005 285.287 128.838 -310.237 -68.5919 -64.0883 80.9396 -44.918 PRESSAVG: 26500 -160.279 -88.9266 11.8416 -88.9266 -79.675 -22.2736 11.8416 -22.2736 25.6834 GPRESSAVG: 26500 -158.637 -89.6505 11.6273 -89.7564 -81.9364 -23.9302 12.4998 -22.6276 25.0224 TIMING: 26500 CPU: 230.947, 0.00853334/step Wall: 230.947, 0.00853334/step, 0.174222 hours remaining, 3760.890625 MB of memory in use. ENERGY: 26500 1861.9192 10399.8056 6925.9285 89.1653 -67810.1298 -787.1732 0.0000 0.0000 21962.4029 -27358.0813 310.4097 -49320.4843 -27215.2209 310.4090 -91.8453 -69.6528 309291.3426 -71.4234 -71.8504 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 -272.041 266.039 294.997 266.039 234.686 -169.291 294.997 -169.291 -6.75798 GPRESSURE: 27000 -420.742 209.152 258.384 124.736 275.033 -177.409 211.731 -50.5283 113.445 PRESSAVG: 27000 -69.8498 -81.9375 60.6514 -81.9375 24.6845 52.6342 60.6514 52.6342 17.2572 GPRESSAVG: 27000 -70.9706 -82.7871 60.6746 -81.3758 24.9554 53.1408 61.2151 54.689 17.3926 TIMING: 27000 CPU: 235.261, 0.00862802/step Wall: 235.261, 0.00862802/step, 0.174957 hours remaining, 3760.890625 MB of memory in use. ENERGY: 27000 1813.9768 10440.4459 6910.4730 86.7495 -68034.2964 -679.3767 0.0000 0.0000 21869.5162 -27592.5118 309.0969 -49462.0280 -27394.7536 309.9899 -14.7044 -10.7548 309992.2663 -9.3027 -9.5409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 239.677 LDB: ============== END OF LOAD BALANCING =============== 239.677 LDB: =============== DONE WITH MIGRATION ================ 239.678 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 240.018 LDB: Largest compute 128 load 0.074029 is 24.6% of average load 0.301133 LDB: Average compute 0.010312 is 3.4% of average load 0.301133 LDB: TIME 240.021 LOAD: AVG 0.301133 MAX 0.330581 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 240.024 LOAD: AVG 0.301133 MAX 0.330581 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 240.029 LOAD: AVG 0.301133 MAX 0.317637 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 240.032 LDB: =============== DONE WITH MIGRATION ================ 240.034 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 425.903 221.344 -125.701 221.344 -106.527 58.5579 -125.701 58.5579 -618.093 GPRESSURE: 27500 564.499 81.2202 -286.536 355.288 -181.759 -25.0982 20.8197 96.3973 -649.664 PRESSAVG: 27500 -15.3622 -12.817 -13.2278 -12.817 -55.4185 22.8263 -13.2278 22.8263 7.9414 GPRESSAVG: 27500 -13.5532 -15.4077 -14.8719 -13.3216 -54.7767 22.3382 -11.3207 22.641 7.9344 TIMING: 27500 CPU: 239.61, 0.00869757/step Wall: 239.61, 0.00869757/step, 0.175159 hours remaining, 3760.890625 MB of memory in use. ENERGY: 27500 1863.1762 10511.3521 6881.4091 73.4728 -67799.4460 -782.0719 0.0000 0.0000 21956.4160 -27295.6918 310.3251 -49252.1077 -27138.8864 309.8880 -99.5724 -88.9748 309355.6524 -20.9464 -20.1318 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 -115.025 -167.386 -121.871 -167.386 299.465 -163.936 -121.871 -163.936 503.716 GPRESSURE: 28000 -36.5798 -19.9789 76.9345 -281.774 436.664 -20.372 -159.118 -152.576 470.025 PRESSAVG: 28000 -24.3958 -49.6479 -52.6596 -49.6479 34.7933 -43.8695 -52.6596 -43.8695 11.1183 GPRESSAVG: 28000 -23.8769 -48.0221 -53.3476 -51.5203 37.54 -42.3025 -52.4298 -46.6286 10.3392 TIMING: 28000 CPU: 243.868, 0.00851665/step Wall: 243.868, 0.00851665/step, 0.170333 hours remaining, 3760.890625 MB of memory in use. ENERGY: 28000 1862.8589 10378.7583 6872.4498 89.0399 -67623.8190 -695.4547 0.0000 0.0000 21863.5263 -27252.6405 309.0123 -49116.1669 -27085.4165 310.4974 229.3856 290.0365 310535.3217 7.1719 8.0008 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 -492.735 140.255 60.5006 140.255 -276.215 -435.659 60.5006 -435.659 -363.494 GPRESSURE: 28500 -487.338 120.811 84.9931 166.836 -357.198 -420.381 -108.548 -470.434 -235.124 PRESSAVG: 28500 -33.3476 -70.7766 -34.0839 -70.7766 -123.893 27.2675 -34.0839 27.2675 1.25706 GPRESSAVG: 28500 -32.9397 -72.6017 -32.961 -73.2825 -122.406 26.7583 -34.2642 26.9409 1.9148 TIMING: 28500 CPU: 248.265, 0.00879513/step Wall: 248.265, 0.00879513/step, 0.174681 hours remaining, 3760.890625 MB of memory in use. ENERGY: 28500 1873.5841 10295.5362 6915.3052 84.4533 -67838.3885 -692.3050 0.0000 0.0000 21982.4274 -27379.3874 310.6928 -49361.8148 -27152.6989 310.4636 -377.4813 -359.8863 310188.1328 -51.9944 -51.1435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 253.527 LDB: ============== END OF LOAD BALANCING =============== 253.528 LDB: =============== DONE WITH MIGRATION ================ 253.528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 253.872 LDB: Largest compute 128 load 0.071752 is 24.0% of average load 0.299223 LDB: Average compute 0.010251 is 3.4% of average load 0.299223 LDB: TIME 253.875 LOAD: AVG 0.299223 MAX 0.325281 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 253.877 LOAD: AVG 0.299223 MAX 0.325281 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 253.882 LOAD: AVG 0.299223 MAX 0.315596 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 253.885 LDB: =============== DONE WITH MIGRATION ================ 253.887 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 -334.459 -222.659 -58.4452 -222.659 -339.446 -417.495 -58.4452 -417.495 -114.537 GPRESSURE: 29000 -290.701 -61.6532 -253.58 -377.841 -314.37 -470.248 -272.773 -196.665 -154.449 PRESSAVG: 29000 -57.2132 -81.4248 -29.0958 -81.4248 -41.7032 17.9493 -29.0958 17.9493 11.3351 GPRESSAVG: 29000 -58.3683 -81.5038 -29.4403 -80.518 -39.4647 16.9618 -31.5182 19.8934 10.7663 TIMING: 29000 CPU: 252.561, 0.0085907/step Wall: 252.561, 0.0085907/step, 0.169428 hours remaining, 3760.890625 MB of memory in use. ENERGY: 29000 1858.7437 10404.1128 6861.0975 75.4449 -67891.7947 -599.1135 0.0000 0.0000 21898.3826 -27393.1267 309.5049 -49291.5093 -27286.6837 310.0099 -262.8143 -253.1734 310154.0704 -29.1938 -29.0222 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 REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -446.104 120.745 28.2904 120.745 -119.605 194.52 28.2904 194.52 -771.764 GPRESSURE: 29500 -501.036 101.782 104.325 71.3975 -19.5734 213.635 55.2629 157.016 -747.412 PRESSAVG: 29500 -3.45977 -75.0984 -16.827 -75.0984 -6.11476 18.8223 -16.827 18.8223 -3.03593 GPRESSAVG: 29500 -4.67618 -75.2874 -16.813 -75.131 -3.50247 17.9219 -16.5936 19.4792 -1.90103 TIMING: 29500 CPU: 256.827, 0.00853194/step Wall: 256.827, 0.00853195/step, 0.167084 hours remaining, 3760.890625 MB of memory in use. ENERGY: 29500 1895.9595 10445.2632 6860.1703 87.4801 -67814.7982 -662.2037 0.0000 0.0000 21925.2980 -27262.8306 309.8853 -49188.1287 -27072.2010 309.7230 -445.8244 -422.6737 310281.6224 -4.2035 -3.3599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 606.316 -155.023 -194.902 -155.023 -166.143 -382.665 -194.902 -382.665 123.625 GPRESSURE: 30000 539.031 -147.488 -32.443 48.7493 -80.5708 -413.122 -256.56 -343.994 205.162 PRESSAVG: 30000 4.62704 -43.6309 18.459 -43.6309 92.9043 4.73578 18.459 4.73578 3.39404 GPRESSAVG: 30000 3.12515 -44.7785 21.4826 -42.3281 93.0855 4.1443 17.5376 5.81688 2.3938 TIMING: 30000 CPU: 261.143, 0.00863273/step Wall: 261.143, 0.00863273/step, 0.167859 hours remaining, 3760.890625 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 1874.2472 10295.0525 6924.9752 73.7718 -67708.2308 -726.8766 0.0000 0.0000 21882.6394 -27384.4215 309.2824 -49267.0609 -27141.8253 310.9958 187.9323 221.2076 310268.7551 33.6418 32.8682 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 -547.028 168.234 -231.836 168.234 -85.0989 118.537 -231.836 118.537 -262.8 GPRESSURE: 30500 -330.484 212.105 -88.0241 -182.328 -167.701 92.8073 -193.171 91.6659 -402.75 PRESSAVG: 30500 56.1824 -102.025 18.1453 -102.025 -41.2108 37.2156 18.1453 37.2156 8.31163 GPRESSAVG: 30500 56.8311 -101.283 18.2871 -103.063 -40.9805 35.6469 19.7929 36.2726 7.75397 TIMING: 30500 CPU: 265.413, 0.0085402/step Wall: 265.413, 0.0085402/step, 0.164873 hours remaining, 3760.890625 MB of memory in use. ENERGY: 30500 1869.4348 10418.5497 6861.8725 90.4315 -67748.9852 -767.1386 0.0000 0.0000 21955.7785 -27320.0569 310.3161 -49275.8354 -27221.9964 310.2373 -298.3088 -300.3115 309568.5348 7.7611 7.8682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 267.265 LDB: ============== END OF LOAD BALANCING =============== 267.265 LDB: =============== DONE WITH MIGRATION ================ 267.267 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 267.612 LDB: Largest compute 128 load 0.065015 is 21.6% of average load 0.300943 LDB: Average compute 0.010326 is 3.4% of average load 0.300943 LDB: TIME 267.615 LOAD: AVG 0.300943 MAX 0.328619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 267.617 LOAD: AVG 0.300943 MAX 0.328619 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 267.622 LOAD: AVG 0.300943 MAX 0.317474 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 267.625 LDB: =============== DONE WITH MIGRATION ================ 267.627 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 601.839 -149.702 -19.4486 -149.702 389.871 27.6836 -19.4486 27.6836 990.969 GPRESSURE: 31000 520.623 -75.1263 -147.073 -220.448 527.55 171.004 -22.7234 41.3842 1073.44 PRESSAVG: 31000 2.32253 -50.558 -80.5061 -50.558 -27.0043 33.4432 -80.5061 33.4432 3.4135 GPRESSAVG: 31000 0.838754 -49.107 -80.5114 -52.0236 -27.4063 35.2262 -79.8064 33.3823 3.35194 TIMING: 31000 CPU: 269.672, 0.00851754/step Wall: 269.672, 0.00851754/step, 0.163253 hours remaining, 3760.890625 MB of memory in use. ENERGY: 31000 1874.0916 10356.6841 6801.0178 87.3969 -68066.0271 -502.6986 0.0000 0.0000 22048.5582 -27400.9771 311.6274 -49449.5353 -27158.6605 310.2919 660.8929 707.2046 309529.4316 -7.0894 -7.7385 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 -150.373 -181.747 -348.54 -181.747 26.5212 -126.922 -348.54 -126.922 441.777 GPRESSURE: 31500 -172.447 -12.9683 -246.881 -333.969 88.7633 23.2993 -131.474 -21.2296 421.07 PRESSAVG: 31500 32.6805 -70.7065 27.7827 -70.7065 22.219 -50.97 27.7827 -50.97 9.53255 GPRESSAVG: 31500 30.6105 -70.4715 30.0648 -73.4591 22.1085 -52.6868 29.0067 -52.5069 8.3728 TIMING: 31500 CPU: 273.985, 0.0086255/step Wall: 273.985, 0.0086255/step, 0.164124 hours remaining, 3760.890625 MB of memory in use. ENERGY: 31500 1853.4694 10364.3842 6885.4615 80.9325 -68069.5137 -566.0071 0.0000 0.0000 21836.3705 -27614.9027 308.6284 -49451.2732 -27573.4516 310.6768 105.9751 112.4622 310271.5707 21.4774 20.3639 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 131.332 -371.24 -238.926 -371.24 574.95 164.79 -238.926 164.79 36.4995 GPRESSURE: 32000 89.9518 -238.783 -246.832 -315.955 569.778 173.673 -285.375 41.2262 147.656 PRESSAVG: 32000 126.228 -102.421 -13.9227 -102.421 83.7899 -16.5654 -13.9227 -16.5654 -3.00915 GPRESSAVG: 32000 126.538 -102.989 -12.2713 -101.512 85.4254 -14.954 -16.94 -19.4437 -2.75836 TIMING: 32000 CPU: 278.261, 0.00855276/step Wall: 278.261, 0.00855276/step, 0.161552 hours remaining, 3760.890625 MB of memory in use. ENERGY: 32000 1784.1217 10274.0600 6826.2838 85.4460 -67891.8228 -549.9087 0.0000 0.0000 21769.9342 -27701.8859 307.6895 -49471.8201 -27666.5041 309.4163 247.5940 269.1287 310047.1861 69.0031 69.7350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 280.967 LDB: ============== END OF LOAD BALANCING =============== 280.967 LDB: =============== DONE WITH MIGRATION ================ 280.968 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 281.313 LDB: Largest compute 128 load 0.073466 is 24.4% of average load 0.300776 LDB: Average compute 0.010319 is 3.4% of average load 0.300776 LDB: TIME 281.317 LOAD: AVG 0.300776 MAX 0.336428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 281.319 LOAD: AVG 0.300776 MAX 0.336428 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 281.325 LOAD: AVG 0.300776 MAX 0.317298 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 281.327 LDB: =============== DONE WITH MIGRATION ================ 281.329 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 518.491 -18.3592 -179.453 -18.3592 -114.124 199.84 -179.453 199.84 253.556 GPRESSURE: 32500 613.784 168.757 17.7527 95.0198 69.7163 313.85 -282.376 122.764 121.377 PRESSAVG: 32500 101.789 -44.7426 -46.9802 -44.7426 17.8064 9.74487 -46.9802 9.74487 -0.914822 GPRESSAVG: 32500 101.385 -45.7656 -45.5477 -44.7245 16.2891 11.3476 -46.6542 9.23654 0.0942665 TIMING: 32500 CPU: 282.545, 0.00856786/step Wall: 282.545, 0.00856787/step, 0.160647 hours remaining, 3760.890625 MB of memory in use. ENERGY: 32500 1889.9742 10304.8116 6862.5345 86.7154 -67825.5201 -733.5008 0.0000 0.0000 21891.6485 -27523.3366 309.4097 -49414.9851 -27380.8492 308.9409 219.3078 268.2922 310006.2486 39.5601 39.2561 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 531.482 -202.619 -158.474 -202.619 -33.0931 260.152 -158.474 260.152 325.117 GPRESSURE: 33000 615.478 -93.3516 -73.3486 -60.0842 -16.5553 254.571 -22.8787 241.941 272.185 PRESSAVG: 33000 34.7781 -72.6063 -7.60765 -72.6063 -26.273 28.3803 -7.60765 28.3803 -8.67867 GPRESSAVG: 33000 35.1676 -73.6521 -6.3128 -72.5008 -25.9006 27.8373 -6.96036 28.5057 -8.66067 TIMING: 33000 CPU: 286.783, 0.0084765/step Wall: 286.783, 0.0084765/step, 0.157757 hours remaining, 3760.890625 MB of memory in use. ENERGY: 33000 1841.8404 10316.2940 6899.2544 82.3990 -67700.5837 -628.7832 0.0000 0.0000 22074.7203 -27114.8589 311.9972 -49189.5792 -26865.0631 308.5624 274.5021 290.3693 309872.1827 -0.0579 0.2021 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 78.4081 -569.374 455.288 -569.374 64.8295 -207.292 455.288 -207.292 -81.3188 GPRESSURE: 33500 76.6414 -287.816 405.695 -384.507 98.1443 -75.8196 585.917 -197.753 -55.3714 PRESSAVG: 33500 119.142 -35.6219 -17.9002 -35.6219 -18.733 -51.1624 -17.9002 -51.1624 5.75602 GPRESSAVG: 33500 119.212 -36.092 -17.7421 -35.6568 -18.754 -49.0514 -18.9901 -52.7141 4.897 TIMING: 33500 CPU: 291.021, 0.00847535/step Wall: 291.021, 0.00847535/step, 0.156558 hours remaining, 3760.890625 MB of memory in use. ENERGY: 33500 1894.2643 10270.0779 6894.1983 78.9444 -67479.0133 -793.9415 0.0000 0.0000 22006.4623 -27129.0077 311.0325 -49135.4700 -26875.3852 310.0669 20.6396 39.8048 309475.9684 35.3885 35.1183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 294.568 LDB: ============== END OF LOAD BALANCING =============== 294.568 LDB: =============== DONE WITH MIGRATION ================ 294.569 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 294.911 LDB: Largest compute 128 load 0.066605 is 22.3% of average load 0.299078 LDB: Average compute 0.010260 is 3.4% of average load 0.299078 LDB: TIME 294.914 LOAD: AVG 0.299078 MAX 0.322351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 294.917 LOAD: AVG 0.299078 MAX 0.322351 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 294.922 LOAD: AVG 0.299078 MAX 0.315474 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 294.925 LDB: =============== DONE WITH MIGRATION ================ 294.927 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 7.69299 -133.784 232.202 -133.784 -233.404 169.931 232.202 169.931 -9.8845 GPRESSURE: 34000 19.3949 -37.2101 105.62 -1.95398 -149.413 43.9039 35.4108 202.429 -98.0111 PRESSAVG: 34000 23.9106 -36.7397 27.2593 -36.7397 -42.8443 -77.421 27.2593 -77.421 -14.1981 GPRESSAVG: 34000 25.935 -35.0069 28.8448 -38.1476 -43.3922 -78.5018 26.3678 -77.0902 -14.1741 TIMING: 34000 CPU: 295.432, 0.00882247/step Wall: 295.432, 0.00882247/step, 0.161745 hours remaining, 3760.890625 MB of memory in use. ENERGY: 34000 1902.2716 10406.4383 6865.1936 87.8133 -67794.5924 -691.5554 0.0000 0.0000 21745.0534 -27479.3777 307.3378 -49224.4311 -27513.9157 310.7980 -78.5319 -76.0099 310095.5994 -11.0439 -10.5437 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 -291.343 265.224 162.736 265.224 -92.1779 62.7539 162.736 62.7539 -220.742 GPRESSURE: 34500 -272.047 242.349 -74.7384 278.916 -30.7476 -47.2379 255.217 -67.6539 -265.469 PRESSAVG: 34500 -28.2788 -39.0529 -42.7904 -39.0529 -95.3139 -46.5251 -42.7904 -46.5251 -12.4877 GPRESSAVG: 34500 -29.2478 -37.2275 -41.1949 -38.2848 -95.1224 -44.3986 -41.8708 -46.2565 -13.6938 TIMING: 34500 CPU: 299.712, 0.00856046/step Wall: 299.712, 0.00856046/step, 0.155753 hours remaining, 3760.890625 MB of memory in use. ENERGY: 34500 1866.2896 10286.3475 6845.7150 90.1627 -67828.9527 -558.3556 0.0000 0.0000 21826.9741 -27471.8193 308.4956 -49298.7934 -27389.0797 309.8050 -201.4209 -189.4213 309407.9205 -45.3602 -46.0214 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 251.198 110.111 296.654 110.111 756.955 142.141 296.654 142.141 436.735 GPRESSURE: 35000 388.407 3.11802 258.615 -175.66 615.304 201.923 217.363 54.1947 559.669 PRESSAVG: 35000 -60.8083 -21.0282 24.2968 -21.0282 -13.3295 32.118 24.2968 32.118 7.1265 GPRESSAVG: 35000 -59.1981 -21.0772 24.3653 -19.7528 -13.4725 31.7186 26.6403 31.7463 7.54421 TIMING: 35000 CPU: 303.988, 0.00855045/step Wall: 303.988, 0.00855045/step, 0.154383 hours remaining, 3760.890625 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 1834.9688 10290.4725 6858.5728 73.2691 -67991.2610 -453.9279 0.0000 0.0000 21985.0647 -27402.8410 310.7300 -49387.9057 -27209.3164 310.2642 481.6294 521.1266 309155.6847 -22.3371 -21.7088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 308.377 LDB: ============== END OF LOAD BALANCING =============== 308.377 LDB: =============== DONE WITH MIGRATION ================ 308.378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 308.731 LDB: Largest compute 128 load 0.066166 is 22.0% of average load 0.300372 LDB: Average compute 0.010301 is 3.4% of average load 0.300372 LDB: TIME 308.733 LOAD: AVG 0.300372 MAX 0.340241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 308.736 LOAD: AVG 0.300372 MAX 0.340241 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 308.741 LOAD: AVG 0.300372 MAX 0.316729 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 308.744 LDB: =============== DONE WITH MIGRATION ================ 308.746 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 -464.53 2.47359 125.737 2.47359 -287.681 226.727 125.737 226.727 347.706 GPRESSURE: 35500 -378.365 70.1758 -55.5758 -51.8306 -284.274 211.934 -5.18197 150.362 278.688 PRESSAVG: 35500 -72.8993 -74.3267 3.58974 -74.3267 -11.3039 -17.0585 3.58974 -17.0585 20.1671 GPRESSAVG: 35500 -70.0148 -75.542 4.46848 -71.5188 -12.0198 -17.8906 2.25425 -16.3346 19.7759 TIMING: 35500 CPU: 308.348, 0.00872043/step Wall: 308.348, 0.00872043/step, 0.156241 hours remaining, 3760.890625 MB of memory in use. ENERGY: 35500 1864.3060 10323.2485 6842.2814 86.1749 -67692.3829 -728.7852 0.0000 0.0000 21819.9891 -27485.1683 308.3969 -49305.1574 -27330.3846 309.7023 -134.8352 -127.9835 310154.8032 -21.3454 -20.7529 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 -64.8207 62.5815 -21.4879 62.5815 -195.855 94.7417 -21.4879 94.7417 142.321 GPRESSURE: 36000 49.0928 3.05254 -190.779 235.729 -261.873 -6.5647 31.608 115.006 156.458 PRESSAVG: 36000 -47.8143 -69.5833 5.71456 -69.5833 39.6036 29.0995 5.71456 29.0995 6.92655 GPRESSAVG: 36000 -47.9314 -71.5334 4.62032 -69.1615 39.0597 27.6652 7.80626 28.394 5.63404 TIMING: 36000 CPU: 312.603, 0.00851089/step Wall: 312.603, 0.00851089/step, 0.151305 hours remaining, 3760.890625 MB of memory in use. ENERGY: 36000 1888.5877 10363.3948 6832.5669 79.3616 -67857.5266 -629.3925 0.0000 0.0000 21910.3963 -27412.6119 309.6747 -49323.0082 -27221.8108 309.8491 -39.4516 -18.7738 309996.9746 -0.4281 -1.0792 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 147.195 460.695 -25.0304 460.695 -32.8624 -559.044 -25.0304 -559.044 -584.86 GPRESSURE: 36500 35.9478 311.684 -35.6054 401.154 208.213 -544.276 -64.9796 -243.101 -595.51 PRESSAVG: 36500 36.9037 -15.3462 -10.4586 -15.3462 103.738 22.0919 -10.4586 22.0919 -0.134893 GPRESSAVG: 36500 35.2782 -17.3432 -11.3324 -19.2916 105.25 21.7027 -11.9816 19.3726 -0.141416 TIMING: 36500 CPU: 316.897, 0.00858792/step Wall: 316.897, 0.00858792/step, 0.151481 hours remaining, 3760.890625 MB of memory in use. ENERGY: 36500 1867.0879 10464.4344 6900.3952 80.9130 -67884.7358 -522.7936 0.0000 0.0000 21989.8416 -27104.8574 310.7976 -49094.6989 -26854.4578 311.3573 -156.8426 -117.1166 310102.2970 46.8356 46.7956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 322.151 LDB: ============== END OF LOAD BALANCING =============== 322.151 LDB: =============== DONE WITH MIGRATION ================ 322.152 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 322.493 LDB: Largest compute 128 load 0.061623 is 20.6% of average load 0.298581 LDB: Average compute 0.010249 is 3.4% of average load 0.298581 LDB: TIME 322.497 LOAD: AVG 0.298581 MAX 0.331492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 322.499 LOAD: AVG 0.298581 MAX 0.331492 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 322.506 LOAD: AVG 0.298581 MAX 0.314989 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 322.509 LDB: =============== DONE WITH MIGRATION ================ 322.511 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 165.761 -200.452 -372.687 -200.452 12.2857 233.428 -372.687 233.428 193.97 GPRESSURE: 37000 181.823 -236.85 -276.694 -120.593 48.7873 54.5373 -145.142 284.423 280.714 PRESSAVG: 37000 4.34698 10.3069 37.7716 10.3069 5.45298 -24.2342 37.7716 -24.2342 -9.70373 GPRESSAVG: 37000 3.60778 9.6824 37.7675 10.9001 3.33801 -25.4966 38.855 -25.4368 -8.98636 TIMING: 37000 CPU: 321.189, 0.00858306/step Wall: 321.189, 0.00858306/step, 0.150204 hours remaining, 3760.890625 MB of memory in use. ENERGY: 37000 1837.7494 10289.6758 6832.0884 81.1996 -67869.5756 -499.7199 0.0000 0.0000 22286.1339 -27042.4483 314.9853 -49328.5821 -26733.8708 310.9086 124.0055 170.4417 310873.0837 0.0321 -0.6802 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 25.4633 209.234 16.8996 209.234 -570.389 -293.328 16.8996 -293.328 -320.923 GPRESSURE: 37500 -97.5317 86.6102 119.877 158.65 -541.158 -194.956 -65.4689 -356.336 -184.578 PRESSAVG: 37500 32.4474 -31.0088 13.3192 -31.0088 -62.2326 -67.3522 13.3192 -67.3522 -7.87368 GPRESSAVG: 37500 32.7551 -29.7332 13.8455 -30.1918 -63.3481 -67.0171 11.9796 -66.5659 -7.93418 TIMING: 37500 CPU: 325.473, 0.00856786/step Wall: 325.473, 0.00856786/step, 0.148748 hours remaining, 3760.890625 MB of memory in use. ENERGY: 37500 1929.0881 10355.4547 6869.4486 83.3340 -67771.6450 -565.4657 0.0000 0.0000 22082.7974 -27016.9880 312.1114 -49099.7854 -26830.6501 311.7050 -288.6162 -274.4225 311648.4033 -12.5530 -12.8424 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 341.604 -42.9687 9.46208 -42.9687 -295.665 -95.9147 9.46208 -95.9147 78.323 GPRESSURE: 38000 246.085 64.5365 78.4606 -33.2002 -226.23 -46.2618 137.9 -124.166 181.505 PRESSAVG: 38000 16.616 -81.0854 -25.1402 -81.0854 16.389 7.54884 -25.1402 7.54884 -5.9727 GPRESSAVG: 38000 17.4905 -78.8145 -27.0022 -80.2307 17.5751 6.89804 -22.758 7.38593 -5.39301 TIMING: 38000 CPU: 329.799, 0.00865221/step Wall: 329.799, 0.00865221/step, 0.14901 hours remaining, 3760.890625 MB of memory in use. ENERGY: 38000 1853.5743 10280.3769 6934.9432 79.6598 -67557.3071 -720.4775 0.0000 0.0000 22166.5791 -26962.6512 313.2955 -49129.2304 -26624.4129 310.1738 41.4206 67.1201 310300.3691 9.0108 9.8909 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 -91.5019 253.558 -139.985 253.558 189.098 -9.99889 -139.985 -9.99889 105.447 GPRESSURE: 38500 176.755 132.055 -131.974 27.6629 115.684 -82.0489 -221.629 -59.5661 7.22371 PRESSAVG: 38500 30.7315 -37.3985 -12.3651 -37.3985 20.2353 -48.8236 -12.3651 -48.8236 8.58878 GPRESSAVG: 38500 31.2582 -37.558 -13.6605 -37.3391 19.6275 -47.0884 -13.3113 -49.532 6.30156 TIMING: 38500 CPU: 334.064, 0.0085299/step Wall: 334.064, 0.0085299/step, 0.145719 hours remaining, 3760.890625 MB of memory in use. ENERGY: 38500 1887.2865 10207.1737 6864.4676 91.1698 -67566.2857 -597.8822 0.0000 0.0000 21763.9305 -27350.1399 307.6046 -49114.0704 -27264.0622 311.5093 67.6813 99.8876 311766.3943 19.8519 19.0624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 335.912 LDB: ============== END OF LOAD BALANCING =============== 335.913 LDB: =============== DONE WITH MIGRATION ================ 335.914 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 336.254 LDB: Largest compute 128 load 0.066893 is 22.4% of average load 0.298950 LDB: Average compute 0.010222 is 3.4% of average load 0.298950 LDB: TIME 336.257 LOAD: AVG 0.29895 MAX 0.328686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 336.26 LOAD: AVG 0.29895 MAX 0.328686 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 336.265 LOAD: AVG 0.29895 MAX 0.315309 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 336.268 LDB: =============== DONE WITH MIGRATION ================ 336.27 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 244.241 -179.446 -120.764 -179.446 -226.946 93.0173 -120.764 93.0173 -209.408 GPRESSURE: 39000 186.603 -142.039 -245.928 -222.271 -91.0748 167.58 -110.997 0.862513 -190.866 PRESSAVG: 39000 -10.9755 -5.34626 33.5279 -5.34626 5.46313 52.1891 33.5279 52.1891 12.9035 GPRESSAVG: 39000 -10.6729 -5.41966 31.7458 -4.74094 4.2168 52.1166 33.7104 53.324 13.5153 TIMING: 39000 CPU: 338.34, 0.00855264/step Wall: 338.34, 0.00855264/step, 0.14492 hours remaining, 3760.890625 MB of memory in use. ENERGY: 39000 1839.8099 10369.1805 6873.2651 77.8101 -67758.7318 -591.0695 0.0000 0.0000 21991.2959 -27198.4397 310.8181 -49189.7357 -27012.7192 309.7507 -64.0376 -31.7793 312428.6764 2.4637 2.3531 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 126.263 395.828 -186.675 395.828 -524.964 -9.21891 -186.675 -9.21891 -175.383 GPRESSURE: 39500 124.153 408.611 -205.666 370.048 -533.321 12.1427 -156.527 81.6187 -69.763 PRESSAVG: 39500 -41.7508 8.57006 -64.4358 8.57006 -73.3663 40.0508 -64.4358 40.0508 7.21359 GPRESSAVG: 39500 -42.9459 9.49973 -63.8453 11.8307 -72.904 39.9169 -63.0288 41.234 6.46429 TIMING: 39500 CPU: 342.706, 0.00873228/step Wall: 342.706, 0.00873228/step, 0.146751 hours remaining, 3760.890625 MB of memory in use. ENERGY: 39500 1858.8883 10208.3200 6860.4171 81.2532 -67689.5319 -681.2179 0.0000 0.0000 21918.0525 -27443.8186 309.7829 -49361.8711 -27305.2034 309.5939 -191.3614 -159.6436 312007.4449 -35.9678 -36.4619 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 -385.007 -130.77 105.824 -130.77 13.4376 -295.107 105.824 -295.107 -772.694 GPRESSURE: 40000 -370.574 -143.5 29.4802 -200.614 64.5959 -391.292 138.577 -174.213 -782.384 PRESSAVG: 40000 -81.5647 15.5952 21.5412 15.5952 -67.1707 5.37045 21.5412 5.37045 -2.80114 GPRESSAVG: 40000 -81.5842 16.2158 22.3603 15.562 -66.2354 4.94179 20.8917 4.17977 -0.937413 TIMING: 40000 CPU: 346.996, 0.00857972/step Wall: 346.996, 0.00857972/step, 0.142995 hours remaining, 3760.890625 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 1898.2589 10440.1299 6870.4381 94.4802 -67720.7984 -669.9711 0.0000 0.0000 21727.1627 -27360.2998 307.0849 -49087.4625 -27361.4013 310.5968 -381.4212 -362.7874 312069.1393 -50.5122 -49.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 349.702 LDB: ============== END OF LOAD BALANCING =============== 349.702 LDB: =============== DONE WITH MIGRATION ================ 349.703 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 350.046 LDB: Largest compute 128 load 0.067576 is 22.6% of average load 0.298917 LDB: Average compute 0.010257 is 3.4% of average load 0.298917 LDB: TIME 350.049 LOAD: AVG 0.298917 MAX 0.335851 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 350.051 LOAD: AVG 0.298917 MAX 0.335851 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 350.056 LOAD: AVG 0.298917 MAX 0.315127 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 350.059 LDB: =============== DONE WITH MIGRATION ================ 350.061 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 -505.61 115.548 20.8778 115.548 -153.538 -96.703 20.8778 -96.703 -683.366 GPRESSURE: 40500 -353.351 139.211 -57.9458 95.9271 -306.291 -209.987 -97.9196 -213.163 -547.447 PRESSAVG: 40500 -11.0625 -25.6412 70.7399 -25.6412 -45.8817 -1.60479 70.7399 -1.60479 9.58637 GPRESSAVG: 40500 -11.5705 -25.6231 71.8277 -25.6596 -44.0449 -1.22845 73.6781 -3.87777 8.53522 TIMING: 40500 CPU: 351.307, 0.00862101/step Wall: 351.307, 0.008621/step, 0.142486 hours remaining, 3760.890625 MB of memory in use. ENERGY: 40500 1895.1104 10197.4909 6838.9681 81.6628 -67940.5816 -457.7874 0.0000 0.0000 21916.6853 -27468.4515 309.7636 -49385.1368 -27283.5624 308.9547 -447.5046 -402.3629 311307.5802 -15.7860 -15.6934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 -97.9036 -171.18 294.352 -171.18 -225.894 145.981 294.352 145.981 1096.92 GPRESSURE: 41000 40.6472 -456.558 248.393 -167.999 -218.31 4.47818 376.549 200.744 1030.37 PRESSAVG: 41000 -52.855 10.759 74.9153 10.759 -33.859 27.9927 74.9153 27.9927 -13.1921 GPRESSAVG: 41000 -53.1815 8.12322 73.7946 12.7546 -33.3599 26.5996 77.8341 28.517 -14.8853 TIMING: 41000 CPU: 355.577, 0.00854012/step Wall: 355.577, 0.00854012/step, 0.139963 hours remaining, 3760.890625 MB of memory in use. ENERGY: 41000 1801.5455 10247.0426 6942.0324 84.3138 -67974.6712 -492.4271 0.0000 0.0000 22006.5059 -27385.6582 311.0331 -49392.1641 -27217.6717 309.0167 257.7073 284.2361 312021.8307 -33.3020 -33.8089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 105.563 -458.869 -210.41 -458.869 214.976 41.1995 -210.41 41.1995 -120.754 GPRESSURE: 41500 111.692 -258.759 -153.765 -390.754 360.841 1.35752 8.09192 154.888 -114.153 PRESSAVG: 41500 27.805 9.41986 49.7801 9.41986 -7.59659 35.2772 49.7801 35.2772 -5.52518 GPRESSAVG: 41500 27.8992 10.921 48.7501 10.6397 -6.51098 34.2389 48.6683 32.4855 -6.21023 TIMING: 41500 CPU: 359.851, 0.00854851/step Wall: 359.851, 0.00854852/step, 0.138913 hours remaining, 3760.890625 MB of memory in use. ENERGY: 41500 1903.3322 10326.9969 6966.5610 85.6466 -67964.6425 -489.8189 0.0000 0.0000 22068.7661 -27103.1585 311.9131 -49171.9246 -26822.3616 309.4539 66.5953 119.4598 312102.0598 4.8944 5.0593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 363.401 LDB: ============== END OF LOAD BALANCING =============== 363.401 LDB: =============== DONE WITH MIGRATION ================ 363.403 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 363.741 LDB: Largest compute 128 load 0.067957 is 22.7% of average load 0.299457 LDB: Average compute 0.010249 is 3.4% of average load 0.299457 LDB: TIME 363.744 LOAD: AVG 0.299457 MAX 0.327286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 363.746 LOAD: AVG 0.299457 MAX 0.327286 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 363.752 LOAD: AVG 0.299457 MAX 0.315907 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 363.754 LDB: =============== DONE WITH MIGRATION ================ 363.756 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 50.3389 -392.301 -12.1552 -392.301 141.184 -135.174 -12.1552 -135.174 269.017 GPRESSURE: 42000 121.027 -362.241 -109.19 -209.5 143.686 -222.094 -82.2121 -339.738 279.78 PRESSAVG: 42000 37.6369 -65.2169 -19.385 -65.2169 51.5413 1.46322 -19.385 1.46322 0.721808 GPRESSAVG: 42000 37.6593 -64.8864 -19.0618 -65.1662 52.1275 1.62799 -21.4362 1.96769 0.465422 TIMING: 42000 CPU: 364.241, 0.00878076/step Wall: 364.241, 0.00878076/step, 0.141468 hours remaining, 3760.890625 MB of memory in use. ENERGY: 42000 1794.2666 10255.1538 6929.0034 90.1561 -67979.0192 -457.8696 0.0000 0.0000 21933.6476 -27434.6613 310.0033 -49368.3089 -27282.5099 311.2121 153.5135 181.4976 311259.4454 29.9666 30.0841 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 8.9375 219.605 319.184 219.605 -452.5 81.7523 319.184 81.7523 145.748 GPRESSURE: 42500 44.7187 272.057 269.168 357.099 -365.934 135.321 346.891 29.4445 101.921 PRESSAVG: 42500 6.29553 11.9668 -23.417 11.9668 -66.4252 45.4723 -23.417 45.4723 -15.915 GPRESSAVG: 42500 6.76315 11.9776 -22.494 10.0504 -68.2906 43.3897 -22.528 44.7727 -16.8312 TIMING: 42500 CPU: 368.549, 0.00861614/step Wall: 368.549, 0.00861614/step, 0.137619 hours remaining, 3760.890625 MB of memory in use. ENERGY: 42500 1837.8814 10403.4737 6855.9315 83.2646 -67729.0866 -532.5189 0.0000 0.0000 21692.4664 -27388.5879 306.5946 -49081.0543 -27236.8917 308.9026 -99.2714 -73.0980 311166.9704 -25.3482 -26.1196 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 242.82 126.439 42.643 126.439 543.536 -207.03 42.643 -207.03 268.58 GPRESSURE: 43000 337.381 19.204 98.7067 102.705 656.644 -176.269 139.813 -302.875 142.656 PRESSAVG: 43000 2.32405 24.7185 7.87832 24.7185 -92.2803 38.1537 7.87832 38.1537 -2.07993 GPRESSAVG: 43000 1.85294 24.7067 6.43632 26.7426 -92.0642 37.8854 6.44722 39.7764 0.305678 TIMING: 43000 CPU: 372.882, 0.00866505/step Wall: 372.882, 0.00866505/step, 0.137197 hours remaining, 3760.890625 MB of memory in use. ENERGY: 43000 1840.6347 10395.8604 6925.4725 80.8649 -67891.9908 -652.0073 0.0000 0.0000 21993.9933 -27307.1724 310.8562 -49301.1657 -27159.0573 309.9935 351.6453 378.8938 310809.9477 -30.6787 -29.9685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 377.312 LDB: ============== END OF LOAD BALANCING =============== 377.312 LDB: =============== DONE WITH MIGRATION ================ 377.313 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 377.659 LDB: Largest compute 128 load 0.062474 is 20.6% of average load 0.303265 LDB: Average compute 0.010317 is 3.4% of average load 0.303265 LDB: TIME 377.661 LOAD: AVG 0.303265 MAX 0.329731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 377.664 LOAD: AVG 0.303265 MAX 0.329731 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 377.669 LOAD: AVG 0.303265 MAX 0.319875 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 377.671 LDB: =============== DONE WITH MIGRATION ================ 377.673 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 -486.7 -328.526 152.282 -328.526 -204.032 -315.963 152.282 -315.963 -727.79 GPRESSURE: 43500 -429.617 -137.934 129.73 -436.19 -155.223 -391.622 77.7112 -364.834 -670.459 PRESSAVG: 43500 129.514 21.4888 73.5739 21.4888 -55.8675 -20.879 73.5739 -20.879 -3.38182 GPRESSAVG: 43500 128.92 20.4641 71.7207 23.0619 -56.7109 -21.3944 75.0477 -20.2565 -0.591792 TIMING: 43500 CPU: 377.211, 0.00865817/step Wall: 377.211, 0.00865817/step, 0.135885 hours remaining, 3760.890625 MB of memory in use. ENERGY: 43500 1847.7522 10298.7439 6852.4752 84.8564 -67932.4284 -687.5649 0.0000 0.0000 21990.0226 -27546.1429 310.8001 -49536.1655 -27377.7732 309.9359 -472.8407 -418.4330 310212.2015 23.4214 23.8723 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 88.7648 48.7021 28.7904 48.7021 -334.536 -506.89 28.7904 -506.89 -24.9111 GPRESSURE: 44000 93.6298 71.6921 105.71 8.28628 -321.188 -602.686 -22.8279 -453.192 84.163 PRESSAVG: 44000 47.1508 -30.4846 3.31365 -30.4846 -23.8481 -30.7689 3.31365 -30.7689 1.94316 GPRESSAVG: 44000 46.9879 -32.5151 2.45881 -31.7036 -24.0828 -33.2529 3.25153 -31.1782 2.54809 TIMING: 44000 CPU: 381.512, 0.00860213/step Wall: 381.512, 0.00860213/step, 0.133811 hours remaining, 3760.890625 MB of memory in use. ENERGY: 44000 1887.7224 10264.0807 6869.4167 73.3518 -67875.7941 -644.7696 0.0000 0.0000 21994.3179 -27431.6741 310.8608 -49425.9921 -27284.1991 309.2155 -90.2275 -47.7984 310601.4393 8.4153 8.4844 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 -30.8347 76.0517 -506.827 76.0517 350.842 92.7846 -506.827 92.7846 134.496 GPRESSURE: 44500 147.51 -100.983 -487.631 90.0158 355.706 39.3511 -483.655 99.0111 9.60396 PRESSAVG: 44500 115.472 43.4928 -7.7026 43.4928 4.25204 3.04934 -7.7026 3.04934 -6.85685 GPRESSAVG: 44500 114.837 44.2852 -7.76764 42.4006 3.18576 3.7259 -8.24162 2.70015 -8.26194 TIMING: 44500 CPU: 385.813, 0.00860136/step Wall: 385.813, 0.00860136/step, 0.132604 hours remaining, 3760.890625 MB of memory in use. ENERGY: 44500 1883.9418 10360.5892 6909.9941 74.5839 -67854.5115 -496.6876 0.0000 0.0000 21994.4319 -27127.6582 310.8624 -49122.0901 -27032.2354 311.4378 151.5012 170.9401 309985.2293 37.6222 36.5871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 391.11 LDB: ============== END OF LOAD BALANCING =============== 391.11 LDB: =============== DONE WITH MIGRATION ================ 391.111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 391.458 LDB: Largest compute 128 load 0.068417 is 22.8% of average load 0.299999 LDB: Average compute 0.010272 is 3.4% of average load 0.299999 LDB: TIME 391.461 LOAD: AVG 0.299999 MAX 0.334635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 391.463 LOAD: AVG 0.299999 MAX 0.334635 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 391.467 LOAD: AVG 0.299999 MAX 0.316428 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 391.47 LDB: =============== DONE WITH MIGRATION ================ 391.473 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 344.839 171.085 -234.498 171.085 27.7207 -449.244 -234.498 -449.244 814.367 GPRESSURE: 45000 283.75 131.4 -181.807 131.622 13.0921 -457.526 -155.896 -235.083 918.744 PRESSAVG: 45000 66.682 7.12755 -28.2948 7.12755 8.14807 57.9643 -28.2948 57.9643 4.0867 GPRESSAVG: 45000 68.0255 5.95687 -28.4424 9.32021 7.40892 58.9171 -24.7561 57.0575 5.17948 TIMING: 45000 CPU: 390.204, 0.00878299/step Wall: 390.204, 0.00878299/step, 0.134185 hours remaining, 3760.890625 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 1857.0304 10338.2454 6921.4561 87.0000 -67874.4673 -569.3905 0.0000 0.0000 22046.2212 -27193.9047 311.5944 -49240.1258 -27014.9243 310.7714 395.6419 405.1951 310780.5937 26.3056 26.8713 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 -559.509 -124.811 258.314 -124.811 -358.111 -19.7197 258.314 -19.7197 -177.735 GPRESSURE: 45500 -619.593 85.1505 325.183 -205.678 -388.787 19.2114 245.851 29.1396 7.72531 PRESSAVG: 45500 53.4412 -23.2466 -19.76 -23.2466 -146.889 18.7334 -19.76 18.7334 2.03916 GPRESSAVG: 45500 54.3867 -20.4788 -19.3482 -25.4052 -146.726 18.5437 -21.2172 18.0294 1.99435 TIMING: 45500 CPU: 394.473, 0.00853812/step Wall: 394.473, 0.00853812/step, 0.129258 hours remaining, 3760.890625 MB of memory in use. ENERGY: 45500 1920.3998 10333.6232 6853.8411 80.0427 -67995.8494 -479.6084 0.0000 0.0000 21993.9045 -27293.6465 310.8550 -49287.5510 -27157.7344 310.4599 -365.1182 -333.5515 310605.5305 -30.4694 -30.1151 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 -217.773 -6.87949 -346.342 -6.87949 -602.103 37.2587 -346.342 37.2587 -197.488 GPRESSURE: 46000 -92.9572 -79.8376 -283.575 182.525 -536.693 -17.2145 -251.096 76.7088 -265.143 PRESSAVG: 46000 59.9817 -68.3265 -41.4402 -68.3265 -79.7934 48.6265 -41.4402 48.6265 15.1918 GPRESSAVG: 46000 60.7831 -70.2858 -41.1533 -70.1017 -79.3803 48.1264 -41.6845 49.1289 15.0931 TIMING: 46000 CPU: 398.772, 0.00859744/step Wall: 398.772, 0.00859744/step, 0.128962 hours remaining, 3760.890625 MB of memory in use. ENERGY: 46000 1867.4016 10438.8413 6913.0772 96.3052 -67745.1029 -666.6223 0.0000 0.0000 21993.8603 -27102.2396 310.8544 -49096.0999 -26871.0611 310.7696 -339.1214 -298.2643 311018.6942 -1.5400 -1.1680 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 -64.1024 -75.2447 222.107 -75.2447 -378.295 60.7251 222.107 60.7251 -180.767 GPRESSURE: 46500 -34.001 -322.622 120.647 0.157032 -287.898 167.292 -202.133 -21.8542 -248.031 PRESSAVG: 46500 -59.5834 -49.2387 -21.1835 -49.2387 -112.724 30.9178 -21.1835 30.9178 1.65637 GPRESSAVG: 46500 -60.7631 -49.4449 -22.415 -48.442 -113.893 31.0505 -23.4304 30.0844 0.957012 TIMING: 46500 CPU: 403.075, 0.00860671/step Wall: 403.075, 0.00860671/step, 0.127905 hours remaining, 3760.890625 MB of memory in use. ENERGY: 46500 1848.6316 10353.3490 6924.2463 79.8658 -67717.3448 -618.2714 0.0000 0.0000 22054.0462 -27075.4773 311.7050 -49129.5235 -26919.2325 310.9528 -207.7214 -189.9767 311823.9609 -56.8837 -57.8997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 404.927 LDB: ============== END OF LOAD BALANCING =============== 404.927 LDB: =============== DONE WITH MIGRATION ================ 404.928 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 405.271 LDB: Largest compute 128 load 0.065293 is 21.8% of average load 0.299557 LDB: Average compute 0.010271 is 3.4% of average load 0.299557 LDB: TIME 405.273 LOAD: AVG 0.299557 MAX 0.324104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 405.276 LOAD: AVG 0.299557 MAX 0.324104 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 405.28 LOAD: AVG 0.299557 MAX 0.315911 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 405.283 LDB: =============== DONE WITH MIGRATION ================ 405.285 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 179.505 -284.81 -186.996 -284.81 -201.475 185.376 -186.996 185.376 1420.5 GPRESSURE: 47000 110.131 -373.635 -221.645 -197.793 -26.9312 112.885 25.1485 129.001 1375.97 PRESSAVG: 47000 -24.1253 -39.0445 -6.54622 -39.0445 -111.793 75.7228 -6.54622 75.7228 18.5921 GPRESSAVG: 47000 -24.945 -38.6149 -6.1468 -40.4248 -111.094 74.3521 -3.59305 75.0677 19.1115 TIMING: 47000 CPU: 407.353, 0.00855558/step Wall: 407.353, 0.00855558/step, 0.125957 hours remaining, 3760.890625 MB of memory in use. ENERGY: 47000 1798.1990 10394.4750 6898.2000 97.9217 -67714.9749 -521.5993 0.0000 0.0000 21785.1551 -27262.6235 307.9046 -49047.7785 -27125.1231 310.8064 466.1753 486.3898 310882.0941 -39.1088 -38.9758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 -545.129 -381.736 280.133 -381.736 251.29 11.561 280.133 11.561 -530.831 GPRESSURE: 47500 -405.826 -277.259 292.282 -236.691 145.38 155.467 60.3354 1.77229 -480.65 PRESSAVG: 47500 42.1484 -25.2508 -53.9997 -25.2508 -130.03 9.58065 -53.9997 9.58065 4.64731 GPRESSAVG: 47500 43.0092 -24.6038 -53.1575 -24.6377 -131.49 7.49961 -53.9009 10.3461 4.286 TIMING: 47500 CPU: 411.608, 0.00850902/step Wall: 411.608, 0.00850902/step, 0.12409 hours remaining, 3760.890625 MB of memory in use. ENERGY: 47500 1865.4365 10410.5563 6937.1744 86.8920 -67862.5918 -523.0981 0.0000 0.0000 21820.7200 -27264.9108 308.4072 -49085.6307 -27120.7255 310.6590 -274.8901 -247.0316 310420.1694 -27.7449 -28.0649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 25.4172 220.101 -254.365 220.101 -140.54 52.3508 -254.365 52.3508 784.262 GPRESSURE: 48000 95.0352 195.87 -303.18 316.238 -133.287 -102.342 -71.0207 68.5017 816.977 PRESSAVG: 48000 -29.8066 34.6662 -43.4337 34.6662 -1.57092 -8.44463 -43.4337 -8.44463 -8.74005 GPRESSAVG: 48000 -29.2809 33.2023 -41.7024 36.0265 -0.602244 -10.2273 -44.5276 -9.23061 -8.81446 TIMING: 48000 CPU: 415.933, 0.0086511/step Wall: 415.933, 0.0086511/step, 0.12496 hours remaining, 3760.890625 MB of memory in use. ENERGY: 48000 1908.0314 10322.3276 6939.9600 98.8036 -67753.8151 -627.4057 0.0000 0.0000 21978.7782 -27133.3199 310.6412 -49112.0981 -26945.0572 310.2152 223.0466 259.5750 310645.8600 -13.3725 -12.8992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 418.636 LDB: ============== END OF LOAD BALANCING =============== 418.636 LDB: =============== DONE WITH MIGRATION ================ 418.637 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 418.975 LDB: Largest compute 128 load 0.065834 is 22.1% of average load 0.298264 LDB: Average compute 0.010260 is 3.4% of average load 0.298264 LDB: TIME 418.977 LOAD: AVG 0.298264 MAX 0.323904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 418.98 LOAD: AVG 0.298264 MAX 0.323904 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 418.983 LOAD: AVG 0.298264 MAX 0.314554 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 418.985 LDB: =============== DONE WITH MIGRATION ================ 418.988 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 500.771 -93.0547 53.1748 -93.0547 397.58 86.1472 53.1748 86.1472 -325.708 GPRESSURE: 48500 538.088 -268.891 13.4747 43.364 403.207 215.763 -190.446 153.411 -310.158 PRESSAVG: 48500 10.1759 -8.49558 -18.2822 -8.49558 -72.9213 -25.3035 -18.2822 -25.3035 -15.0152 GPRESSAVG: 48500 10.1287 -9.17803 -19.2213 -7.47342 -75.2456 -23.8749 -18.9626 -25.6802 -13.2502 TIMING: 48500 CPU: 420.218, 0.00856907/step Wall: 420.218, 0.00856907/step, 0.122585 hours remaining, 3760.890625 MB of memory in use. ENERGY: 48500 1851.9563 10484.5881 6879.8934 90.6055 -67817.7894 -527.3518 0.0000 0.0000 21871.5486 -27166.5492 309.1256 -49038.0978 -27133.2541 311.5776 190.8812 210.3790 310619.6374 -25.9202 -26.1224 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 -392.962 7.78359 -83.3835 7.78359 179.872 189.139 -83.3835 189.139 -173.785 GPRESSURE: 49000 -310.792 -46.3887 -182.211 108.957 292.686 166.845 -181.382 43.2981 -185.056 PRESSAVG: 49000 -9.98917 22.3676 11.9346 22.3676 -10.2417 -1.26582 11.9346 -1.26582 2.69454 GPRESSAVG: 49000 -7.1717 23.1603 10.7297 21.8475 -11.5823 -2.22716 13.805 -0.146897 4.17108 TIMING: 49000 CPU: 424.607, 0.00877902/step Wall: 424.607, 0.00877903/step, 0.12437 hours remaining, 3760.890625 MB of memory in use. ENERGY: 49000 1835.2066 10256.4531 6860.6761 96.5444 -67684.6187 -769.7220 0.0000 0.0000 22188.1613 -27217.2991 313.6005 -49405.4604 -26939.7847 309.1406 -128.9582 -67.7208 310908.1977 -5.8455 -4.8610 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 419.105 -236.241 -265.618 -236.241 524.155 -36.5618 -265.618 -36.5618 1020.91 GPRESSURE: 49500 326.81 -215.374 -182.169 -217.981 529.296 -206.703 -176.843 45.0201 1132.97 PRESSAVG: 49500 80.9523 29.0483 32.065 29.0483 -1.98858 10.3522 32.065 10.3522 6.86858 GPRESSAVG: 49500 81.2705 29.0846 30.1389 28.2908 -1.61159 9.98797 35.2607 9.57252 5.97344 TIMING: 49500 CPU: 428.885, 0.00855554/step Wall: 428.885, 0.00855554/step, 0.120015 hours remaining, 3760.890625 MB of memory in use. ENERGY: 49500 1812.3808 10313.1360 6924.4108 80.4263 -68099.3094 -333.6287 0.0000 0.0000 21801.6039 -27500.9803 308.1371 -49302.5843 -27495.6607 310.5274 654.7227 663.0251 310698.5855 28.6108 28.5441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 432.44 LDB: ============== END OF LOAD BALANCING =============== 432.44 LDB: =============== DONE WITH MIGRATION ================ 432.441 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 432.78 LDB: Largest compute 128 load 0.068767 is 22.9% of average load 0.300011 LDB: Average compute 0.010254 is 3.4% of average load 0.300011 LDB: TIME 432.783 LOAD: AVG 0.300011 MAX 0.331945 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.89 MB LDB: TIME 432.785 LOAD: AVG 0.300011 MAX 0.331945 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: TIME 432.788 LOAD: AVG 0.300011 MAX 0.316464 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3760.89 MB LDB: ============== END OF LOAD BALANCING =============== 432.791 LDB: =============== DONE WITH MIGRATION ================ 432.793 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 -611.216 15.7073 -491.685 15.7073 -402.038 33.4677 -491.685 33.4677 -273.956 GPRESSURE: 50000 -583.923 120.759 -300.914 -177.725 -421.295 75.4241 -531.455 -121.79 -206.742 PRESSAVG: 50000 -38.5902 -40.899 -36.7108 -40.899 -61.0944 12.8478 -36.7108 12.8478 6.14066 GPRESSAVG: 50000 -39.2122 -39.5267 -36.8635 -41.6154 -61.7303 11.4443 -39.2879 12.8628 7.37043 TIMING: 50000 CPU: 433.177, 0.00858337/step Wall: 433.177, 0.00858337/step, 0.119213 hours remaining, 3760.890625 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 1846.2385 10413.5431 6923.9205 87.3517 -67509.2630 -812.5391 0.0000 0.0000 21794.8820 -27255.8663 308.0421 -49050.7483 -27174.2097 310.4558 -429.0700 -403.9866 312499.5630 -31.1813 -31.1907 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 -25.3824 35.2112 -82.2198 35.2112 -369.176 120.165 -82.2198 120.165 -139.68 GPRESSURE: 50500 123.245 26.0056 70.5944 205.998 -300.041 264.105 -123.32 -45.3149 -293.043 PRESSAVG: 50500 -50.3325 6.83671 -1.54231 6.83671 -39.546 26.227 -1.54231 26.227 15.1808 GPRESSAVG: 50500 -50.407 7.23744 -2.46423 6.55828 -39.3513 27.0294 -2.75249 24.2432 13.8924 TIMING: 50500 CPU: 437.864, 0.00937459/step Wall: 437.864, 0.00937459/step, 0.128901 hours remaining, 3760.890625 MB of memory in use. ENERGY: 50500 1795.6428 10328.2809 6942.5894 87.4750 -67845.1671 -602.5005 0.0000 0.0000 21979.9870 -27313.6926 310.6583 -49293.6796 -27080.3606 309.5732 -178.0795 -156.6131 311124.4800 -24.8992 -25.2886 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 -30.0217 -90.2521 -44.4407 -90.2521 -22.2352 -98.483 -44.4407 -98.483 337.773 GPRESSURE: 51000 106.576 -197.997 64.4255 -23.1679 -131.226 -123.637 -2.97062 -30.6536 316.335 PRESSAVG: 51000 -63.246 -8.86298 29.8915 -8.86298 -38.4568 5.88674 29.8915 5.88674 -10.3877 GPRESSAVG: 51000 -61.9065 -8.07875 28.1985 -7.17311 -40.2292 1.01666 27.8935 6.94119 -11.3534 TIMING: 51000 CPU: 442.165, 0.00860205/step Wall: 442.165, 0.00860205/step, 0.117083 hours remaining, 3766.890625 MB of memory in use. ENERGY: 51000 1852.2480 10318.7064 6872.1131 84.9352 -67819.7925 -574.6548 0.0000 0.0000 21841.3895 -27425.0550 308.6994 -49266.4446 -27351.2824 310.0883 95.1721 97.2284 310568.7022 -37.3635 -37.8297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 446.592 LDB: ============== END OF LOAD BALANCING =============== 446.593 LDB: =============== DONE WITH MIGRATION ================ 446.594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 446.939 LDB: Largest compute 128 load 0.064948 is 21.6% of average load 0.300964 LDB: Average compute 0.010286 is 3.4% of average load 0.300964 LDB: TIME 446.941 LOAD: AVG 0.300964 MAX 0.326226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.89 MB LDB: TIME 446.944 LOAD: AVG 0.300964 MAX 0.326226 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: TIME 446.948 LOAD: AVG 0.300964 MAX 0.317464 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: ============== END OF LOAD BALANCING =============== 446.951 LDB: =============== DONE WITH MIGRATION ================ 446.953 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 286.042 -94.481 38.6949 -94.481 -181.893 345.929 38.6949 345.929 -471.104 GPRESSURE: 51500 377.769 -64.007 -106.176 -161 -201.491 113.46 -22.358 271.573 -402.392 PRESSAVG: 51500 -72.1428 20.4551 -3.83505 20.4551 25.4275 -16.8456 -3.83505 -16.8456 11.2163 GPRESSAVG: 51500 -71.8937 20.3532 -5.63068 20.1132 24.6868 -18.0964 -3.4052 -17.0285 11.5335 TIMING: 51500 CPU: 446.504, 0.00867852/step Wall: 446.504, 0.00867852/step, 0.116919 hours remaining, 3766.890625 MB of memory in use. ENERGY: 51500 1904.3058 10311.8533 6828.0585 66.7542 -67678.8060 -729.1054 0.0000 0.0000 21964.6436 -27332.2960 310.4414 -49296.9396 -27160.4671 309.1050 -122.3185 -75.3715 310168.1851 -11.8330 -11.8911 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 -52.4423 311.72 231.628 311.72 -504.376 133.195 231.628 133.195 -133.524 GPRESSURE: 52000 -37.3092 411.727 200.741 95.8582 -429.19 120.714 247.235 237.989 -175.829 PRESSAVG: 52000 -41.7506 5.25921 4.69651 5.25921 67.8031 16.7677 4.69651 16.7677 -3.17784 GPRESSAVG: 52000 -42.1219 5.82938 2.67805 5.09094 68.003 18.164 1.86849 16.8091 -3.14807 TIMING: 52000 CPU: 450.782, 0.00855486/step Wall: 450.782, 0.00855486/step, 0.114065 hours remaining, 3766.890625 MB of memory in use. ENERGY: 52000 1867.3301 10401.7515 6841.3554 77.8443 -67684.1477 -703.2794 0.0000 0.0000 21864.7942 -27334.3516 309.0302 -49199.1458 -27260.7579 309.7844 -230.1142 -214.1096 310441.0848 7.6249 7.5777 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 200.732 -113.841 70.2377 -113.841 76.2305 41.2085 70.2377 41.2085 95.072 GPRESSURE: 52500 154.579 -348.765 7.25011 -212.285 134.095 13.141 -86.9523 -58.776 89.0942 PRESSAVG: 52500 -18.4926 45.5596 -12.3271 45.5596 62.751 85.6046 -12.3271 85.6046 8.59183 GPRESSAVG: 52500 -17.1726 43.9451 -14.4936 46.2082 64.712 83.9877 -9.52859 85.7961 8.61452 TIMING: 52500 CPU: 455.07, 0.00857598/step Wall: 455.07, 0.00857598/step, 0.113155 hours remaining, 3766.890625 MB of memory in use. ENERGY: 52500 1851.7371 10257.2711 6905.2491 76.9496 -68015.4201 -500.0550 0.0000 0.0000 21938.4669 -27485.8012 310.0714 -49424.2681 -27326.1034 309.8547 124.0115 125.9226 310264.7779 17.6168 18.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 460.345 LDB: ============== END OF LOAD BALANCING =============== 460.346 LDB: =============== DONE WITH MIGRATION ================ 460.347 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 460.696 LDB: Largest compute 128 load 0.064770 is 21.6% of average load 0.300493 LDB: Average compute 0.010258 is 3.4% of average load 0.300493 LDB: TIME 460.699 LOAD: AVG 0.300493 MAX 0.332307 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.89 MB LDB: TIME 460.701 LOAD: AVG 0.300493 MAX 0.332307 PROXIES: TOTAL 1118 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: TIME 460.707 LOAD: AVG 0.300493 MAX 0.316845 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: ============== END OF LOAD BALANCING =============== 460.709 LDB: =============== DONE WITH MIGRATION ================ 460.712 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 -392.355 8.8969 168.675 8.8969 -534.317 -282.87 168.675 -282.87 53.0564 GPRESSURE: 53000 -302.01 -97.0466 267.866 -218.794 -447.646 -127.029 177.113 -243.386 26.0305 PRESSAVG: 53000 45.3272 -22.0554 -9.23567 -22.0554 55.817 30.0405 -9.23567 30.0405 8.14366 GPRESSAVG: 53000 46.256 -22.1219 -9.03644 -22.6 55.4548 30.8343 -9.69699 29.4074 8.47908 TIMING: 53000 CPU: 459.405, 0.00867097/step Wall: 459.405, 0.00867097/step, 0.113204 hours remaining, 3766.890625 MB of memory in use. ENERGY: 53000 1899.5989 10401.9505 6813.3088 88.7390 -67545.2185 -750.5545 0.0000 0.0000 21996.1655 -27096.0104 310.8869 -49092.1758 -26907.0095 309.0838 -291.2055 -241.2085 310863.7983 36.4293 36.7300 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 148.33 -444.459 -24.4283 -444.459 83.6822 25.281 -24.4283 25.281 -572.64 GPRESSURE: 53500 178.352 -316.073 -7.49422 -454.259 86.0429 27.4874 101.385 344.274 -531.007 PRESSAVG: 53500 51.2888 -48.0506 36.2093 -48.0506 -37.1901 59.871 36.2093 59.871 -0.281434 GPRESSAVG: 53500 51.6927 -46.5995 35.2332 -48.2398 -35.3183 57.1355 38.9311 60.1777 0.651498 TIMING: 53500 CPU: 463.688, 0.00856576/step Wall: 463.688, 0.00856576/step, 0.110641 hours remaining, 3766.890625 MB of memory in use. ENERGY: 53500 1853.6286 10415.3085 6881.4725 82.1446 -67516.9555 -759.3751 0.0000 0.0000 21764.4200 -27279.3565 307.6115 -49043.7764 -27166.5503 310.7688 -113.5424 -88.8705 310742.5338 4.6058 5.6753 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 282.043 112.674 -40.6335 112.674 113.794 -57.0155 -40.6335 -57.0155 1069.45 GPRESSURE: 54000 199.816 -2.40488 126.261 114.124 306.194 -68.2085 47.8986 -191.545 966.796 PRESSAVG: 54000 -86.7003 -59.0454 -8.99857 -59.0454 -58.9159 31.0635 -8.99857 31.0635 5.77822 GPRESSAVG: 54000 -86.4243 -60.1418 -10.226 -55.9183 -58.0265 32.906 -10.266 28.1682 4.16494 TIMING: 54000 CPU: 468.012, 0.00864706/step Wall: 468.012, 0.00864706/step, 0.11049 hours remaining, 3766.890625 MB of memory in use. ENERGY: 54000 1837.5040 10418.2833 6874.1867 87.5271 -67794.6257 -578.4000 0.0000 0.0000 22115.1398 -27040.3848 312.5685 -49155.5246 -26820.5171 310.3286 488.4286 490.9353 310780.4106 -46.6127 -46.7619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 -448.518 140.719 93.9892 140.719 -139.76 -1.62735 93.9892 -1.62735 -458.412 GPRESSURE: 54500 -416.518 -31.0109 293.487 -40.3361 -13.5643 69.8625 273.983 6.79198 -490.398 PRESSAVG: 54500 -78.2212 -75.3922 24.8312 -75.3922 -5.09692 -17.0154 24.8312 -17.0154 16.8222 GPRESSAVG: 54500 -77.5379 -75.2255 22.8045 -73.8545 -5.18628 -15.2654 22.5071 -18.5804 15.764 TIMING: 54500 CPU: 472.444, 0.00886506/step Wall: 472.444, 0.00886506/step, 0.112045 hours remaining, 3766.890625 MB of memory in use. ENERGY: 54500 1843.7106 10375.8621 6882.8891 85.4885 -67250.8579 -913.2848 0.0000 0.0000 21968.8689 -27007.3236 310.5011 -48976.1925 -26851.8069 310.7597 -348.8967 -306.8270 311528.7300 -22.1653 -22.3201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 474.295 LDB: ============== END OF LOAD BALANCING =============== 474.295 LDB: =============== DONE WITH MIGRATION ================ 474.296 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 474.643 LDB: Largest compute 128 load 0.063308 is 21.1% of average load 0.299958 LDB: Average compute 0.010263 is 3.4% of average load 0.299958 LDB: TIME 474.645 LOAD: AVG 0.299958 MAX 0.331472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.89 MB LDB: TIME 474.648 LOAD: AVG 0.299958 MAX 0.331472 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: TIME 474.653 LOAD: AVG 0.299958 MAX 0.316423 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: ============== END OF LOAD BALANCING =============== 474.656 LDB: =============== DONE WITH MIGRATION ================ 474.658 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 -114.889 -171.266 -49.5145 -171.266 -174.049 -74.4374 -49.5145 -74.4374 -745.256 GPRESSURE: 55000 -128.32 -150.482 48.8184 -58.7134 -116.166 -17.8772 -27.7888 -163.778 -671.385 PRESSAVG: 55000 -49.8138 -48.692 16.8718 -48.692 -56.807 -4.01114 16.8718 -4.01114 0.23059 GPRESSAVG: 55000 -48.3935 -49.0094 17.5336 -48.8885 -57.8164 -5.08714 18.8201 -3.30428 1.17633 TIMING: 55000 CPU: 476.715, 0.00854173/step Wall: 476.715, 0.00854173/step, 0.106772 hours remaining, 3766.890625 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 1921.1331 10272.7694 6898.7815 91.8467 -67943.3589 -541.5832 0.0000 0.0000 21995.0447 -27305.3667 310.8711 -49300.4114 -27152.1101 311.0372 -344.7314 -305.2902 311336.1703 -35.4634 -35.0112 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 282.182 -12.0481 -277.605 -12.0481 215.916 188.073 -277.605 188.073 -90.3647 GPRESSURE: 55500 147.194 1.18626 -210.769 -24.277 332.184 131.736 -40.8525 219.954 9.59722 PRESSAVG: 55500 -11.2251 -41.4669 13.2773 -41.4669 -10.557 -2.61848 13.2773 -2.61848 -19.642 GPRESSAVG: 55500 -10.2611 -41.7466 12.7319 -41.9908 -10.8643 -2.78166 14.3899 -3.44471 -19.4963 TIMING: 55500 CPU: 480.976, 0.00852205/step Wall: 480.976, 0.00852205/step, 0.105342 hours remaining, 3766.890625 MB of memory in use. ENERGY: 55500 1897.8027 10350.6784 6864.2380 83.1821 -67609.0994 -693.7668 0.0000 0.0000 21837.8862 -27269.0789 308.6499 -49106.9651 -27099.1291 309.0367 135.9109 162.9916 310760.3334 -13.8080 -13.5406 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 -521.435 -42.8585 145.681 -42.8585 -276.285 284.645 145.681 284.645 -355.224 GPRESSURE: 56000 -395.345 -93.5663 106.894 17.637 -292.93 337.152 75.0955 214.565 -324.507 PRESSAVG: 56000 -44.9304 -63.9482 -2.07083 -63.9482 -78.3441 -36.7709 -2.07083 -36.7709 -12.3061 GPRESSAVG: 56000 -43.4538 -63.8637 -2.24501 -64.5599 -78.1787 -35.3093 -0.609754 -38.7923 -11.3372 TIMING: 56000 CPU: 485.408, 0.00886399/step Wall: 485.408, 0.00886399/step, 0.108338 hours remaining, 3766.890625 MB of memory in use. ENERGY: 56000 1881.1981 10356.5817 6911.5471 83.1518 -67822.4439 -708.9560 0.0000 0.0000 21733.3767 -27565.5446 307.1728 -49298.9213 -27478.3629 309.9297 -384.3146 -337.5938 310357.1909 -45.1936 -44.3233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 488.107 LDB: ============== END OF LOAD BALANCING =============== 488.107 LDB: =============== DONE WITH MIGRATION ================ 488.109 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 488.446 LDB: Largest compute 128 load 0.057374 is 19.1% of average load 0.300654 LDB: Average compute 0.010287 is 3.4% of average load 0.300654 LDB: TIME 488.449 LOAD: AVG 0.300654 MAX 0.326754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.89 MB LDB: TIME 488.452 LOAD: AVG 0.300654 MAX 0.326754 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: TIME 488.455 LOAD: AVG 0.300654 MAX 0.317139 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: ============== END OF LOAD BALANCING =============== 488.457 LDB: =============== DONE WITH MIGRATION ================ 488.46 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 141.318 87.8538 459.199 87.8538 -301.42 -79.7175 459.199 -79.7175 -503.429 GPRESSURE: 56500 22.8962 -64.8854 386.291 92.4391 -223.931 -164.295 374.83 -128.545 -376.19 PRESSAVG: 56500 -52.2885 -30.7739 -27.9645 -30.7739 -81.8568 -56.6159 -27.9645 -56.6159 -6.28563 GPRESSAVG: 56500 -52.7921 -31.2155 -26.4289 -30.665 -82.8044 -55.6392 -26.7131 -57.7985 -6.3473 TIMING: 56500 CPU: 489.667, 0.00851751/step Wall: 489.667, 0.00851751/step, 0.10292 hours remaining, 3766.890625 MB of memory in use. ENERGY: 56500 1861.4420 10258.0747 6894.2730 75.2486 -67331.9075 -816.5109 0.0000 0.0000 21908.1009 -27151.2792 309.6423 -49059.3801 -26900.8126 308.4597 -221.1769 -192.4082 310292.1709 -46.8103 -47.3146 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 -69.9589 -12.5745 258.172 -12.5745 253.329 -186.32 258.172 -186.32 -369.787 GPRESSURE: 57000 -19.6382 -215.742 384.558 56.3565 293.767 -169.205 232.784 -155.426 -315.846 PRESSAVG: 57000 -86.4651 3.63585 -45.0039 3.63585 -65.5038 -43.7736 -45.0039 -43.7736 3.27723 GPRESSAVG: 57000 -87.3973 1.91622 -43.8207 5.3452 -66.0963 -44.6207 -45.0092 -40.5759 3.67889 TIMING: 57000 CPU: 493.996, 0.0086591/step Wall: 493.996, 0.0086591/step, 0.103428 hours remaining, 3766.890625 MB of memory in use. ENERGY: 57000 1845.2612 10379.0494 6850.6145 100.0915 -67638.1403 -604.4449 0.0000 0.0000 22005.6554 -27061.9132 311.0211 -49067.5686 -26814.5111 309.5178 -62.1389 -13.9055 310545.5508 -49.5639 -49.9382 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 249.796 -638.312 26.878 -638.312 154.429 152.836 26.878 152.836 -110.727 GPRESSURE: 57500 320.361 -746.464 113.326 -461.031 73.1388 54.7668 271.416 -76.2246 -56.6509 PRESSAVG: 57500 -23.2796 -42.8384 43.6462 -42.8384 35.9035 -12.7449 43.6462 -12.7449 18.8108 GPRESSAVG: 57500 -21.3882 -43.8798 42.1266 -40.8244 34.6557 -13.1575 45.7391 -12.3104 18.0204 TIMING: 57500 CPU: 498.268, 0.00854233/step Wall: 498.268, 0.00854233/step, 0.100847 hours remaining, 3766.890625 MB of memory in use. ENERGY: 57500 1866.4911 10458.6734 6899.7401 87.7362 -67681.6961 -612.8860 0.0000 0.0000 21861.0268 -27120.9145 308.9769 -48981.9413 -27100.3512 312.0618 97.8328 112.2829 309248.1409 10.4782 10.4293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 501.827 LDB: ============== END OF LOAD BALANCING =============== 501.827 LDB: =============== DONE WITH MIGRATION ================ 501.828 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 502.17 LDB: Largest compute 128 load 0.065964 is 21.9% of average load 0.301571 LDB: Average compute 0.010277 is 3.4% of average load 0.301571 LDB: TIME 502.173 LOAD: AVG 0.301571 MAX 0.327891 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.89 MB LDB: TIME 502.176 LOAD: AVG 0.301571 MAX 0.327891 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: TIME 502.179 LOAD: AVG 0.301571 MAX 0.317981 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: ============== END OF LOAD BALANCING =============== 502.182 LDB: =============== DONE WITH MIGRATION ================ 502.184 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 444.527 252.344 -350.268 252.344 299.352 12.8134 -350.268 12.8134 352.786 GPRESSURE: 58000 465.211 11.4266 -394.758 226.374 301.69 3.81619 -303.278 -10.2013 322.069 PRESSAVG: 58000 109.075 31.1457 36.0791 31.1457 120.221 28.8069 36.0791 28.8069 -7.23529 GPRESSAVG: 58000 109.1 31.2961 35.1881 31.523 119.537 29.8213 36.5576 28.6958 -6.74433 TIMING: 58000 CPU: 502.581, 0.0086266/step Wall: 502.581, 0.0086266/step, 0.100644 hours remaining, 3766.890625 MB of memory in use. ENERGY: 58000 1822.8910 10385.7373 6899.5296 83.7722 -67911.2928 -561.9070 0.0000 0.0000 21957.5417 -27323.7280 310.3410 -49281.2697 -27231.0062 310.9166 365.5549 362.9899 309266.7728 74.0200 73.9642 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 -34.3058 28.6461 7.50497 28.6461 250.309 -259.484 7.50497 -259.484 55.5029 GPRESSURE: 58500 64.6282 80.451 78.9093 32.3653 280.696 -301.78 -160.508 -102.539 -40.2062 PRESSAVG: 58500 8.75255 -21.0074 24.7778 -21.0074 62.2526 -29.3235 24.7778 -29.3235 -1.62557 GPRESSAVG: 58500 11.5761 -23.7385 23.9764 -19.5343 60.9726 -29.4688 25.9292 -27.3538 -1.32881 TIMING: 58500 CPU: 506.957, 0.00875303/step Wall: 506.957, 0.00875303/step, 0.100903 hours remaining, 3766.890625 MB of memory in use. ENERGY: 58500 1858.5177 10265.1721 6854.0686 78.5549 -67861.3223 -759.8151 0.0000 0.0000 22027.2211 -27537.6030 311.3259 -49564.8241 -27343.9020 309.2802 90.5022 101.7060 309430.2015 23.1265 23.7400 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 -362.666 153.89 -116.709 153.89 0.985057 113.556 -116.709 113.556 -380.053 GPRESSURE: 59000 -289.992 243.437 -126.838 250.425 5.25551 182.831 58.2203 8.37862 -391.049 PRESSAVG: 59000 -95.8979 -39.2413 -18.3028 -39.2413 -69.0279 -4.65057 -18.3028 -4.65057 -14.6113 GPRESSAVG: 59000 -98.3254 -40.0129 -17.62 -39.2993 -71.051 -7.41776 -18.8414 -3.9561 -13.5192 TIMING: 59000 CPU: 511.245, 0.00857582/step Wall: 511.245, 0.00857582/step, 0.0976691 hours remaining, 3766.890625 MB of memory in use. ENERGY: 59000 1927.8732 10462.5491 6879.3275 86.1485 -67839.4556 -655.8517 0.0000 0.0000 21871.2747 -27268.1343 309.1218 -49139.4090 -27104.2865 309.6308 -247.2446 -225.2618 311363.8780 -59.8457 -60.9652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 515.646 LDB: ============== END OF LOAD BALANCING =============== 515.646 LDB: =============== DONE WITH MIGRATION ================ 515.647 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 515.988 LDB: Largest compute 128 load 0.062523 is 20.8% of average load 0.299912 LDB: Average compute 0.010247 is 3.4% of average load 0.299912 LDB: TIME 515.992 LOAD: AVG 0.299912 MAX 0.326855 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.89 MB LDB: TIME 515.994 LOAD: AVG 0.299912 MAX 0.326855 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: TIME 515.997 LOAD: AVG 0.299912 MAX 0.316345 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: ============== END OF LOAD BALANCING =============== 516 LDB: =============== DONE WITH MIGRATION ================ 516.002 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 474.377 44.1241 0.286447 44.1241 348.192 -183.401 0.286447 -183.401 422.354 GPRESSURE: 59500 594.118 162.599 95.5065 -111.787 315.8 -235.437 -63.2847 -236.097 371.735 PRESSAVG: 59500 32.9807 -14.219 -64.6251 -14.219 -31.234 2.32984 -64.6251 2.32984 2.1847 GPRESSAVG: 59500 33.9552 -13.576 -63.8332 -15.9893 -30.7506 -0.734305 -67.1053 1.5527 3.16723 TIMING: 59500 CPU: 515.549, 0.00860758/step Wall: 515.549, 0.00860758/step, 0.0968353 hours remaining, 3766.890625 MB of memory in use. ENERGY: 59500 1822.8775 10448.7146 6890.8521 85.3794 -67742.2534 -673.5675 0.0000 0.0000 21946.8324 -27221.1649 310.1897 -49167.9973 -27043.4817 310.5021 414.9743 427.2178 310369.7077 1.3104 2.1240 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 -72.3268 64.0904 -33.9778 64.0904 -250.849 286.626 -33.9778 286.626 379.515 GPRESSURE: 60000 -106.204 42.8593 112.682 0.924434 -167.504 259.564 -327.777 289.542 404.465 PRESSAVG: 60000 17.5855 19.4282 -64.8164 19.4282 35.5541 17.4341 -64.8164 17.4341 2.47412 GPRESSAVG: 60000 17.3311 21.9153 -63.1596 17.6548 35.5522 17.0773 -66.6798 18.1579 0.0403404 TIMING: 60000 CPU: 519.828, 0.00855822/step Wall: 519.828, 0.00855822/step, 0.0950913 hours remaining, 3766.890625 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 1838.2349 10144.1713 6901.0005 91.3218 -67795.3689 -738.0793 0.0000 0.0000 21939.9078 -27618.8120 310.0918 -49558.7197 -27363.9125 309.5597 18.7797 43.5858 308765.4639 18.5379 17.6412 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 -286.099 -111.128 -89.466 -111.128 443.788 33.5973 -89.466 33.5973 -1076.75 GPRESSURE: 60500 -226.578 -90.2928 -6.61075 -68.0295 349.442 58.1567 -0.619431 -124.28 -986.595 PRESSAVG: 60500 -45.5945 6.49357 43.3952 6.49357 -16.8935 -25.2027 43.3952 -25.2027 -0.933607 GPRESSAVG: 60500 -43.3178 7.59854 46.2276 4.98613 -17.595 -25.6877 46.1351 -22.647 -1.56661 TIMING: 60500 CPU: 524.117, 0.00857861/step Wall: 524.117, 0.00857861/step, 0.0941264 hours remaining, 3766.890625 MB of memory in use. ENERGY: 60500 1843.6667 10253.3231 6876.2202 83.9809 -67666.1030 -785.9731 0.0000 0.0000 21934.0178 -27460.8675 310.0086 -49394.8853 -27250.1444 309.3092 -306.3524 -287.9104 308710.5025 -21.1406 -20.8265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 529.403 LDB: ============== END OF LOAD BALANCING =============== 529.403 LDB: =============== DONE WITH MIGRATION ================ 529.404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 529.749 LDB: Largest compute 128 load 0.065714 is 21.8% of average load 0.301304 LDB: Average compute 0.010317 is 3.4% of average load 0.301304 LDB: TIME 529.753 LOAD: AVG 0.301304 MAX 0.332275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.89 MB LDB: TIME 529.755 LOAD: AVG 0.301304 MAX 0.332275 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: TIME 529.758 LOAD: AVG 0.301304 MAX 0.317832 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: ============== END OF LOAD BALANCING =============== 529.761 LDB: =============== DONE WITH MIGRATION ================ 529.764 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 -44.0046 9.28097 -329.364 9.28097 -247.786 212.405 -329.364 212.405 -9.31541 GPRESSURE: 61000 140.753 -166.293 -358.87 30.9445 -144.532 329.226 -401.017 231.829 -217.665 PRESSAVG: 61000 -24.0212 44.414 56.879 44.414 44.3389 35.8126 56.879 35.8126 1.10319 GPRESSAVG: 61000 -24.3653 43.855 54.0923 42.5035 44.5404 35.0346 58.6518 36.875 -0.258776 TIMING: 61000 CPU: 528.526, 0.00881631/step Wall: 528.526, 0.00881631/step, 0.0955101 hours remaining, 3766.890625 MB of memory in use. ENERGY: 61000 1865.5497 10331.6776 6890.7298 87.2840 -67859.7806 -742.1466 0.0000 0.0000 21942.4326 -27484.2534 310.1275 -49426.6861 -27351.4121 309.2484 -100.3687 -73.8150 308818.9643 7.1403 6.6388 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 -423.868 -170.003 219.068 -170.003 -32.9822 137.243 219.068 137.243 -455.531 GPRESSURE: 61500 -388.937 5.90983 204.126 -99.6563 -103.613 89.5598 236.059 -26.3808 -370.872 PRESSAVG: 61500 23.7892 -37.5806 13.6605 -37.5806 24.3659 1.51566 13.6605 1.51566 -4.51782 GPRESSAVG: 61500 23.5074 -38.1659 16.0192 -35.9078 23.6971 3.0781 12.7416 0.933849 -4.3843 TIMING: 61500 CPU: 532.79, 0.00852835/step Wall: 532.79, 0.00852835/step, 0.091206 hours remaining, 3766.890625 MB of memory in use. ENERGY: 61500 1857.9006 10355.2340 6882.4677 84.9818 -67568.2060 -792.5861 0.0000 0.0000 21742.0639 -27438.1443 307.2955 -49180.2081 -27357.5999 310.0728 -304.1273 -287.8075 310062.8817 14.5457 14.2734 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 -101.326 -247.776 -191.462 -247.776 -132.479 -63.4378 -191.462 -63.4378 158.975 GPRESSURE: 62000 10.9626 -267.712 -203.002 -250.472 -180.72 -59.363 -52.55 281.842 123.935 PRESSAVG: 62000 6.7936 -48.7972 40.3237 -48.7972 -61.7046 -4.67141 40.3237 -4.67141 -4.9554 GPRESSAVG: 62000 6.43524 -48.3914 39.5495 -50.1784 -61.0631 -6.71953 40.1199 -4.39775 -5.91391 TIMING: 62000 CPU: 537.047, 0.00851415/step Wall: 537.047, 0.00851415/step, 0.0898716 hours remaining, 3766.890625 MB of memory in use. ENERGY: 62000 1921.0481 10412.6580 6852.7279 80.6048 -67657.3711 -734.3923 0.0000 0.0000 21807.9069 -27316.8176 308.2262 -49124.7245 -27117.5710 310.0641 -24.9437 -15.2741 310145.1536 -19.9555 -20.1806 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 -282.214 249.659 0.260911 249.659 338.738 -4.60008 0.260911 -4.60008 503.541 GPRESSURE: 62500 -153.132 71.6316 -47.9378 121.639 308.054 -95.4135 -12.3528 131.538 549.36 PRESSAVG: 62500 -60.4972 -77.0672 6.27753 -77.0672 0.759996 -22.2046 6.27753 -22.2046 12.695 GPRESSAVG: 62500 -60.851 -77.9782 4.75883 -74.6289 1.68712 -21.3301 6.48287 -21.5389 12.0854 TIMING: 62500 CPU: 541.487, 0.00887996/step Wall: 541.487, 0.00887996/step, 0.0924996 hours remaining, 3766.890625 MB of memory in use. ENERGY: 62500 1849.6189 10353.2114 6920.1225 69.7990 -67907.2591 -467.0369 0.0000 0.0000 21952.9414 -27228.6028 310.2760 -49181.5442 -26997.6082 309.8587 186.6883 234.7607 310128.1897 -15.6807 -15.6928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 543.338 LDB: ============== END OF LOAD BALANCING =============== 543.339 LDB: =============== DONE WITH MIGRATION ================ 543.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 543.681 LDB: Largest compute 128 load 0.062723 is 20.8% of average load 0.301290 LDB: Average compute 0.010267 is 3.4% of average load 0.301290 LDB: TIME 543.684 LOAD: AVG 0.30129 MAX 0.328737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.89 MB LDB: TIME 543.686 LOAD: AVG 0.30129 MAX 0.328737 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: TIME 543.689 LOAD: AVG 0.30129 MAX 0.317755 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: ============== END OF LOAD BALANCING =============== 543.692 LDB: =============== DONE WITH MIGRATION ================ 543.694 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 -87.3788 -19.5404 338.462 -19.5404 187.988 -297.736 338.462 -297.736 -816.635 GPRESSURE: 63000 -145.751 91.4209 167.455 69.6127 275.072 -314.691 347.187 -181.467 -703.992 PRESSAVG: 63000 -5.02319 -64.5731 -12.7197 -64.5731 61.0988 44.514 -12.7197 44.514 -5.48456 GPRESSAVG: 63000 -6.35487 -60.4388 -12.5427 -66.6623 62.35 44.2925 -12.1972 43.1863 -6.58518 TIMING: 63000 CPU: 545.752, 0.00853113/step Wall: 545.752, 0.00853113/step, 0.0876811 hours remaining, 3766.890625 MB of memory in use. ENERGY: 63000 1904.2087 10386.5096 6950.4792 98.6148 -67936.8091 -579.8692 0.0000 0.0000 21912.2688 -27264.5972 309.7012 -49176.8660 -27061.2700 311.2538 -238.6752 -191.5571 310689.0016 16.8637 16.4700 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 -915.707 -65.6443 206.176 -65.6443 -276.196 200.673 206.176 200.673 -571.067 GPRESSURE: 63500 -666.909 -124.665 160.559 -146.973 -424.153 -25.0905 199.521 352.029 -580.701 PRESSAVG: 63500 63.0302 -73.8995 36.0026 -73.8995 34.9606 67.0274 36.0026 67.0274 -1.14238 GPRESSAVG: 63500 62.6084 -73.6683 36.9295 -75.0169 35.2921 65.1057 36.3639 68.7683 -0.722454 TIMING: 63500 CPU: 549.989, 0.00847305/step Wall: 549.989, 0.00847305/step, 0.0859073 hours remaining, 3766.890625 MB of memory in use. ENERGY: 63500 1890.4137 10359.2468 6945.0813 91.9410 -67717.6116 -854.7740 0.0000 0.0000 21914.0187 -27371.6841 309.7259 -49285.7029 -27197.5164 310.2751 -587.6566 -557.2542 311366.5096 32.2828 32.3927 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 -618.08 -60.9317 42.6427 -60.9317 77.1591 -236.189 42.6427 -236.189 -250.347 GPRESSURE: 64000 -610.778 -27.1845 -63.4524 -34.4978 124.554 -318.84 178.458 -278.514 -288.369 PRESSAVG: 64000 -32.9916 -73.2135 12.7368 -73.2135 -33.1305 -32.8064 12.7368 -32.8064 6.62746 GPRESSAVG: 64000 -34.3151 -75.8062 12.9577 -71.4502 -33.5465 -31.6553 14.3844 -31.3977 6.05298 TIMING: 64000 CPU: 554.24, 0.00850239/step Wall: 554.24, 0.00850239/step, 0.0850239 hours remaining, 3766.890625 MB of memory in use. ENERGY: 64000 1852.7740 10411.9539 6901.1789 82.6071 -68027.9236 -636.2712 0.0000 0.0000 21814.9935 -27600.6874 308.3263 -49415.6809 -27483.4373 309.5306 -263.7560 -258.1975 310670.2696 -19.8315 -20.6029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 556.941 LDB: ============== END OF LOAD BALANCING =============== 556.941 LDB: =============== DONE WITH MIGRATION ================ 556.942 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 557.283 LDB: Largest compute 128 load 0.069876 is 23.2% of average load 0.301069 LDB: Average compute 0.010247 is 3.4% of average load 0.301069 LDB: TIME 557.285 LOAD: AVG 0.301069 MAX 0.327686 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.89 MB LDB: TIME 557.288 LOAD: AVG 0.301069 MAX 0.327686 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: TIME 557.291 LOAD: AVG 0.301069 MAX 0.317635 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.89 MB LDB: ============== END OF LOAD BALANCING =============== 557.293 LDB: =============== DONE WITH MIGRATION ================ 557.296 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 -653.839 11.8082 -487.37 11.8082 -537.436 -162.557 -487.37 -162.557 -156.874 GPRESSURE: 64500 -443.005 -12.2703 -486.628 -36.4449 -489.239 -87.3 -386.833 -111.822 -375.36 PRESSAVG: 64500 -109.374 -52.7315 15.0169 -52.7315 -29.7365 50.4023 15.0169 50.4023 23.9482 GPRESSAVG: 64500 -108.892 -52.6779 12.8064 -52.3708 -32.1973 49.6132 16.148 50.5981 23.515 TIMING: 64500 CPU: 558.512, 0.00854288/step Wall: 558.512, 0.00854288/step, 0.0842423 hours remaining, 3772.890625 MB of memory in use. ENERGY: 64500 1829.0973 10271.1788 6859.1032 69.2939 -67646.6711 -620.6218 0.0000 0.0000 21838.7093 -27399.9104 308.6615 -49238.6197 -27257.1503 308.9083 -449.3828 -435.8680 311920.5393 -38.3876 -39.1916 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 152.958 -20.0605 -10.351 -20.0605 99.4348 241.842 -10.351 241.842 269.541 GPRESSURE: 65000 218.903 98.5492 73.6125 -204.864 95.5542 256.868 52.6835 1.0177 290.311 PRESSAVG: 65000 -102.407 23.1306 -6.40273 23.1306 -8.53006 33.7493 -6.40273 33.7493 1.8542 GPRESSAVG: 65000 -100.737 20.7433 -6.53572 27.0875 -5.92176 34.4964 -5.17356 32.2258 0.0410344 TIMING: 65000 CPU: 562.76, 0.00849701/step Wall: 562.76, 0.00849701/step, 0.0826099 hours remaining, 3772.890625 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 1839.8161 10319.3017 6876.8447 89.3862 -67663.4993 -617.6413 0.0000 0.0000 21594.5905 -27561.2014 305.2112 -49155.7919 -27539.6296 309.1340 173.9780 201.5895 311475.2622 -36.3609 -35.5392 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 -220.658 2.87207 -13.5864 2.87207 483.443 296.955 -13.5864 296.955 -205.347 GPRESSURE: 65500 -162.836 -139.922 57.4436 115.256 416.634 611.732 260.01 263.419 -246.25 PRESSAVG: 65500 -207.687 -27.1059 2.02227 -27.1059 -30.8032 30.7688 2.02227 30.7688 -3.64869 GPRESSAVG: 65500 -207.525 -29.3435 0.756964 -27.0937 -29.4128 32.1234 2.18412 31.6563 -4.32694 TIMING: 65500 CPU: 567.013, 0.00850636/step Wall: 567.013, 0.00850636/step, 0.0815193 hours remaining, 3772.890625 MB of memory in use. ENERGY: 65500 1836.1896 10270.5390 6843.7862 88.1251 -68023.1001 -441.8174 0.0000 0.0000 21943.2055 -27483.0721 310.1384 -49426.2776 -27306.7271 308.0618 19.1462 2.5163 311257.9736 -80.7131 -80.4214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 570.585 LDB: ============== END OF LOAD BALANCING =============== 570.585 LDB: =============== DONE WITH MIGRATION ================ 570.586 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 570.929 LDB: Largest compute 128 load 0.059372 is 19.7% of average load 0.300743 LDB: Average compute 0.010284 is 3.4% of average load 0.300743 LDB: TIME 570.932 LOAD: AVG 0.300743 MAX 0.329034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.89 MB LDB: TIME 570.934 LOAD: AVG 0.300743 MAX 0.329034 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3772.89 MB LDB: TIME 570.937 LOAD: AVG 0.300743 MAX 0.317246 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3772.89 MB LDB: ============== END OF LOAD BALANCING =============== 570.94 LDB: =============== DONE WITH MIGRATION ================ 570.943 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 -542.94 218.644 -441.896 218.644 184.196 -168.861 -441.896 -168.861 452.633 GPRESSURE: 66000 -525.986 59.4739 -430.131 250.962 151.289 -4.70304 -354.602 -177.731 517.172 PRESSAVG: 66000 -161.821 -66.0356 -6.59933 -66.0356 31.389 -17.6599 -6.59933 -17.6599 -15.9965 GPRESSAVG: 66000 -162.29 -68.0618 -6.9133 -66.406 30.9281 -19.2022 -6.87888 -16.6505 -17.4681 TIMING: 66000 CPU: 571.325, 0.00862432/step Wall: 571.325, 0.00862432/step, 0.0814519 hours remaining, 3772.890625 MB of memory in use. ENERGY: 66000 1926.6384 10365.7103 6862.0007 88.7561 -67873.8235 -672.5073 0.0000 0.0000 21737.6925 -27565.5328 307.2338 -49303.2253 -27362.2623 308.6118 31.2963 47.4916 309989.4046 -48.8094 -49.6099 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 -673.295 43.3517 -251.806 43.3517 379.505 -131.283 -251.806 -131.283 270.478 GPRESSURE: 66500 -455.8 135.909 -293.72 89.2895 228.522 17.99 70.1881 -58.3272 299.283 PRESSAVG: 66500 -234.402 10.3378 50.1186 10.3378 -77.7298 47.0701 50.1186 47.0701 11.1695 GPRESSAVG: 66500 -234.422 13.3886 49.5645 8.57749 -78.03 45.7698 51.749 46.7235 12.49 TIMING: 66500 CPU: 575.569, 0.00848693/step Wall: 575.569, 0.00848693/step, 0.0789756 hours remaining, 3772.890625 MB of memory in use. ENERGY: 66500 1832.5474 10219.5693 6851.1520 86.2400 -67858.6810 -694.5134 0.0000 0.0000 22043.7967 -27519.8890 311.5601 -49563.6857 -27244.0409 307.8734 -7.7709 24.0016 310104.4972 -100.3207 -99.9874 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 426.809 -33.0265 462.277 -33.0265 438.423 -128.389 462.277 -128.389 425.3 GPRESSURE: 67000 520.582 -188.832 476.886 -179.7 530.584 -104.284 206.392 -46.2587 243.462 PRESSAVG: 67000 -153.394 19.8581 91.9276 19.8581 -27.1972 2.86978 91.9276 2.86978 24.4231 GPRESSAVG: 67000 -152.778 20.008 93.1797 20.1959 -27.6083 3.60126 90.6911 3.56149 24.0538 TIMING: 67000 CPU: 579.829, 0.00851966/step Wall: 579.829, 0.00851966/step, 0.0780969 hours remaining, 3772.890625 MB of memory in use. ENERGY: 67000 1909.0440 10354.3940 6877.9192 89.1270 -67996.7819 -563.8158 0.0000 0.0000 21988.5186 -27341.5949 310.7789 -49330.1135 -27110.5104 307.7258 430.1773 431.5428 310010.8758 -52.0559 -52.1109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 584.203 LDB: ============== END OF LOAD BALANCING =============== 584.203 LDB: =============== DONE WITH MIGRATION ================ 584.204 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 584.543 LDB: Largest compute 128 load 0.064342 is 21.3% of average load 0.301996 LDB: Average compute 0.010288 is 3.4% of average load 0.301996 LDB: TIME 584.546 LOAD: AVG 0.301996 MAX 0.329868 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.89 MB LDB: TIME 584.548 LOAD: AVG 0.301996 MAX 0.329868 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3772.89 MB LDB: TIME 584.55 LOAD: AVG 0.301996 MAX 0.318218 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3772.89 MB LDB: ============== END OF LOAD BALANCING =============== 584.553 LDB: =============== DONE WITH MIGRATION ================ 584.556 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 723.101 -40.4218 -340.781 -40.4218 61.1418 -129.533 -340.781 -129.533 804.587 GPRESSURE: 67500 795.354 -122.362 -234.933 -31.4854 44.1306 40.323 -396.301 -122.511 790.804 PRESSAVG: 67500 -103.98 1.88526 -25.3954 1.88526 -60.8819 -9.8938 -25.3954 -9.8938 6.51172 GPRESSAVG: 67500 -102.949 3.58766 -23.8188 1.9121 -59.9252 -9.09082 -25.4521 -10.4147 5.08389 TIMING: 67500 CPU: 584.076, 0.00849393/step Wall: 584.076, 0.00849393/step, 0.0766813 hours remaining, 3772.890625 MB of memory in use. ENERGY: 67500 1823.8155 10392.1879 6838.1037 78.0607 -68013.6821 -456.0156 0.0000 0.0000 22136.7477 -27200.7823 312.8739 -49337.5300 -26964.8665 309.3930 529.6100 543.4298 309602.0215 -52.7835 -52.5967 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 -240.823 221.384 636.994 221.384 -356.929 233.116 636.994 233.116 -586.925 GPRESSURE: 68000 -208.916 114.278 533.962 67.294 -352.329 153.874 710.289 130.394 -508.731 PRESSAVG: 68000 16.2326 56.3583 24.0363 56.3583 57.7295 47.0742 24.0363 47.0742 13.8072 GPRESSAVG: 68000 16.6445 55.7577 24.4161 54.3281 57.2841 47.4694 21.109 44.3909 12.0169 TIMING: 68000 CPU: 588.404, 0.00865639/step Wall: 588.404, 0.00865639/step, 0.0769457 hours remaining, 3772.890625 MB of memory in use. ENERGY: 68000 1857.5445 10458.7643 6816.9985 93.7677 -67843.6978 -755.9881 0.0000 0.0000 21940.3073 -27432.3035 310.0975 -49372.6108 -27389.8181 311.5793 -394.8925 -356.6584 309432.5679 29.2564 28.6485 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 -9.63605 -4.69587 -35.1363 -4.69587 -281.482 -138.321 -35.1363 -138.321 -144.436 GPRESSURE: 68500 227.819 174.569 102.099 -187.78 -353.347 -178.685 40.9868 -11.2906 -210.317 PRESSAVG: 68500 17.1661 18.2561 44.9824 18.2561 -17.1613 31.8659 44.9824 31.8659 -1.19183 GPRESSAVG: 68500 18.1334 18.0341 45.2761 17.2146 -17.0097 30.8583 44.8833 33.7688 -0.56555 TIMING: 68500 CPU: 592.674, 0.0085395/step Wall: 592.674, 0.0085395/step, 0.0747206 hours remaining, 3772.890625 MB of memory in use. ENERGY: 68500 1891.9015 10368.8875 6904.3211 87.2464 -67459.9857 -828.1911 0.0000 0.0000 21907.4806 -27128.3397 309.6335 -49035.8203 -26969.5812 310.9195 -145.1849 -111.9483 309936.9849 -0.3957 0.1861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 597.903 LDB: ============== END OF LOAD BALANCING =============== 597.903 LDB: =============== DONE WITH MIGRATION ================ 597.904 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 598.243 LDB: Largest compute 128 load 0.062905 is 20.9% of average load 0.301569 LDB: Average compute 0.010287 is 3.4% of average load 0.301569 LDB: TIME 598.246 LOAD: AVG 0.301569 MAX 0.324757 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.89 MB LDB: TIME 598.248 LOAD: AVG 0.301569 MAX 0.324757 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3772.89 MB LDB: TIME 598.251 LOAD: AVG 0.301569 MAX 0.318008 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3772.89 MB LDB: ============== END OF LOAD BALANCING =============== 598.253 LDB: =============== DONE WITH MIGRATION ================ 598.256 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 -176.693 23.754 291.923 23.754 -373.56 52.2888 291.923 52.2888 -127.132 GPRESSURE: 69000 -248.255 158.108 164.448 27.4672 -326.381 167.818 447.72 -44.407 -53.2732 PRESSAVG: 69000 -58.2577 33.523 69.5639 33.523 10.1616 27.7467 69.5639 27.7467 6.48465 GPRESSAVG: 69000 -60.235 34.651 68.8552 33.1821 10.6801 28.3919 67.7292 27.3493 6.14346 TIMING: 69000 CPU: 596.929, 0.0085103/step Wall: 596.929, 0.0085103/step, 0.0732832 hours remaining, 3772.890625 MB of memory in use. ENERGY: 69000 1891.3693 10438.8083 6908.3580 87.5297 -67765.6368 -586.3819 0.0000 0.0000 21912.1119 -27113.8414 309.6990 -49025.9533 -26927.3588 311.6266 -225.7951 -209.3032 311206.3884 -13.8705 -14.4705 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 -193.807 162.861 71.9018 162.861 136.471 -177.553 71.9018 -177.553 -221.587 GPRESSURE: 69500 -144.212 155.278 4.72558 -65.4182 172.814 -249.611 138.133 -63.1488 -221.504 PRESSAVG: 69500 24.3476 -26.2255 12.9788 -26.2255 -1.76878 -16.0384 12.9788 -16.0384 8.25412 GPRESSAVG: 69500 23.6957 -26.1822 13.1242 -28.7842 -1.97544 -16.5124 12.543 -15.4377 9.21158 TIMING: 69500 CPU: 601.209, 0.00856111/step Wall: 601.209, 0.00856111/step, 0.0725316 hours remaining, 3772.890625 MB of memory in use. ENERGY: 69500 1886.1961 10208.7477 6847.8339 95.8068 -67965.0248 -583.3945 0.0000 0.0000 22060.9578 -27448.8769 311.8027 -49509.8347 -27226.8936 309.3331 -92.9744 -64.3007 310133.8790 10.2777 10.3106 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 84.7841 263.994 -29.8816 263.994 -78.5891 -222.567 -29.8816 -222.567 -250.862 GPRESSURE: 70000 83.6922 267.019 -167.388 201.307 -119.554 -158.942 -35.735 -143.762 -209.758 PRESSAVG: 70000 -79.5785 6.23894 20.4394 6.23894 -48.0822 21.8116 20.4394 21.8116 -4.56236 GPRESSAVG: 70000 -79.2241 5.59932 21.1465 6.54027 -47.5065 17.2065 18.7014 23.8184 -5.4593 TIMING: 70000 CPU: 605.456, 0.00849263/step Wall: 605.456, 0.00849263/step, 0.0707719 hours remaining, 3772.890625 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 1874.6530 10282.5759 6887.5989 84.1552 -67618.6307 -775.3782 0.0000 0.0000 21711.7947 -27553.2312 306.8677 -49265.0259 -27475.0266 310.3410 -81.5555 -81.8733 311163.5500 -44.0743 -44.0633 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 147.905 -114.225 -317.554 -114.225 251.613 -6.21215 -317.554 -6.21215 678.564 GPRESSURE: 70500 171.756 -21.587 -281.57 -401.246 231.161 -139.881 -217.499 6.34063 749.41 PRESSAVG: 70500 -24.0026 14.8803 26.631 14.8803 -78.0739 -4.81966 26.631 -4.81966 6.79778 GPRESSAVG: 70500 -23.765 16.1991 27.8181 14.2864 -77.7153 -5.62371 27.6107 -6.18399 6.90278 TIMING: 70500 CPU: 609.756, 0.0086011/step Wall: 609.756, 0.0086011/step, 0.0704812 hours remaining, 3772.890625 MB of memory in use. ENERGY: 70500 1885.4597 10202.9958 6769.8440 80.8361 -67932.8302 -504.8719 0.0000 0.0000 22116.7012 -27381.8652 312.5906 -49498.5664 -27104.3887 308.2042 359.3605 384.1092 309180.8470 -31.7596 -31.5258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 611.606 LDB: ============== END OF LOAD BALANCING =============== 611.606 LDB: =============== DONE WITH MIGRATION ================ 611.607 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 611.944 LDB: Largest compute 128 load 0.068229 is 22.8% of average load 0.299486 LDB: Average compute 0.010282 is 3.4% of average load 0.299486 LDB: TIME 611.948 LOAD: AVG 0.299486 MAX 0.323671 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.89 MB LDB: TIME 611.949 LOAD: AVG 0.299486 MAX 0.323671 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3772.89 MB LDB: TIME 611.952 LOAD: AVG 0.299486 MAX 0.315514 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3772.89 MB LDB: ============== END OF LOAD BALANCING =============== 611.955 LDB: =============== DONE WITH MIGRATION ================ 611.957 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 -393.737 190.647 -45.9129 190.647 -453.843 182.233 -45.9129 182.233 522.207 GPRESSURE: 71000 -298.799 79.3384 24.3866 67.7194 -287.714 -2.30017 -13.7363 239.4 392.878 PRESSAVG: 71000 4.1298 12.4588 22.931 12.4588 -163.617 59.7714 22.931 59.7714 2.26444 GPRESSAVG: 71000 2.64132 12.8291 21.9191 11.4643 -162.519 61.3308 21.6262 59.8797 0.0421019 TIMING: 71000 CPU: 614.011, 0.00850998/step Wall: 614.011, 0.00850998/step, 0.0685526 hours remaining, 3772.890625 MB of memory in use. ENERGY: 71000 1917.6988 10284.4648 6889.4833 88.5074 -67696.6597 -646.0433 0.0000 0.0000 21833.5464 -27329.0022 308.5885 -49162.5487 -27120.9281 309.6897 -108.4579 -64.5452 309265.9240 -52.4075 -53.2784 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 -325.944 145.548 -160.077 145.548 178.378 425.627 -160.077 425.627 -27.7109 GPRESSURE: 71500 -328.82 110.618 -173.04 171.524 308.185 581.533 -11.412 378.38 -38.7054 PRESSAVG: 71500 -125.969 -33.5209 -41.3998 -33.5209 29.2535 68.4974 -41.3998 68.4974 -0.232155 GPRESSAVG: 71500 -125.557 -31.0165 -40.7318 -33.1082 28.8314 68.2626 -42.0774 68.2863 1.80626 TIMING: 71500 CPU: 618.273, 0.008523/step Wall: 618.273, 0.008523/step, 0.0674737 hours remaining, 3772.890625 MB of memory in use. ENERGY: 71500 1833.6643 10300.6296 6868.8398 95.1087 -67620.9268 -746.0305 0.0000 0.0000 22027.0039 -27241.7110 311.3228 -49268.7150 -26990.8959 309.6831 -58.4257 -19.7801 311140.0648 -32.3158 -31.6400 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 127.498 214.418 -52.257 214.418 33.6776 -33.1774 -52.257 -33.1774 264.379 GPRESSURE: 72000 154.318 211.487 -87.3658 258.027 -31.5427 -56.8885 -151.313 74.5567 322.018 PRESSAVG: 72000 -41.4501 32.6548 -18.727 32.6548 82.744 69.1616 -18.727 69.1616 11.5168 GPRESSAVG: 72000 -42.2915 32.5487 -20.3558 31.3576 83.5671 70.3248 -17.9018 69.5695 11.2455 TIMING: 72000 CPU: 622.83, 0.00911431/step Wall: 622.83, 0.00911431/step, 0.0708891 hours remaining, 3772.890625 MB of memory in use. ENERGY: 72000 1904.6349 10288.9327 6855.4688 86.7522 -67815.2170 -515.1257 0.0000 0.0000 21939.1413 -27255.4127 310.0810 -49194.5540 -27070.3425 309.7940 141.8515 148.2644 310243.6540 17.6036 17.5070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 625.529 LDB: ============== END OF LOAD BALANCING =============== 625.53 LDB: =============== DONE WITH MIGRATION ================ 625.531 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 625.872 LDB: Largest compute 128 load 0.066704 is 22.3% of average load 0.298858 LDB: Average compute 0.010267 is 3.4% of average load 0.298858 LDB: TIME 625.875 LOAD: AVG 0.298858 MAX 0.328941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.89 MB LDB: TIME 625.877 LOAD: AVG 0.298858 MAX 0.328941 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3772.89 MB LDB: TIME 625.88 LOAD: AVG 0.298858 MAX 0.315161 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3772.89 MB LDB: ============== END OF LOAD BALANCING =============== 625.883 LDB: =============== DONE WITH MIGRATION ================ 625.885 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 173.269 -383.251 368.701 -383.251 682.278 -136.4 368.701 -136.4 -203.543 GPRESSURE: 72500 209.396 -366.692 310.626 -357.079 585.062 -303.006 582.636 -105.888 -125.41 PRESSAVG: 72500 21.8764 -38.8854 -5.65359 -38.8854 52.2325 33.6242 -5.65359 33.6242 19.4085 GPRESSAVG: 72500 22.804 -40.6117 -6.10715 -39.8764 51.6438 32.4482 -3.11475 35.0405 19.5291 TIMING: 72500 CPU: 627.083, 0.00850657/step Wall: 627.083, 0.00850657/step, 0.0649807 hours remaining, 3772.890625 MB of memory in use. ENERGY: 72500 1890.5578 10377.8276 6781.0448 90.1089 -67500.4388 -710.6140 0.0000 0.0000 21865.9662 -27205.5476 309.0467 -49071.5137 -27077.5733 310.7902 217.3346 223.0160 310279.5660 31.1725 31.3256 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 -238.356 262.697 128.139 262.697 663.555 -41.0258 128.139 -41.0258 1.20928 GPRESSURE: 73000 34.8149 97.6473 137.245 162.346 410.838 81.7296 445.9 -198.056 15.2619 PRESSAVG: 73000 -67.5906 6.40484 -15.6358 6.40484 64.5441 -9.97484 -15.6358 -9.97484 12.4365 GPRESSAVG: 73000 -69.0807 5.86724 -17.7543 7.25234 66.2001 -7.88745 -15.0248 -9.4572 13.1987 TIMING: 73000 CPU: 631.351, 0.00853662/step Wall: 631.351, 0.00853662/step, 0.0640246 hours remaining, 3778.890625 MB of memory in use. ENERGY: 73000 1858.4527 10371.0106 6934.9878 82.5876 -67766.9061 -752.7442 0.0000 0.0000 21799.8032 -27472.8084 308.1116 -49272.6116 -27348.0159 309.7973 142.1363 153.6384 310117.9044 3.1300 3.4394 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 62.7664 -68.2248 380.476 -68.2248 -281.587 -114.788 380.476 -114.788 -247.894 GPRESSURE: 73500 -117.227 -56.3313 430.957 -51.3659 -10.9009 -139.571 314.297 -189.373 -204.461 PRESSAVG: 73500 -14.4825 -1.38607 10.5829 -1.38607 43.8573 48.0192 10.5829 48.0192 -7.21356 GPRESSAVG: 73500 -15.558 1.69921 8.36318 -4.92328 44.3541 47.2598 11.5129 48.9156 -8.15295 TIMING: 73500 CPU: 635.657, 0.00861071/step Wall: 635.657, 0.00861071/step, 0.0633844 hours remaining, 3778.890625 MB of memory in use. ENERGY: 73500 1871.8529 10368.8487 6873.0229 93.9824 -67418.5716 -878.1244 0.0000 0.0000 21893.8135 -27195.1757 309.4403 -49088.9892 -27041.9809 310.4129 -155.5714 -110.8631 310205.3658 7.3871 6.8811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 639.216 LDB: ============== END OF LOAD BALANCING =============== 639.216 LDB: =============== DONE WITH MIGRATION ================ 639.217 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 639.564 LDB: Largest compute 128 load 0.075861 is 25.4% of average load 0.298859 LDB: Average compute 0.010269 is 3.4% of average load 0.298859 LDB: TIME 639.567 LOAD: AVG 0.298859 MAX 0.33528 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.89 MB LDB: TIME 639.569 LOAD: AVG 0.298859 MAX 0.33528 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: TIME 639.572 LOAD: AVG 0.298859 MAX 0.315307 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: ============== END OF LOAD BALANCING =============== 639.574 LDB: =============== DONE WITH MIGRATION ================ 639.576 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74000 TO 310 KELVIN. PRESSURE: 74000 -122.601 -22.6005 181.982 -22.6005 -674.734 -43.7271 181.982 -43.7271 -687.3 GPRESSURE: 74000 -87.5624 -223.478 110.787 98.8151 -772.304 61.1629 317.792 68.9372 -574.502 PRESSAVG: 74000 -2.54045 6.68488 16.5954 6.68488 56.1268 9.77224 16.5954 9.77224 -10.3895 GPRESSAVG: 74000 -1.93198 5.21832 14.5688 6.86377 54.7169 10.1203 16.4544 10.0101 -11.4282 TIMING: 74000 CPU: 639.951, 0.00858927/step Wall: 639.951, 0.00858927/step, 0.0620336 hours remaining, 3778.890625 MB of memory in use. ENERGY: 74000 1913.9338 10236.2415 6893.3205 74.4193 -67832.2620 -725.3178 0.0000 0.0000 21921.3443 -27518.3205 309.8294 -49439.6648 -27411.8950 309.1692 -494.8785 -478.1227 309573.5877 14.3990 13.7856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 -122.114 335.597 -164.979 335.597 5.22076 -56.0377 -164.979 -56.0377 -501.906 GPRESSURE: 74500 -250.728 79.7757 -157.999 169.911 14.3884 -95.8873 -70.2442 -38.5377 -294.094 PRESSAVG: 74500 -38.3243 32.4913 13.7266 32.4913 38.9645 -23.3324 13.7266 -23.3324 9.25781 GPRESSAVG: 74500 -39.337 32.642 12.5133 32.0836 37.9684 -22.9959 13.6291 -22.5371 7.16022 TIMING: 74500 CPU: 644.198, 0.00849272/step Wall: 644.198, 0.00849272/step, 0.0601568 hours remaining, 3778.890625 MB of memory in use. ENERGY: 74500 1957.0381 10289.5673 6860.9461 84.4037 -67744.2722 -629.8520 0.0000 0.0000 21989.2717 -27192.8973 310.7895 -49182.1690 -27042.1547 309.9266 -206.2663 -176.8110 310782.1173 3.2993 1.9305 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 -121.158 76.9365 55.2092 76.9365 -201.394 -245.7 55.2092 -245.7 -520.37 GPRESSURE: 75000 -227.738 122.529 -61.5787 237.254 -66.2265 -153.791 -151.079 -90.0468 -389.82 PRESSAVG: 75000 -63.5264 3.94683 29.5192 3.94683 86.9838 -23.6078 29.5192 -23.6078 -7.76312 GPRESSAVG: 75000 -65.3703 2.20227 30.1129 5.05183 88.3068 -22.2082 27.9114 -24.3669 -7.51127 TIMING: 75000 CPU: 648.392, 0.00838941/step Wall: 648.392, 0.00838941/step, 0.0582598 hours remaining, 3778.890625 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 1851.7689 10351.7802 6912.8063 80.3157 -67661.7905 -666.8873 0.0000 0.0000 22257.0914 -26874.9153 314.5748 -49132.0066 -26652.0312 311.3177 -280.9739 -227.9282 311340.1142 5.2314 5.1418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 652.769 LDB: ============== END OF LOAD BALANCING =============== 652.769 LDB: =============== DONE WITH MIGRATION ================ 652.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 653.106 LDB: Largest compute 128 load 0.070752 is 23.7% of average load 0.298333 LDB: Average compute 0.010249 is 3.4% of average load 0.298333 LDB: TIME 653.109 LOAD: AVG 0.298333 MAX 0.322998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.89 MB LDB: TIME 653.112 LOAD: AVG 0.298333 MAX 0.322998 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: TIME 653.114 LOAD: AVG 0.298333 MAX 0.314427 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: ============== END OF LOAD BALANCING =============== 653.117 LDB: =============== DONE WITH MIGRATION ================ 653.119 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 -99.9916 94.4452 -156.921 94.4452 8.65325 25.3669 -156.921 25.3669 -227.956 GPRESSURE: 75500 91.2991 88.4065 -293.813 203.004 -116.501 64.1328 -231.226 30.6902 -264.106 PRESSAVG: 75500 -57.3957 12.2154 -32.4425 12.2154 92.0317 -29.3056 -32.4425 -29.3056 -5.46735 GPRESSAVG: 75500 -55.1827 12.0111 -32.8107 14.4326 92.8825 -29.3909 -30.1742 -28.0473 -5.26961 TIMING: 75500 CPU: 652.626, 0.00846625/step Wall: 652.626, 0.00846625/step, 0.0576175 hours remaining, 3778.890625 MB of memory in use. ENERGY: 75500 1804.7641 10346.7587 6907.4340 93.5174 -67659.0346 -650.4871 0.0000 0.0000 22170.5811 -26986.4664 313.3521 -49157.0475 -26754.4044 310.4650 -106.4314 -96.4359 310673.6671 9.7229 10.8100 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 130.409 162.99 102.602 162.99 -10.3638 -358.51 102.602 -358.51 189.167 GPRESSURE: 76000 46.3979 71.8689 137.548 129.03 113.278 -456.653 -5.69894 -247.507 170.863 PRESSAVG: 76000 -61.4617 -21.5623 -22.2007 -21.5623 21.5942 4.32512 -22.2007 4.32512 9.61987 GPRESSAVG: 76000 -62.2713 -23.2763 -23.8652 -19.9216 20.0022 3.93974 -20.2756 2.55717 11.7597 TIMING: 76000 CPU: 656.908, 0.00856438/step Wall: 656.908, 0.00856438/step, 0.0570959 hours remaining, 3778.890625 MB of memory in use. ENERGY: 76000 1862.6659 10411.0171 6859.2572 82.1259 -67584.5853 -498.3491 0.0000 0.0000 21953.5231 -26914.3451 310.2842 -48867.8682 -26685.5215 311.8924 103.0708 110.1795 311473.2488 -10.0825 -10.1698 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 383.874 -132.262 399.848 -132.262 238.203 -155.984 399.848 -155.984 -214.614 GPRESSURE: 76500 382.936 174.735 315.96 -168.858 333.408 -206.292 455.867 -138.328 -287.6 PRESSAVG: 76500 -1.17581 15.7876 10.0899 15.7876 85.7854 -100.965 10.0899 -100.965 -0.769649 GPRESSAVG: 76500 -0.94985 14.1331 11.6314 17.8385 84.0531 -99.0516 10.8652 -99.9631 -0.424144 TIMING: 76500 CPU: 661.144, 0.00847214/step Wall: 661.144, 0.00847214/step, 0.0553042 hours remaining, 3778.890625 MB of memory in use. ENERGY: 76500 1865.0443 10338.1483 6869.2779 85.4730 -67478.1838 -621.0915 0.0000 0.0000 21785.9019 -27155.4299 307.9151 -48941.3318 -27081.7003 310.7936 135.8211 142.9145 311507.1675 27.9467 27.5597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 666.385 LDB: ============== END OF LOAD BALANCING =============== 666.385 LDB: =============== DONE WITH MIGRATION ================ 666.386 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 666.726 LDB: Largest compute 128 load 0.073142 is 24.4% of average load 0.299515 LDB: Average compute 0.010276 is 3.4% of average load 0.299515 LDB: TIME 666.729 LOAD: AVG 0.299515 MAX 0.334556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.89 MB LDB: TIME 666.732 LOAD: AVG 0.299515 MAX 0.334556 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: TIME 666.736 LOAD: AVG 0.299515 MAX 0.316002 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: ============== END OF LOAD BALANCING =============== 666.738 LDB: =============== DONE WITH MIGRATION ================ 666.74 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 -615.367 235.117 11.7236 235.117 -437.657 587.559 11.7236 587.559 -457.455 GPRESSURE: 77000 -599.251 6.24579 1.16051 114.294 -371.891 520.219 280.606 632.378 -416.412 PRESSAVG: 77000 -53.4199 16.6463 -43.6433 16.6463 -9.29931 4.91139 -43.6433 4.91139 -10.9856 GPRESSAVG: 77000 -53.5416 16.2562 -42.9702 16.4426 -8.21438 7.32235 -45.2177 3.6298 -9.50133 TIMING: 77000 CPU: 665.413, 0.00853843/step Wall: 665.413, 0.00853843/step, 0.0545511 hours remaining, 3778.890625 MB of memory in use. ENERGY: 77000 1876.6900 10370.8174 6920.7295 79.0495 -67538.1296 -660.3717 0.0000 0.0000 21853.7169 -27097.4980 308.8736 -48951.2148 -26909.5381 309.9041 -503.4933 -462.5179 311788.0984 -24.5683 -23.7524 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 118.172 79.828 -423.259 79.828 -156.418 24.8601 -423.259 24.8601 335.673 GPRESSURE: 77500 172.299 -83.8032 -557.201 70.885 92.7122 7.58971 -218.472 53.378 94.438 PRESSAVG: 77500 -124.947 27.824 -51.4576 27.824 -24.9801 -17.0027 -51.4576 -17.0027 3.59752 GPRESSAVG: 77500 -125.79 25.8872 -51.77 26.855 -26.4599 -17.8504 -52.0275 -18.0635 2.80941 TIMING: 77500 CPU: 669.693, 0.00855965/step Wall: 669.693, 0.00855965/step, 0.0534978 hours remaining, 3778.890625 MB of memory in use. ENERGY: 77500 1877.4860 10313.4933 6919.9922 71.9649 -67812.9781 -614.8552 0.0000 0.0000 21850.4347 -27394.4623 308.8272 -49244.8970 -27308.0917 308.8334 99.1424 119.8164 309296.3003 -48.7764 -49.8135 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 -402.396 -28.5461 -37.5862 -28.5461 199.271 -234.701 -37.5862 -234.701 451.777 GPRESSURE: 78000 -473.788 29.9777 74.0651 -113.972 289.828 -258.067 2.46118 -342.247 400.344 PRESSAVG: 78000 -120.359 13.4401 -0.170737 13.4401 28.2765 -47.4003 -0.170737 -47.4003 7.61087 GPRESSAVG: 78000 -120.076 15.2752 0.0129502 14.5937 27.4205 -46.8654 -0.942024 -46.2197 9.31263 TIMING: 78000 CPU: 673.934, 0.00848135/step Wall: 673.934, 0.00848135/step, 0.0518305 hours remaining, 3778.890625 MB of memory in use. ENERGY: 78000 1907.1744 10230.5667 6875.9284 84.7937 -67745.9253 -606.7475 0.0000 0.0000 21782.3469 -27471.8627 307.8649 -49254.2096 -27399.3792 309.2589 82.8839 72.1284 310559.4709 -28.1574 -27.7811 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 -365.459 -432.732 -199.216 -432.732 292.423 228.619 -199.216 228.619 339.025 GPRESSURE: 78500 -372.891 -453.244 -104.862 -216.729 379.69 327.668 -106.865 31.3762 232.485 PRESSAVG: 78500 10.4868 2.66892 1.6037 2.66892 9.66686 -75.7458 1.6037 -75.7458 -4.17108 GPRESSAVG: 78500 10.8786 2.4856 3.10192 4.1305 11.3558 -75.0966 0.419424 -76.2975 -4.09595 TIMING: 78500 CPU: 678.121, 0.00837457/step Wall: 678.121, 0.00837457/step, 0.0500148 hours remaining, 3778.890625 MB of memory in use. ENERGY: 78500 1861.5611 10372.4603 6867.6279 89.1368 -68043.6378 -484.9382 0.0000 0.0000 21976.6544 -27361.1356 310.6112 -49337.7899 -27334.2482 310.2446 88.6629 79.7612 310689.2347 5.3275 6.0462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 679.968 LDB: ============== END OF LOAD BALANCING =============== 679.968 LDB: =============== DONE WITH MIGRATION ================ 679.969 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 680.304 LDB: Largest compute 128 load 0.065857 is 22.0% of average load 0.299835 LDB: Average compute 0.010283 is 3.4% of average load 0.299835 LDB: TIME 680.307 LOAD: AVG 0.299835 MAX 0.320298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.89 MB LDB: TIME 680.309 LOAD: AVG 0.299835 MAX 0.320298 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: TIME 680.311 LOAD: AVG 0.299835 MAX 0.316338 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: ============== END OF LOAD BALANCING =============== 680.314 LDB: =============== DONE WITH MIGRATION ================ 680.316 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 -26.5968 134.669 107.929 134.669 -184.15 -282.67 107.929 -282.67 331.898 GPRESSURE: 79000 12.4686 116.218 151.929 91.9678 -22.2237 -221.237 126.057 -228.714 152.115 PRESSAVG: 79000 -26.5612 -15.4646 -27.4662 -15.4646 -54.0728 -31.0402 -27.4662 -31.0402 -18.8888 GPRESSAVG: 79000 -27.6099 -14.6702 -29.2272 -13.3389 -54.6308 -30.0131 -28.4534 -31.2832 -18.2086 TIMING: 79000 CPU: 682.466, 0.0086902/step Wall: 682.466, 0.0086902/step, 0.0506928 hours remaining, 3778.890625 MB of memory in use. ENERGY: 79000 1833.0703 10345.2070 6974.1903 90.9363 -67634.0022 -721.6838 0.0000 0.0000 21808.4570 -27303.8251 308.2339 -49112.2821 -27166.9767 309.5705 40.3836 47.4534 310066.5150 -33.1743 -33.4831 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 -137.683 136.375 -179.753 136.375 83.4789 188.737 -179.753 188.737 -392.978 GPRESSURE: 79500 -253.768 -9.35846 -273.616 -0.350464 110.79 210.492 -38.6488 287.61 -236.789 PRESSAVG: 79500 -37.9358 -3.7877 -117.224 -3.7877 -1.77197 49.9631 -117.224 49.9631 9.58088 GPRESSAVG: 79500 -36.5866 -1.95461 -117.453 -3.84868 -2.37367 49.724 -114.435 48.4883 11.3228 TIMING: 79500 CPU: 686.701, 0.00847001/step Wall: 686.701, 0.00847001/step, 0.048232 hours remaining, 3778.890625 MB of memory in use. ENERGY: 79500 1888.0561 10304.8308 6878.8172 77.9849 -67740.9932 -724.4424 0.0000 0.0000 21850.3664 -27465.3802 308.8263 -49315.7466 -27306.7748 309.1042 -149.0606 -126.5890 309873.9208 -10.0423 -9.2125 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 146.202 68.7552 -175.048 68.7552 436.73 -58.8898 -175.048 -58.8898 64.202 GPRESSURE: 80000 258.579 38.5845 -170.85 52.4087 269.276 -51.7172 -109.749 98.7258 121.715 PRESSAVG: 80000 -96.7806 -33.0319 -56.8661 -33.0319 -11.7603 34.5769 -56.8661 34.5769 -5.39935 GPRESSAVG: 80000 -94.8855 -32.8817 -57.5324 -34.2196 -11.023 34.3129 -57.3489 36.5622 -5.35115 TIMING: 80000 CPU: 691.064, 0.00872594/step Wall: 691.064, 0.00872594/step, 0.0484774 hours remaining, 3778.890625 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 1926.4981 10314.3917 6869.9960 93.2035 -67770.0721 -658.3325 0.0000 0.0000 21988.4715 -27235.8439 310.7782 -49224.3154 -26973.0390 309.3002 215.7114 216.5234 310368.0797 -37.9801 -37.0866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 693.766 LDB: ============== END OF LOAD BALANCING =============== 693.766 LDB: =============== DONE WITH MIGRATION ================ 693.767 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 694.11 LDB: Largest compute 128 load 0.064588 is 21.5% of average load 0.299999 LDB: Average compute 0.010289 is 3.4% of average load 0.299999 LDB: TIME 694.113 LOAD: AVG 0.299999 MAX 0.328196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.89 MB LDB: TIME 694.115 LOAD: AVG 0.299999 MAX 0.328196 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: TIME 694.119 LOAD: AVG 0.299999 MAX 0.316439 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: ============== END OF LOAD BALANCING =============== 694.121 LDB: =============== DONE WITH MIGRATION ================ 694.124 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 518.193 120.142 30.7962 120.142 -282.687 -122.87 30.7962 -122.87 120.028 GPRESSURE: 80500 567.984 25.2765 64.7353 31.5135 -169.436 -236.885 -116.795 -207.297 56.994 PRESSAVG: 80500 37.0722 -38.5319 -63.8162 -38.5319 74.3968 -60.9468 -63.8162 -60.9468 -19.4239 GPRESSAVG: 80500 37.8081 -38.215 -64.0127 -35.9051 74.1244 -60.2195 -65.3645 -59.3066 -18.59 TIMING: 80500 CPU: 695.309, 0.00848995/step Wall: 695.309, 0.00848995/step, 0.0459872 hours remaining, 3778.890625 MB of memory in use. ENERGY: 80500 1853.0012 10353.4315 6940.8631 78.6078 -67731.8392 -518.7026 0.0000 0.0000 21942.5720 -27082.0661 310.1295 -49024.6382 -26871.8317 310.3964 118.5111 151.8473 310576.4129 30.6817 31.1142 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 -204.237 133.782 -156.547 133.782 -679.006 -70.6534 -156.547 -70.6534 -515.145 GPRESSURE: 81000 -423.499 86.5213 -174.822 -41.3741 -414.876 134.435 -199.774 -258.105 -500.178 PRESSAVG: 81000 70.8605 -43.6323 13.549 -43.6323 -47.6692 12.2595 13.549 12.2595 -5.33561 GPRESSAVG: 81000 71.5155 -44.4536 11.4582 -43.5883 -46.6777 10.4824 17.0264 14.3081 -7.07375 TIMING: 81000 CPU: 699.567, 0.00851678/step Wall: 699.567, 0.00851678/step, 0.0449496 hours remaining, 3778.890625 MB of memory in use. ENERGY: 81000 1901.9211 10246.0031 6923.1220 85.8181 -67864.6537 -656.7765 0.0000 0.0000 21926.0536 -27438.5122 309.8960 -49364.5658 -27255.1211 310.4975 -466.1291 -446.1844 311548.2848 5.9519 5.9213 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 -12.2341 -8.82616 -19.9045 -8.82616 186.869 30.1705 -19.9045 30.1705 329.259 GPRESSURE: 81500 83.014 -149.207 -2.39673 -8.28393 141.373 159.712 51.4134 -36.4566 402.271 PRESSAVG: 81500 14.811 -53.3492 -3.84838 -53.3492 -137.487 12.2449 -3.84838 12.2449 -1.17544 GPRESSAVG: 81500 16.7354 -51.9534 -4.88485 -55.7115 -139.558 11.3245 -3.78831 12.6588 -1.34725 TIMING: 81500 CPU: 703.916, 0.00869779/step Wall: 703.916, 0.00869779/step, 0.044697 hours remaining, 3778.890625 MB of memory in use. ENERGY: 81500 1876.1590 10304.0136 6900.3492 87.1479 -67474.5470 -726.1201 0.0000 0.0000 21969.9514 -27063.0461 310.5164 -49032.9974 -26862.7537 309.9868 167.9645 208.8860 311486.0402 -41.2839 -41.3898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 707.457 LDB: ============== END OF LOAD BALANCING =============== 707.457 LDB: =============== DONE WITH MIGRATION ================ 707.458 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 707.799 LDB: Largest compute 128 load 0.064381 is 21.4% of average load 0.300700 LDB: Average compute 0.010257 is 3.4% of average load 0.300700 LDB: TIME 707.802 LOAD: AVG 0.3007 MAX 0.329957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.89 MB LDB: TIME 707.804 LOAD: AVG 0.3007 MAX 0.329957 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: TIME 707.807 LOAD: AVG 0.3007 MAX 0.317088 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: ============== END OF LOAD BALANCING =============== 707.81 LDB: =============== DONE WITH MIGRATION ================ 707.812 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 11.6693 6.78013 56.5028 6.78013 -27.3954 -319.791 56.5028 -319.791 115.071 GPRESSURE: 82000 -86.1218 -30.5508 -78.9912 -47.6128 7.76451 -145.453 195.261 -313.617 250.685 PRESSAVG: 82000 -20.2495 -47.4753 57.738 -47.4753 -105.544 9.05257 57.738 9.05257 -13.359 GPRESSAVG: 82000 -21.8065 -50.6621 56.8591 -46.7641 -104.4 8.85184 57.5128 9.73693 -13.0881 TIMING: 82000 CPU: 708.195, 0.0085574/step Wall: 708.195, 0.0085574/step, 0.042787 hours remaining, 3778.890625 MB of memory in use. ENERGY: 82000 1906.7835 10276.8522 6872.9976 79.9663 -67518.2174 -659.6258 0.0000 0.0000 21837.7745 -27203.4691 308.6483 -49041.2436 -27174.4818 311.8748 33.1149 57.4427 310482.0560 -46.3842 -46.4315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 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 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 252.789 -181.031 319.594 -181.031 -32.8772 -246.163 319.594 -246.163 -176.091 GPRESSURE: 82500 54.3889 -55.9382 231.997 -78.4082 62.9075 -210.623 265.927 -188.722 -56.5946 PRESSAVG: 82500 -51.8652 -59.1525 -56.5863 -59.1525 -14.1349 -3.7622 -56.5863 -3.7622 5.08977 GPRESSAVG: 82500 -55.316 -58.9989 -56.3444 -58.9485 -13.0215 -4.08392 -57.2498 -1.14159 3.86971 TIMING: 82500 CPU: 712.479, 0.00856855/step Wall: 712.479, 0.00856855/step, 0.0416527 hours remaining, 3778.890625 MB of memory in use. ENERGY: 82500 1937.2364 10409.7721 6824.7780 85.7224 -67544.4049 -886.2276 0.0000 0.0000 21950.1860 -27222.9377 310.2371 -49173.1237 -27091.1862 309.5571 14.6070 20.2340 310535.5006 -20.3035 -21.4893 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 240.198 286.352 108.345 286.352 509.028 -304.612 108.345 -304.612 120.593 GPRESSURE: 83000 354.305 234.321 160.99 256.78 421.913 -7.49937 173.748 -374.868 131.239 PRESSAVG: 83000 -96.5777 -39.1057 -49.9081 -39.1057 -67.0608 8.02776 -49.9081 8.02776 12.555 GPRESSAVG: 83000 -96.3037 -35.5356 -48.9739 -39.2044 -67.7863 7.59885 -49.1847 8.31277 14.0661 TIMING: 83000 CPU: 716.928, 0.00889692/step Wall: 716.928, 0.00889692/step, 0.0420132 hours remaining, 3778.890625 MB of memory in use. ENERGY: 83000 1889.8398 10367.4774 6882.7275 86.7114 -67783.3026 -579.1142 0.0000 0.0000 21747.1101 -27388.5507 307.3669 -49135.6608 -27325.2318 310.2409 289.9399 302.4855 310742.1627 -50.3612 -50.0080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 721.368 LDB: ============== END OF LOAD BALANCING =============== 721.368 LDB: =============== DONE WITH MIGRATION ================ 721.369 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 721.709 LDB: Largest compute 128 load 0.070109 is 23.4% of average load 0.299810 LDB: Average compute 0.010231 is 3.4% of average load 0.299810 LDB: TIME 721.712 LOAD: AVG 0.29981 MAX 0.324129 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.89 MB LDB: TIME 721.714 LOAD: AVG 0.29981 MAX 0.324129 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: TIME 721.716 LOAD: AVG 0.29981 MAX 0.316314 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: ============== END OF LOAD BALANCING =============== 721.718 LDB: =============== DONE WITH MIGRATION ================ 721.72 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 660.579 178.247 52.9722 178.247 35.3028 -61.4365 52.9722 -61.4365 -256.102 GPRESSURE: 83500 607.397 149.916 -73.4269 148.203 39.9176 -116.157 -47.4372 -89.3066 -163.849 PRESSAVG: 83500 1.25716 -11.0371 -6.29325 -11.0371 -41.617 -14.5576 -6.29325 -14.5576 3.35296 GPRESSAVG: 83500 -0.039766 -12.3154 -6.17017 -10.7727 -42.0476 -14.8134 -5.01442 -14.3086 3.95667 TIMING: 83500 CPU: 721.241, 0.00862636/step Wall: 721.241, 0.00862636/step, 0.0395375 hours remaining, 3778.890625 MB of memory in use. ENERGY: 83500 1871.7406 10471.9597 6817.6261 77.2659 -67821.1099 -715.2580 0.0000 0.0000 22004.5325 -27293.2431 311.0052 -49297.7756 -27148.4349 310.7035 146.5933 161.1552 310817.9136 -12.3356 -12.7102 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 -606.51 68.095 75.688 68.095 -252.832 -26.3134 75.688 -26.3134 -675.411 GPRESSURE: 84000 -412.651 23.0986 6.46877 64.1455 -360.16 -164.079 71.8004 55.9562 -635.423 PRESSAVG: 84000 -16.9279 4.98711 -33.0924 4.98711 -40.4687 -26.334 -33.0924 -26.334 3.32102 GPRESSAVG: 84000 -15.5659 4.36779 -32.3762 8.36465 -41.5824 -27.2285 -33.5856 -27.5426 2.54728 TIMING: 84000 CPU: 725.534, 0.00858599/step Wall: 725.534, 0.00858599/step, 0.03816 hours remaining, 3778.890625 MB of memory in use. ENERGY: 84000 1821.2790 10328.0771 6844.2725 78.8797 -67744.9796 -673.9365 0.0000 0.0000 22076.5177 -27269.8902 312.0226 -49346.4079 -26988.0040 309.9359 -511.5845 -469.4114 311198.2000 -18.0252 -18.2004 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 -684.694 -36.8528 303.61 -36.8528 -320.433 111.831 303.61 111.831 -274.413 GPRESSURE: 84500 -632.413 168.378 313.487 130.934 -354.363 62.9119 296.234 228.022 -116.467 PRESSAVG: 84500 -47.3447 -13.107 -24.9538 -13.107 -22.1481 -10.0741 -24.9538 -10.0741 14.0523 GPRESSAVG: 84500 -49.8103 -11.8627 -26.1589 -14.7545 -21.6092 -11.9089 -23.878 -8.85471 15.7737 TIMING: 84500 CPU: 729.812, 0.00855637/step Wall: 729.812, 0.00855637/step, 0.0368399 hours remaining, 3778.890625 MB of memory in use. ENERGY: 84500 1847.9556 10406.7564 6861.0735 88.5026 -67577.7409 -779.9162 0.0000 0.0000 21902.5981 -27250.7709 309.5645 -49153.3690 -27029.9725 309.8570 -426.5133 -367.7478 310219.0965 -18.4802 -18.5486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 735.095 LDB: ============== END OF LOAD BALANCING =============== 735.095 LDB: =============== DONE WITH MIGRATION ================ 735.096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 735.437 LDB: Largest compute 128 load 0.066676 is 22.1% of average load 0.301051 LDB: Average compute 0.010274 is 3.4% of average load 0.301051 LDB: TIME 735.44 LOAD: AVG 0.301051 MAX 0.333367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.89 MB LDB: TIME 735.443 LOAD: AVG 0.301051 MAX 0.333367 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: TIME 735.446 LOAD: AVG 0.301051 MAX 0.317493 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.89 MB LDB: ============== END OF LOAD BALANCING =============== 735.449 LDB: =============== DONE WITH MIGRATION ================ 735.451 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 369.128 -21.4507 80.9826 -21.4507 -152.684 214.82 80.9826 214.82 18.4814 GPRESSURE: 85000 536.53 -157.684 36.5215 -7.44152 -229.411 194.249 190.116 152.696 -69.6557 PRESSAVG: 85000 -49.2098 18.0126 -31.5519 18.0126 84.7843 -12.971 -31.5519 -12.971 6.777 GPRESSAVG: 85000 -48.5961 17.465 -32.5465 17.3958 84.8105 -14.1343 -31.2095 -13.8886 5.7276 TIMING: 85000 CPU: 734.126, 0.00862795/step Wall: 734.126, 0.00862795/step, 0.0359498 hours remaining, 3778.890625 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 1850.6657 10406.6568 6852.7122 88.3616 -67881.2886 -519.2548 0.0000 0.0000 22047.4018 -27154.7453 311.6111 -49202.1470 -26931.9254 310.6868 78.3086 79.1546 310604.9753 14.1172 13.9807 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 -92.0666 154.792 -258.266 154.792 -267.492 -103.26 -258.266 -103.26 190.802 GPRESSURE: 85500 -107.332 149.371 -115.2 220.786 -104.767 -249.238 -279.274 18.466 139.667 PRESSAVG: 85500 -74.9655 21.9546 -8.60015 21.9546 -56.196 -20.023 -8.60015 -20.023 5.12281 GPRESSAVG: 85500 -75.7452 23.5261 -7.92821 22.2905 -58.0786 -21.2481 -6.94432 -19.2003 6.83977 TIMING: 85500 CPU: 738.479, 0.00870586/step Wall: 738.479, 0.00870586/step, 0.0350653 hours remaining, 3784.890625 MB of memory in use. ENERGY: 85500 1887.8053 10340.3185 6938.2312 72.2340 -67707.7210 -656.2398 0.0000 0.0000 22097.4745 -27027.8973 312.3188 -49125.3718 -26765.3916 309.5736 -56.2521 -24.1439 311373.6738 -42.0129 -42.3280 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 -416.049 24.7552 -33.6685 24.7552 -23.1026 158.8 -33.6685 158.8 -266.729 GPRESSURE: 86000 -320.899 -131.28 46.7916 52.3039 35.6247 79.6048 -104.523 10.5544 -377.518 PRESSAVG: 86000 -97.0861 -8.02352 -40.091 -8.02352 -46.7554 -3.3141 -40.091 -3.3141 -2.96558 GPRESSAVG: 86000 -98.3433 -7.34612 -41.7982 -8.32164 -48.0874 -1.41303 -39.7532 -1.19956 -1.97764 TIMING: 86000 CPU: 742.765, 0.00857172/step Wall: 742.765, 0.00857172/step, 0.0333345 hours remaining, 3784.890625 MB of memory in use. ENERGY: 86000 1873.7944 10184.9175 6898.1647 90.9168 -67576.5853 -586.9774 0.0000 0.0000 22018.9816 -27096.7876 311.2094 -49115.7692 -26921.0940 311.7916 -235.2935 -220.9306 312798.6457 -48.9357 -49.4694 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 108.459 -344.676 299.124 -344.676 -460.702 -310.654 299.124 -310.654 -464.231 GPRESSURE: 86500 190.241 -451.605 274.99 -122.49 -470.923 -318.734 57.9432 -304.773 -511.931 PRESSAVG: 86500 -142.942 -50.1674 -7.24865 -50.1674 -200.331 -56.9183 -7.24865 -56.9183 5.22115 GPRESSAVG: 86500 -142.807 -49.586 -7.90979 -48.4801 -199.892 -58.3962 -8.50814 -57.3303 6.0043 TIMING: 86500 CPU: 747.093, 0.00865697/step Wall: 747.093, 0.00865697/step, 0.0324636 hours remaining, 3784.890625 MB of memory in use. ENERGY: 86500 1892.9985 10254.4867 6924.7738 91.2871 -67544.9757 -690.1206 0.0000 0.0000 21761.3101 -27310.2401 307.5676 -49071.5502 -27355.5510 311.8113 -272.1583 -264.2042 311942.9673 -112.6842 -112.2316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 748.946 LDB: ============== END OF LOAD BALANCING =============== 748.947 LDB: =============== DONE WITH MIGRATION ================ 748.948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 749.288 LDB: Largest compute 128 load 0.067648 is 22.6% of average load 0.299474 LDB: Average compute 0.010236 is 3.4% of average load 0.299474 LDB: TIME 749.291 LOAD: AVG 0.299474 MAX 0.326548 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.89 MB LDB: TIME 749.293 LOAD: AVG 0.299474 MAX 0.326548 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3784.89 MB LDB: TIME 749.297 LOAD: AVG 0.299474 MAX 0.315902 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3784.89 MB LDB: ============== END OF LOAD BALANCING =============== 749.3 LDB: =============== DONE WITH MIGRATION ================ 749.302 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 386.067 -104.707 -52.4253 -104.707 367.147 446.373 -52.4253 446.373 5.17177 GPRESSURE: 87000 447.401 29.7179 1.36054 -122.963 344.929 361.327 -214.606 494.955 -36.7324 PRESSAVG: 87000 -33.0423 21.8279 -21.1875 21.8279 -133.147 -4.19125 -21.1875 -4.19125 -6.37397 GPRESSAVG: 87000 -33.8942 22.2685 -19.8229 24.0305 -132.166 -4.40413 -22.3249 -5.09484 -5.90873 TIMING: 87000 CPU: 751.5, 0.0088133/step Wall: 751.5, 0.0088133/step, 0.0318258 hours remaining, 3784.890625 MB of memory in use. ENERGY: 87000 1892.7679 10311.9071 6953.3743 92.2222 -67649.3470 -724.8428 0.0000 0.0000 22107.5345 -27016.3838 312.4610 -49123.9183 -26787.8564 309.9284 252.7950 251.8662 310203.4003 -57.5211 -57.3229 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 -668.117 -68.3727 -162.046 -68.3727 -985.814 -242.005 -162.046 -242.005 -777.815 GPRESSURE: 87500 -579.423 -272.191 -83.2322 97.2928 -942.192 -105.772 -181.788 -221.1 -852.591 PRESSAVG: 87500 -41.7061 -30.9072 -1.6507 -30.9072 -135.266 2.52614 -1.6507 2.52614 -5.16347 GPRESSAVG: 87500 -40.9214 -30.9653 -1.28306 -34.7155 -136.468 -1.0365 -1.63892 1.79573 -5.09724 TIMING: 87500 CPU: 755.765, 0.0085297/step Wall: 755.765, 0.0085297/step, 0.029617 hours remaining, 3784.890625 MB of memory in use. ENERGY: 87500 1906.0244 10367.5929 6885.7938 72.0325 -67625.4682 -783.1819 0.0000 0.0000 21895.6655 -27281.5410 309.4665 -49177.2065 -27185.6430 311.7100 -810.5820 -791.4018 310584.6144 -60.7118 -60.8289 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 446.214 326.878 23.8861 326.878 -32.3595 -40.9452 23.8861 -40.9452 -445.386 GPRESSURE: 88000 236.687 343.981 95.2734 547.47 226.036 63.7682 -52.7255 -88.6851 -406.289 PRESSAVG: 88000 -68.9056 -50.2009 -13.217 -50.2009 -30.4287 -32.6792 -13.217 -32.6792 -8.61562 GPRESSAVG: 88000 -70.6768 -52.1579 -13.9389 -49.0443 -30.7974 -33.2011 -12.5945 -30.8992 -7.0386 TIMING: 88000 CPU: 760.151, 0.00877261/step Wall: 760.151, 0.00877261/step, 0.029242 hours remaining, 3784.890625 MB of memory in use. ENERGY: 88000 1869.5587 10329.7999 6943.1577 76.0664 -67822.1037 -574.7085 0.0000 0.0000 21919.1054 -27259.1241 309.7978 -49178.2295 -27097.2818 310.0497 -10.5105 18.8116 310387.9828 -35.9833 -36.1709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 762.87 LDB: ============== END OF LOAD BALANCING =============== 762.87 LDB: =============== DONE WITH MIGRATION ================ 762.871 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 763.215 LDB: Largest compute 128 load 0.066346 is 21.9% of average load 0.302703 LDB: Average compute 0.010297 is 3.4% of average load 0.302703 LDB: TIME 763.218 LOAD: AVG 0.302703 MAX 0.333401 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.89 MB LDB: TIME 763.22 LOAD: AVG 0.302703 MAX 0.333401 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3784.89 MB LDB: TIME 763.227 LOAD: AVG 0.302703 MAX 0.318944 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3784.89 MB LDB: ============== END OF LOAD BALANCING =============== 763.229 LDB: =============== DONE WITH MIGRATION ================ 763.232 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 -278.2 -94.0239 100.427 -94.0239 -649.583 248.452 100.427 248.452 115.237 GPRESSURE: 88500 -195.56 -175.815 43.2073 -373.856 -528.047 303.832 269.825 166.863 70.6883 PRESSAVG: 88500 -111.199 -6.39045 -97.1239 -6.39045 62.6535 -46.7191 -97.1239 -46.7191 -4.18811 GPRESSAVG: 88500 -111.019 -8.24312 -95.3753 -6.60719 64.5946 -48.6786 -97.2366 -46.1145 -4.03091 TIMING: 88500 CPU: 764.469, 0.00863685/step Wall: 764.469, 0.00863685/step, 0.0275899 hours remaining, 3784.890625 MB of memory in use. ENERGY: 88500 1873.8951 10203.0831 6904.9602 70.3981 -67718.0491 -712.0280 0.0000 0.0000 22068.5501 -27309.1904 311.9100 -49377.7405 -27017.4282 309.0847 -270.8485 -217.6396 311183.9018 -17.5779 -16.8184 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 -301.144 161.309 -154.31 161.309 -446.166 39.9115 -154.31 39.9115 -713.256 GPRESSURE: 89000 -274.684 23.6748 -91.7705 234.011 -438.42 79.1503 -326.824 257.106 -652.155 PRESSAVG: 89000 -23.123 -21.4473 1.26079 -21.4473 41.1046 -17.5118 1.26079 -17.5118 -14.9031 GPRESSAVG: 89000 -21.4327 -19.7596 1.73205 -22.7877 41.0589 -17.3926 0.831847 -18.0755 -16.8675 TIMING: 89000 CPU: 768.744, 0.00854964/step Wall: 768.744, 0.00854964/step, 0.0261239 hours remaining, 3790.890625 MB of memory in use. ENERGY: 89000 1898.5323 10338.2885 6875.3337 85.0553 -67826.1053 -754.6906 0.0000 0.0000 21895.4855 -27488.1005 309.4640 -49383.5861 -27344.7090 309.4892 -486.8551 -455.0867 311263.5677 1.0262 0.9196 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 -604.127 93.6476 -245.731 93.6476 472.355 -70.2235 -245.731 -70.2235 358.759 GPRESSURE: 89500 -532.783 -60.1694 -251.236 140.098 495.01 -8.40576 -189.96 -163.725 352.245 PRESSAVG: 89500 -102.232 -12.592 3.63543 -12.592 61.6955 43.6709 3.63543 43.6709 -3.95149 GPRESSAVG: 89500 -102.728 -13.9286 1.68585 -11.7578 60.8083 45.3043 5.8108 42.6299 -4.61973 TIMING: 89500 CPU: 773.096, 0.00870372/step Wall: 773.096, 0.00870372/step, 0.0253859 hours remaining, 3790.890625 MB of memory in use. ENERGY: 89500 1869.9708 10196.2345 6954.4171 73.5213 -67827.4742 -505.2814 0.0000 0.0000 21828.7550 -27409.8569 308.5208 -49238.6119 -27293.9484 308.9315 75.6625 104.8241 311835.0126 -14.8293 -15.5130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 776.656 LDB: ============== END OF LOAD BALANCING =============== 776.656 LDB: =============== DONE WITH MIGRATION ================ 776.657 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 777 LDB: Largest compute 128 load 0.065509 is 21.8% of average load 0.299838 LDB: Average compute 0.010259 is 3.4% of average load 0.299838 LDB: TIME 777.003 LOAD: AVG 0.299838 MAX 0.336362 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.89 MB LDB: TIME 777.005 LOAD: AVG 0.299838 MAX 0.336362 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3790.89 MB LDB: TIME 777.01 LOAD: AVG 0.299838 MAX 0.316292 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3790.89 MB LDB: ============== END OF LOAD BALANCING =============== 777.013 LDB: =============== DONE WITH MIGRATION ================ 777.015 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 -551.986 -121.166 -305.122 -121.166 -178.333 270.567 -305.122 270.567 -103.537 GPRESSURE: 90000 -423.994 29.2233 -219.803 -353.497 -236.614 168.519 -386.847 210.391 -97.2278 PRESSAVG: 90000 -45.6826 -66.9962 31.3483 -66.9962 -1.41974 -10.0857 31.3483 -10.0857 -2.98509 GPRESSAVG: 90000 -45.7289 -65.9111 31.4315 -66.7143 -1.75217 -9.14552 33.9836 -10.8369 -1.90703 TIMING: 90000 CPU: 777.387, 0.00858252/step Wall: 777.387, 0.00858252/step, 0.0238403 hours remaining, 3790.890625 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 1853.8790 10169.8093 6935.8794 89.3756 -67709.0128 -728.0674 0.0000 0.0000 21969.1860 -27418.9509 310.5056 -49388.1369 -27327.5939 309.8528 -277.9522 -252.6122 311353.3179 -16.6958 -16.4627 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 7.42014 -23.0373 64.0499 -23.0373 254.482 -12.5704 64.0499 -12.5704 -138.633 GPRESSURE: 90500 61.5404 -87.6767 53.2313 -6.63659 221.058 -6.61968 115.671 -70.691 -33.9084 PRESSAVG: 90500 -23.3617 -38.979 -14.2533 -38.979 30.2265 -3.08145 -14.2533 -3.08145 11.1608 GPRESSAVG: 90500 -23.4719 -40.5241 -13.8508 -38.0991 29.1458 -4.49567 -14.187 -4.50775 10.6366 TIMING: 90500 CPU: 781.665, 0.00855483/step Wall: 781.665, 0.00855483/step, 0.0225753 hours remaining, 3790.890625 MB of memory in use. ENERGY: 90500 1813.6250 10248.5834 6988.8656 76.7759 -67827.4228 -658.1731 0.0000 0.0000 22155.2723 -27202.4736 313.1357 -49357.7460 -26919.2948 309.2199 41.0898 82.8966 310589.5076 6.0086 5.4368 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 -326.652 -39.4332 -271.001 -39.4332 -664.328 38.7509 -271.001 38.7509 -368.861 GPRESSURE: 91000 -206.41 -133.213 -161.655 -60.692 -739.059 -164.545 -304.622 -103.646 -360.508 PRESSAVG: 91000 130.038 -33.4944 6.09685 -33.4944 56.7216 30.487 6.09685 30.487 15.8934 GPRESSAVG: 91000 127.947 -31.2817 6.2714 -33.9502 57.3626 31.2238 5.06489 31.2871 14.4283 TIMING: 91000 CPU: 785.952, 0.00857364/step Wall: 785.952, 0.00857364/step, 0.0214341 hours remaining, 3790.890625 MB of memory in use. ENERGY: 91000 1906.5746 10334.9580 6917.8651 91.3146 -67634.1949 -705.4383 0.0000 0.0000 21898.9150 -27190.0058 309.5124 -49088.9209 -27133.3952 311.4010 -453.2803 -435.3255 311230.6449 67.5511 66.5794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 790.373 LDB: ============== END OF LOAD BALANCING =============== 790.373 LDB: =============== DONE WITH MIGRATION ================ 790.375 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 790.719 LDB: Largest compute 128 load 0.065786 is 22.0% of average load 0.299317 LDB: Average compute 0.010245 is 3.4% of average load 0.299317 LDB: TIME 790.722 LOAD: AVG 0.299317 MAX 0.328478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.89 MB LDB: TIME 790.724 LOAD: AVG 0.299317 MAX 0.328478 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3790.89 MB LDB: TIME 790.729 LOAD: AVG 0.299317 MAX 0.315717 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3790.89 MB LDB: ============== END OF LOAD BALANCING =============== 790.732 LDB: =============== DONE WITH MIGRATION ================ 790.734 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 58.9574 6.37438 -253.52 6.37438 -919.198 -98.6871 -253.52 -98.6871 177.041 GPRESSURE: 91500 96.4342 99.8218 -140.103 109.307 -879.06 71.7766 -194.577 18.9251 152.069 PRESSAVG: 91500 -8.23827 39.8527 -18.8518 39.8527 -46.8439 0.29978 -18.8518 0.29978 0.209231 GPRESSAVG: 91500 -7.68907 40.5741 -18.423 38.2548 -46.6253 -0.464418 -17.9822 3.4236 2.08066 TIMING: 91500 CPU: 790.256, 0.00860899/step Wall: 790.256, 0.00860899/step, 0.0203268 hours remaining, 3790.890625 MB of memory in use. ENERGY: 91500 1888.2286 10357.1888 6866.7314 85.8247 -67596.7260 -834.2980 0.0000 0.0000 22023.1321 -27209.9184 311.2681 -49233.0505 -27013.1535 309.6460 -227.7332 -210.1856 311608.3188 -18.2910 -17.4112 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 332.887 -319.647 -625.863 -319.647 166.322 -113.284 -625.863 -113.284 13.6693 GPRESSURE: 92000 196.699 -162.197 -558.633 -378.832 287.293 -61.4219 -499.173 -178.167 111.413 PRESSAVG: 92000 30.5868 13.4699 -14.9816 13.4699 -144.892 -28.0777 -14.9816 -28.0777 9.83315 GPRESSAVG: 92000 30.4301 13.5333 -14.8634 13.7828 -144.38 -27.7517 -17.2471 -28.4696 12.0176 TIMING: 92000 CPU: 794.515, 0.00851778/step Wall: 794.515, 0.00851778/step, 0.0189284 hours remaining, 3796.890625 MB of memory in use. ENERGY: 92000 1856.2140 10182.3051 6937.6378 94.5936 -67294.1727 -757.9616 0.0000 0.0000 21944.8707 -27036.5131 310.1620 -48981.3838 -26806.4559 309.1975 170.9597 198.4680 310642.3304 -34.8240 -33.9776 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 -54.6911 -24.5394 -310.077 -24.5394 -190.234 -56.3404 -310.077 -56.3404 555.864 GPRESSURE: 92500 -39.24 -76.1024 -126.321 -178.14 -177.034 38.6691 -208.342 -153.299 447.995 PRESSAVG: 92500 -15.1809 13.3725 14.2999 13.3725 -77.6665 -2.02149 14.2999 -2.02149 2.28555 GPRESSAVG: 92500 -13.4832 12.6002 14.1003 10.8895 -77.1905 -2.78292 14.0044 -2.07534 1.08864 TIMING: 92500 CPU: 798.828, 0.00862614/step Wall: 798.828, 0.00862614/step, 0.0179711 hours remaining, 3796.890625 MB of memory in use. ENERGY: 92500 1856.8177 10261.7129 6860.5748 91.5695 -67730.3042 -733.3955 0.0000 0.0000 21774.0086 -27619.0161 307.7470 -49393.0248 -27591.9126 310.2490 103.6462 77.2403 309998.2883 -30.1873 -29.8617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 804.091 LDB: ============== END OF LOAD BALANCING =============== 804.091 LDB: =============== DONE WITH MIGRATION ================ 804.092 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 804.438 LDB: Largest compute 128 load 0.067598 is 22.3% of average load 0.302519 LDB: Average compute 0.010306 is 3.4% of average load 0.302519 LDB: TIME 804.441 LOAD: AVG 0.302519 MAX 0.332698 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.89 MB LDB: TIME 804.443 LOAD: AVG 0.302519 MAX 0.332698 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3796.89 MB LDB: TIME 804.448 LOAD: AVG 0.302519 MAX 0.319144 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3796.89 MB LDB: ============== END OF LOAD BALANCING =============== 804.45 LDB: =============== DONE WITH MIGRATION ================ 804.452 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 -288.667 -19.7453 342.831 -19.7453 -255.898 210.034 342.831 210.034 -539.557 GPRESSURE: 93000 -240.385 21.334 290.795 31.3814 -313.562 299.376 49.521 74.3817 -469.311 PRESSAVG: 93000 44.2762 2.07245 17.2786 2.07245 -2.49566 -4.11233 17.2786 -4.11233 -4.17412 GPRESSAVG: 93000 46.197 -1.88432 15.5379 2.21982 -3.46218 -5.8469 16.4416 -2.51187 -3.85021 TIMING: 93000 CPU: 803.132, 0.00860768/step Wall: 803.132, 0.00860768/step, 0.0167372 hours remaining, 3796.890625 MB of memory in use. ENERGY: 93000 1855.8615 10365.9950 6867.6665 75.8521 -67766.1291 -795.2522 0.0000 0.0000 22031.8100 -27364.1962 311.3907 -49396.0062 -27186.4725 308.6363 -361.3741 -341.0859 309850.2461 12.5355 12.9616 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 406.558 -14.8843 161.534 -14.8843 79.0682 69.7269 161.534 69.7269 128.176 GPRESSURE: 93500 433.36 -36.6975 270.064 48.8277 285.5 -44.4042 220.4 107.537 -50.1335 PRESSAVG: 93500 45.1327 -43.0301 30.3923 -43.0301 -28.3522 -20.6486 30.3923 -20.6486 -0.821348 GPRESSAVG: 93500 45.1221 -42.8546 31.1458 -44.4134 -28.3052 -20.5876 30.8387 -18.6071 -1.0354 TIMING: 93500 CPU: 807.44, 0.00861574/step Wall: 807.44, 0.00861574/step, 0.0155562 hours remaining, 3796.890625 MB of memory in use. ENERGY: 93500 1830.4573 10325.3310 6861.1876 79.7073 -67864.9088 -630.3910 0.0000 0.0000 21946.8527 -27451.7640 310.1900 -49398.6167 -27242.2489 308.9749 204.6007 222.9088 309848.4560 5.3197 5.2605 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 -268.486 -2.12529 -131.691 -2.12529 -551.423 -28.9416 -131.691 -28.9416 -212.7 GPRESSURE: 94000 -287.163 -20.4624 -163.163 -11.6055 -610.461 105.573 -137.953 54.9088 -44.5452 PRESSAVG: 94000 26.6609 -20.476 8.8227 -20.476 16.3995 1.55836 8.8227 1.55836 -1.1597 GPRESSAVG: 94000 28.8762 -17.6643 10.1435 -19.4837 15.7212 3.92685 10.6211 1.31538 -1.99425 TIMING: 94000 CPU: 811.745, 0.00861074/step Wall: 811.745, 0.00861074/step, 0.0143512 hours remaining, 3796.890625 MB of memory in use. ENERGY: 94000 1843.2070 10374.6286 6927.3841 93.7104 -67799.9789 -670.8746 0.0000 0.0000 21955.4487 -27276.4748 310.3115 -49231.9235 -27132.2902 309.7096 -344.2030 -314.0565 310922.0043 13.9669 14.2010 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 -624.757 184.124 -135.241 184.124 -487.876 0.269896 -135.241 0.269896 -990.406 GPRESSURE: 94500 -534.619 288.045 -231.041 192.8 -493.897 -89.006 -200.097 153.226 -992.799 PRESSAVG: 94500 -53.533 -34.1688 -7.2036 -34.1688 -88.9194 -38.0148 -7.2036 -38.0148 6.55281 GPRESSAVG: 94500 -54.8472 -33.7235 -6.2747 -32.6134 -88.1825 -38.6256 -7.75274 -39.1402 4.86717 TIMING: 94500 CPU: 816.021, 0.00855195/step Wall: 816.021, 0.00855195/step, 0.0130655 hours remaining, 3802.890625 MB of memory in use. ENERGY: 94500 1962.3252 10337.4306 6998.1727 83.4441 -67827.3499 -680.6128 0.0000 0.0000 21970.9706 -27155.6195 310.5308 -49126.5901 -26939.8854 310.4057 -701.0130 -673.7716 311835.3569 -45.2998 -46.0542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 817.872 LDB: ============== END OF LOAD BALANCING =============== 817.872 LDB: =============== DONE WITH MIGRATION ================ 817.873 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 818.218 LDB: Largest compute 128 load 0.061107 is 20.4% of average load 0.300081 LDB: Average compute 0.010257 is 3.4% of average load 0.300081 LDB: TIME 818.221 LOAD: AVG 0.300081 MAX 0.329972 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.89 MB LDB: TIME 818.224 LOAD: AVG 0.300081 MAX 0.329972 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3802.89 MB LDB: TIME 818.228 LOAD: AVG 0.300081 MAX 0.316586 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3802.89 MB LDB: ============== END OF LOAD BALANCING =============== 818.231 LDB: =============== DONE WITH MIGRATION ================ 818.233 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 -214.858 -50.0562 47.2538 -50.0562 -186.914 419.724 47.2538 419.724 -314.439 GPRESSURE: 95000 -314.413 -19.4898 23.9609 -97.537 -177.722 380.925 84.3639 473.454 -59.2799 PRESSAVG: 95000 -72.4644 21.9191 -44.5485 21.9191 40.8731 -48.2933 -44.5485 -48.2933 -10.2321 GPRESSAVG: 95000 -73.8737 22.781 -44.4963 21.3218 40.4414 -50.117 -45.3451 -47.9729 -9.33782 TIMING: 95000 CPU: 820.36, 0.00867765/step Wall: 820.36, 0.00867765/step, 0.0120523 hours remaining, 3802.890625 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 1872.0684 10209.0815 6942.9144 86.6917 -67713.8681 -710.5597 0.0000 0.0000 22120.6961 -27192.9756 312.6470 -49313.6718 -27025.3261 311.3067 -238.7368 -183.8050 312391.7888 -13.9411 -14.2567 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 -264.551 -35.6922 360.213 -35.6922 31.4979 217.045 360.213 217.045 -656.057 GPRESSURE: 95500 -211.059 7.40315 395.539 -170.287 -3.48223 325.79 290.798 77.1525 -557.803 PRESSAVG: 95500 -69.7324 -11.7255 -65.4218 -11.7255 56.2832 23.3577 -65.4218 23.3577 -12.4152 GPRESSAVG: 95500 -66.798 -12.8755 -62.978 -11.9711 58.5065 24.3816 -63.9337 21.561 -11.9422 TIMING: 95500 CPU: 824.621, 0.00852292/step Wall: 824.621, 0.00852292/step, 0.0106537 hours remaining, 3802.890625 MB of memory in use. ENERGY: 95500 1893.4286 10431.5921 6944.0345 81.2113 -67590.5521 -800.0466 0.0000 0.0000 21900.4127 -27139.9195 309.5336 -49040.3323 -26998.8159 310.3217 -296.3700 -257.4480 310996.0069 -8.6215 -6.7446 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 -312.02 -143.377 -117.366 -143.377 -8.773 -354.68 -117.366 -354.68 492.609 GPRESSURE: 96000 -253.494 -142.991 -92.6883 -55.8097 -20.9968 -99.6518 -47.6878 -303.225 501.117 PRESSAVG: 96000 23.9951 -6.04268 -1.48363 -6.04268 145.412 -18.2417 -1.48363 -18.2417 1.33144 GPRESSAVG: 96000 24.3544 -4.14621 -2.05173 -5.17736 145.865 -17.3357 -1.13351 -18.8212 0.648512 TIMING: 96000 CPU: 828.897, 0.00855088/step Wall: 828.897, 0.00855088/step, 0.00950098 hours remaining, 3802.890625 MB of memory in use. ENERGY: 96000 1890.6908 10254.7124 6933.2131 89.0873 -67790.9601 -694.5441 0.0000 0.0000 21775.8692 -27541.9314 307.7733 -49317.8005 -27437.5906 310.9258 57.2720 75.5418 309929.7018 56.9127 56.9560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 831.598 LDB: ============== END OF LOAD BALANCING =============== 831.598 LDB: =============== DONE WITH MIGRATION ================ 831.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 831.944 LDB: Largest compute 128 load 0.070824 is 23.5% of average load 0.301336 LDB: Average compute 0.010319 is 3.4% of average load 0.301336 LDB: TIME 831.948 LOAD: AVG 0.301336 MAX 0.328011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.89 MB LDB: TIME 831.95 LOAD: AVG 0.301336 MAX 0.328011 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3802.89 MB LDB: TIME 831.954 LOAD: AVG 0.301336 MAX 0.317818 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3802.89 MB LDB: ============== END OF LOAD BALANCING =============== 831.957 LDB: =============== DONE WITH MIGRATION ================ 831.96 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 -539.626 81.1677 -424.145 81.1677 92.553 243.258 -424.145 243.258 416.608 GPRESSURE: 96500 -538.272 1.55776 -395.238 318.697 103.467 241.865 -190.068 188.856 497.697 PRESSAVG: 96500 -52.3466 2.68757 -4.99133 2.68757 129.288 -36.6152 -4.99133 -36.6152 3.04473 GPRESSAVG: 96500 -53.9635 1.19854 -6.1682 5.99819 130.428 -36.6613 -4.76142 -35.6792 2.45556 TIMING: 96500 CPU: 833.875, 0.00995673/step Wall: 833.875, 0.00995673/step, 0.00968015 hours remaining, 3802.890625 MB of memory in use. ENERGY: 96500 1865.1278 10267.3159 6905.5282 85.5802 -67751.8405 -636.4175 0.0000 0.0000 21806.4893 -27458.2166 308.2061 -49264.7060 -27318.2197 309.6787 -10.1549 20.9642 310741.7308 26.6620 26.3068 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 -494.247 -284.93 143.66 -284.93 -515.119 -245.662 143.66 -245.662 -358.4 GPRESSURE: 97000 -366.138 -262.399 -28.6936 -147.515 -469.001 -46.1987 247.359 -246.128 -342.589 PRESSAVG: 97000 -50.0697 -23.5852 0.732183 -23.5852 98.4919 -21.0533 0.732183 -21.0533 -0.267527 GPRESSAVG: 97000 -49.8219 -24.0031 1.94012 -24.5488 98.4904 -20.65 -0.0141078 -20.9727 0.390486 TIMING: 97000 CPU: 838.168, 0.0085857/step Wall: 838.168, 0.0085857/step, 0.00715475 hours remaining, 3802.890625 MB of memory in use. ENERGY: 97000 1855.8044 10080.4903 6936.4473 94.1916 -67572.2592 -654.9823 0.0000 0.0000 21995.0162 -27265.2915 310.8707 -49260.3077 -26995.3001 309.5410 -455.9217 -392.5759 310927.0698 16.0515 16.3530 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 -101.172 -256.749 -350.998 -256.749 -134.33 -213.571 -350.998 -213.571 -495.047 GPRESSURE: 97500 10.4022 -128.633 -474.752 -294.539 -128.622 -193.64 -296.727 -267.787 -505.408 PRESSAVG: 97500 60.0569 32.7727 -22.228 32.7727 114.446 -49.3784 -22.228 -49.3784 -1.96885 GPRESSAVG: 97500 59.8175 32.0348 -20.6239 31.4699 114.068 -48.2615 -22.3259 -49.5719 -3.50956 TIMING: 97500 CPU: 842.528, 0.0087205/step Wall: 842.528, 0.0087205/step, 0.0060559 hours remaining, 3802.890625 MB of memory in use. ENERGY: 97500 1810.0505 10241.1680 6924.8725 91.7118 -67580.2609 -709.5442 0.0000 0.0000 22101.2335 -27120.7688 312.3719 -49222.0023 -26787.7824 309.3612 -243.5163 -207.8759 311491.4699 57.5115 56.7920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 846.086 LDB: ============== END OF LOAD BALANCING =============== 846.086 LDB: =============== DONE WITH MIGRATION ================ 846.087 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 846.429 LDB: Largest compute 128 load 0.063367 is 21.1% of average load 0.299765 LDB: Average compute 0.010256 is 3.4% of average load 0.299765 LDB: TIME 846.432 LOAD: AVG 0.299765 MAX 0.339127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.89 MB LDB: TIME 846.434 LOAD: AVG 0.299765 MAX 0.339127 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3802.89 MB LDB: TIME 846.44 LOAD: AVG 0.299765 MAX 0.316117 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3802.89 MB LDB: ============== END OF LOAD BALANCING =============== 846.442 LDB: =============== DONE WITH MIGRATION ================ 846.445 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 269.428 102.649 54.4317 102.649 -470.256 30.8121 54.4317 30.8121 612.742 GPRESSURE: 98000 250.188 84.8695 183.027 157.655 -209.381 63.8438 288.743 -111.885 451.409 PRESSAVG: 98000 10.6146 16.6083 -35.1922 16.6083 69.5277 -8.78576 -35.1922 -8.78576 0.0452795 GPRESSAVG: 98000 10.7998 16.0872 -35.2964 14.8178 72.6398 -9.35006 -35.394 -8.10372 -0.0747817 TIMING: 98000 CPU: 846.819, 0.0085818/step Wall: 846.819, 0.0085818/step, 0.00476766 hours remaining, 3802.890625 MB of memory in use. ENERGY: 98000 1818.9361 10264.7121 6891.3813 80.6014 -67873.9849 -526.0602 0.0000 0.0000 21972.6446 -27371.7696 310.5545 -49344.4141 -27279.0264 310.2524 137.3045 164.0720 311532.1574 26.7292 27.7883 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 440.285 -168.447 15.1716 -168.447 440.419 -232.31 15.1716 -232.31 -93.788 GPRESSURE: 98500 488.318 -121.137 16.7739 34.2341 379.297 -315.673 -112.165 -137.906 12.7414 PRESSAVG: 98500 -92.9512 -5.03502 -35.231 -5.03502 39.6548 -4.92577 -35.231 -4.92577 -18.6198 GPRESSAVG: 98500 -94.3892 -5.57385 -37.6158 -3.88036 37.5601 -6.1194 -35.3197 -6.39116 -17.9523 TIMING: 98500 CPU: 851.053, 0.00846763/step Wall: 851.053, 0.00846763/step, 0.00352818 hours remaining, 3802.890625 MB of memory in use. ENERGY: 98500 1847.8059 10281.4846 6985.2216 86.8094 -67585.8391 -559.7065 0.0000 0.0000 22233.0981 -26711.1260 314.2357 -48944.2241 -26330.6575 309.0169 262.3051 293.4521 312711.2810 -23.9721 -24.9271 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 82.1038 166.85 -44.1611 166.85 -34.6495 -80.4636 -44.1611 -80.4636 -582.579 GPRESSURE: 99000 174.369 53.9033 -104.863 303.306 -105.567 -64.1953 -152.266 76.2252 -531.689 PRESSAVG: 99000 -17.2504 33.4243 -69.4884 33.4243 -44.0577 -3.73618 -69.4884 -3.73618 13.4033 GPRESSAVG: 99000 -14.1238 32.8197 -68.766 31.818 -44.6266 -4.81454 -71.0259 -4.40603 14.834 TIMING: 99000 CPU: 855.454, 0.00880121/step Wall: 855.454, 0.00880121/step, 0.00244478 hours remaining, 3802.890625 MB of memory in use. ENERGY: 99000 1934.9921 10232.4987 6938.6636 90.2084 -67846.9612 -537.5821 0.0000 0.0000 21882.6145 -27305.5659 309.2820 -49188.1805 -27223.0416 311.5595 -178.3750 -154.2958 311083.0065 -15.9683 -14.6388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 859.856 LDB: ============== END OF LOAD BALANCING =============== 859.856 LDB: =============== DONE WITH MIGRATION ================ 859.857 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 860.197 LDB: Largest compute 128 load 0.068729 is 23.0% of average load 0.299026 LDB: Average compute 0.010261 is 3.4% of average load 0.299026 LDB: TIME 860.2 LOAD: AVG 0.299026 MAX 0.335731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3802.89 MB LDB: TIME 860.202 LOAD: AVG 0.299026 MAX 0.335731 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3802.89 MB LDB: TIME 860.204 LOAD: AVG 0.299026 MAX 0.315363 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3802.89 MB LDB: ============== END OF LOAD BALANCING =============== 860.207 LDB: =============== DONE WITH MIGRATION ================ 860.209 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 98.543 54.8547 33.9829 54.8547 559.137 165.933 33.9829 165.933 -183.899 GPRESSURE: 99500 245.798 25.4289 69.2087 -25.8414 435.578 133.838 -102.891 -95.0171 -114.222 PRESSAVG: 99500 -13.7087 30.8616 -23.4997 30.8616 80.2572 -23.4616 -23.4997 -23.4616 -21.0452 GPRESSAVG: 99500 -14.0247 32.1934 -23.3441 29.5981 79.5943 -21.661 -25.6116 -20.7505 -21.0456 TIMING: 99500 CPU: 859.732, 0.00855704/step Wall: 859.732, 0.00855703/step, 0.00118848 hours remaining, 3802.890625 MB of memory in use. ENERGY: 99500 1922.5234 10361.2039 6894.9075 81.3799 -67806.5940 -462.5614 0.0000 0.0000 21856.7342 -27152.4065 308.9163 -49009.1406 -27066.3132 310.6297 157.9270 189.0513 312379.3329 15.1677 14.8413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -308.858 33.2281 -153.676 33.2281 -167.34 107.159 -153.676 107.159 -1023.45 GPRESSURE: 100000 -490.365 120.805 -138.516 69.0883 -101.911 143.824 -134.916 282.407 -898.376 PRESSAVG: 100000 -99.3804 0.0777081 -8.79984 0.0777082 88.4563 -46.1677 -8.79984 -46.1677 -6.06395 GPRESSAVG: 100000 -100.658 0.481357 -8.62333 -0.675221 88.3301 -45.4252 -5.97291 -45.7874 -4.58797 TIMING: 100000 CPU: 864.005, 0.00854641/step Wall: 864.005, 0.00854641/step, 0 hours remaining, 3802.890625 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 1920.1299 10369.0446 6819.2143 86.5796 -67626.5052 -804.4414 0.0000 0.0000 21794.5520 -27441.4262 308.0374 -49235.9782 -27255.3718 309.8614 -499.8814 -496.8842 311695.4286 -5.6627 -5.6388 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: 866.081543 CPUTime: 866.081543 Memory: 3802.890625 MB End of program Application 6218956 resources: utime ~110459s, stime ~458s, Rss ~45476, inblocks ~111613, outblocks ~948968