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 nid00833 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.078644 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/TM31C_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 88.799 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME 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 96 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 1396039085 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 5077 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.10787 Info: TIME FOR READING PDB FILE: 0.119622 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36250 ATOMS Info: 29752 BONDS Info: 39025 ANGLES Info: 45442 DIHEDRALS Info: 323 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29553 RIGID BONDS Info: 79197 DEGREES OF FREEDOM Info: 13076 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 13076 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 212744 amu Info: TOTAL CHARGE = 6.8564e-06 e Info: MASS DENSITY = 0.956222 g/cm^3 Info: ATOM DENSITY = 0.0981183 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.43202 s, 3314.2 MB of memory in use Info: Startup phase 0 took 0.000505924 s, 3314.2 MB of memory in use Info: Startup phase 1 took 0.209968 s, 3323.7 MB of memory in use Info: Startup phase 2 took 0.00049901 s, 3323.7 MB of memory in use Info: Startup phase 3 took 0.000334978 s, 3323.7 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 0.0154351 -0.0107319 0.00200034 Info: LARGEST PATCH (12) HAS 507 ATOMS Info: Startup phase 4 took 0.0274069 s, 3329.95 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 0.00765991 s, 3329.95 MB of memory in use Info: Startup phase 6 took 0.00602913 s, 3329.95 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.010829 s, 3329.95 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 0.00643802 s, 3329.95 MB of memory in use Info: Startup phase 9 took 0.000289917 s, 3329.95 MB of memory in use Info: Startup phase 10 took 8.51154e-05 s, 3329.95 MB of memory in use Info: Finished startup at 1.70207 s, 3329.95 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -1148.71 -34.3517 -152.901 -34.3517 -1277.23 -77.4942 -152.901 -77.4942 -140.25 GPRESSURE: 0 -933.002 -23.1483 -107.946 -15.9951 -1030.32 8.46187 -110.194 8.39879 -483.012 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 184.5102 2177.9863 5587.8089 12.8325 -101325.6490 4827.8059 0.0000 0.0000 24388.8384 -64145.8667 309.9365 -88534.7051 -64141.2146 309.9365 -855.3982 -815.4439 369451.9076 -855.3982 -815.4439 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.83893 LDB: ============== END OF LOAD BALANCING =============== 1.83924 LDB: =============== DONE WITH MIGRATION ================ 1.84022 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.30701 LDB: Largest compute 410 load 0.120462 is 48.3% of average load 0.249617 LDB: Average compute 0.010252 is 4.1% of average load 0.249617 LDB: Partitioning computes with target load 0.024962 LDB: Partitioning compute 91 with load 0.062119 by 3 LDB: Partitioning compute 322 with load 0.101861 by 5 LDB: Partitioning compute 326 with load 0.028795 by 2 LDB: Partitioning compute 336 with load 0.031212 by 2 LDB: Partitioning compute 102 with load 0.061548 by 3 LDB: Partitioning compute 564 with load 0.098478 by 4 LDB: Partitioning compute 568 with load 0.032048 by 2 LDB: Partitioning compute 578 with load 0.028182 by 2 LDB: Partitioning compute 148 with load 0.052360 by 3 LDB: Partitioning compute 1576 with load 0.074511 by 3 LDB: Partitioning compute 159 with load 0.063850 by 3 LDB: Partitioning compute 1818 with load 0.071564 by 3 LDB: Partitioning compute 1832 with load 0.028019 by 2 LDB: Partitioning compute 165 with load 0.043609 by 2 LDB: Partitioning compute 1950 with load 0.056897 by 3 LDB: Partitioning compute 112 with load 0.064048 by 3 LDB: Partitioning compute 784 with load 0.090323 by 4 LDB: Partitioning compute 104 with load 0.048603 by 2 LDB: Partitioning compute 608 with load 0.077383 by 4 LDB: Partitioning compute 612 with load 0.025811 by 2 LDB: Partitioning compute 110 with load 0.053534 by 3 LDB: Partitioning compute 740 with load 0.082087 by 4 LDB: Partitioning compute 754 with load 0.025037 by 2 LDB: Partitioning compute 134 with load 0.066440 by 3 LDB: Partitioning compute 1268 with load 0.097234 by 4 LDB: Partitioning compute 1272 with load 0.028906 by 2 LDB: Partitioning compute 103 with load 0.063007 by 3 LDB: Partitioning compute 586 with load 0.084971 by 4 LDB: Partitioning compute 590 with load 0.029736 by 2 LDB: Partitioning compute 600 with load 0.026119 by 2 LDB: Partitioning compute 131 with load 0.070712 by 3 LDB: Partitioning compute 1202 with load 0.101824 by 5 LDB: Partitioning compute 1206 with load 0.028580 by 2 LDB: Partitioning compute 1216 with load 0.026058 by 2 LDB: Partitioning compute 154 with load 0.045774 by 2 LDB: Partitioning compute 1708 with load 0.078428 by 4 LDB: Partitioning compute 98 with load 0.061411 by 3 LDB: Partitioning compute 476 with load 0.082476 by 4 LDB: Partitioning compute 480 with load 0.027954 by 2 LDB: Partitioning compute 136 with load 0.075600 by 4 LDB: Partitioning compute 1312 with load 0.105288 by 5 LDB: Partitioning compute 1316 with load 0.027822 by 2 LDB: Partitioning compute 1326 with load 0.025635 by 2 LDB: Partitioning compute 113 with load 0.063401 by 3 LDB: Partitioning compute 806 with load 0.106958 by 5 LDB: Partitioning compute 810 with load 0.033549 by 2 LDB: Partitioning compute 820 with load 0.034103 by 2 LDB: Partitioning compute 157 with load 0.044345 by 2 LDB: Partitioning compute 1774 with load 0.071696 by 3 LDB: Partitioning compute 126 with load 0.061505 by 3 LDB: Partitioning compute 1092 with load 0.098154 by 4 LDB: Partitioning compute 1096 with load 0.031516 by 2 LDB: Partitioning compute 1106 with load 0.027905 by 2 LDB: Partitioning compute 101 with load 0.054648 by 3 LDB: Partitioning compute 542 with load 0.090995 by 4 LDB: Partitioning compute 546 with load 0.029805 by 2 LDB: Partitioning compute 556 with load 0.032596 by 2 LDB: Partitioning compute 92 with load 0.071627 by 3 LDB: Partitioning compute 344 with load 0.107790 by 5 LDB: Partitioning compute 348 with load 0.027776 by 2 LDB: Partitioning compute 358 with load 0.031766 by 2 LDB: Partitioning compute 122 with load 0.063212 by 3 LDB: Partitioning compute 1004 with load 0.086191 by 4 LDB: Partitioning compute 1008 with load 0.029447 by 2 LDB: Partitioning compute 99 with load 0.050552 by 3 LDB: Partitioning compute 498 with load 0.076745 by 4 LDB: Partitioning compute 502 with load 0.028983 by 2 LDB: Partitioning compute 512 with load 0.025524 by 2 LDB: Partitioning compute 143 with load 0.061717 by 3 LDB: Partitioning compute 1466 with load 0.093831 by 4 LDB: Partitioning compute 1470 with load 0.028623 by 2 LDB: Partitioning compute 166 with load 0.036240 by 2 LDB: Partitioning compute 1972 with load 0.053255 by 3 LDB: Partitioning compute 164 with load 0.044797 by 2 LDB: Partitioning compute 1928 with load 0.068077 by 3 LDB: Partitioning compute 1932 with load 0.026346 by 2 LDB: Partitioning compute 155 with load 0.053491 by 3 LDB: Partitioning compute 1730 with load 0.074301 by 3 LDB: Partitioning compute 88 with load 0.069764 by 3 LDB: Partitioning compute 256 with load 0.107907 by 5 LDB: Partitioning compute 260 with load 0.031052 by 2 LDB: Partitioning compute 270 with load 0.031047 by 2 LDB: Partitioning compute 147 with load 0.053070 by 3 LDB: Partitioning compute 1554 with load 0.082006 by 4 LDB: Partitioning compute 109 with load 0.060075 by 3 LDB: Partitioning compute 718 with load 0.080369 by 4 LDB: Partitioning compute 732 with load 0.029141 by 2 LDB: Partitioning compute 133 with load 0.077499 by 4 LDB: Partitioning compute 1246 with load 0.111984 by 5 LDB: Partitioning compute 1250 with load 0.028495 by 2 LDB: Partitioning compute 1260 with load 0.026534 by 2 LDB: Partitioning compute 130 with load 0.073247 by 3 LDB: Partitioning compute 1180 with load 0.104798 by 5 LDB: Partitioning compute 1184 with load 0.032618 by 2 LDB: Partitioning compute 1194 with load 0.026122 by 2 LDB: Partitioning compute 105 with load 0.058453 by 3 LDB: Partitioning compute 630 with load 0.102195 by 5 LDB: Partitioning compute 634 with load 0.028934 by 2 LDB: Partitioning compute 644 with load 0.025018 by 2 LDB: Partitioning compute 151 with load 0.051917 by 3 LDB: Partitioning compute 1642 with load 0.076392 by 4 LDB: Partitioning compute 84 with load 0.076036 by 4 LDB: Partitioning compute 168 with load 0.118205 by 5 LDB: Partitioning compute 172 with load 0.035456 by 2 LDB: Partitioning compute 182 with load 0.030924 by 2 LDB: Partitioning compute 95 with load 0.069066 by 3 LDB: Partitioning compute 410 with load 0.120462 by 5 LDB: Partitioning compute 414 with load 0.033000 by 2 LDB: Partitioning compute 424 with load 0.030118 by 2 LDB: Partitioning compute 152 with load 0.057557 by 3 LDB: Partitioning compute 1664 with load 0.080082 by 4 LDB: Partitioning compute 1668 with load 0.029052 by 2 LDB: Partitioning compute 1678 with load 0.026853 by 2 LDB: Partitioning compute 116 with load 0.057474 by 3 LDB: Partitioning compute 872 with load 0.107597 by 5 LDB: Partitioning compute 876 with load 0.028308 by 2 LDB: Partitioning compute 886 with load 0.026597 by 2 LDB: Partitioning compute 127 with load 0.068119 by 3 LDB: Partitioning compute 1114 with load 0.071706 by 3 LDB: Partitioning compute 1118 with load 0.032169 by 2 LDB: Partitioning compute 1128 with load 0.029783 by 2 LDB: Partitioning compute 137 with load 0.068539 by 3 LDB: Partitioning compute 1334 with load 0.098334 by 4 LDB: Partitioning compute 1338 with load 0.029321 by 2 LDB: Partitioning compute 1348 with load 0.027029 by 2 LDB: Partitioning compute 96 with load 0.077101 by 4 LDB: Partitioning compute 432 with load 0.109311 by 5 LDB: Partitioning compute 436 with load 0.030675 by 2 LDB: Partitioning compute 446 with load 0.035278 by 2 LDB: Partitioning compute 158 with load 0.059392 by 3 LDB: Partitioning compute 1796 with load 0.089066 by 4 LDB: Partitioning compute 1800 with load 0.025086 by 2 LDB: Partitioning compute 1810 with load 0.026512 by 2 LDB: Partitioning compute 119 with load 0.042886 by 2 LDB: Partitioning compute 938 with load 0.069947 by 3 LDB: Partitioning compute 123 with load 0.048206 by 2 LDB: Partitioning compute 1026 with load 0.075596 by 4 LDB: Partitioning compute 140 with load 0.059791 by 3 LDB: Partitioning compute 1400 with load 0.090925 by 4 LDB: Partitioning compute 1404 with load 0.026205 by 2 LDB: Partitioning compute 1414 with load 0.026873 by 2 LDB: Partitioning compute 144 with load 0.066937 by 3 LDB: Partitioning compute 1488 with load 0.088292 by 4 LDB: Partitioning compute 1492 with load 0.028630 by 2 LDB: Partitioning compute 117 with load 0.074356 by 3 LDB: Partitioning compute 894 with load 0.074596 by 3 LDB: Partitioning compute 898 with load 0.029417 by 2 LDB: Partitioning compute 908 with load 0.029938 by 2 LDB: Partitioning compute 89 with load 0.068838 by 3 LDB: Partitioning compute 278 with load 0.086947 by 4 LDB: Partitioning compute 282 with load 0.032768 by 2 LDB: Partitioning compute 292 with load 0.028427 by 2 LDB: Partitioning compute 161 with load 0.049868 by 2 LDB: Partitioning compute 1862 with load 0.074927 by 4 LDB: Partitioning compute 106 with load 0.066167 by 3 LDB: Partitioning compute 652 with load 0.086676 by 4 LDB: Partitioning compute 139 with load 0.049113 by 2 LDB: Partitioning compute 1378 with load 0.082494 by 4 LDB: Partitioning compute 85 with load 0.072952 by 3 LDB: Partitioning compute 190 with load 0.111268 by 5 LDB: Partitioning compute 194 with load 0.032802 by 2 LDB: Partitioning compute 204 with load 0.032261 by 2 LDB: Partitioning compute 138 with load 0.072645 by 3 LDB: Partitioning compute 1356 with load 0.100955 by 5 LDB: Partitioning compute 1360 with load 0.027613 by 2 LDB: Partitioning compute 1370 with load 0.031930 by 2 LDB: Partitioning compute 167 with load 0.031769 by 2 LDB: Partitioning compute 1994 with load 0.046384 by 2 LDB: Partitioning compute 90 with load 0.045785 by 2 LDB: Partitioning compute 300 with load 0.070508 by 3 LDB: Partitioning compute 146 with load 0.055897 by 3 LDB: Partitioning compute 1532 with load 0.077959 by 4 LDB: Partitioning compute 1536 with load 0.027110 by 2 LDB: Partitioning compute 145 with load 0.051932 by 3 LDB: Partitioning compute 1510 with load 0.089317 by 4 LDB: Partitioning compute 1514 with load 0.032600 by 2 LDB: Partitioning compute 118 with load 0.042358 by 2 LDB: Partitioning compute 916 with load 0.070899 by 3 LDB: Partitioning compute 97 with load 0.056964 by 3 LDB: Partitioning compute 454 with load 0.078963 by 4 LDB: Partitioning compute 468 with load 0.026301 by 2 LDB: Partitioning compute 160 with load 0.032032 by 2 LDB: Partitioning compute 1840 with load 0.046069 by 2 LDB: Partitioning compute 125 with load 0.040311 by 2 LDB: Partitioning compute 1070 with load 0.060218 by 3 LDB: Partitioning compute 111 with load 0.050772 by 3 LDB: Partitioning compute 762 with load 0.064493 by 3 LDB: Partitioning compute 153 with load 0.042910 by 2 LDB: Partitioning compute 1686 with load 0.058289 by 3 LDB: Partitioning compute 132 with load 0.070203 by 3 LDB: Partitioning compute 1224 with load 0.100100 by 5 LDB: Partitioning compute 1228 with load 0.030020 by 2 LDB: Partitioning compute 124 with load 0.062659 by 3 LDB: Partitioning compute 1048 with load 0.072027 by 3 LDB: Partitioning compute 1052 with load 0.027601 by 2 LDB: Partitioning compute 128 with load 0.036853 by 2 LDB: Partitioning compute 1136 with load 0.053921 by 3 LDB: Partitioning compute 1140 with load 0.027062 by 2 LDB: Partitioning compute 107 with load 0.056410 by 3 LDB: Partitioning compute 674 with load 0.093320 by 4 LDB: Partitioning compute 678 with load 0.025555 by 2 LDB: Partitioning compute 87 with load 0.063524 by 3 LDB: Partitioning compute 234 with load 0.095067 by 4 LDB: Partitioning compute 238 with load 0.025784 by 2 LDB: Partitioning compute 248 with load 0.029574 by 2 LDB: Partitioning compute 108 with load 0.067722 by 3 LDB: Partitioning compute 696 with load 0.097874 by 4 LDB: Partitioning compute 700 with load 0.026512 by 2 LDB: Partitioning compute 710 with load 0.028087 by 2 LDB: Partitioning compute 129 with load 0.051411 by 3 LDB: Partitioning compute 1158 with load 0.108654 by 5 LDB: Partitioning compute 1162 with load 0.034000 by 2 LDB: Partitioning compute 1172 with load 0.030007 by 2 LDB: Partitioning compute 150 with load 0.056073 by 3 LDB: Partitioning compute 1620 with load 0.075105 by 4 LDB: Partitioning compute 162 with load 0.047807 by 2 LDB: Partitioning compute 1884 with load 0.063762 by 3 LDB: Partitioning compute 86 with load 0.068425 by 3 LDB: Partitioning compute 212 with load 0.101172 by 5 LDB: Partitioning compute 216 with load 0.027666 by 2 LDB: Partitioning compute 226 with load 0.025917 by 2 LDB: Partitioning compute 93 with load 0.068242 by 3 LDB: Partitioning compute 366 with load 0.093845 by 4 LDB: Partitioning compute 370 with load 0.029621 by 2 LDB: Partitioning compute 380 with load 0.032585 by 2 LDB: Partitioning compute 156 with load 0.048627 by 2 LDB: Partitioning compute 1752 with load 0.062051 by 3 LDB: Partitioning compute 141 with load 0.070920 by 3 LDB: Partitioning compute 1422 with load 0.106546 by 5 LDB: Partitioning compute 1426 with load 0.031599 by 2 LDB: Partitioning compute 1436 with load 0.028531 by 2 LDB: Partitioning compute 142 with load 0.069325 by 3 LDB: Partitioning compute 1444 with load 0.095474 by 4 LDB: Partitioning compute 1458 with load 0.025819 by 2 LDB: Partitioning compute 135 with load 0.064297 by 3 LDB: Partitioning compute 1290 with load 0.101361 by 5 LDB: Partitioning compute 1294 with load 0.027916 by 2 LDB: Partitioning compute 1304 with load 0.025991 by 2 LDB: Partitioning compute 115 with load 0.058320 by 3 LDB: Partitioning compute 850 with load 0.080690 by 4 LDB: Partitioning compute 854 with load 0.028022 by 2 LDB: Partitioning compute 864 with load 0.029188 by 2 LDB: Partitioning compute 149 with load 0.058878 by 3 LDB: Partitioning compute 1598 with load 0.088593 by 4 LDB: Partitioning compute 94 with load 0.053033 by 3 LDB: Partitioning compute 388 with load 0.083792 by 4 LDB: Partitioning compute 392 with load 0.025939 by 2 LDB: Partitioning compute 163 with load 0.045822 by 2 LDB: Partitioning compute 1906 with load 0.059861 by 3 LDB: Partitioning compute 100 with load 0.058424 by 3 LDB: Partitioning compute 520 with load 0.083421 by 4 LDB: Partitioning compute 524 with load 0.029852 by 2 LDB: Partitioning compute 534 with load 0.030625 by 2 LDB: Partitioning compute 121 with load 0.052696 by 3 LDB: Partitioning compute 982 with load 0.082471 by 4 LDB: Partitioning compute 120 with load 0.059397 by 3 LDB: Partitioning compute 960 with load 0.088269 by 4 LDB: Partitioning compute 964 with load 0.030416 by 2 LDB: Partitioning compute 974 with load 0.025920 by 2 LDB: Partitioning compute 114 with load 0.063108 by 3 LDB: Partitioning compute 828 with load 0.087926 by 4 LDB: Partitioning compute 832 with load 0.026731 by 2 LDB: Partitioning compute 842 with load 0.025439 by 2 LDB: Increased migratable compute count from 2352 to 2847 LDB: Largest unpartitionable compute is 0.016521 LDB: ============== END OF LOAD BALANCING =============== 2.31175 LDB: =============== DONE WITH MIGRATION ================ 2.31759 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0146143 s/step 0.0845735 days/ns 3329.95 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.43602 LDB: ============== END OF LOAD BALANCING =============== 2.43616 LDB: =============== DONE WITH MIGRATION ================ 2.43784 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.89925 LDB: Largest compute 3197 load 0.026955 is 10.8% of average load 0.248895 LDB: Average compute 0.008455 is 3.4% of average load 0.248895 LDB: TIME 2.90217 LOAD: AVG 0.248895 MAX 0.459999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3329.95 MB LDB: TIME 2.91142 LOAD: AVG 0.248895 MAX 0.298602 PROXIES: TOTAL 1020 MAXPE 20 MAXPATCH 17 TorusLB MEM: 3329.95 MB LDB: ============== END OF LOAD BALANCING =============== 2.91945 LDB: =============== DONE WITH MIGRATION ================ 2.92554 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0143453 s/step 0.0830168 days/ns 3353.95 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.33438 LDB: Largest compute 3253 load 0.038138 is 11.8% of average load 0.322201 LDB: Average compute 0.011096 is 3.4% of average load 0.322201 LDB: TIME 3.33652 LOAD: AVG 0.322201 MAX 0.399393 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3383.95 MB LDB: TIME 3.33855 LOAD: AVG 0.322201 MAX 0.399393 PROXIES: TOTAL 1020 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3383.95 MB LDB: TIME 3.38094 LOAD: AVG 0.322201 MAX 0.339908 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3383.95 MB LDB: ============== END OF LOAD BALANCING =============== 3.38551 LDB: =============== DONE WITH MIGRATION ================ 3.38975 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0102147 s/step 0.0591128 days/ns 3383.95 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.7943 LDB: Largest compute 2963 load 0.038934 is 11.8% of average load 0.329393 LDB: Average compute 0.011190 is 3.4% of average load 0.329393 LDB: TIME 3.7965 LOAD: AVG 0.329393 MAX 0.379571 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3389.95 MB LDB: TIME 3.79873 LOAD: AVG 0.329393 MAX 0.379571 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3389.95 MB LDB: TIME 3.8148 LOAD: AVG 0.329393 MAX 0.347399 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3389.95 MB LDB: ============== END OF LOAD BALANCING =============== 3.81743 LDB: =============== DONE WITH MIGRATION ================ 3.82149 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0100041 s/step 0.0578942 days/ns 3389.95 MB memory Info: Benchmark time: 128 CPUs 0.00940773 s/step 0.0544429 days/ns 3389.95 MB memory Info: Benchmark time: 128 CPUs 0.0094981 s/step 0.0549659 days/ns 3395.95 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 0.005 seconds, 3558.199 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, 3558.199 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -1258.65 -187.42 18.5254 -187.42 -1009.86 282.566 18.5254 282.566 -282.615 GPRESSURE: 500 -1017.49 -135.711 114.918 -196.88 -907.391 239.103 20.2089 173.111 -51.6538 PRESSAVG: 500 -880.095 -22.0743 -28.5303 -22.0743 -842.002 58.4807 -28.5303 58.4807 0.0621775 GPRESSAVG: 500 -879.948 -22.3896 -29.8928 -24.0229 -842.775 58.56 -28.2961 56.6016 -0.253216 TIMING: 500 CPU: 5.38426, 0.0106679/step Wall: 5.38426, 0.0106679/step, 0.29485 hours remaining, 3558.199219 MB of memory in use. ENERGY: 500 1583.4541 8837.9489 6699.4531 81.5923 -87197.1995 1889.0035 0.0000 0.0000 24438.1569 -43667.5906 310.5633 -68105.7475 -41481.1346 211.9180 -850.3770 -658.8433 358231.9433 -574.0116 -574.3256 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, 3642.488 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.002 seconds, 3642.488 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -36.1559 -64.2757 196.133 -64.2757 -487.047 -244.675 196.133 -244.675 -201.638 GPRESSURE: 1000 45.3193 82.1982 263.622 -7.01394 -385.857 -18.1571 107.777 -98.8064 -116.208 PRESSAVG: 1000 -463.47 -17.3409 -26.6291 -17.3409 -456.516 -39.0672 -26.6291 -39.0672 -1.70644 GPRESSAVG: 1000 -463.204 -18.5271 -27.6145 -19.0487 -458.74 -39.7787 -27.3368 -35.7438 -1.58603 TIMING: 1000 CPU: 10.3539, 0.00993924/step Wall: 10.3539, 0.00993924/step, 0.273329 hours remaining, 3642.488281 MB of memory in use. ENERGY: 1000 1798.3964 10208.1730 6872.6529 85.6441 -83298.1073 1085.5613 0.0000 0.0000 24669.0416 -38578.6380 313.4974 -63247.6796 -37722.0743 286.8549 -241.6136 -152.2486 356865.0083 -307.2310 -307.8433 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 0.184 seconds, 3654.488 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3654.488 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -319.588 -23.5057 -207.647 -23.5057 -546.07 -164.192 -207.647 -164.192 -401.55 GPRESSURE: 1500 -220.02 -82.9771 -257.193 -121.757 -514.134 -168.047 -240.395 117.178 -417.442 PRESSAVG: 1500 -278.878 -23.4622 1.22189 -23.4622 -415.593 32.763 1.22189 32.763 1.81971 GPRESSAVG: 1500 -278.577 -24.2846 -0.541299 -22.0621 -415.837 30.9791 -0.424284 34.1005 1.42588 TIMING: 1500 CPU: 15.6676, 0.0106275/step Wall: 15.6676, 0.0106275/step, 0.29078 hours remaining, 3654.488281 MB of memory in use. ENERGY: 1500 1889.4499 10463.0380 6893.5094 88.5771 -81682.9032 668.5332 0.0000 0.0000 24187.2468 -37492.5488 307.3747 -61679.7956 -37284.2893 304.6111 -422.4024 -383.8654 357120.4303 -230.8837 -230.9963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 19.5447 LDB: ============== END OF LOAD BALANCING =============== 19.5448 LDB: =============== DONE WITH MIGRATION ================ 19.5458 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19.9433 LDB: Largest compute 3335 load 0.046718 is 14.4% of average load 0.324156 LDB: Average compute 0.011085 is 3.4% of average load 0.324156 LDB: TIME 19.9464 LOAD: AVG 0.324156 MAX 0.383101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3654.49 MB LDB: TIME 19.9477 LOAD: AVG 0.324156 MAX 0.383101 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3654.49 MB LDB: TIME 19.9628 LOAD: AVG 0.324156 MAX 0.341863 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3654.49 MB LDB: ============== END OF LOAD BALANCING =============== 19.9653 LDB: =============== DONE WITH MIGRATION ================ 19.9674 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 0.005 seconds, 3672.488 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, 3672.488 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -713.821 6.20456 99.4585 6.20456 -516.972 124.502 99.4585 124.502 -67.4955 GPRESSURE: 2000 -649.903 -176.817 -31.8881 42.7688 -567.459 245.472 194.97 140.537 -5.71386 PRESSAVG: 2000 -302.595 4.97728 28.0851 4.97728 -338.325 60.9403 28.0851 60.9403 3.56778 GPRESSAVG: 2000 -302.425 3.99012 27.2099 3.55215 -336.897 61.8196 30.3921 61.6931 4.81513 TIMING: 2000 CPU: 20.567, 0.00979876/step Wall: 20.567, 0.00979876/step, 0.266744 hours remaining, 3672.488281 MB of memory in use. ENERGY: 2000 1938.5364 10255.6561 6963.3951 99.1775 -81578.8165 729.8632 0.0000 0.0000 24359.3812 -37232.8069 309.5622 -61592.1882 -37040.0484 306.7135 -432.7630 -407.6918 354796.8212 -212.4506 -211.5026 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 0.180 seconds, 3684.488 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, 3684.488 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 107.029 281.303 142.248 281.303 83.648 -88.7469 142.248 -88.7469 -553.23 GPRESSURE: 2500 21.1793 299.848 171.873 181.806 -12.9862 -57.8774 143.32 -26.6533 -388.093 PRESSAVG: 2500 -223.292 -42.1219 66.987 -42.1219 -280.177 16.2794 66.987 16.2794 -14.5801 GPRESSAVG: 2500 -222.082 -42.749 64.2411 -42.2194 -281.869 16.7061 65.6703 15.885 -13.4945 TIMING: 2500 CPU: 25.5011, 0.00986829/step Wall: 25.5011, 0.00986829/step, 0.267266 hours remaining, 3684.488281 MB of memory in use. ENERGY: 2500 1917.7389 10546.5925 6966.6462 95.1594 -81290.2224 798.9839 0.0000 0.0000 24399.3197 -36565.7816 310.0697 -60965.1014 -36346.8375 308.5644 -120.8508 -126.6332 354812.9140 -172.6831 -172.4816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.005 seconds, 3690.488 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 -3.17406 53.3267 98.4483 53.3267 -3.85365 98.5104 98.4483 98.5104 -124.038 GPRESSURE: 3000 68.4621 24.6008 -9.10182 144.076 0.366731 165.954 16.2763 91.3725 -118.32 PRESSAVG: 3000 -86.3428 -3.35949 -14.3805 -3.35949 -297.467 20.0743 -14.3805 20.0743 6.8641 GPRESSAVG: 3000 -86.2859 -3.27473 -13.5234 -2.80967 -296.903 23.0045 -14.4253 21.114 5.62387 TIMING: 3000 CPU: 30.2915, 0.00958065/step Wall: 30.2915, 0.00958065/step, 0.258145 hours remaining, 3690.488281 MB of memory in use. ENERGY: 3000 1924.7838 10284.3189 6983.8931 86.9841 -81417.4270 764.9730 0.0000 0.0000 24307.1612 -37065.3129 308.8986 -61372.4741 -36932.1020 310.5046 -43.6887 -16.4971 354807.5302 -125.6485 -125.8551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 35.0545 LDB: ============== END OF LOAD BALANCING =============== 35.0547 LDB: =============== DONE WITH MIGRATION ================ 35.0557 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35.4477 LDB: Largest compute 1840 load 0.051012 is 15.6% of average load 0.327778 LDB: Average compute 0.011208 is 3.4% of average load 0.327778 LDB: TIME 35.4509 LOAD: AVG 0.327778 MAX 0.377503 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3690.49 MB LDB: TIME 35.4533 LOAD: AVG 0.327778 MAX 0.377503 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3690.49 MB LDB: TIME 35.4656 LOAD: AVG 0.327778 MAX 0.345715 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3690.49 MB LDB: ============== END OF LOAD BALANCING =============== 35.4684 LDB: =============== DONE WITH MIGRATION ================ 35.4712 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, 3690.488 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 -140.354 -77.8741 136.704 -77.8741 -38.7607 125.62 136.704 125.62 -582.995 GPRESSURE: 3500 -51.0908 -18.1551 202.654 -115.846 17.4034 144.673 -14.0489 14.772 -593.197 PRESSAVG: 3500 -50.6781 -5.8685 -8.81946 -5.8685 -129.592 -5.80189 -8.81946 -5.80189 -0.925133 GPRESSAVG: 3500 -50.9374 -5.16922 -6.4654 -5.22981 -128.86 -5.51506 -8.4626 -5.40511 -0.870726 TIMING: 3500 CPU: 35.1281, 0.00967321/step Wall: 35.1281, 0.00967321/step, 0.259296 hours remaining, 3690.488281 MB of memory in use. ENERGY: 3500 1851.9727 10360.4167 6948.2373 103.3046 -81100.6612 672.4581 0.0000 0.0000 24385.9759 -36778.2959 309.9002 -61164.2718 -36694.2836 309.7100 -254.0366 -208.9613 354229.2362 -60.3983 -60.2228 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 0.005 seconds, 3708.488 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 -231.705 -332.813 23.0656 -332.813 -194.978 229.468 23.0656 229.468 -709.641 GPRESSURE: 4000 -115.274 -342.373 161.376 -420.445 -158.939 245.649 24.9969 132.046 -807.337 PRESSAVG: 4000 -25.5171 -31.928 -29.4969 -31.928 -14.8254 -5.5165 -29.4969 -5.5165 -5.70954 GPRESSAVG: 4000 -26.1361 -31.0994 -30.3627 -33.0784 -15.7088 -7.11803 -28.496 -5.99744 -3.88729 TIMING: 4000 CPU: 39.8709, 0.00948573/step Wall: 39.8709, 0.00948573/step, 0.252953 hours remaining, 3708.488281 MB of memory in use. ENERGY: 4000 1925.2083 10417.6111 6941.1079 91.2642 -81195.3610 502.7077 0.0000 0.0000 24124.0970 -37193.3648 306.5722 -61317.4619 -37127.3938 309.2637 -378.7745 -360.5165 352763.1152 -15.3507 -15.2441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.005 seconds, 3726.488 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 -58.4408 58.9567 7.77141 58.9567 -184.305 -128.005 7.77141 -128.005 286.236 GPRESSURE: 4500 12.7876 60.5895 128.003 -101.04 -133.001 -161 -8.96577 -176.647 299.815 PRESSAVG: 4500 -48.9139 -36.0372 14.8586 -36.0372 8.39347 -27.0677 14.8586 -27.0677 -1.51768 GPRESSAVG: 4500 -49.7114 -36.3616 14.7639 -35.3029 9.76324 -26.8372 13.4763 -27.1313 -2.98823 TIMING: 4500 CPU: 44.6676, 0.00959337/step Wall: 44.6676, 0.00959337/step, 0.254491 hours remaining, 3726.488281 MB of memory in use. ENERGY: 4500 1872.2038 10513.4886 6945.8381 82.2743 -81216.9457 451.2896 0.0000 0.0000 24559.2331 -36792.6181 312.1019 -61351.8513 -36564.5799 309.9018 14.4967 59.8669 351788.2468 -14.0127 -14.3121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 50.4131 LDB: ============== END OF LOAD BALANCING =============== 50.4133 LDB: =============== DONE WITH MIGRATION ================ 50.4142 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50.8096 LDB: Largest compute 3335 load 0.056604 is 17.2% of average load 0.330021 LDB: Average compute 0.011248 is 3.4% of average load 0.330021 LDB: TIME 50.8119 LOAD: AVG 0.330021 MAX 0.370733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3726.49 MB LDB: TIME 50.8142 LOAD: AVG 0.330021 MAX 0.370733 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3726.49 MB LDB: TIME 50.8218 LOAD: AVG 0.330021 MAX 0.348006 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3726.49 MB LDB: ============== END OF LOAD BALANCING =============== 50.8238 LDB: =============== DONE WITH MIGRATION ================ 50.8262 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 0.037 seconds, 3732.488 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 -126.053 -17.3514 119.647 -17.3514 -201.488 -65.1994 119.647 -65.1994 -844.207 GPRESSURE: 5000 -60.5148 -97.003 200.497 -104.176 -225.197 -185.213 -118.712 29.526 -796.613 PRESSAVG: 5000 -7.25953 27.9821 -2.41701 27.9821 -40.4791 11.6013 -2.41701 11.6013 4.93393 GPRESSAVG: 5000 -5.93809 27.5842 -2.01703 27.5458 -38.9677 12.472 -1.38891 9.47537 4.04171 TIMING: 5000 CPU: 49.5643, 0.00979326/step Wall: 49.5642, 0.00979326/step, 0.258433 hours remaining, 3732.488281 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 1883.9621 10451.3757 6892.3480 95.2412 -81304.7712 623.3965 0.0000 0.0000 24378.5038 -36979.9438 309.8052 -61358.4476 -36873.8165 310.8238 -390.5829 -360.7750 351815.6399 -14.2682 -13.6214 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 48.1043 -161.002 -298.292 -161.002 -298.536 297.074 -298.292 297.074 995.086 GPRESSURE: 5500 97.8713 -259.889 -386.115 -217.223 -213.821 376.951 -288.424 129.242 968.964 PRESSAVG: 5500 -64.0903 37.7635 -37.8176 37.7635 -48.5652 -44.5889 -37.8176 -44.5889 10.2653 GPRESSAVG: 5500 -65.4143 39.6195 -38.7183 36.8977 -47.1107 -44.5079 -37.8534 -43.9457 10.4886 TIMING: 5500 CPU: 54.2635, 0.00939847/step Wall: 54.2635, 0.00939847/step, 0.24671 hours remaining, 3738.488281 MB of memory in use. ENERGY: 5500 1973.2839 10534.5995 6884.1240 99.5835 -81209.7840 615.6241 0.0000 0.0000 24438.4944 -36664.0746 310.5676 -61102.5690 -36503.7922 310.1153 248.2180 284.3381 350786.9823 -34.1301 -34.0121 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 26.752 -450.68 -99.4411 -450.68 -389.215 -138.805 -99.4411 -138.805 -361.253 GPRESSURE: 6000 107.599 -329.782 -148.786 -470.575 -381.732 -198.048 15.9909 -9.68473 -402.927 PRESSAVG: 6000 -66.4577 -34.8281 -8.50198 -34.8281 8.74178 -10.5246 -8.50198 -10.5246 -1.33174 GPRESSAVG: 6000 -64.8048 -35.1326 -7.73226 -36.4786 7.83855 -10.9491 -8.4407 -11.7283 -1.49835 TIMING: 6000 CPU: 58.9977, 0.0094684/step Wall: 58.9977, 0.0094684/step, 0.24723 hours remaining, 3744.488281 MB of memory in use. ENERGY: 6000 1896.7109 10409.9782 6901.1932 79.7831 -81186.5477 491.0490 0.0000 0.0000 24465.1776 -36942.6557 310.9067 -61407.8333 -36753.3827 311.2314 -241.2384 -225.6866 352162.3536 -19.6825 -19.4882 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 271.136 -256.123 222.306 -256.123 -40.5239 36.5578 222.306 36.5578 336.093 GPRESSURE: 6500 250.822 -140.595 64.122 -255.187 -9.20688 1.25311 -7.22897 16.7763 429.138 PRESSAVG: 6500 -26.9937 -52.2426 57.7166 -52.2426 -44.5368 17.8837 57.7166 17.8837 -4.76318 GPRESSAVG: 6500 -27.8132 -52.2514 57.4667 -50.4472 -44.6316 17.7738 57.5955 17.454 -5.6386 TIMING: 6500 CPU: 64.0082, 0.010021/step Wall: 64.0082, 0.010021/step, 0.260266 hours remaining, 3750.488281 MB of memory in use. ENERGY: 6500 1880.8726 10466.1812 6890.3764 79.4568 -81176.2203 613.1318 0.0000 0.0000 24610.1298 -36636.0718 312.7487 -61246.2016 -36322.9989 310.2827 188.9019 223.5844 351584.2504 -25.4312 -26.0278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 65.8822 LDB: ============== END OF LOAD BALANCING =============== 65.8823 LDB: =============== DONE WITH MIGRATION ================ 65.8834 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66.2637 LDB: Largest compute 1840 load 0.060645 is 18.4% of average load 0.329051 LDB: Average compute 0.011303 is 3.4% of average load 0.329051 LDB: TIME 66.2669 LOAD: AVG 0.329051 MAX 0.365883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3750.49 MB LDB: TIME 66.2683 LOAD: AVG 0.329051 MAX 0.365883 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3750.49 MB LDB: TIME 66.2741 LOAD: AVG 0.329051 MAX 0.347056 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3750.49 MB LDB: ============== END OF LOAD BALANCING =============== 66.276 LDB: =============== DONE WITH MIGRATION ================ 66.2786 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 -98.2182 49.6524 -180.199 49.6524 256.24 2.06786 -180.199 2.06786 52.7061 GPRESSURE: 7000 71.9606 3.78582 -201.919 34.9603 207.024 144.08 -163.892 -37.5456 50.4644 PRESSAVG: 7000 -139.38 -31.2007 -3.9612 -31.2007 -64.7499 28.565 -3.9612 28.565 2.71341 GPRESSAVG: 7000 -140.181 -30.7666 -2.9843 -29.5202 -64.8686 29.4114 -3.80716 30.3764 2.15379 TIMING: 7000 CPU: 68.7514, 0.00948653/step Wall: 68.7514, 0.00948653/step, 0.245069 hours remaining, 3750.488281 MB of memory in use. ENERGY: 7000 1853.7248 10358.2121 6933.2420 89.7359 -81227.7894 624.9258 0.0000 0.0000 24391.4979 -36976.4510 309.9703 -61367.9489 -36818.7279 311.1974 70.2426 109.8162 352343.3654 -67.1387 -67.6320 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 309.865 197.07 -345.956 197.07 -225.34 255.422 -345.956 255.422 -56.6183 GPRESSURE: 7500 192.274 162.225 -416.311 310.204 -127.982 340.629 -379.939 -68.1128 9.31555 PRESSAVG: 7500 -114.222 15.9088 -39.1243 15.9088 -26.7547 37.1128 -39.1243 37.1128 -4.99679 GPRESSAVG: 7500 -114.329 16.3212 -38.3814 16.4139 -27.1366 38.2616 -39.1368 34.8559 -4.01492 TIMING: 7500 CPU: 73.5298, 0.00955666/step Wall: 73.5298, 0.00955666/step, 0.245553 hours remaining, 3750.488281 MB of memory in use. ENERGY: 7500 1870.7434 10536.0407 6899.0018 101.1038 -81432.6778 681.9501 0.0000 0.0000 24483.4835 -36860.3546 311.1393 -61343.8381 -36730.1303 309.5991 9.3021 24.5359 351669.9093 -48.6578 -48.4936 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 -115.574 325.106 291.655 325.106 45.4218 -176.972 291.655 -176.972 -756.586 GPRESSURE: 8000 -168.452 293.258 313.647 200.886 76.3671 -166.978 321.105 -47.9069 -593.88 PRESSAVG: 8000 -71.2784 -27.6846 -30.2999 -27.6846 -73.8858 20.8461 -30.2999 20.8461 3.77236 GPRESSAVG: 8000 -72.1591 -29.078 -31.222 -27.9877 -74.7308 19.4172 -28.0068 20.689 4.15898 TIMING: 8000 CPU: 78.3153, 0.00957099/step Wall: 78.3153, 0.00957099/step, 0.244592 hours remaining, 3756.488281 MB of memory in use. ENERGY: 8000 1922.2405 10461.3224 6857.6810 95.6065 -81424.6698 741.1116 0.0000 0.0000 24322.5530 -37024.1548 309.0942 -61346.7078 -36893.6089 310.9838 -275.5793 -228.6550 352639.1122 -47.1306 -47.5770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 81.1541 LDB: ============== END OF LOAD BALANCING =============== 81.1542 LDB: =============== DONE WITH MIGRATION ================ 81.1552 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 81.5364 LDB: Largest compute 3350 load 0.056972 is 17.3% of average load 0.329035 LDB: Average compute 0.011236 is 3.4% of average load 0.329035 LDB: TIME 81.5395 LOAD: AVG 0.329035 MAX 0.361403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3756.49 MB LDB: TIME 81.542 LOAD: AVG 0.329035 MAX 0.361403 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3756.49 MB LDB: TIME 81.5501 LOAD: AVG 0.329035 MAX 0.34696 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3756.49 MB LDB: ============== END OF LOAD BALANCING =============== 81.5523 LDB: =============== DONE WITH MIGRATION ================ 81.5545 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 -600.087 -388.22 -63.2834 -388.22 -391.811 -152.045 -63.2834 -152.045 -202.624 GPRESSURE: 8500 -495.866 -342.675 -53.9154 -232.593 -408.491 -87.4892 -99.4193 -220.289 -164.675 PRESSAVG: 8500 -127.958 -16.4543 -17.5945 -16.4543 -59.7553 71.9277 -17.5945 71.9277 11.8272 GPRESSAVG: 8500 -127.632 -13.3047 -21.0784 -18.173 -57.5323 73.0355 -17.1662 69.9991 12.8657 TIMING: 8500 CPU: 83.1005, 0.00957053/step Wall: 83.1005, 0.00957053/step, 0.243251 hours remaining, 3762.488281 MB of memory in use. ENERGY: 8500 1810.2693 10477.6797 6870.2865 96.1918 -81211.3321 495.3294 0.0000 0.0000 24335.9279 -37125.6474 309.2641 -61461.5753 -36967.9376 309.7575 -398.1738 -356.3439 351736.7816 -58.6285 -57.4328 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 -106.634 -64.406 -47.2013 -64.406 90.6241 -199.488 -47.2013 -199.488 -87.108 GPRESSURE: 9000 -129.227 -49.1033 -46.1498 -184.252 118.665 -305.611 -130.842 9.30903 -98.6466 PRESSAVG: 9000 -89.479 6.71665 -75.8174 6.71665 -34.6457 31.7916 -75.8174 31.7916 2.20163 GPRESSAVG: 9000 -90.7612 5.3393 -76.9354 6.89837 -33.2506 31.9128 -74.9556 31.7609 3.06879 TIMING: 9000 CPU: 87.9708, 0.00974059/step Wall: 87.9708, 0.00974059/step, 0.24622 hours remaining, 3762.488281 MB of memory in use. ENERGY: 9000 1877.8673 10415.1871 6857.1541 106.0921 -81086.9842 598.5786 0.0000 0.0000 24014.4208 -37217.6842 305.1784 -61232.1050 -37201.1929 309.9726 -34.3727 -36.4028 351905.6691 -40.6410 -40.3144 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 72.3256 60.5675 10.193 60.5675 -310.158 131 10.193 131 -380.344 GPRESSURE: 9500 57.8204 -19.0245 -115.614 -26.3239 -88.3613 -20.4037 -234.11 0.470909 -434.198 PRESSAVG: 9500 -7.16599 64.9812 3.73224 64.9812 52.601 -8.38356 3.73224 -8.38356 17.0232 GPRESSAVG: 9500 -6.81897 63.61 4.83142 64.1494 53.1972 -7.44851 1.88624 -8.65444 15.8416 TIMING: 9500 CPU: 92.7506, 0.00955967/step Wall: 92.7506, 0.00955967/step, 0.240319 hours remaining, 3762.488281 MB of memory in use. ENERGY: 9500 1915.6663 10403.4998 6891.2273 85.5419 -81417.5066 531.7182 0.0000 0.0000 24549.1047 -37040.7485 311.9732 -61589.8532 -36702.0741 308.7422 -206.0589 -154.9131 350922.4063 20.8194 20.7399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 96.528 LDB: ============== END OF LOAD BALANCING =============== 96.5281 LDB: =============== DONE WITH MIGRATION ================ 96.5298 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 96.9114 LDB: Largest compute 1840 load 0.052777 is 15.9% of average load 0.331312 LDB: Average compute 0.011314 is 3.4% of average load 0.331312 LDB: TIME 96.9145 LOAD: AVG 0.331312 MAX 0.362443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3762.49 MB LDB: TIME 96.916 LOAD: AVG 0.331312 MAX 0.362443 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3762.49 MB LDB: TIME 96.9235 LOAD: AVG 0.331312 MAX 0.349506 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3762.49 MB LDB: ============== END OF LOAD BALANCING =============== 96.9262 LDB: =============== DONE WITH MIGRATION ================ 96.928 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 456.354 -114.217 -43.405 -114.217 283.634 405.751 -43.405 405.751 112.163 GPRESSURE: 10000 371.582 -45.9042 -105.577 -169.898 254.521 207.496 -62.6037 250.162 246.498 PRESSAVG: 10000 -119.446 51.5744 -2.86602 51.5744 -82.1294 41.6725 -2.86602 41.6725 -9.53853 GPRESSAVG: 10000 -117.509 53.6021 -3.96323 48.795 -83.5536 43.0816 -3.70452 42.0276 -8.78664 TIMING: 10000 CPU: 97.6203, 0.00973939/step Wall: 97.6203, 0.00973939/step, 0.243485 hours remaining, 3762.488281 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 1908.3360 10364.2182 6911.0373 91.2708 -81478.7614 739.8017 0.0000 0.0000 24295.9291 -37168.1683 308.7558 -61464.0974 -36970.0157 309.5508 284.0500 290.8667 350397.9408 -70.3714 -69.9499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -334.976 -17.7542 131.512 -17.7542 -202.02 -273.725 131.512 -273.725 -15.6045 GPRESSURE: 10500 -195.809 161.703 47.9029 -95.527 -170.086 -204.365 223.789 -377.613 -30.6684 PRESSAVG: 10500 -91.6316 29.0227 55.8294 29.0227 -84.0875 -5.37778 55.8294 -5.37778 -1.2812 GPRESSAVG: 10500 -90.7125 29.8918 55.6159 28.1593 -84.8645 -5.3339 55.6756 -5.85632 -0.575342 TIMING: 10500 CPU: 102.39, 0.00953834/step Wall: 102.39, 0.00953834/step, 0.237134 hours remaining, 3774.617188 MB of memory in use. ENERGY: 10500 1919.4233 10573.5522 6937.1857 92.3379 -81324.5525 709.3136 0.0000 0.0000 24639.7601 -36452.9796 313.1253 -61092.7397 -36087.7928 310.1282 -184.2000 -132.1878 350939.8225 -59.0001 -58.7175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 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 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 -134.977 241.798 -97.6772 241.798 -3.41121 110.247 -97.6772 110.247 -120.814 GPRESSURE: 11000 -203.541 154.067 -132.425 177.498 -75.0951 113.794 2.30817 167.364 4.01388 PRESSAVG: 11000 -42.1802 31.5252 4.51595 31.5252 -26.9177 50.7966 4.51595 50.7966 7.94759 GPRESSAVG: 11000 -42.0818 31.4449 0.966299 29.8949 -28.4281 50.0911 5.09751 52.4496 9.63643 TIMING: 11000 CPU: 107.343, 0.00990677/step Wall: 107.343, 0.00990677/step, 0.244917 hours remaining, 3774.617188 MB of memory in use. ENERGY: 11000 1968.4430 10547.9063 6912.0402 91.8743 -81113.0546 598.3790 0.0000 0.0000 24426.8150 -36567.5968 310.4191 -60994.4118 -36494.7419 312.4632 -86.4006 -91.5407 351681.9591 -20.3834 -20.2912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 112.061 LDB: ============== END OF LOAD BALANCING =============== 112.061 LDB: =============== DONE WITH MIGRATION ================ 112.062 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.443 LDB: Largest compute 1840 load 0.060097 is 18.2% of average load 0.330126 LDB: Average compute 0.011285 is 3.4% of average load 0.330126 LDB: TIME 112.446 LOAD: AVG 0.330126 MAX 0.361144 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3774.62 MB LDB: TIME 112.448 LOAD: AVG 0.330126 MAX 0.361144 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3774.62 MB LDB: TIME 112.454 LOAD: AVG 0.330126 MAX 0.348147 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3774.62 MB LDB: ============== END OF LOAD BALANCING =============== 112.456 LDB: =============== DONE WITH MIGRATION ================ 112.458 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 562.839 -288.631 197.524 -288.631 -308.215 142.059 197.524 142.059 1503.23 GPRESSURE: 11500 629.235 -189.371 102.714 -163.244 -191.614 128.86 156.786 157.377 1402.95 PRESSAVG: 11500 46.6425 30.648 34.5942 30.648 -63.2129 33.3328 34.5942 33.3328 1.7704 GPRESSAVG: 11500 45.1779 30.8219 33.5538 31.1915 -62.9459 33.4087 32.4435 30.905 0.967352 TIMING: 11500 CPU: 112.104, 0.00952295/step Wall: 112.104, 0.00952295/step, 0.234106 hours remaining, 3774.617188 MB of memory in use. ENERGY: 11500 1885.9280 10605.1068 6926.5395 81.5437 -81672.8293 958.7752 0.0000 0.0000 24305.8626 -36909.0736 308.8821 -61214.9362 -36866.9621 312.5722 585.9498 613.5225 351330.2396 -4.9333 -5.6002 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 524.657 -197.67 261.228 -197.67 100.321 366.985 261.228 366.985 620.823 GPRESSURE: 12000 602.783 -148.788 160.225 -150.034 110.933 507.558 69.0422 173.309 607.367 PRESSAVG: 12000 -7.4601 11.8412 23.9631 11.8412 -119.659 64.5898 23.9631 64.5898 8.15308 GPRESSAVG: 12000 -5.82998 10.8749 21.971 11.6913 -119.941 64.705 23.9571 64.2129 7.44766 TIMING: 12000 CPU: 116.87, 0.00953057/step Wall: 116.87, 0.00953057/step, 0.232969 hours remaining, 3792.617188 MB of memory in use. ENERGY: 12000 1896.6624 10528.6847 6938.3626 85.6106 -81327.6211 741.9063 0.0000 0.0000 24531.7283 -36604.6662 311.7524 -61136.3945 -36301.1038 310.2563 415.2671 440.3609 350573.0524 -39.6553 -39.4412 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 -180.299 -32.9466 -114.492 -32.9466 142.055 266.216 -114.492 266.216 271.55 GPRESSURE: 12500 -119.545 163.432 63.8184 -27.8678 156.05 228.569 -87.9373 74.4507 270.493 PRESSAVG: 12500 -35.62 2.18367 -13.6836 2.18367 -56.8978 15.801 -13.6836 15.801 -4.39466 GPRESSAVG: 12500 -34.6391 3.94311 -13.0061 3.04927 -55.8302 14.5322 -12.3843 14.8745 -6.28333 TIMING: 12500 CPU: 121.669, 0.00959959/step Wall: 121.669, 0.00959959/step, 0.233323 hours remaining, 3792.617188 MB of memory in use. ENERGY: 12500 1847.7231 10370.1603 6907.3246 93.0110 -81264.6322 686.4973 0.0000 0.0000 24350.7961 -37009.1198 309.4531 -61359.9159 -36848.5962 312.0930 77.7688 102.3328 351133.7033 -32.3042 -32.2509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 127.336 LDB: ============== END OF LOAD BALANCING =============== 127.337 LDB: =============== DONE WITH MIGRATION ================ 127.338 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.72 LDB: Largest compute 3335 load 0.054831 is 16.6% of average load 0.330943 LDB: Average compute 0.011297 is 3.4% of average load 0.330943 LDB: TIME 127.723 LOAD: AVG 0.330943 MAX 0.365531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3792.62 MB LDB: TIME 127.725 LOAD: AVG 0.330943 MAX 0.365531 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3792.62 MB LDB: TIME 127.731 LOAD: AVG 0.330943 MAX 0.349018 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3792.62 MB LDB: ============== END OF LOAD BALANCING =============== 127.733 LDB: =============== DONE WITH MIGRATION ================ 127.736 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 154.93 499.227 35.7012 499.227 453.485 -330.32 35.7012 -330.32 128.778 GPRESSURE: 13000 285.407 259.447 87.3571 439.254 477.614 -292.588 -33.741 -364.688 32.3868 PRESSAVG: 13000 -25.6152 17.9956 -10.6585 17.9956 11.112 30.0989 -10.6585 30.0989 -12.4296 GPRESSAVG: 13000 -27.1205 15.071 -12.724 17.7586 10.2349 31.3878 -9.18847 29.8801 -12.6368 TIMING: 13000 CPU: 126.444, 0.00954964/step Wall: 126.444, 0.00954964/step, 0.230783 hours remaining, 3792.617188 MB of memory in use. ENERGY: 13000 1830.9944 10470.4858 6963.2844 104.2987 -81518.1617 708.8351 0.0000 0.0000 24373.5735 -37066.6898 309.7425 -61440.2633 -36811.7873 309.2306 245.7310 265.1358 351826.2770 -8.9776 -9.8408 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 -159.09 352.851 76.6127 352.851 143.544 -101.698 76.6127 -101.698 -534.321 GPRESSURE: 13500 -138.729 259.231 -28.3191 157.74 195.439 -160.751 -65.9024 -113.261 -437.364 PRESSAVG: 13500 -33.4973 -33.6017 -41.6813 -33.6017 34.058 76.5013 -41.6813 76.5013 -4.47224 GPRESSAVG: 13500 -33.2866 -33.3707 -39.3893 -33.1196 33.3326 74.0605 -42.8321 77.4245 -6.21876 TIMING: 13500 CPU: 131.157, 0.00942575/step Wall: 131.157, 0.00942575/step, 0.22648 hours remaining, 3804.617188 MB of memory in use. ENERGY: 13500 1919.3385 10495.3452 6941.9076 94.6423 -81265.7839 677.9304 0.0000 0.0000 24556.5998 -36580.0201 312.0685 -61136.6199 -36270.9440 310.8672 -183.2890 -126.8844 351072.6409 -1.3038 -2.0576 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 116.962 -176.156 -173.145 -176.156 -200.229 145.533 -173.145 145.533 -749.96 GPRESSURE: 14000 78.1005 -224.51 -65.6607 -190.611 -205.996 48.0957 -119.727 317.89 -650.067 PRESSAVG: 14000 23.5896 -28.2139 -0.508679 -28.2139 -2.02535 12.1927 -0.508679 12.1927 -12.9623 GPRESSAVG: 14000 21.4343 -29.2921 1.78681 -27.0299 -1.50373 12.6644 -0.608208 10.8923 -11.2817 TIMING: 14000 CPU: 135.916, 0.00951675/step Wall: 135.916, 0.00951675/step, 0.227345 hours remaining, 3804.617188 MB of memory in use. ENERGY: 14000 1871.0031 10490.2251 6919.8650 91.6582 -81235.1776 439.9316 0.0000 0.0000 24392.6023 -37029.8922 309.9844 -61422.4945 -36905.8918 310.7764 -277.7420 -259.3209 351190.3728 2.8673 2.8830 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 -376.586 -61.4688 108.131 -61.4688 308.007 363.518 108.131 363.518 -571.426 GPRESSURE: 14500 -335.618 -94.5817 103.865 223.469 213.795 395.633 76.0177 168.17 -402.499 PRESSAVG: 14500 -133.008 28.5686 16.7842 28.5686 -62.8601 -7.12676 16.7842 -7.12676 -2.3026 GPRESSAVG: 14500 -131.348 28.349 16.1198 30.1438 -60.7517 -4.94153 16.5236 -9.26834 -4.46494 TIMING: 14500 CPU: 140.662, 0.00949202/step Wall: 140.662, 0.00949202/step, 0.225435 hours remaining, 3804.617188 MB of memory in use. ENERGY: 14500 1901.5447 10543.6464 6883.9466 79.8354 -81277.5412 543.7837 0.0000 0.0000 24168.6664 -37156.1181 307.1386 -61324.7845 -37081.4679 310.1108 -213.3348 -174.7742 352575.6370 -66.0570 -65.5214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 142.533 LDB: ============== END OF LOAD BALANCING =============== 142.534 LDB: =============== DONE WITH MIGRATION ================ 142.535 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 142.914 LDB: Largest compute 1840 load 0.055406 is 16.8% of average load 0.329689 LDB: Average compute 0.011294 is 3.4% of average load 0.329689 LDB: TIME 142.916 LOAD: AVG 0.329689 MAX 0.362093 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3804.62 MB LDB: TIME 142.918 LOAD: AVG 0.329689 MAX 0.362093 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3804.62 MB LDB: TIME 142.923 LOAD: AVG 0.329689 MAX 0.347598 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3804.62 MB LDB: ============== END OF LOAD BALANCING =============== 142.926 LDB: =============== DONE WITH MIGRATION ================ 142.928 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 261.026 -301.134 148.676 -301.134 -348.49 140.351 148.676 140.351 -298.02 GPRESSURE: 15000 240.759 -80.286 69.744 -175.942 -303.819 -8.40348 202.541 300.425 -229.54 PRESSAVG: 15000 -111.212 48.2164 -9.24365 48.2164 -117.37 72.269 -9.24365 72.269 -3.95766 GPRESSAVG: 15000 -112.217 51.3905 -9.90047 47.2213 -118.188 71.459 -8.7941 72.9845 -4.38477 TIMING: 15000 CPU: 145.456, 0.00958933/step Wall: 145.456, 0.00958932/step, 0.226415 hours remaining, 3810.617188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1923.4539 10353.1451 6909.5925 84.3944 -81297.3960 698.6132 0.0000 0.0000 24396.8923 -36931.3046 310.0389 -61328.1969 -36752.0206 309.4388 -128.4945 -97.5335 352359.6032 -77.5134 -78.2633 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 -181.702 -410.999 -146.076 -410.999 108.374 42.3286 -146.076 42.3286 988.843 GPRESSURE: 15500 -221.252 -149.41 -137.332 -228.263 144.131 140.342 -58.9825 -37.7554 986.838 PRESSAVG: 15500 -72.5198 10.1811 -29.5672 10.1811 -43.5274 5.89524 -29.5672 5.89524 -5.59739 GPRESSAVG: 15500 -73.898 9.36499 -29.9088 12.9625 -44.4131 5.59745 -27.6566 5.47424 -5.58345 TIMING: 15500 CPU: 150.233, 0.00955398/step Wall: 150.233, 0.00955399/step, 0.224253 hours remaining, 3810.617188 MB of memory in use. ENERGY: 15500 1917.7086 10486.7102 6904.8826 90.9254 -81382.0846 692.5801 0.0000 0.0000 24275.8413 -37013.4364 308.5006 -61289.2777 -36950.7716 310.4073 305.1717 303.2391 350661.3824 -40.5482 -41.2982 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 -473.313 324.334 293.853 324.334 -137.994 -43.8066 293.853 -43.8066 -387.976 GPRESSURE: 16000 -433.765 272.309 292.378 391.208 -81.1189 106.502 169.901 -287.261 -480.164 PRESSAVG: 16000 -160.908 27.1964 -50.2544 27.1964 -81.8812 47.1508 -50.2544 47.1508 8.03506 GPRESSAVG: 16000 -161.013 26.5905 -51.3404 26.1895 -81.5638 46.8166 -49.4074 47.1759 7.46457 TIMING: 16000 CPU: 155.117, 0.00976758/step Wall: 155.117, 0.00976758/step, 0.22791 hours remaining, 3810.617188 MB of memory in use. ENERGY: 16000 1894.9162 10435.6112 6949.6903 98.4212 -81326.0958 519.3262 0.0000 0.0000 24369.5601 -37058.5707 309.6915 -61428.1308 -36904.4037 309.7719 -333.0940 -331.6826 350972.5538 -78.2515 -78.3707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 157.951 LDB: ============== END OF LOAD BALANCING =============== 157.951 LDB: =============== DONE WITH MIGRATION ================ 157.952 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 158.334 LDB: Largest compute 3335 load 0.053898 is 16.3% of average load 0.329738 LDB: Average compute 0.011330 is 3.4% of average load 0.329738 LDB: TIME 158.337 LOAD: AVG 0.329738 MAX 0.370117 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3810.62 MB LDB: TIME 158.339 LOAD: AVG 0.329738 MAX 0.370117 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3810.62 MB LDB: TIME 158.345 LOAD: AVG 0.329738 MAX 0.347655 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3810.62 MB LDB: ============== END OF LOAD BALANCING =============== 158.347 LDB: =============== DONE WITH MIGRATION ================ 158.35 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 222.61 31.1063 -135.788 31.1063 -253.409 -60.5561 -135.788 -60.5561 475.01 GPRESSURE: 16500 99.4547 -20.161 -96.9167 118.299 -79.3325 -70.9067 -13.2224 58.0106 431.797 PRESSAVG: 16500 12.9179 16.3461 -10.0136 16.3461 -123.261 2.5474 -10.0136 2.5474 27.3156 GPRESSAVG: 16500 11.7999 15.6511 -10.3639 15.6205 -123.525 3.38416 -10.0403 0.650586 26.0774 TIMING: 16500 CPU: 159.88, 0.0095264/step Wall: 159.88, 0.0095264/step, 0.22096 hours remaining, 3816.617188 MB of memory in use. ENERGY: 16500 1912.1261 10473.3675 6912.6860 90.6282 -81776.4519 866.0741 0.0000 0.0000 24565.6924 -36955.8776 312.1840 -61521.5700 -36738.6122 309.8141 148.0702 150.6397 351398.2972 -27.6758 -28.5491 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 389.374 -107.016 79.3131 -107.016 92.322 198.27 79.3131 198.27 -223.753 GPRESSURE: 17000 401.837 -133.385 263.801 -74.1207 163.004 311.71 288.776 239.67 -266.918 PRESSAVG: 17000 -26.94 13.669 30.6693 13.669 -109.102 2.02448 30.6693 2.02448 -1.0931 GPRESSAVG: 17000 -25.9607 14.3748 31.0488 14.1723 -108.963 2.16028 29.7994 0.906707 -1.40405 TIMING: 17000 CPU: 164.7, 0.00963961/step Wall: 164.7, 0.00963961/step, 0.222247 hours remaining, 3816.617188 MB of memory in use. ENERGY: 17000 1914.3061 10576.1309 6969.4782 86.4568 -81587.7578 691.4545 0.0000 0.0000 24194.3672 -37155.5641 307.4652 -61349.9313 -37144.6951 310.2547 85.9810 99.3076 351633.6175 -45.7116 -45.4427 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 522.729 -155.929 -61.1921 -155.929 44.5148 310.026 -61.1921 310.026 600.203 GPRESSURE: 17500 479.411 -99.438 -58.0317 -122.338 223.721 378.583 122.116 202.22 594.39 PRESSAVG: 17500 -12.8451 -9.43803 24.9957 -9.43803 -54.2089 7.4329 24.9957 7.4329 -4.4166 GPRESSAVG: 17500 -12.0287 -9.7213 23.1559 -7.8106 -55.1412 9.02698 24.5729 7.343 -3.9953 TIMING: 17500 CPU: 169.456, 0.00951225/step Wall: 169.456, 0.00951225/step, 0.217989 hours remaining, 3816.617188 MB of memory in use. ENERGY: 17500 1906.5982 10454.3063 6911.7747 99.0872 -81571.3146 820.2722 0.0000 0.0000 24555.8111 -36823.4650 312.0584 -61379.2761 -36566.2054 309.3737 389.1489 432.5075 351557.6712 -23.8235 -23.7217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 173.234 LDB: ============== END OF LOAD BALANCING =============== 173.234 LDB: =============== DONE WITH MIGRATION ================ 173.235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 173.62 LDB: Largest compute 1840 load 0.052903 is 15.9% of average load 0.331778 LDB: Average compute 0.011286 is 3.4% of average load 0.331778 LDB: TIME 173.624 LOAD: AVG 0.331778 MAX 0.366904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.62 MB LDB: TIME 173.626 LOAD: AVG 0.331778 MAX 0.366904 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.62 MB LDB: TIME 173.631 LOAD: AVG 0.331778 MAX 0.349849 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.62 MB LDB: ============== END OF LOAD BALANCING =============== 173.634 LDB: =============== DONE WITH MIGRATION ================ 173.636 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 542.066 77.4585 -164.368 77.4585 1.04703 82.8243 -164.368 82.8243 363.798 GPRESSURE: 18000 521.831 -32.5534 -162.965 115.657 -98.7382 55.62 -91.2304 127.004 495.044 PRESSAVG: 18000 -31.9413 -15.7915 11.1762 -15.7915 -17.225 10.5963 11.1762 10.5963 -0.546319 GPRESSAVG: 18000 -32.599 -14.9038 10.6072 -15.5032 -16.7678 8.83027 14.8749 11.9509 -1.02679 TIMING: 18000 CPU: 174.234, 0.00955507/step Wall: 174.234, 0.00955507/step, 0.217643 hours remaining, 3816.617188 MB of memory in use. ENERGY: 18000 1876.5998 10535.5720 6932.9012 89.1923 -81254.9248 668.7616 0.0000 0.0000 24013.7662 -37138.1316 305.1701 -61151.8978 -37115.2297 310.8084 302.3035 306.0455 350975.0751 -16.5709 -16.7979 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 -772.874 285.766 -36.5397 285.766 -135.171 165.93 -36.5397 165.93 -891.412 GPRESSURE: 18500 -815.261 303.292 -24.2396 357.795 -159.013 123.866 -81.7655 155.487 -791.027 PRESSAVG: 18500 -54.1758 24.2841 -55.9163 24.2841 -39.056 14.6094 -55.9163 14.6094 7.41519 GPRESSAVG: 18500 -53.2693 24.1323 -55.3773 24.5605 -39.2558 14.3514 -54.4084 14.1684 7.63884 TIMING: 18500 CPU: 178.987, 0.00950722/step Wall: 178.987, 0.00950722/step, 0.215233 hours remaining, 3816.617188 MB of memory in use. ENERGY: 18500 1892.9942 10450.4619 6964.5121 87.5437 -81451.1583 524.8162 0.0000 0.0000 24292.3548 -37238.4754 308.7104 -61530.8302 -37227.2252 309.9859 -599.8191 -588.4336 350988.2902 -28.6056 -28.2954 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 -36.4354 126.724 -93.6778 126.724 56.9817 126.189 -93.6778 126.189 101.329 GPRESSURE: 19000 48.0551 114.36 1.23532 20.2522 30.0001 -15.1699 -74.522 171.075 112.795 PRESSAVG: 19000 -16.1689 23.5754 15.875 23.5754 -87.0649 16.1599 15.875 16.1599 9.87713 GPRESSAVG: 19000 -16.193 24.6668 16.347 22.6742 -87.2383 16.9155 15.4762 18.3434 9.60925 TIMING: 19000 CPU: 183.725, 0.00947475/step Wall: 183.725, 0.00947475/step, 0.213182 hours remaining, 3816.617188 MB of memory in use. ENERGY: 19000 1848.1061 10538.6531 6928.8711 86.0220 -81419.5593 588.1473 0.0000 0.0000 24442.0064 -36987.7533 310.6122 -61429.7597 -36788.1883 309.1254 40.6253 63.6168 351669.7925 -31.1189 -31.2740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 188.435 LDB: ============== END OF LOAD BALANCING =============== 188.435 LDB: =============== DONE WITH MIGRATION ================ 188.437 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 188.818 LDB: Largest compute 1840 load 0.055611 is 16.9% of average load 0.329605 LDB: Average compute 0.011308 is 3.4% of average load 0.329605 LDB: TIME 188.821 LOAD: AVG 0.329605 MAX 0.365312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3816.62 MB LDB: TIME 188.823 LOAD: AVG 0.329605 MAX 0.365312 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.62 MB LDB: TIME 188.828 LOAD: AVG 0.329605 MAX 0.347657 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3816.62 MB LDB: ============== END OF LOAD BALANCING =============== 188.831 LDB: =============== DONE WITH MIGRATION ================ 188.834 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 -202.914 61.6181 -283.261 61.6181 232.371 -174.871 -283.261 -174.871 -141.799 GPRESSURE: 19500 -112.144 104.793 -252.322 282.105 167.14 -234.065 -368.955 -282.588 -66.0038 PRESSAVG: 19500 23.5207 56.8886 17.8671 56.8886 44.1762 46.8233 17.8671 46.8233 15.2958 GPRESSAVG: 19500 22.9531 54.5459 16.8671 58.5613 45.6324 47.5734 17.7069 46.7421 13.6469 TIMING: 19500 CPU: 188.652, 0.00985401/step Wall: 188.652, 0.00985401/step, 0.220347 hours remaining, 3822.617188 MB of memory in use. ENERGY: 19500 1947.8842 10505.1102 6942.4264 85.4220 -81286.1993 584.6291 0.0000 0.0000 24380.7528 -36839.9746 309.8338 -61220.7275 -36653.3240 310.3616 -37.4471 -3.6694 350408.5862 27.6642 27.4108 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 101.643 168.411 74.5839 168.411 234.929 150.999 74.5839 150.999 634.257 GPRESSURE: 20000 178.156 127.083 157.868 185.017 442.93 85.5536 1.33043 174.521 511.096 PRESSAVG: 20000 -39.4466 37.5034 -78.0929 37.5034 -4.16726 7.24139 -78.0929 7.24139 5.50006 GPRESSAVG: 20000 -38.3261 38.6444 -78.208 36.2334 -4.11408 6.67623 -75.5603 6.36636 4.92867 TIMING: 20000 CPU: 193.408, 0.0095126/step Wall: 193.408, 0.0095126/step, 0.211391 hours remaining, 3822.617188 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 1881.4145 10525.6718 6929.3703 91.9568 -81337.1964 819.6602 0.0000 0.0000 24447.2747 -36641.8479 310.6791 -61089.1226 -36486.1468 311.6173 323.6098 377.3936 351460.3190 -12.7046 -12.5039 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 -123.855 -100.011 265.729 -100.011 146.495 439.857 265.729 439.857 295.598 GPRESSURE: 20500 4.54587 -184.136 234.033 -155.12 28.3159 318.208 90.7685 184.031 358.997 PRESSAVG: 20500 -28.5558 34.3982 -10.4658 34.3982 -86.0877 11.8702 -10.4658 11.8702 -13.3276 GPRESSAVG: 20500 -28.4604 32.8426 -8.57549 33.6201 -84.5012 12.95 -12.0478 12.8191 -13.8219 TIMING: 20500 CPU: 198.16, 0.00950399/step Wall: 198.16, 0.00950399/step, 0.20988 hours remaining, 3828.617188 MB of memory in use. ENERGY: 20500 1882.3937 10425.0647 6928.1942 108.3052 -81006.5246 465.3934 0.0000 0.0000 24303.8300 -36893.3434 308.8562 -61197.1734 -36767.8759 311.1077 106.0791 130.6197 350647.7686 -42.6571 -42.2611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 203.842 LDB: ============== END OF LOAD BALANCING =============== 203.842 LDB: =============== DONE WITH MIGRATION ================ 203.843 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 204.226 LDB: Largest compute 3350 load 0.052483 is 15.9% of average load 0.330172 LDB: Average compute 0.011318 is 3.4% of average load 0.330172 LDB: TIME 204.228 LOAD: AVG 0.330172 MAX 0.367136 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3828.62 MB LDB: TIME 204.231 LOAD: AVG 0.330172 MAX 0.367136 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3828.62 MB LDB: TIME 204.235 LOAD: AVG 0.330172 MAX 0.348267 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3828.62 MB LDB: ============== END OF LOAD BALANCING =============== 204.237 LDB: =============== DONE WITH MIGRATION ================ 204.239 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 -79.5076 56.2015 -235.074 56.2015 143.883 129.577 -235.074 129.577 -350.514 GPRESSURE: 21000 -131.647 80.9914 -271.224 194.574 160.336 210.002 -87.8418 49.0735 -239.09 PRESSAVG: 21000 -21.259 -37.7472 -48.3291 -37.7472 -64.4399 25.34 -48.3291 25.34 -7.0572 GPRESSAVG: 21000 -21.1239 -37.7355 -48.583 -37.1584 -62.8431 24.2353 -48.2092 25.4017 -6.9984 TIMING: 21000 CPU: 202.956, 0.00959284/step Wall: 202.956, 0.00959284/step, 0.21051 hours remaining, 3828.617188 MB of memory in use. ENERGY: 21000 1967.6682 10475.0408 6935.6114 90.2975 -81349.3921 633.0616 0.0000 0.0000 24555.1355 -36692.5772 312.0499 -61247.7127 -36496.7380 310.9226 -95.3797 -70.1335 351248.0080 -30.9187 -30.3218 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 -372.049 -138.98 12.2049 -138.98 -63.4111 182.172 12.2049 182.172 -1188.43 GPRESSURE: 21500 -394.67 -81.0966 36.1826 -293.367 -87.3596 118.762 -79.5271 172.038 -1042.6 PRESSAVG: 21500 -73.9991 -17.2051 27.2166 -17.2051 -118.397 -43.1992 27.2166 -43.1992 -6.99348 GPRESSAVG: 21500 -73.5043 -16.9033 27.4257 -15.5959 -117.834 -41.5226 26.3853 -44.8452 -7.97849 TIMING: 21500 CPU: 207.704, 0.00949579/step Wall: 207.704, 0.00949579/step, 0.207061 hours remaining, 3828.617188 MB of memory in use. ENERGY: 21500 1930.1930 10589.9068 6911.4579 83.3409 -81342.5281 604.4195 0.0000 0.0000 24496.4422 -36726.7679 311.3040 -61223.2101 -36489.5523 310.9541 -541.2982 -508.2112 350096.2566 -66.4633 -66.4388 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 498.145 -97.3579 -9.35579 -97.3579 400.329 73.0931 -9.35579 73.0931 -367.994 GPRESSURE: 22000 499.961 -25.7727 -26.1043 -43.6396 241.106 66.3247 110.359 -37.0145 -232.81 PRESSAVG: 22000 46.2896 -40.3838 -64.2435 -40.3838 47.044 -1.52023 -64.2435 -1.52023 0.278221 GPRESSAVG: 22000 46.2782 -41.0886 -65.1149 -40.6072 48.3792 -1.8029 -61.7756 -1.34314 -1.49697 TIMING: 22000 CPU: 212.501, 0.00959344/step Wall: 212.501, 0.00959344/step, 0.207858 hours remaining, 3828.617188 MB of memory in use. ENERGY: 22000 1898.6631 10417.6707 6913.2684 103.7311 -81444.2892 746.6403 0.0000 0.0000 24143.2746 -37221.0411 306.8159 -61364.3157 -37201.5171 310.8149 176.8268 169.4190 350385.0955 31.2039 31.0535 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 -612.831 -311.106 -51.5688 -311.106 -377.976 120.05 -51.5688 120.05 -183.031 GPRESSURE: 22500 -635.32 -226.273 43.2472 -346.186 -376.719 100.008 -158.165 43.2632 -69.821 PRESSAVG: 22500 -12.4824 -14.5794 21.7177 -14.5794 -18.2853 -0.755512 21.7177 -0.755512 6.46137 GPRESSAVG: 22500 -13.4997 -14.9499 23.1029 -14.4741 -17.5825 -0.215975 19.6458 0.627777 7.23498 TIMING: 22500 CPU: 217.26, 0.00951719/step Wall: 217.26, 0.00951719/step, 0.204884 hours remaining, 3828.617188 MB of memory in use. ENERGY: 22500 1926.1248 10530.1406 6946.9161 103.3849 -81414.2864 638.8380 0.0000 0.0000 24332.6276 -36936.2543 309.2222 -61268.8819 -36734.0480 310.0918 -391.2795 -360.6201 350627.4692 -8.1021 -7.9491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 219.134 LDB: ============== END OF LOAD BALANCING =============== 219.134 LDB: =============== DONE WITH MIGRATION ================ 219.135 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 219.513 LDB: Largest compute 1994 load 0.056002 is 17.0% of average load 0.330280 LDB: Average compute 0.011337 is 3.4% of average load 0.330280 LDB: TIME 219.515 LOAD: AVG 0.33028 MAX 0.361628 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3828.62 MB LDB: TIME 219.518 LOAD: AVG 0.33028 MAX 0.361628 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3828.62 MB LDB: TIME 219.523 LOAD: AVG 0.33028 MAX 0.348409 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3828.62 MB LDB: ============== END OF LOAD BALANCING =============== 219.526 LDB: =============== DONE WITH MIGRATION ================ 219.527 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 -388.227 55.4292 -35.43 55.4292 -772.705 102.445 -35.43 102.445 -814.489 GPRESSURE: 23000 -327.007 -2.91195 103.765 -52.1107 -725.781 123.831 116.829 53.3424 -840.039 PRESSAVG: 23000 67.3375 -29.575 38.1305 -29.575 33.5284 19.3186 38.1305 19.3186 -4.61899 GPRESSAVG: 23000 68.4036 -28.4881 38.4162 -31.4024 33.5506 17.6943 38.7753 18.5492 -4.40398 TIMING: 23000 CPU: 222.011, 0.00950389/step Wall: 222.011, 0.00950389/step, 0.203278 hours remaining, 3828.617188 MB of memory in use. ENERGY: 23000 1952.5062 10581.8965 6886.5458 93.8310 -81149.7506 399.0374 0.0000 0.0000 24522.7148 -36713.2189 311.6379 -61235.9337 -36448.9276 310.8136 -658.4740 -630.9421 350072.0976 32.0823 32.5167 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 191.899 -351.146 -339.468 -351.146 -8.84247 185.786 -339.468 185.786 -105.16 GPRESSURE: 23500 281.675 -336.719 -38.0776 -269.39 -5.63245 183.649 -175.494 19.8623 -229.032 PRESSAVG: 23500 21.0984 -19.7983 29.3302 -19.7983 47.2579 -5.96713 29.3302 -5.96713 -3.46169 GPRESSAVG: 23500 21.3434 -18.6249 29.1973 -21.5412 47.3834 -5.5248 29.6668 -7.45898 -3.38107 TIMING: 23500 CPU: 226.861, 0.00969844/step Wall: 226.861, 0.00969844/step, 0.206092 hours remaining, 3834.617188 MB of memory in use. ENERGY: 23500 1897.5077 10476.8185 6956.2785 95.4583 -81305.7584 565.9681 0.0000 0.0000 24398.8586 -36914.8687 310.0639 -61313.7272 -36803.0059 312.0057 25.9653 15.6700 350653.2435 21.6315 21.7819 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 -417.089 -82.2194 102.725 -82.2194 85.4511 14.2962 102.725 14.2962 -51.1341 GPRESSURE: 24000 -279.264 -1.62192 144.701 -139.057 33.7693 -50.6869 -141.242 -20.6151 -86.4259 PRESSAVG: 24000 -35.2893 -21.6475 -46.0075 -21.6475 3.23148 6.35374 -46.0075 6.35374 -3.69851 GPRESSAVG: 24000 -35.9281 -19.7326 -46.8762 -20.5347 3.7867 5.76225 -45.7078 8.32581 -5.01395 TIMING: 24000 CPU: 231.75, 0.00977807/step Wall: 231.75, 0.00977807/step, 0.206426 hours remaining, 3834.617188 MB of memory in use. ENERGY: 24000 1954.9491 10396.4767 6889.8432 89.6324 -81409.7517 533.0903 0.0000 0.0000 24374.4964 -37171.2636 309.7543 -61545.7601 -36984.4334 309.6956 -127.5907 -110.6402 350319.2213 -11.9188 -12.3851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 234.7 LDB: ============== END OF LOAD BALANCING =============== 234.7 LDB: =============== DONE WITH MIGRATION ================ 234.702 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 235.082 LDB: Largest compute 3350 load 0.058460 is 17.7% of average load 0.329713 LDB: Average compute 0.011326 is 3.4% of average load 0.329713 LDB: TIME 235.084 LOAD: AVG 0.329713 MAX 0.362737 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.62 MB LDB: TIME 235.087 LOAD: AVG 0.329713 MAX 0.362737 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.62 MB LDB: TIME 235.094 LOAD: AVG 0.329713 MAX 0.347814 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.62 MB LDB: ============== END OF LOAD BALANCING =============== 235.096 LDB: =============== DONE WITH MIGRATION ================ 235.098 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 -96.315 106.897 -13.6926 106.897 -334.861 56.256 -13.6926 56.256 386.724 GPRESSURE: 24500 4.06603 326.902 -33.3841 22.9555 -323.54 -6.39787 96.1966 -59.1591 368.108 PRESSAVG: 24500 -82.4629 65.107 -13.3832 65.107 13.5816 15.1421 -13.3832 15.1421 1.8501 GPRESSAVG: 24500 -84.6291 65.1242 -12.4045 63.6356 15.5888 13.4056 -13.1244 16.0811 2.53385 TIMING: 24500 CPU: 236.697, 0.00989511/step Wall: 236.697, 0.00989511/step, 0.207522 hours remaining, 3834.617188 MB of memory in use. ENERGY: 24500 1862.2830 10434.9452 6919.9559 90.1187 -81343.3471 535.3704 0.0000 0.0000 24450.5112 -37050.1628 310.7203 -61500.6740 -36869.5414 309.8736 -14.8173 16.2114 349694.1561 -22.3437 -22.1688 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 -358.311 -26.4849 39.1362 -26.4849 315.706 -289.496 39.1362 -289.496 -68.3098 GPRESSURE: 25000 -248.973 5.39213 62.0048 20.2109 230.568 -244.815 85.8972 -252.169 -76.6953 PRESSAVG: 25000 -67.2569 -7.46437 13.5876 -7.46437 -86.4664 -10.5935 13.5876 -10.5935 5.47141 GPRESSAVG: 25000 -67.0937 -8.01961 14.6376 -9.126 -85.7262 -10.9559 15.3469 -8.19444 6.10755 TIMING: 25000 CPU: 241.461, 0.00952661/step Wall: 241.461, 0.00952662/step, 0.198471 hours remaining, 3834.617188 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 1872.5390 10470.4709 6902.4978 90.9112 -81601.3085 665.1803 0.0000 0.0000 24390.2004 -37209.5090 309.9538 -61599.7094 -37067.4439 309.2721 -36.9715 -31.7002 350141.2576 -49.4173 -48.9041 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 96.5751 213.377 21.4675 213.377 18.7277 53.1181 21.4675 53.1181 77.2536 GPRESSURE: 25500 186.389 317.585 -1.65664 238.041 -26.9166 36.649 -0.679878 60.0472 76.8346 PRESSAVG: 25500 45.2162 21.88 4.43072 21.88 -14.503 -41.7678 4.43072 -41.7678 8.95317 GPRESSAVG: 25500 45.7949 20.6008 5.30604 23.4164 -14.8845 -42.7425 4.35733 -41.7824 7.91753 TIMING: 25500 CPU: 246.304, 0.00968721/step Wall: 246.304, 0.00968721/step, 0.200471 hours remaining, 3834.617188 MB of memory in use. ENERGY: 25500 1873.6514 10512.5040 6922.4236 86.1315 -81661.7026 537.8584 0.0000 0.0000 24420.6556 -37308.4781 310.3409 -61729.1337 -37205.0133 309.5072 64.1855 78.7691 349196.0857 13.2221 12.9426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 250.075 LDB: ============== END OF LOAD BALANCING =============== 250.076 LDB: =============== DONE WITH MIGRATION ================ 250.076 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 250.454 LDB: Largest compute 3335 load 0.052661 is 15.9% of average load 0.330419 LDB: Average compute 0.011326 is 3.4% of average load 0.330419 LDB: TIME 250.456 LOAD: AVG 0.330419 MAX 0.362142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.62 MB LDB: TIME 250.459 LOAD: AVG 0.330419 MAX 0.362142 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.62 MB LDB: TIME 250.465 LOAD: AVG 0.330419 MAX 0.348393 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.62 MB LDB: ============== END OF LOAD BALANCING =============== 250.467 LDB: =============== DONE WITH MIGRATION ================ 250.469 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 REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 -336.948 -260.198 70.0001 -260.198 -107.119 319.539 70.0001 319.539 121.912 GPRESSURE: 26000 -293.86 -295.855 -13.7469 -165.925 -121.96 212.335 144.763 232.697 192.115 PRESSAVG: 26000 -51.2789 9.42401 66.9083 9.42401 -46.2073 22.8344 66.9083 22.8344 -1.68996 GPRESSAVG: 26000 -51.8613 9.81403 66.857 10.3852 -44.0812 23.0202 65.7877 20.5672 -2.05441 TIMING: 26000 CPU: 251.06, 0.00951059/step Wall: 251.06, 0.00951059/step, 0.195495 hours remaining, 3834.617188 MB of memory in use. ENERGY: 26000 1858.9581 10466.5069 6954.0428 106.4905 -81505.9298 675.4207 0.0000 0.0000 24446.7233 -36997.7875 310.6721 -61444.5108 -36804.0581 309.3466 -107.3850 -74.5682 350765.3943 -33.0587 -32.6656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 -72.6918 -382.311 154.559 -382.311 -215.303 -339.735 154.559 -339.735 145.962 GPRESSURE: 26500 -169.697 -423.655 -48.1022 -400.454 -172.849 -343.636 -73.2918 -204.388 219.717 PRESSAVG: 26500 -85.2266 -36.7009 35.2282 -36.7009 -16.1818 13.9353 35.2282 13.9353 4.35466 GPRESSAVG: 26500 -84.0516 -36.2904 35.8561 -36.3938 -17.1654 13.2089 33.1721 13.1744 3.94309 TIMING: 26500 CPU: 255.849, 0.00957798/step Wall: 255.849, 0.00957798/step, 0.19555 hours remaining, 3834.617188 MB of memory in use. ENERGY: 26500 1882.5595 10430.9050 6920.9506 91.4717 -81372.0669 375.1467 0.0000 0.0000 24114.7569 -37556.2765 306.4535 -61671.0334 -37482.3081 309.7097 -47.3441 -40.9434 350391.8594 -32.3512 -32.4246 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 263.422 16.5446 199.338 16.5446 115.038 -104.575 199.338 -104.575 51.6777 GPRESSURE: 27000 326.345 61.231 140.682 134.879 261.889 -99.0022 229.059 -206.986 8.62681 PRESSAVG: 27000 -88.2555 -52.5463 2.81501 -52.5463 -31.6298 -18.7663 2.81501 -18.7663 -11.5646 GPRESSAVG: 27000 -88.1089 -50.527 2.05915 -52.8668 -31.8217 -17.21 4.32004 -19.0941 -12.1447 TIMING: 27000 CPU: 260.664, 0.0096315/step Wall: 260.664, 0.0096315/step, 0.195305 hours remaining, 3834.617188 MB of memory in use. ENERGY: 27000 1903.7628 10427.0111 6880.4125 91.0835 -81326.1220 561.4249 0.0000 0.0000 24445.8743 -37016.5529 310.6614 -61462.4272 -36698.0726 307.1582 143.3791 198.9536 350201.0853 -43.8166 -44.0251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 265.387 LDB: ============== END OF LOAD BALANCING =============== 265.388 LDB: =============== DONE WITH MIGRATION ================ 265.389 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 265.773 LDB: Largest compute 3350 load 0.053822 is 16.3% of average load 0.330765 LDB: Average compute 0.011315 is 3.4% of average load 0.330765 LDB: TIME 265.776 LOAD: AVG 0.330765 MAX 0.364495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3834.62 MB LDB: TIME 265.778 LOAD: AVG 0.330765 MAX 0.364495 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.62 MB LDB: TIME 265.784 LOAD: AVG 0.330765 MAX 0.348677 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3834.62 MB LDB: ============== END OF LOAD BALANCING =============== 265.787 LDB: =============== DONE WITH MIGRATION ================ 265.79 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 -191.058 14.2753 -268.152 14.2753 -497.989 465.514 -268.152 465.514 -618.812 GPRESSURE: 27500 -113.92 4.95089 -76.8185 151.314 -510.38 586.476 -323.236 341.707 -522.747 PRESSAVG: 27500 -31.4353 20.8777 43.2104 20.8777 -42.595 -19.2704 43.2104 -19.2704 -0.747671 GPRESSAVG: 27500 -32.0149 21.6534 43.4532 20.3599 -39.9406 -17.0312 44.2203 -22.8395 -0.632551 TIMING: 27500 CPU: 265.447, 0.00956644/step Wall: 265.447, 0.00956644/step, 0.192657 hours remaining, 3834.617188 MB of memory in use. ENERGY: 27500 1950.2125 10473.7954 6897.2478 82.9820 -81105.0594 417.0003 0.0000 0.0000 24617.2007 -36666.6206 312.8386 -61283.8213 -36391.7277 309.8535 -435.9529 -382.3488 350504.6469 -24.9260 -24.1960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 475.716 -72.3412 163.349 -72.3412 310.63 93.3967 163.349 93.3967 287.438 GPRESSURE: 28000 431.661 -100.503 153.686 112.079 420.99 73.9089 135.786 99.4374 367.18 PRESSAVG: 28000 -40.3477 -42.1195 -30.0258 -42.1195 -17.7241 48.324 -30.0258 48.324 -0.265627 GPRESSAVG: 28000 -38.7621 -42.4688 -29.965 -43.5719 -16.8131 47.2359 -31.2794 47.4191 0.619981 TIMING: 28000 CPU: 270.18, 0.00946549/step Wall: 270.18, 0.00946549/step, 0.18931 hours remaining, 3840.617188 MB of memory in use. ENERGY: 28000 1903.8797 10432.4344 6902.7803 80.2778 -81603.4607 851.0705 0.0000 0.0000 24597.2706 -36835.7474 312.5853 -61433.0180 -36589.9186 311.1012 357.9281 406.6104 349828.3383 -19.4458 -18.3184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES 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 -239.191 -84.3041 -113.657 -84.3041 -742.687 -165.518 -113.657 -165.518 55.82 GPRESSURE: 28500 -253.231 -41.4207 -115.165 -63.4838 -637.264 -85.1429 -117.23 -163.491 91.8294 PRESSAVG: 28500 -83.1999 -16.241 2.45163 -16.241 47.9071 53.9537 2.45163 53.9537 -3.50532 GPRESSAVG: 28500 -81.793 -14.3241 2.45668 -15.974 48.0319 53.9291 1.28019 54.4673 -3.18611 TIMING: 28500 CPU: 274.978, 0.00959499/step Wall: 274.978, 0.00959499/step, 0.190567 hours remaining, 3840.617188 MB of memory in use. ENERGY: 28500 1964.8032 10581.2868 6917.0259 82.3108 -81438.2207 536.6833 0.0000 0.0000 24602.1021 -36754.0086 312.6467 -61356.1107 -36438.6281 310.8801 -308.6860 -266.2217 350462.9315 -12.9327 -12.3157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 280.642 LDB: ============== END OF LOAD BALANCING =============== 280.642 LDB: =============== DONE WITH MIGRATION ================ 280.643 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 281.021 LDB: Largest compute 1994 load 0.053276 is 16.2% of average load 0.329300 LDB: Average compute 0.011311 is 3.4% of average load 0.329300 LDB: TIME 281.023 LOAD: AVG 0.3293 MAX 0.363667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3840.62 MB LDB: TIME 281.025 LOAD: AVG 0.3293 MAX 0.363667 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3840.62 MB LDB: TIME 281.028 LOAD: AVG 0.3293 MAX 0.347328 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3840.62 MB LDB: ============== END OF LOAD BALANCING =============== 281.031 LDB: =============== DONE WITH MIGRATION ================ 281.033 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 373.522 4.43991 14.289 4.43991 -210.576 -121.101 14.289 -121.101 126.195 GPRESSURE: 29000 361.059 -81.704 34.6175 -186.332 -150.868 -154.635 -113.236 -177.796 145.075 PRESSAVG: 29000 -36.152 15.2691 -41.4956 15.2691 -47.2526 13.929 -41.4956 13.929 15.4991 GPRESSAVG: 29000 -37.4162 12.556 -40.6805 12.2076 -46.7435 14.0562 -40.9612 13.6944 14.5557 TIMING: 29000 CPU: 279.863, 0.00977134/step Wall: 279.863, 0.00977134/step, 0.192713 hours remaining, 3840.617188 MB of memory in use. ENERGY: 29000 1926.8515 10559.6401 6903.0178 82.5176 -81364.0487 540.2060 0.0000 0.0000 24404.4153 -36947.4004 310.1345 -61351.8157 -36821.8365 311.3161 96.3802 118.4221 351020.9106 -22.6352 -23.2013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 1.87801 82.6922 -332.041 82.6922 -148.471 -54.3243 -332.041 -54.3243 542.569 GPRESSURE: 29500 51.2401 -41.8055 -163.805 -0.133826 23.4728 -144.439 -311.84 -210.358 482.268 PRESSAVG: 29500 -120.88 38.0927 -14.2051 38.0927 -41.1443 0.808744 -14.2051 0.808744 2.55068 GPRESSAVG: 29500 -119.078 37.3808 -12.6141 36.9724 -40.1456 1.77382 -12.9969 -1.41218 3.72983 TIMING: 29500 CPU: 284.606, 0.00948482/step Wall: 284.606, 0.00948482/step, 0.185744 hours remaining, 3840.617188 MB of memory in use. ENERGY: 29500 1880.9748 10331.5715 6916.8699 82.3786 -81462.1789 557.0836 0.0000 0.0000 24566.9046 -37126.3959 312.1994 -61693.3005 -36849.8679 309.0860 131.9919 185.6604 350346.3857 -53.1578 -51.8314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 -135.858 -293.633 -99.8233 -293.633 29.2438 -7.20101 -99.8233 -7.20101 -1054.94 GPRESSURE: 30000 -226.103 -306.667 -38.891 -190.782 57.1168 162.388 -160.884 111.737 -962.418 PRESSAVG: 30000 -30.3958 19.6456 4.898 19.6456 -71.8539 26.1589 4.898 26.1589 -0.0533512 GPRESSAVG: 30000 -31.1544 18.974 4.74498 19.3558 -72.8538 28.3254 5.26602 27.3202 0.703081 TIMING: 30000 CPU: 289.379, 0.00954667/step Wall: 289.379, 0.00954668/step, 0.18563 hours remaining, 3846.617188 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 1944.2210 10520.5206 6940.4145 91.0380 -81306.8013 522.8709 0.0000 0.0000 24352.0003 -36935.7359 309.4684 -61287.7362 -36691.5653 309.0499 -387.1861 -377.1350 351258.5081 -34.1010 -34.4351 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 -486.119 96.4377 -146.078 96.4377 -76.4183 81.1707 -146.078 81.1707 225.044 GPRESSURE: 30500 -348.518 197.681 -216.122 138.816 -134.349 -60.5568 -44.6085 -48.4458 279.161 PRESSAVG: 30500 53.675 -66.4698 -4.56711 -66.4698 -32.1121 79.8679 -4.56711 79.8679 4.83635 GPRESSAVG: 30500 54.4873 -64.9991 -6.23269 -66.3695 -32.3523 78.1684 -4.9541 80.4903 3.93245 TIMING: 30500 CPU: 294.192, 0.00962503/step Wall: 294.192, 0.00962503/step, 0.185816 hours remaining, 3846.617188 MB of memory in use. ENERGY: 30500 1844.9176 10407.9563 6915.2568 106.3301 -81599.9490 777.3367 0.0000 0.0000 24536.5961 -37011.5553 311.8143 -61548.1514 -36786.9218 309.8935 -112.4977 -67.9021 350028.8856 8.7998 8.6892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 296.066 LDB: ============== END OF LOAD BALANCING =============== 296.066 LDB: =============== DONE WITH MIGRATION ================ 296.068 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 296.452 LDB: Largest compute 1994 load 0.055584 is 16.9% of average load 0.329261 LDB: Average compute 0.011331 is 3.4% of average load 0.329261 LDB: TIME 296.455 LOAD: AVG 0.329261 MAX 0.368142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3846.62 MB LDB: TIME 296.458 LOAD: AVG 0.329261 MAX 0.368142 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.62 MB LDB: TIME 296.462 LOAD: AVG 0.329261 MAX 0.347307 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3846.62 MB LDB: ============== END OF LOAD BALANCING =============== 296.464 LDB: =============== DONE WITH MIGRATION ================ 296.466 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 -180.408 208.746 -304.926 208.746 -661.585 -88.3843 -304.926 -88.3843 -967.403 GPRESSURE: 31000 -279.212 174.305 -99.9659 123.846 -667.163 -142.17 -272.038 -150.462 -898.025 PRESSAVG: 31000 -52.8113 3.46673 -3.15382 3.46673 -60.9981 46.8051 -3.15382 46.8051 -9.46213 GPRESSAVG: 31000 -52.4594 4.65207 -1.15963 3.16661 -61.7341 47.9991 -4.48879 48.2805 -8.74556 TIMING: 31000 CPU: 298.984, 0.00958563/step Wall: 298.984, 0.00958564/step, 0.183725 hours remaining, 3846.617188 MB of memory in use. ENERGY: 31000 1911.5846 10505.8053 6951.3956 84.9007 -81192.7900 440.9392 0.0000 0.0000 24221.4926 -37076.6720 307.8099 -61298.1646 -37048.2234 310.4621 -603.1318 -614.8001 350100.0635 -41.0905 -40.9797 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 198.514 221.461 -306.229 221.461 -116.962 -374.818 -306.229 -374.818 290.099 GPRESSURE: 31500 411.011 119.781 -295.576 169.935 -93.6476 -325.943 -320.86 -278.25 99.7603 PRESSAVG: 31500 56.6935 40.5254 26.4243 40.5254 -52.1479 12.6478 26.4243 12.6478 6.90195 GPRESSAVG: 31500 56.7743 39.4169 25.5279 40.4674 -53.4564 14.329 25.9147 11.4917 7.1001 TIMING: 31500 CPU: 303.849, 0.00972812/step Wall: 303.849, 0.00972812/step, 0.185104 hours remaining, 3846.617188 MB of memory in use. ENERGY: 31500 1887.0382 10471.9861 6951.4812 100.8019 -81449.1338 659.9772 0.0000 0.0000 24334.4398 -37043.4094 309.2452 -61377.8492 -36854.6064 309.0604 123.8837 139.0413 348615.5641 3.8158 3.4727 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 -394.821 -127.133 -129.821 -127.133 -69.4945 -18.6942 -129.821 -18.6942 386.535 GPRESSURE: 32000 -347.091 -53.8179 -37.3885 120.465 -119.395 46.2236 -136.217 -127.437 429.607 PRESSAVG: 32000 13.1036 35.0803 5.91005 35.0803 -77.123 -11.3269 5.91005 -11.3269 11.8184 GPRESSAVG: 32000 9.9684 35.817 5.12774 34.1501 -75.5442 -11.3348 7.80487 -10.7352 12.3323 TIMING: 32000 CPU: 308.623, 0.00954931/step Wall: 308.623, 0.00954932/step, 0.180376 hours remaining, 3852.617188 MB of memory in use. ENERGY: 32000 1884.0829 10520.6678 6935.3741 109.5630 -81171.7115 574.7935 0.0000 0.0000 24273.6508 -36873.5795 308.4727 -61147.2302 -36768.7827 310.6181 -25.9271 -12.2932 350366.1924 -17.4003 -17.7478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 311.446 LDB: ============== END OF LOAD BALANCING =============== 311.446 LDB: =============== DONE WITH MIGRATION ================ 311.447 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 311.826 LDB: Largest compute 1840 load 0.055402 is 16.8% of average load 0.330146 LDB: Average compute 0.011302 is 3.4% of average load 0.330146 LDB: TIME 311.829 LOAD: AVG 0.330146 MAX 0.362036 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.62 MB LDB: TIME 311.831 LOAD: AVG 0.330146 MAX 0.362036 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.62 MB LDB: TIME 311.836 LOAD: AVG 0.330146 MAX 0.348276 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.62 MB LDB: ============== END OF LOAD BALANCING =============== 311.839 LDB: =============== DONE WITH MIGRATION ================ 311.842 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 6.21171 178.34 111.522 178.34 214.309 -42.8932 111.522 -42.8932 -394.454 GPRESSURE: 32500 166.125 93.5177 58.6179 207.898 112.711 35.8071 65.4589 52.2768 -345.039 PRESSAVG: 32500 -25.3116 36.8191 24.4216 36.8191 -82.8142 28.0725 24.4216 28.0725 -16.3726 GPRESSAVG: 32500 -25.4475 38.4266 23.7635 35.3366 -82.1702 28.1812 26.9518 27.8301 -16.6847 TIMING: 32500 CPU: 313.421, 0.00959649/step Wall: 313.421, 0.00959649/step, 0.179934 hours remaining, 3852.617188 MB of memory in use. ENERGY: 32500 1888.2001 10474.8534 7036.0300 92.1178 -81351.5149 478.9492 0.0000 0.0000 24552.4955 -36828.8689 312.0163 -61381.3644 -36600.8296 310.8157 -57.9776 -22.0676 350005.8738 -41.4995 -41.4341 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 -46.6349 -111.236 54.5656 -111.236 244.921 -141.116 54.5656 -141.116 87.5922 GPRESSURE: 33000 -74.7745 -158.461 29.4915 23.9287 260.562 -161.411 -199.51 6.96337 151.164 PRESSAVG: 33000 -81.0122 21.8792 44.0525 21.8792 -16.9139 -21.373 44.0525 -21.373 2.99575 GPRESSAVG: 33000 -81.5239 20.706 44.6852 21.2056 -16.4893 -21.7061 42.6658 -24.2996 4.16031 TIMING: 33000 CPU: 318.191, 0.00953847/step Wall: 318.191, 0.00953847/step, 0.177522 hours remaining, 3852.617188 MB of memory in use. ENERGY: 33000 1923.9350 10550.7830 6938.2543 103.2041 -81390.9332 667.7413 0.0000 0.0000 24397.8772 -36809.1382 310.0514 -61207.0155 -36684.1583 310.6077 95.2928 112.3172 350407.7193 -31.6435 -31.2843 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 13.5897 192.372 -297.832 192.372 -274.917 -237.884 -297.832 -237.884 -514.005 GPRESSURE: 33500 93.0345 162.477 -391.681 276.796 -290.752 -183.251 -514.002 1.71946 -500.013 PRESSAVG: 33500 -16.3797 25.2515 -20.0164 25.2515 -95.6922 45.7503 -20.0164 45.7503 -13.3063 GPRESSAVG: 33500 -16.3186 26.1882 -20.3339 22.5538 -94.5272 45.8816 -19.4579 47.7422 -13.9675 TIMING: 33500 CPU: 322.957, 0.00953356/step Wall: 322.957, 0.00953356/step, 0.176106 hours remaining, 3852.617188 MB of memory in use. ENERGY: 33500 1870.4966 10480.6375 6892.9542 80.3819 -81383.6160 610.4042 0.0000 0.0000 24453.6826 -36995.0591 310.7606 -61448.7417 -36868.3230 310.5088 -258.4439 -232.5769 350821.8218 -41.7928 -41.6044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 326.733 LDB: ============== END OF LOAD BALANCING =============== 326.734 LDB: =============== DONE WITH MIGRATION ================ 326.734 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 327.117 LDB: Largest compute 1840 load 0.053895 is 16.3% of average load 0.330523 LDB: Average compute 0.011342 is 3.4% of average load 0.330523 LDB: TIME 327.119 LOAD: AVG 0.330523 MAX 0.36116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3852.62 MB LDB: TIME 327.122 LOAD: AVG 0.330523 MAX 0.36116 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.62 MB LDB: TIME 327.127 LOAD: AVG 0.330523 MAX 0.348651 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3852.62 MB LDB: ============== END OF LOAD BALANCING =============== 327.129 LDB: =============== DONE WITH MIGRATION ================ 327.131 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 -449.817 101.468 183.44 101.468 103.361 119.79 183.44 119.79 70.9236 GPRESSURE: 34000 -510.681 61.8399 113.569 272.639 132.363 176.545 117.779 -18.7587 189.279 PRESSAVG: 34000 18.7139 -4.36495 -37.693 -4.36495 -90.3887 21.3154 -37.693 21.3154 -12.9841 GPRESSAVG: 34000 19.7945 -3.6074 -39.1351 -2.1233 -92.3114 22.0093 -35.6027 18.8708 -13.5616 TIMING: 34000 CPU: 327.72, 0.00952561/step Wall: 327.72, 0.00952561/step, 0.174636 hours remaining, 3852.617188 MB of memory in use. ENERGY: 34000 1905.3339 10393.4535 6924.9166 80.2099 -81292.9879 717.4699 0.0000 0.0000 24286.9084 -36984.6957 308.6412 -61271.6042 -36873.2706 310.7919 -91.8442 -63.0129 350593.3351 -28.2197 -28.6928 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 -3.43682 157.15 -435.88 157.15 370.851 -234.306 -435.88 -234.306 530.765 GPRESSURE: 34500 11.9423 191.798 -354.195 366.634 516.05 -134.629 -388.399 -208.681 443.17 PRESSAVG: 34500 -72.9994 -26.5668 -51.4075 -26.5668 -60.1071 -12.3581 -51.4075 -12.3581 9.57333 GPRESSAVG: 34500 -72.7071 -25.538 -50.6277 -26.4434 -60.1285 -11.2191 -52.8601 -12.0144 7.97197 TIMING: 34500 CPU: 332.543, 0.00964607/step Wall: 332.543, 0.00964607/step, 0.175505 hours remaining, 3858.617188 MB of memory in use. ENERGY: 34500 1948.8540 10487.2659 6953.4137 97.6413 -81688.3515 927.5972 0.0000 0.0000 24446.0744 -36827.5050 310.6639 -61273.5794 -36651.3624 310.3918 299.3930 323.7208 349938.5808 -41.1777 -41.6212 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 -617.206 -199.94 304.333 -199.94 -67.9669 -179.31 304.333 -179.31 -60.2554 GPRESSURE: 35000 -565.262 -193.55 359.05 -28.8406 -30.0702 -25.973 108.92 -58.9615 -133.08 PRESSAVG: 35000 -86.7323 9.90641 39.736 9.90641 -43.4446 15.9553 39.736 15.9553 8.31502 GPRESSAVG: 35000 -85.8578 10.2209 39.1395 10.1474 -43.4666 16.0549 37.6432 15.9567 10.3829 TIMING: 35000 CPU: 337.381, 0.00967581/step Wall: 337.381, 0.00967581/step, 0.174702 hours remaining, 3858.617188 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 1875.2018 10397.8679 6977.0107 76.6162 -81306.6018 517.8907 0.0000 0.0000 24397.7590 -37064.2555 310.0499 -61462.0146 -36854.7957 309.6097 -248.4761 -242.8041 351037.2120 -40.6206 -39.6472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 342.07 LDB: ============== END OF LOAD BALANCING =============== 342.07 LDB: =============== DONE WITH MIGRATION ================ 342.071 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 342.45 LDB: Largest compute 1840 load 0.056906 is 17.3% of average load 0.329712 LDB: Average compute 0.011280 is 3.4% of average load 0.329712 LDB: TIME 342.452 LOAD: AVG 0.329712 MAX 0.356545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.62 MB LDB: TIME 342.455 LOAD: AVG 0.329712 MAX 0.356545 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.62 MB LDB: TIME 342.459 LOAD: AVG 0.329712 MAX 0.347663 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.62 MB LDB: ============== END OF LOAD BALANCING =============== 342.461 LDB: =============== DONE WITH MIGRATION ================ 342.463 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 -520.836 86.8765 -246.973 86.8765 -184.834 248.55 -246.973 248.55 -563.63 GPRESSURE: 35500 -469.156 194.579 -237.228 85.0154 -176.547 146.061 -177.119 172.427 -583.122 PRESSAVG: 35500 -143.928 22.1787 1.76133 22.1787 -179.366 7.54785 1.76133 7.54785 8.49486 GPRESSAVG: 35500 -142.888 20.9958 -1.69453 23.3974 -180.073 5.70962 1.70277 7.01036 8.16909 TIMING: 35500 CPU: 342.194, 0.00962492/step Wall: 342.194, 0.00962492/step, 0.172447 hours remaining, 3858.617188 MB of memory in use. ENERGY: 35500 1889.8027 10450.0269 6956.4392 88.2375 -81265.0734 521.2840 0.0000 0.0000 24230.3411 -37128.9420 307.9223 -61359.2831 -36911.7605 308.0005 -423.1000 -409.6080 352590.3597 -104.9331 -104.9307 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 -159.179 3.97885 -178.247 3.97885 129.819 -140.022 -178.247 -140.022 -115.575 GPRESSURE: 36000 -9.41412 54.6756 -95.1334 3.91266 107.917 -115.06 -296.972 -212.863 -191.034 PRESSAVG: 36000 -82.7575 -40.2917 -46.6535 -40.2917 23.4748 -26.5702 -46.6535 -26.5702 -4.4697 GPRESSAVG: 36000 -82.3326 -41.4319 -44.7571 -39.858 22.5701 -24.8683 -46.1337 -26.9197 -4.7502 TIMING: 36000 CPU: 346.916, 0.00944566/step Wall: 346.916, 0.00944565/step, 0.167923 hours remaining, 3858.617188 MB of memory in use. ENERGY: 36000 1911.4162 10306.3941 6922.5283 101.6607 -81429.5702 539.0181 0.0000 0.0000 24385.5028 -37263.0499 309.8941 -61648.5527 -37096.6938 309.6005 -48.3114 -30.8435 350931.2796 -21.2508 -21.5042 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 -477.875 273.682 -106.858 273.682 -583.65 15.9157 -106.858 15.9157 59.0223 GPRESSURE: 36500 -327.872 252.762 -264.651 171.329 -625.785 -42.3237 -107.66 -2.66088 30.1123 PRESSAVG: 36500 -81.0027 -16.1476 -29.241 -16.1476 -40.9308 13.2124 -29.241 13.2124 14.62 GPRESSAVG: 36500 -80.6636 -16.1021 -30.4052 -16.8367 -42.552 11.2037 -28.2874 12.176 14.9945 TIMING: 36500 CPU: 351.693, 0.00955205/step Wall: 351.693, 0.00955206/step, 0.168488 hours remaining, 3858.617188 MB of memory in use. ENERGY: 36500 1907.7006 10332.1994 6937.4409 86.2544 -81075.8407 411.3935 0.0000 0.0000 24510.5257 -36890.3261 311.4830 -61400.8518 -36704.4817 309.4035 -334.1678 -307.8482 351558.7979 -35.7712 -36.0737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 357.335 LDB: ============== END OF LOAD BALANCING =============== 357.335 LDB: =============== DONE WITH MIGRATION ================ 357.336 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 357.715 LDB: Largest compute 1840 load 0.056915 is 17.3% of average load 0.329401 LDB: Average compute 0.011312 is 3.4% of average load 0.329401 LDB: TIME 357.718 LOAD: AVG 0.329401 MAX 0.363992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3858.62 MB LDB: TIME 357.72 LOAD: AVG 0.329401 MAX 0.363992 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.62 MB LDB: TIME 357.725 LOAD: AVG 0.329401 MAX 0.347386 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3858.62 MB LDB: ============== END OF LOAD BALANCING =============== 357.727 LDB: =============== DONE WITH MIGRATION ================ 357.73 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 -68.6137 43.4015 96.5523 43.4015 275.965 165.373 96.5523 165.373 -101.516 GPRESSURE: 37000 -61.7755 92.2171 129.532 133.638 225.7 74.4512 223.019 36.6363 -9.16225 PRESSAVG: 37000 -115.786 -63.9646 6.33424 -63.9646 -3.14656 -70.7628 6.33424 -70.7628 8.1981 GPRESSAVG: 37000 -114.847 -62.8527 5.99093 -62.9945 -1.51302 -72.9315 7.75219 -69.8844 9.49727 TIMING: 37000 CPU: 356.444, 0.00950315/step Wall: 356.444, 0.00950315/step, 0.166305 hours remaining, 3858.617188 MB of memory in use. ENERGY: 37000 1938.4562 10464.2722 6912.3398 89.2044 -81466.6406 618.3354 0.0000 0.0000 24362.5488 -37081.4837 309.6024 -61444.0325 -36930.8163 309.6812 35.2783 51.5875 351489.0728 -36.9113 -35.6209 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 -19.6056 268.477 43.5491 268.477 -35.6908 -427.992 43.5491 -427.992 -344.259 GPRESSURE: 37500 45.548 88.1512 49.498 247.487 47.5359 -397.824 152.162 -301.377 -426.448 PRESSAVG: 37500 -1.41537 -29.5504 10.984 -29.5504 -52.2241 -6.44892 10.984 -6.44892 -6.57123 GPRESSAVG: 37500 -3.1019 -29.7707 10.9213 -29.5914 -52.6803 -6.42632 11.2804 -5.25527 -5.83847 TIMING: 37500 CPU: 361.177, 0.00946674/step Wall: 361.177, 0.00946674/step, 0.164353 hours remaining, 3858.617188 MB of memory in use. ENERGY: 37500 1952.2967 10424.4064 6948.1216 95.9818 -81365.1035 744.8489 0.0000 0.0000 24338.4340 -36861.0141 309.2960 -61199.4481 -36713.8364 310.1533 -133.1850 -111.1215 351005.1190 -20.0702 -20.5402 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 -88.6284 -22.2006 41.173 -22.2006 508.667 -250.237 41.173 -250.237 87.0458 GPRESSURE: 38000 103.198 -39.8944 12.0556 1.34608 488.435 -147.121 81.1003 -279.167 64.3507 PRESSAVG: 38000 6.59099 2.04136 12.3211 2.04136 -8.40319 -66.4037 12.3211 -66.4037 14.1942 GPRESSAVG: 38000 5.07684 1.13662 12.1752 2.09524 -8.81121 -66.9325 14.3323 -65.8078 15.3378 TIMING: 38000 CPU: 366.183, 0.0100106/step Wall: 366.183, 0.0100106/step, 0.172405 hours remaining, 3864.617188 MB of memory in use. ENERGY: 38000 1927.5757 10599.1721 6951.4130 90.3368 -81666.5988 830.9233 0.0000 0.0000 24621.8081 -36645.3698 312.8971 -61267.1779 -36388.1097 310.7809 169.0283 218.6613 350630.8749 4.1273 3.8678 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 -190.958 -391.778 -133.68 -391.778 -316.916 117.35 -133.68 117.35 -602.687 GPRESSURE: 38500 -125.694 -239.534 -104.649 -225.057 -403.617 23.155 56.0168 130.035 -468.554 PRESSAVG: 38500 11.4273 -12.1561 30.8685 -12.1561 -56.227 -21.791 30.8685 -21.791 11.9333 GPRESSAVG: 38500 12.0579 -12.1013 31.7378 -13.1747 -55.1752 -20.9009 30.3613 -21.5647 11.7151 TIMING: 38500 CPU: 370.978, 0.00958956/step Wall: 370.978, 0.00958956/step, 0.163822 hours remaining, 3864.617188 MB of memory in use. ENERGY: 38500 1945.9231 10549.2814 6944.7763 86.0775 -81083.5192 456.5723 0.0000 0.0000 24628.3442 -36472.5445 312.9802 -61100.8887 -36187.0441 311.5392 -370.1871 -332.6215 351685.7029 -10.9555 -10.4674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 372.852 LDB: ============== END OF LOAD BALANCING =============== 372.852 LDB: =============== DONE WITH MIGRATION ================ 372.854 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 373.233 LDB: Largest compute 3350 load 0.054954 is 16.6% of average load 0.330904 LDB: Average compute 0.011346 is 3.4% of average load 0.330904 LDB: TIME 373.236 LOAD: AVG 0.330904 MAX 0.361995 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3864.62 MB LDB: TIME 373.238 LOAD: AVG 0.330904 MAX 0.361995 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3864.62 MB LDB: TIME 373.24 LOAD: AVG 0.330904 MAX 0.349005 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3864.62 MB LDB: ============== END OF LOAD BALANCING =============== 373.243 LDB: =============== DONE WITH MIGRATION ================ 373.247 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 196.152 38.5135 -150.964 38.5135 -27.2488 318.659 -150.964 318.659 -14.0772 GPRESSURE: 39000 245.371 -164.281 30.2058 10.6792 -217.96 253.669 -170.231 464.03 142.477 PRESSAVG: 39000 -73.4911 48.9645 -52.5682 48.9645 -10.0253 -32.3533 -52.5682 -32.3533 2.06685 GPRESSAVG: 39000 -74.2705 50.0068 -51.1416 48.0127 -10.1665 -32.944 -50.9068 -34.233 1.45503 TIMING: 39000 CPU: 375.759, 0.00956315/step Wall: 375.759, 0.00956315/step, 0.162042 hours remaining, 3864.617188 MB of memory in use. ENERGY: 39000 1963.0747 10418.1307 6929.0509 78.1005 -81430.7147 655.7111 0.0000 0.0000 24245.8331 -37140.8137 308.1192 -61386.6468 -37098.0288 311.8596 51.6087 56.6298 350264.9525 -27.1499 -27.6607 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 -126.603 117.754 -71.0718 117.754 -207.662 -110.121 -71.0718 -110.121 -165.327 GPRESSURE: 39500 -168.546 88.1064 -26.7709 117.524 -172.491 -37.7631 -152.81 -166.641 -59.6178 PRESSAVG: 39500 24.4563 5.49211 35.5338 5.49211 -14.8342 25.6438 35.5338 25.6438 5.94236 GPRESSAVG: 39500 26.3838 6.38848 34.102 6.28667 -15.6125 24.2396 39.1186 26.8158 4.28265 TIMING: 39500 CPU: 380.495, 0.00947173/step Wall: 380.495, 0.00947173/step, 0.159178 hours remaining, 3864.617188 MB of memory in use. ENERGY: 39500 1914.7412 10570.1830 6886.8259 101.6450 -81322.9656 543.9832 0.0000 0.0000 24257.0327 -37048.5547 308.2615 -61305.5874 -36927.4030 309.6531 -166.5308 -133.5516 352348.0261 5.1881 5.0180 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 -240.724 159.751 -226.929 159.751 -415.801 -485.92 -226.929 -485.92 -120.371 GPRESSURE: 40000 -125.712 37.0093 -118.843 29.0598 -353.262 -491.015 -332.417 -143.244 -218.559 PRESSAVG: 40000 -125.908 15.1431 31.7946 15.1431 -57.8951 -9.10466 31.7946 -9.10466 -1.4049 GPRESSAVG: 40000 -125.458 16.2185 29.8599 14.4837 -57.957 -8.7591 30.6604 -8.72978 -1.65901 TIMING: 40000 CPU: 385.312, 0.00963503/step Wall: 385.312, 0.00963503/step, 0.160584 hours remaining, 3864.617188 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 1867.5311 10420.9327 6907.5132 92.0554 -81539.9351 786.5896 0.0000 0.0000 24387.5560 -37077.7571 309.9202 -61465.3131 -36874.8449 309.3318 -258.9653 -232.5110 352245.6838 -61.7359 -61.6912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 388.136 LDB: ============== END OF LOAD BALANCING =============== 388.136 LDB: =============== DONE WITH MIGRATION ================ 388.138 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 388.52 LDB: Largest compute 3335 load 0.054134 is 16.4% of average load 0.330910 LDB: Average compute 0.011280 is 3.4% of average load 0.330910 LDB: TIME 388.523 LOAD: AVG 0.33091 MAX 0.365378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3864.62 MB LDB: TIME 388.525 LOAD: AVG 0.33091 MAX 0.365378 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3864.62 MB LDB: TIME 388.53 LOAD: AVG 0.33091 MAX 0.349067 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3864.62 MB LDB: ============== END OF LOAD BALANCING =============== 388.533 LDB: =============== DONE WITH MIGRATION ================ 388.535 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 -538.547 186.361 -139.368 186.361 102.242 -215.667 -139.368 -215.667 194.249 GPRESSURE: 40500 -362.84 264.889 -50.052 271.066 83.5648 -160.831 -261.282 -91.1856 105.329 PRESSAVG: 40500 -123.325 -32.8004 -17.2178 -32.8004 -35.9567 -12.4845 -17.2178 -12.4845 -5.61649 GPRESSAVG: 40500 -121.984 -32.6408 -17.9469 -31.5966 -36.9104 -10.6762 -16.9468 -11.1361 -4.30249 TIMING: 40500 CPU: 390.093, 0.00956128/step Wall: 390.093, 0.00956128/step, 0.158027 hours remaining, 3864.617188 MB of memory in use. ENERGY: 40500 1886.6670 10541.8274 6923.9254 100.2994 -80899.6345 341.1284 0.0000 0.0000 24326.1381 -36779.6489 309.1397 -61105.7869 -36580.5869 309.7392 -80.6855 -57.9820 352435.8878 -54.9660 -54.3989 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 20.1264 -207.947 -107.826 -207.947 -144.712 247.306 -107.826 247.306 -678.372 GPRESSURE: 41000 110.364 -127.796 -6.94118 -158.28 -255.838 111.434 63.4862 233.706 -551.383 PRESSAVG: 41000 -100.746 0.341 31.1836 0.341 -77.3534 26.2751 31.1836 26.2751 14.6263 GPRESSAVG: 41000 -99.5867 -0.838939 30.7174 -0.540936 -75.8288 25.7025 28.7698 27.0019 16.0312 TIMING: 41000 CPU: 394.811, 0.00943639/step Wall: 394.811, 0.00943639/step, 0.154652 hours remaining, 3864.617188 MB of memory in use. ENERGY: 41000 1918.5619 10600.6741 7019.3611 88.6074 -81415.6792 754.6666 0.0000 0.0000 24311.2541 -36722.5539 308.9506 -61033.8080 -36529.9788 310.9062 -267.6524 -232.2857 352932.0491 -54.4910 -53.1281 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 REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -46.7225 -147.711 -144.535 -147.711 -72.5803 -179.934 -144.535 -179.934 -334.47 GPRESSURE: 41500 9.46244 -31.63 -105.503 -169.222 -16.0139 -378.78 -108.271 -60.6542 -318.592 PRESSAVG: 41500 -22.5475 -11.5394 39.7294 -11.5394 -44.9427 -34.4442 39.7294 -34.4442 8.49424 GPRESSAVG: 41500 -21.4496 -13.1068 38.9336 -11.2075 -45.2079 -35.0093 41.0901 -34.3183 8.45985 TIMING: 41500 CPU: 399.625, 0.00962731/step Wall: 399.625, 0.00962731/step, 0.156444 hours remaining, 3864.617188 MB of memory in use. ENERGY: 41500 1928.8852 10482.3333 6921.0060 80.8400 -81692.2838 973.3205 0.0000 0.0000 24475.2891 -36830.6097 311.0352 -61305.8988 -36580.4084 310.5053 -151.2577 -108.3810 352784.3326 -19.6653 -19.3992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 403.398 LDB: ============== END OF LOAD BALANCING =============== 403.398 LDB: =============== DONE WITH MIGRATION ================ 403.399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 403.774 LDB: Largest compute 1840 load 0.052744 is 16.0% of average load 0.328764 LDB: Average compute 0.011270 is 3.4% of average load 0.328764 LDB: TIME 403.777 LOAD: AVG 0.328764 MAX 0.363351 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3864.62 MB LDB: TIME 403.779 LOAD: AVG 0.328764 MAX 0.363351 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3864.62 MB LDB: TIME 403.783 LOAD: AVG 0.328764 MAX 0.346696 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3864.62 MB LDB: ============== END OF LOAD BALANCING =============== 403.785 LDB: =============== DONE WITH MIGRATION ================ 403.787 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 355.891 -125.83 133.501 -125.83 -140.724 165.852 133.501 165.852 -688.793 GPRESSURE: 42000 309.277 -119.712 36.2089 -163.002 -67.883 63.8463 -104.194 311.429 -638.529 PRESSAVG: 42000 -7.21904 5.94034 -10.4923 5.94034 -96.6072 -36.572 -10.4923 -36.572 -9.16056 GPRESSAVG: 42000 -6.06613 5.0713 -12.0843 7.40644 -96.2897 -37.1755 -11.1887 -35.4936 -7.89795 TIMING: 42000 CPU: 404.438, 0.00962692/step Wall: 404.438, 0.00962692/step, 0.1551 hours remaining, 3864.617188 MB of memory in use. ENERGY: 42000 1964.3433 10510.5960 6976.9425 82.3930 -81546.1617 670.6120 0.0000 0.0000 24506.0896 -36835.1853 311.4266 -61341.2749 -36637.0040 309.8323 -157.8753 -132.3785 351590.4624 -37.6622 -36.7513 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 300.431 153.398 -483.779 153.398 272.492 -94.0379 -483.779 -94.0379 464.326 GPRESSURE: 42500 427.708 100.92 -357.016 150.752 426.506 -208.721 -341.594 -32.4004 285.788 PRESSAVG: 42500 9.28057 -39.1353 -33.0696 -39.1353 3.8323 -6.11043 -33.0696 -6.11043 14.4473 GPRESSAVG: 42500 8.7581 -38.7877 -30.942 -39.3248 2.8821 -6.43954 -32.1319 -6.42208 13.9906 TIMING: 42500 CPU: 409.391, 0.00990572/step Wall: 409.391, 0.00990572/step, 0.158216 hours remaining, 3864.617188 MB of memory in use. ENERGY: 42500 1860.7157 10364.5298 6947.9676 91.3764 -81769.3541 875.1965 0.0000 0.0000 24471.5139 -37158.0542 310.9872 -61629.5681 -36968.9652 310.5974 345.7498 380.0007 350653.2715 9.1867 8.5436 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 49.2046 121.095 -218.172 121.095 20.9451 -85.4776 -218.172 -85.4776 -194.344 GPRESSURE: 43000 -107.893 240.571 -152.265 112.765 82.5856 -148.883 -239.377 15.045 -67.5065 PRESSAVG: 43000 143.433 10.7864 -16.2438 10.7864 78.648 -23.6508 -16.2438 -23.6508 13.6155 GPRESSAVG: 43000 141.844 9.93744 -18.0977 10.2704 79.6088 -23.9986 -15.8084 -22.8505 14.846 TIMING: 43000 CPU: 414.171, 0.00955962/step Wall: 414.171, 0.00955962/step, 0.151361 hours remaining, 3864.617188 MB of memory in use. ENERGY: 43000 1949.3003 10505.6720 6949.3177 82.4560 -81408.2872 625.1108 0.0000 0.0000 24587.6136 -36708.8169 312.4626 -61296.4305 -36435.2368 310.2260 -41.3982 -30.9378 350994.0505 78.5653 78.7662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 418.866 LDB: ============== END OF LOAD BALANCING =============== 418.866 LDB: =============== DONE WITH MIGRATION ================ 418.867 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 419.241 LDB: Largest compute 3335 load 0.055181 is 16.8% of average load 0.328527 LDB: Average compute 0.011262 is 3.4% of average load 0.328527 LDB: TIME 419.243 LOAD: AVG 0.328527 MAX 0.35839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3864.62 MB LDB: TIME 419.246 LOAD: AVG 0.328527 MAX 0.35839 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3864.62 MB LDB: TIME 419.25 LOAD: AVG 0.328527 MAX 0.346576 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3864.62 MB LDB: ============== END OF LOAD BALANCING =============== 419.252 LDB: =============== DONE WITH MIGRATION ================ 419.254 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 -365.464 -392.254 215.014 -392.254 -258.561 83.672 215.014 83.672 -190.282 GPRESSURE: 43500 -353.736 -295.25 100.723 -422.959 -247.436 114.27 68.6028 107.927 -149.422 PRESSAVG: 43500 -28.432 -9.68579 -10.0325 -9.68579 -35.2337 -6.2145 -10.0325 -6.2145 -11.321 GPRESSAVG: 43500 -28.2127 -9.43518 -10.569 -9.82839 -34.3813 -5.23622 -10.6547 -7.34275 -10.0695 TIMING: 43500 CPU: 418.907, 0.00947191/step Wall: 418.907, 0.00947191/step, 0.148656 hours remaining, 3864.617188 MB of memory in use. ENERGY: 43500 1914.5322 10506.4056 6994.8105 94.9284 -81571.0775 808.2858 0.0000 0.0000 24472.8997 -36779.2153 311.0048 -61252.1150 -36546.2900 310.7085 -271.4358 -250.1979 352599.2256 -24.9956 -24.2211 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 302.153 111.125 243.13 111.125 235.268 336.047 243.13 336.047 483.002 GPRESSURE: 44000 251.222 321.418 188.453 55.7833 459.247 314.941 86.9475 154.49 332.805 PRESSAVG: 44000 1.20078 -34.9784 20.08 -34.9784 -32.7732 29.6024 20.08 29.6024 -6.77558 GPRESSAVG: 44000 2.39198 -34.3928 21.4094 -34.4856 -32.5189 30.417 19.2189 28.0669 -6.51175 TIMING: 44000 CPU: 423.619, 0.0094236/step Wall: 423.619, 0.0094236/step, 0.146589 hours remaining, 3870.617188 MB of memory in use. ENERGY: 44000 1891.9973 10519.1048 6961.3598 85.8798 -81594.5832 840.4640 0.0000 0.0000 24432.0275 -36863.7500 310.4854 -61295.7775 -36792.8154 311.1074 340.1411 347.7581 350491.6109 -12.7827 -12.2129 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 335.456 -11.5399 219.106 -11.5399 -305.787 -30.138 219.106 -30.138 -18.5028 GPRESSURE: 44500 329.158 136.509 257.174 98.2258 -195.51 26.6331 157.561 -66.6095 -96.8424 PRESSAVG: 44500 71.9397 29.3179 33.4606 29.3179 33.7166 70.7145 33.4606 70.7145 12.5792 GPRESSAVG: 44500 72.4251 27.3808 33.9171 28.6413 34.3594 70.6606 31.9015 69.6121 12.5206 TIMING: 44500 CPU: 428.337, 0.00943646/step Wall: 428.337, 0.00943646/step, 0.145479 hours remaining, 3870.617188 MB of memory in use. ENERGY: 44500 1882.8268 10385.7947 6915.7889 87.1170 -81329.7660 533.7081 0.0000 0.0000 24243.4684 -37281.0622 308.0892 -61524.5305 -37138.1596 309.7226 3.7219 12.2687 350263.2408 39.4119 39.7684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 434.002 LDB: ============== END OF LOAD BALANCING =============== 434.002 LDB: =============== DONE WITH MIGRATION ================ 434.003 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 434.384 LDB: Largest compute 3350 load 0.058141 is 17.6% of average load 0.331192 LDB: Average compute 0.011348 is 3.4% of average load 0.331192 LDB: TIME 434.388 LOAD: AVG 0.331192 MAX 0.361816 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3870.62 MB LDB: TIME 434.39 LOAD: AVG 0.331192 MAX 0.361816 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: TIME 434.396 LOAD: AVG 0.331192 MAX 0.349339 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: ============== END OF LOAD BALANCING =============== 434.399 LDB: =============== DONE WITH MIGRATION ================ 434.401 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 318.452 -162.766 -82.7353 -162.766 -717.171 -225.318 -82.7353 -225.318 215.77 GPRESSURE: 45000 264.987 -113.262 -42.0495 -119.798 -595.124 -216.901 -36.685 -41.2053 151.948 PRESSAVG: 45000 17.9452 38.6808 3.29276 38.6808 -45.3661 2.81764 3.29276 2.81764 10.4018 GPRESSAVG: 45000 18.5627 40.7248 1.89279 37.8845 -49.0536 5.36473 2.92722 4.53673 11.1838 TIMING: 45000 CPU: 433.116, 0.0095575/step Wall: 433.116, 0.0095575/step, 0.146017 hours remaining, 3870.617188 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 1884.0517 10425.7811 6944.3301 90.4298 -81640.1735 647.9077 0.0000 0.0000 24393.1284 -37254.5447 309.9910 -61647.6731 -37113.2713 308.9243 -60.9828 -59.3964 350367.5883 -5.6730 -6.4357 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 373.098 -31.6165 240.556 -31.6165 116.815 -414.622 240.556 -414.622 289.375 GPRESSURE: 45500 339.794 -118.607 243.482 -44.8457 75.9061 -357.838 311.306 -390.044 338.698 PRESSAVG: 45500 73.4506 5.62759 0.270317 5.62759 51.5876 32.3605 0.270317 32.3605 -0.633301 GPRESSAVG: 45500 73.4479 4.07821 1.80887 5.5638 50.6974 31.7695 -0.475477 31.9064 1.68329 TIMING: 45500 CPU: 437.912, 0.0095929/step Wall: 437.912, 0.0095929/step, 0.145226 hours remaining, 3870.617188 MB of memory in use. ENERGY: 45500 1846.9859 10427.7573 7025.8241 84.6219 -81517.7588 656.9765 0.0000 0.0000 24358.2130 -37117.3800 309.5473 -61475.5930 -37021.7284 309.5844 259.7629 251.4658 348474.7894 41.4683 41.9429 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 387.14 -258.895 35.2211 -258.895 -156.71 -58.8263 35.2211 -58.8263 134.031 GPRESSURE: 46000 318.766 -261.485 21.2568 -97.2011 -112.654 66.4509 -187.188 -247.118 151.149 PRESSAVG: 46000 24.0956 -28.3208 -26.4114 -28.3208 61.0302 28.0344 -26.4114 28.0344 4.67752 GPRESSAVG: 46000 23.9231 -29.3585 -26.9482 -26.992 60.4698 29.67 -26.0799 26.2685 4.63235 TIMING: 46000 CPU: 442.748, 0.00967157/step Wall: 442.748, 0.00967157/step, 0.145074 hours remaining, 3870.617188 MB of memory in use. ENERGY: 46000 1900.0752 10491.9700 6967.3822 85.6233 -81348.9949 555.0751 0.0000 0.0000 24317.9455 -37030.9235 309.0356 -61348.8690 -36942.4020 310.3975 121.4870 119.0871 350832.5807 29.9345 29.6751 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 -405.14 -99.0125 14.0143 -99.0125 258.356 -321.26 14.0143 -321.26 130.729 GPRESSURE: 46500 -339.221 -111.297 122.426 -280.048 284.441 -409.379 19.2086 -69.7703 93.627 PRESSAVG: 46500 -99.7377 -45.64 -19.9141 -45.64 65.3419 33.1533 -19.9141 33.1533 -0.0251849 GPRESSAVG: 46500 -100.572 -43.1871 -20.3536 -45.9302 63.184 32.5115 -17.8843 32.1099 1.59814 TIMING: 46500 CPU: 447.509, 0.00952117/step Wall: 447.509, 0.00952117/step, 0.141495 hours remaining, 3870.617188 MB of memory in use. ENERGY: 46500 1910.8982 10484.6746 6959.4262 88.4006 -81496.7555 488.7258 0.0000 0.0000 24516.8777 -37047.7523 311.5637 -61564.6300 -36804.7586 309.8670 -5.3520 12.9488 350789.3143 -11.4737 -11.9299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 449.381 LDB: ============== END OF LOAD BALANCING =============== 449.381 LDB: =============== DONE WITH MIGRATION ================ 449.382 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 449.76 LDB: Largest compute 1840 load 0.057362 is 17.3% of average load 0.331146 LDB: Average compute 0.011339 is 3.4% of average load 0.331146 LDB: TIME 449.763 LOAD: AVG 0.331146 MAX 0.358594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3870.62 MB LDB: TIME 449.766 LOAD: AVG 0.331146 MAX 0.358594 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: TIME 449.771 LOAD: AVG 0.331146 MAX 0.349345 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: ============== END OF LOAD BALANCING =============== 449.773 LDB: =============== DONE WITH MIGRATION ================ 449.775 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 226.657 27.6194 272.823 27.6194 -213.97 -285.996 272.823 -285.996 341.979 GPRESSURE: 47000 169.771 -104.457 79.0788 6.44194 -28.5674 -506.235 320.14 -382.426 354.926 PRESSAVG: 47000 -91.8607 -2.3222 49.7868 -2.3222 -6.77189 -49.5065 49.7868 -49.5065 4.93116 GPRESSAVG: 47000 -92.1106 -6.06705 49.4275 -2.03386 -4.44601 -48.7992 51.1752 -48.611 4.78651 TIMING: 47000 CPU: 452.251, 0.00948467/step Wall: 452.251, 0.00948467/step, 0.139635 hours remaining, 3870.617188 MB of memory in use. ENERGY: 47000 1919.3577 10497.6632 6973.9536 99.2506 -81929.4985 784.7909 0.0000 0.0000 24662.6463 -36991.8361 313.4161 -61654.4824 -36687.1958 309.1548 118.2224 165.3766 350382.3674 -31.2338 -30.5900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 -1044.26 126.988 41.3643 126.988 -242.395 204.24 41.3643 204.24 -1558.56 GPRESSURE: 47500 -953.373 160.675 41.5142 151.082 -297.71 157.846 -10.0703 131.695 -1510.82 PRESSAVG: 47500 -78.3799 20.2146 -37.3888 20.2146 -36.1727 -38.2981 -37.3888 -38.2981 -14.0714 GPRESSAVG: 47500 -78.5558 21.1155 -37.371 17.6665 -34.4094 -37.3181 -38.7466 -39.554 -16.2635 TIMING: 47500 CPU: 456.985, 0.0094675/step Wall: 456.985, 0.0094675/step, 0.138068 hours remaining, 3870.617188 MB of memory in use. ENERGY: 47500 1882.6850 10453.1122 6936.2511 91.0130 -81080.9743 344.8408 0.0000 0.0000 24539.6594 -36833.4127 311.8532 -61373.0721 -36525.0578 309.5466 -948.4024 -920.6338 352039.1203 -42.8747 -43.0762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 344.578 -68.5236 65.2677 -68.5236 48.2497 172.325 65.2677 172.325 -372.96 GPRESSURE: 48000 314.115 -169.364 153.806 -58.1878 88.6158 165.774 -115.579 124.53 -258.82 PRESSAVG: 48000 37.8229 -7.36461 -32.3538 -7.36461 6.71884 -8.7711 -32.3538 -8.7711 0.494211 GPRESSAVG: 48000 36.9009 -4.74531 -32.7745 -7.34916 6.98171 -9.21606 -32.5025 -7.04863 0.0713316 TIMING: 48000 CPU: 461.735, 0.00950064/step Wall: 461.735, 0.00950064/step, 0.137231 hours remaining, 3870.617188 MB of memory in use. ENERGY: 48000 1911.1386 10592.6968 6938.8864 83.9785 -81263.7930 599.5427 0.0000 0.0000 24432.0665 -36705.4835 310.4859 -61137.5500 -36513.0700 311.1037 6.6225 47.9705 350504.9436 15.0120 14.6513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 464.553 LDB: ============== END OF LOAD BALANCING =============== 464.553 LDB: =============== DONE WITH MIGRATION ================ 464.554 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 464.933 LDB: Largest compute 2963 load 0.051592 is 15.6% of average load 0.330183 LDB: Average compute 0.011330 is 3.4% of average load 0.330183 LDB: TIME 464.936 LOAD: AVG 0.330183 MAX 0.358172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3870.62 MB LDB: TIME 464.938 LOAD: AVG 0.330183 MAX 0.358172 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: TIME 464.943 LOAD: AVG 0.330183 MAX 0.348186 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: ============== END OF LOAD BALANCING =============== 464.945 LDB: =============== DONE WITH MIGRATION ================ 464.947 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 -18.8238 157.087 145.267 157.087 -144.331 174.688 145.267 174.688 -591.899 GPRESSURE: 48500 109.358 58.8293 269.844 115.899 -131.788 217.077 148.75 -21.7666 -678.845 PRESSAVG: 48500 -38.3185 -53.5229 35.779 -53.5229 -66.5293 -16.918 35.779 -16.918 12.2392 GPRESSAVG: 48500 -37.3417 -53.0184 36.8567 -52.7369 -65.6195 -16.5116 35.768 -20.377 13.4999 TIMING: 48500 CPU: 466.49, 0.00950912/step Wall: 466.49, 0.00950912/step, 0.136033 hours remaining, 3870.617188 MB of memory in use. ENERGY: 48500 1897.1800 10524.6255 6956.0353 83.9615 -81255.6970 632.4011 0.0000 0.0000 24378.9955 -36782.4981 309.8114 -61161.4936 -36608.5719 311.1620 -251.6844 -233.7581 351900.0759 -30.8695 -29.8204 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 -47.0864 43.0323 -363.031 43.0323 544.225 249.542 -363.031 249.542 859.235 GPRESSURE: 49000 -99.0994 133.424 -400.975 -81.8679 488.507 192.875 -202.973 145.184 1013.88 PRESSAVG: 49000 -107.467 -54.9922 -5.59571 -54.9922 -42.8186 -82.7112 -5.59571 -82.7112 2.36986 GPRESSAVG: 49000 -106.413 -55.7212 -6.58817 -54.1182 -44.5139 -83.0645 -4.36821 -82.7782 2.02564 TIMING: 49000 CPU: 471.337, 0.00969494/step Wall: 471.337, 0.00969494/step, 0.137345 hours remaining, 3870.617188 MB of memory in use. ENERGY: 49000 1945.3559 10333.2548 6902.9090 89.2631 -81302.9696 780.2773 0.0000 0.0000 24326.0542 -36925.8554 309.1387 -61251.9096 -36766.4857 309.7808 452.1245 467.7624 350920.9195 -49.3053 -49.6339 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 -948.367 158.027 1.93605 158.027 -351.645 -97.4208 1.93605 -97.4208 -705.1 GPRESSURE: 49500 -894.154 186.734 66.3351 298.023 -257.056 -45.9287 -165.954 -143.033 -767.206 PRESSAVG: 49500 -34.4358 6.92395 54.633 6.92395 -57.9076 -28.5675 54.633 -28.5675 -1.82963 GPRESSAVG: 49500 -34.0231 5.46611 55.1604 7.82943 -57.9378 -28.308 55.248 -27.8526 -0.246509 TIMING: 49500 CPU: 476.095, 0.00951644/step Wall: 476.095, 0.00951644/step, 0.133495 hours remaining, 3870.617188 MB of memory in use. ENERGY: 49500 1974.8467 10557.4927 6916.0213 84.6808 -81379.8118 481.4332 0.0000 0.0000 24468.9571 -36896.3801 310.9547 -61365.3372 -36705.4047 309.5402 -668.3706 -639.4721 350580.4515 -31.3910 -30.7358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 479.862 LDB: ============== END OF LOAD BALANCING =============== 479.862 LDB: =============== DONE WITH MIGRATION ================ 479.863 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 480.246 LDB: Largest compute 3335 load 0.058759 is 17.7% of average load 0.331713 LDB: Average compute 0.011347 is 3.4% of average load 0.331713 LDB: TIME 480.249 LOAD: AVG 0.331713 MAX 0.361713 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3870.62 MB LDB: TIME 480.251 LOAD: AVG 0.331713 MAX 0.361713 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: TIME 480.258 LOAD: AVG 0.331713 MAX 0.349888 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: ============== END OF LOAD BALANCING =============== 480.26 LDB: =============== DONE WITH MIGRATION ================ 480.262 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 -128.416 128.074 258.146 128.074 187.284 104.931 258.146 104.931 -39.736 GPRESSURE: 50000 -207.034 -30.4211 251.156 196.618 391.099 229.071 266.426 -97.6353 -162.839 PRESSAVG: 50000 9.17858 28.5116 -11.6615 28.5116 39.2676 -20.1764 -11.6615 -20.1764 6.89965 GPRESSAVG: 50000 9.50502 27.502 -12.8768 28.0633 39.5097 -18.5533 -13.8781 -20.7149 7.08434 TIMING: 50000 CPU: 480.861, 0.00953151/step Wall: 480.861, 0.00953151/step, 0.132382 hours remaining, 3870.617188 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 1935.7239 10366.1425 6983.6270 86.8213 -81290.5295 698.2675 0.0000 0.0000 24356.5217 -36863.4257 309.5258 -61219.9473 -36772.4765 311.4799 6.3772 7.0754 351207.9569 18.4486 18.6997 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 -569.997 73.97 279.199 73.97 -222.893 487.631 279.199 487.631 -539.318 GPRESSURE: 50500 -490.101 -107.392 312.965 219.175 -251.737 445.023 97.7762 424.233 -497.365 PRESSAVG: 50500 35.4144 11.6001 5.68734 11.6001 -40.0386 0.982251 5.68734 0.982251 11.5293 GPRESSAVG: 50500 35.7984 12.7475 4.88041 9.67676 -38.6856 0.48113 4.90583 1.6561 11.9133 TIMING: 50500 CPU: 485.6, 0.00947717/step Wall: 485.6, 0.00947717/step, 0.130311 hours remaining, 3870.617188 MB of memory in use. ENERGY: 50500 1915.3571 10541.4768 6942.1196 89.4594 -81347.4756 491.0812 0.0000 0.0000 24503.5589 -36864.4226 311.3944 -61367.9815 -36638.0280 309.8819 -444.0694 -413.0676 350930.8005 2.3017 3.0087 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 95.2111 286.927 395.739 286.927 -99.6945 465.917 395.739 465.917 -775.473 GPRESSURE: 51000 68.0444 312.945 499.107 348.986 12.7831 308.98 203.061 490.879 -742.504 PRESSAVG: 51000 111.308 62.5714 -21.934 62.5714 1.37394 -4.94042 -21.934 -4.94042 9.06838 GPRESSAVG: 51000 111.044 60.6196 -20.6396 60.0411 2.54398 -5.55808 -21.8242 -6.37559 10.1076 TIMING: 51000 CPU: 490.479, 0.009758/step Wall: 490.479, 0.009758/step, 0.132817 hours remaining, 3870.617188 MB of memory in use. ENERGY: 51000 1925.5052 10608.3646 6949.4768 92.0779 -81457.5291 568.4176 0.0000 0.0000 24580.7979 -36732.8892 312.3760 -61313.6870 -36424.5421 311.1757 -259.9855 -220.5588 350850.6159 40.5835 41.2318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 495.189 LDB: ============== END OF LOAD BALANCING =============== 495.189 LDB: =============== DONE WITH MIGRATION ================ 495.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 495.569 LDB: Largest compute 3350 load 0.057131 is 17.3% of average load 0.329808 LDB: Average compute 0.011330 is 3.4% of average load 0.329808 LDB: TIME 495.571 LOAD: AVG 0.329808 MAX 0.360053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3870.62 MB LDB: TIME 495.574 LOAD: AVG 0.329808 MAX 0.360053 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: TIME 495.579 LOAD: AVG 0.329808 MAX 0.347737 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3870.62 MB LDB: ============== END OF LOAD BALANCING =============== 495.582 LDB: =============== DONE WITH MIGRATION ================ 495.584 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 175.518 -162.273 377.389 -162.273 -15.7857 88.0683 377.389 88.0683 285.211 GPRESSURE: 51500 256.941 -242.038 362.537 -196.313 -0.751991 91.5563 295.961 185.212 230.189 PRESSAVG: 51500 4.80269 57.2819 28.9142 57.2819 2.23354 50.3819 28.9142 50.3819 0.820367 GPRESSAVG: 51500 4.46641 55.9897 30.8652 56.1289 1.07843 51.1356 29.294 51.5849 0.789844 TIMING: 51500 CPU: 495.233, 0.00950808/step Wall: 495.233, 0.00950808/step, 0.128095 hours remaining, 3876.617188 MB of memory in use. ENERGY: 51500 2019.2089 10499.4339 6924.2358 85.0283 -81394.0758 764.3673 0.0000 0.0000 24349.5423 -36752.2594 309.4372 -61101.8017 -36550.1347 312.1759 148.3143 162.1258 349926.8675 2.6189 2.1116 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 -308.182 -95.4024 -9.70927 -95.4024 -353.819 -183.749 -9.70927 -183.749 -215.823 GPRESSURE: 52000 -307.394 38.5346 -13.4121 -54.4436 -314.232 -97.8977 -20.5074 -362.541 -290.571 PRESSAVG: 52000 36.9985 5.07995 -1.46237 5.07995 6.18987 48.0069 -1.46237 48.0069 6.915 GPRESSAVG: 52000 36.4308 7.38874 -1.80521 3.8172 6.4037 46.5195 -3.26595 49.7225 6.09509 TIMING: 52000 CPU: 499.979, 0.00949244/step Wall: 499.979, 0.00949244/step, 0.126566 hours remaining, 3876.617188 MB of memory in use. ENERGY: 52000 1882.9558 10437.4439 6989.4633 97.7115 -81324.4701 684.5959 0.0000 0.0000 24184.5649 -37047.7348 307.3406 -61232.2997 -37042.2617 310.7195 -292.6077 -304.0658 350599.2629 16.7011 16.3099 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 191.838 -246.623 149.412 -246.623 -175.705 -62.1859 149.412 -62.1859 472.672 GPRESSURE: 52500 71.3329 -220.143 182.567 -163.618 20.554 -11.3004 336.82 -114.137 421.859 PRESSAVG: 52500 -20.44 -3.97367 -14.342 -3.97367 -106.491 21.4289 -14.342 21.4289 -3.19714 GPRESSAVG: 52500 -21.1259 -5.18636 -13.8073 -1.74527 -106.335 22.2217 -14.5415 21.4216 -3.65464 TIMING: 52500 CPU: 504.768, 0.00957817/step Wall: 504.768, 0.00957817/step, 0.126379 hours remaining, 3876.617188 MB of memory in use. ENERGY: 52500 1953.1334 10465.8953 6979.2592 87.2839 -81369.4369 674.8652 0.0000 0.0000 24436.7308 -36772.2692 310.5452 -61209.0000 -36593.5459 309.2321 162.9352 171.2488 350801.4966 -43.3759 -43.7051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 510.425 LDB: ============== END OF LOAD BALANCING =============== 510.425 LDB: =============== DONE WITH MIGRATION ================ 510.427 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 510.805 LDB: Largest compute 3350 load 0.053931 is 16.3% of average load 0.330826 LDB: Average compute 0.011358 is 3.4% of average load 0.330826 LDB: TIME 510.808 LOAD: AVG 0.330826 MAX 0.369424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 510.81 LOAD: AVG 0.330826 MAX 0.369424 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 510.817 LOAD: AVG 0.330826 MAX 0.348973 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 510.819 LDB: =============== DONE WITH MIGRATION ================ 510.822 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 480.82 213.972 -137.83 213.972 -682.445 -270.513 -137.83 -270.513 303.329 GPRESSURE: 53000 456.432 311.332 -139.259 82.3863 -600.377 -276.406 -178.729 -78.282 298.017 PRESSAVG: 53000 24.5054 0.00229856 22.5883 0.00229856 -19.5313 57.778 22.5883 57.778 -15.5916 GPRESSAVG: 53000 25.7991 0.499929 23.1583 0.162298 -20.1225 57.2422 22.1897 57.8192 -14.9536 TIMING: 53000 CPU: 509.536, 0.00953549/step Wall: 509.536, 0.00953549/step, 0.124491 hours remaining, 3876.617188 MB of memory in use. ENERGY: 53000 1890.6264 10361.2820 6901.4512 97.6879 -81315.8409 681.1196 0.0000 0.0000 24521.5706 -36862.1033 311.6233 -61383.6739 -36705.3546 310.4358 33.9014 51.3574 350620.4862 -3.5392 -3.0923 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 206.164 84.6318 -83.7251 84.6318 -242.165 151.99 -83.7251 151.99 36.9944 GPRESSURE: 53500 249.074 177.305 -44.3297 60.2976 -100.165 73.7302 -106.293 49.1382 -73.2935 PRESSAVG: 53500 59.9706 -29.177 14.4341 -29.177 24.4126 37.3697 14.4341 37.3697 -5.56791 GPRESSAVG: 53500 58.689 -30.9964 13.134 -31.1396 25.7113 37.4704 14.0784 36.9832 -4.96046 TIMING: 53500 CPU: 514.372, 0.00967266/step Wall: 514.372, 0.00967267/step, 0.124939 hours remaining, 3876.617188 MB of memory in use. ENERGY: 53500 1894.6339 10360.4490 6942.0383 95.4141 -81422.6459 774.6925 0.0000 0.0000 24426.2011 -36929.2169 310.4113 -61355.4180 -36616.5433 310.5766 0.3313 25.2053 349889.9769 26.2718 26.4799 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 -249.53 -327.049 -259.134 -327.049 -155.49 -293.06 -259.134 -293.06 -237.813 GPRESSURE: 54000 -290.146 -240.726 -128.493 -43.6566 -150.197 -306.408 -301.916 -207.746 -191.187 PRESSAVG: 54000 56.5477 -6.15938 -68.5925 -6.15938 29.8854 38.2826 -68.5925 38.2826 -1.86443 GPRESSAVG: 54000 55.648 -7.36642 -69.4479 -7.63587 29.5198 38.4261 -70.3627 39.4047 -1.98634 TIMING: 54000 CPU: 519.125, 0.00950545/step Wall: 519.125, 0.00950545/step, 0.121459 hours remaining, 3876.617188 MB of memory in use. ENERGY: 54000 1896.5114 10603.8006 6889.8568 84.4573 -81148.6822 409.7207 0.0000 0.0000 24342.9590 -36921.3764 309.3535 -61264.3353 -36794.6355 311.2657 -214.2775 -210.5102 349852.2785 28.1896 27.7272 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 147.228 -161.026 99.3801 -161.026 285.778 -185.752 99.3801 -185.752 -413.35 GPRESSURE: 54500 272.81 -253.913 228.177 -312.966 153.395 -137.415 38.4793 -182.482 -279.377 PRESSAVG: 54500 -59.2475 15.4908 20.276 15.4908 -128.318 -32.6295 20.276 -32.6295 5.55824 GPRESSAVG: 54500 -59.2758 14.4403 20.2753 16.7003 -126.172 -33.9943 17.5139 -31.8347 4.36358 TIMING: 54500 CPU: 523.863, 0.00947689/step Wall: 523.863, 0.00947689/step, 0.119777 hours remaining, 3876.617188 MB of memory in use. ENERGY: 54500 1893.3388 10443.6678 6887.3269 95.5731 -81307.2744 513.3399 0.0000 0.0000 24453.8610 -37020.1669 310.7628 -61474.0279 -36806.9966 309.6369 6.5523 48.9425 349572.3107 -60.6691 -60.3616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 525.737 LDB: ============== END OF LOAD BALANCING =============== 525.737 LDB: =============== DONE WITH MIGRATION ================ 525.738 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 526.118 LDB: Largest compute 3350 load 0.052777 is 15.9% of average load 0.332250 LDB: Average compute 0.011370 is 3.4% of average load 0.332250 LDB: TIME 526.12 LOAD: AVG 0.33225 MAX 0.369485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 526.123 LOAD: AVG 0.33225 MAX 0.369485 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 526.128 LOAD: AVG 0.33225 MAX 0.350478 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 526.13 LDB: =============== DONE WITH MIGRATION ================ 526.132 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 390.422 -278.642 -51.6707 -278.642 39.2681 -120.193 -51.6707 -120.193 51.9511 GPRESSURE: 55000 394.61 -191.95 156.539 -215.061 107.71 26.6056 17.3911 60.1133 77.7272 PRESSAVG: 55000 -8.36974 -50.8133 -28.006 -50.8133 -93.1224 25.7387 -28.006 25.7387 -12.348 GPRESSAVG: 55000 -6.57321 -51.814 -26.843 -51.2036 -91.5323 26.0343 -27.9988 22.7364 -12.5232 TIMING: 55000 CPU: 528.627, 0.00952789/step Wall: 528.627, 0.00952789/step, 0.119099 hours remaining, 3876.617188 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 1933.4921 10455.0296 6876.9795 95.8717 -81668.4642 884.7565 0.0000 0.0000 24534.5115 -36887.8234 311.7878 -61422.3348 -36589.6566 309.5836 160.5470 193.3490 350381.8214 -37.9467 -36.8762 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 184.327 140.004 202.308 140.004 70.1499 5.78954 202.308 5.78954 182.648 GPRESSURE: 55500 323.292 152.418 166.299 343.684 137.938 -64.4153 -47.265 -83.6089 74.3415 PRESSAVG: 55500 85.7875 -35.2955 27.4512 -35.2955 -61.2393 14.1584 27.4512 14.1584 6.45036 GPRESSAVG: 55500 84.0253 -36.0875 27.8143 -32.8592 -60.8047 12.1138 28.1019 14.3341 7.65614 TIMING: 55500 CPU: 533.362, 0.0094689/step Wall: 533.362, 0.0094689/step, 0.117046 hours remaining, 3876.617188 MB of memory in use. ENERGY: 55500 1931.4394 10552.4714 6938.2901 78.8132 -81493.3534 743.7059 0.0000 0.0000 24378.0302 -36870.6032 309.7992 -61248.6334 -36753.9777 310.9932 145.7082 178.5238 349716.7370 10.3329 10.2922 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 348.508 -18.3951 372.349 -18.3951 -68.6406 -15.9351 372.349 -15.9351 758.557 GPRESSURE: 56000 437.289 68.7352 168.947 -69.7898 24.5443 102.756 460.163 39.5082 604.267 PRESSAVG: 56000 80.6854 6.7553 57.2679 6.7553 8.49957 48.7793 57.2679 48.7793 4.79334 GPRESSAVG: 56000 79.1908 4.08433 55.7132 8.17972 8.83642 48.9893 58.5047 48.1377 4.84306 TIMING: 56000 CPU: 538.126, 0.00952812/step Wall: 538.126, 0.00952812/step, 0.116455 hours remaining, 3876.617188 MB of memory in use. ENERGY: 56000 1859.3879 10478.9207 6885.8054 112.8536 -81289.0895 461.7905 0.0000 0.0000 24390.3959 -37099.9354 309.9563 -61490.3314 -36936.1362 310.7196 346.1415 355.3666 350220.0815 31.3261 30.9568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 540.943 LDB: ============== END OF LOAD BALANCING =============== 540.943 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 540.945 LDB: ============= START OF LOAD BALANCING ============== 541.323 LDB: Largest compute 1840 load 0.056512 is 17.1% of average load 0.330718 LDB: Average compute 0.011365 is 3.4% of average load 0.330718 LDB: TIME 541.327 LOAD: AVG 0.330718 MAX 0.36085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 541.328 LOAD: AVG 0.330718 MAX 0.36085 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 541.333 LOAD: AVG 0.330718 MAX 0.348774 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 541.336 LDB: =============== DONE WITH MIGRATION ================ 541.338 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 -249.466 -464.686 -550.878 -464.686 268.069 -287.211 -550.878 -287.211 52.6408 GPRESSURE: 56500 -143.412 -308.584 -560.441 -453.304 285.181 -292.338 -419.828 -361.183 -58.8976 PRESSAVG: 56500 -34.6687 29.0006 -35.0953 29.0006 -67.5689 5.74123 -35.0953 5.74123 -6.11186 GPRESSAVG: 56500 -33.3354 26.4105 -35.1713 30.4697 -68.7765 6.39324 -34.5394 5.54074 -6.04232 TIMING: 56500 CPU: 542.889, 0.0095268/step Wall: 542.889, 0.00952679/step, 0.115115 hours remaining, 3876.617188 MB of memory in use. ENERGY: 56500 1914.3983 10478.9340 6968.0413 102.7190 -81523.6918 659.0267 0.0000 0.0000 24421.7431 -36978.8295 310.3547 -61400.5726 -36731.8527 309.3902 23.7480 27.6238 351002.2033 -36.1165 -36.0514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 354.45 74.2466 205.294 74.2466 -27.7879 -9.68615 205.294 -9.68615 166.647 GPRESSURE: 57000 316.779 3.235 223.878 112.721 130.968 70.0941 255.287 91.6547 107.752 PRESSAVG: 57000 -51.3505 32.1047 -8.59611 32.1047 14.26 -5.05627 -8.59611 -5.05627 -0.849275 GPRESSAVG: 57000 -50.7225 31.3001 -8.86454 32.6314 15.8792 -4.34272 -9.74112 -5.55755 1.40294 TIMING: 57000 CPU: 547.719, 0.00965974/step Wall: 547.719, 0.00965975/step, 0.11538 hours remaining, 3876.617188 MB of memory in use. ENERGY: 57000 1935.3793 10355.5847 6913.2984 80.2574 -81406.3183 660.4339 0.0000 0.0000 24232.2806 -37229.0840 307.9470 -61461.3646 -37181.6330 309.8158 164.4363 185.1662 350058.3629 -12.6466 -11.1468 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 6.09207 -220.404 -15.6307 -220.404 -352.703 -160.625 -15.6307 -160.625 494.028 GPRESSURE: 57500 -175.223 -212.498 -76.9647 -365.447 -300.39 -109.018 -53.2265 -208.419 578.398 PRESSAVG: 57500 -9.23291 44.08 66.1105 44.08 110.705 -66.3831 66.1105 -66.3831 13.5702 GPRESSAVG: 57500 -8.34582 42.8132 66.7085 44.4755 110.258 -66.1003 65.398 -69.8796 12.6581 TIMING: 57500 CPU: 552.494, 0.0095497/step Wall: 552.494, 0.0095497/step, 0.112739 hours remaining, 3876.617188 MB of memory in use. ENERGY: 57500 1904.6199 10595.4778 6921.1079 90.6858 -81493.3934 655.0487 0.0000 0.0000 24263.5972 -37062.8562 308.3450 -61326.4534 -36894.4989 309.4633 49.1389 34.2616 350458.0200 38.3473 38.1899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 556.312 LDB: ============== END OF LOAD BALANCING =============== 556.312 LDB: =============== DONE WITH MIGRATION ================ 556.314 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 556.703 LDB: Largest compute 1840 load 0.055166 is 16.6% of average load 0.331480 LDB: Average compute 0.011335 is 3.4% of average load 0.331480 LDB: TIME 556.706 LOAD: AVG 0.33148 MAX 0.365327 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 556.708 LOAD: AVG 0.33148 MAX 0.365327 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 556.712 LOAD: AVG 0.33148 MAX 0.349604 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 556.715 LDB: =============== DONE WITH MIGRATION ================ 556.718 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 -108.658 -108.858 -391.495 -108.858 233.463 186.515 -391.495 186.515 -880.491 GPRESSURE: 58000 -23.0686 10.7805 -440.324 -189.509 40.2446 123.24 -388.827 302.644 -667.142 PRESSAVG: 58000 83.9483 5.84199 23.1339 5.84199 49.6132 -5.89753 23.1339 -5.89753 -4.14507 GPRESSAVG: 58000 84.4946 6.63935 25.7003 3.87513 50.7275 -6.59415 24.4173 -3.70982 -4.54829 TIMING: 58000 CPU: 557.601, 0.0102136/step Wall: 557.601, 0.0102136/step, 0.119158 hours remaining, 3876.617188 MB of memory in use. ENERGY: 58000 1951.3645 10545.0976 6912.2040 98.4731 -81604.7226 571.3928 0.0000 0.0000 24288.5406 -37237.6499 308.6619 -61526.1905 -37159.3174 310.3515 -251.8954 -216.6552 350611.3210 43.1388 43.5579 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 -625.164 404.702 102.228 404.702 145.013 -23.2743 102.228 -23.2743 190.237 GPRESSURE: 58500 -476.051 305.181 135.199 242.742 184.287 -116.503 164.864 232.793 29.6264 PRESSAVG: 58500 32.6867 7.03583 24.8825 7.03583 83.0661 -5.26333 24.8825 -5.26333 3.33689 GPRESSAVG: 58500 29.8226 6.41388 25.4928 8.91 82.1326 -5.33102 23.4717 -5.83322 2.58421 TIMING: 58500 CPU: 562.341, 0.00948074/step Wall: 562.341, 0.00948074/step, 0.109292 hours remaining, 3876.617188 MB of memory in use. ENERGY: 58500 1918.6642 10549.6443 6905.4234 99.2082 -81502.3067 562.8967 0.0000 0.0000 24523.1708 -36943.2991 311.6436 -61466.4699 -36705.3021 309.3019 -96.6379 -87.3792 349423.3947 39.6965 38.1798 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 456.471 -221.528 147.593 -221.528 -50.8966 124.154 147.593 124.154 155.883 GPRESSURE: 59000 409.657 -224.239 100.612 -164.712 -105.798 59.8571 118.103 39.6262 334.629 PRESSAVG: 59000 65.5163 60.1644 19.8265 60.1644 20.2981 -28.191 19.8265 -28.191 3.4802 GPRESSAVG: 59000 66.4583 61.8477 19.0645 59.4741 19.0318 -26.6291 16.0874 -28.5951 4.05754 TIMING: 59000 CPU: 567.145, 0.00960713/step Wall: 567.145, 0.00960713/step, 0.109415 hours remaining, 3876.617188 MB of memory in use. ENERGY: 59000 1949.4966 10380.8851 6922.8480 88.3049 -81229.8960 579.7398 0.0000 0.0000 24311.7428 -36996.8788 308.9568 -61308.6216 -36845.3737 310.3071 187.1524 212.8293 350131.3980 29.7649 29.8492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 571.831 LDB: ============== END OF LOAD BALANCING =============== 571.831 LDB: =============== DONE WITH MIGRATION ================ 571.832 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 572.208 LDB: Largest compute 3350 load 0.055094 is 16.7% of average load 0.330063 LDB: Average compute 0.011331 is 3.4% of average load 0.330063 LDB: TIME 572.212 LOAD: AVG 0.330063 MAX 0.358886 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 572.214 LOAD: AVG 0.330063 MAX 0.358886 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 572.217 LOAD: AVG 0.330063 MAX 0.348193 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 572.22 LDB: =============== DONE WITH MIGRATION ================ 572.222 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 -853.351 110.134 106.422 110.134 -290.69 9.37642 106.422 9.37642 -374.648 GPRESSURE: 59500 -679.723 71.3762 105.38 -1.57244 -354.845 49.4277 174.109 99.4148 -360.397 PRESSAVG: 59500 -14.4365 -0.78587 44.1528 -0.78587 26.5344 -34.0584 44.1528 -34.0584 -2.24764 GPRESSAVG: 59500 -16.3426 -1.92863 44.8155 -0.714635 25.2636 -33.7633 45.6091 -32.4473 -1.00127 TIMING: 59500 CPU: 571.875, 0.00946027/step Wall: 571.875, 0.00946027/step, 0.106428 hours remaining, 3876.617188 MB of memory in use. ENERGY: 59500 1894.4358 10397.4768 6929.8313 81.5418 -81352.1720 563.1867 0.0000 0.0000 24379.6971 -37106.0026 309.8204 -61485.6997 -37014.4205 310.7068 -506.2296 -464.9883 351111.5442 3.2834 2.6399 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 -488.99 -479.285 -197.627 -479.285 -306.351 56.8933 -197.627 56.8933 -354.689 GPRESSURE: 60000 -441.945 -439.356 -248.416 -266.751 -198.555 -70.4366 -203.295 161.831 -374.191 PRESSAVG: 60000 -20.1485 16.4984 35.3582 16.4984 20.3817 74.6573 35.3582 74.6573 5.09175 GPRESSAVG: 60000 -20.4082 15.1781 33.7722 17.4157 20.5162 76.1543 36.5365 72.3283 7.84723 TIMING: 60000 CPU: 576.627, 0.00950516/step Wall: 576.627, 0.00950516/step, 0.105613 hours remaining, 3876.617188 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 1854.1315 10513.5307 6927.4932 93.1750 -81326.7736 536.2133 0.0000 0.0000 24479.5812 -36922.6486 311.0897 -61402.2298 -36741.4933 309.8106 -383.3436 -338.2305 351227.5626 1.7750 2.6517 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 -210.255 -29.8904 -46.9197 -29.8904 9.4309 263.536 -46.9197 263.536 210.248 GPRESSURE: 60500 -51.2717 86.4409 119.219 -269.756 62.5522 178.003 -28.1559 205.011 149.573 PRESSAVG: 60500 -55.8579 -30.1914 -0.749599 -30.1914 71.3383 -6.02422 -0.749599 -6.02422 -11.0213 GPRESSAVG: 60500 -56.6963 -31.5087 -1.05234 -29.9298 71.5355 -6.05945 -0.111702 -7.18357 -11.1941 TIMING: 60500 CPU: 581.35, 0.00944486/step Wall: 581.35, 0.00944486/step, 0.103631 hours remaining, 3876.617188 MB of memory in use. ENERGY: 60500 1906.8067 10506.6686 6906.2638 101.5303 -81621.6927 748.3024 0.0000 0.0000 24225.5033 -37226.6175 307.8608 -61452.1208 -37193.2206 310.4341 3.1413 53.6178 351041.6916 1.4864 1.2151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 586.985 LDB: ============== END OF LOAD BALANCING =============== 586.985 LDB: =============== DONE WITH MIGRATION ================ 586.986 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 587.364 LDB: Largest compute 1840 load 0.057344 is 17.3% of average load 0.331420 LDB: Average compute 0.011323 is 3.4% of average load 0.331420 LDB: TIME 587.367 LOAD: AVG 0.33142 MAX 0.361893 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 587.37 LOAD: AVG 0.33142 MAX 0.361893 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 587.373 LOAD: AVG 0.33142 MAX 0.349462 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 587.376 LDB: =============== DONE WITH MIGRATION ================ 587.378 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 52.0006 86.8248 -198.17 86.8248 -135.902 -33.3732 -198.17 -33.3732 -320.139 GPRESSURE: 61000 -26.3339 119.835 -218.562 -112.878 -52.6198 -15.4545 -61.5016 -135.198 -386.91 PRESSAVG: 61000 -8.68712 9.00926 -1.1385 9.00926 72.874 28.0367 -1.1385 28.0367 -11.2764 GPRESSAVG: 61000 -10.6824 9.24523 -3.33891 6.77552 73.5755 28.2378 -0.685248 28.7642 -10.7185 TIMING: 61000 CPU: 586.085, 0.00947118/step Wall: 586.085, 0.00947118/step, 0.102604 hours remaining, 3876.617188 MB of memory in use. ENERGY: 61000 1947.8003 10424.3559 6950.9570 85.3368 -81454.9310 631.7554 0.0000 0.0000 24286.2912 -37128.4344 308.6333 -61414.7256 -37035.9903 309.4042 -134.6803 -155.2878 350619.4428 17.6368 17.3915 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 -176.331 32.0614 -18.9627 32.0614 7.24318 48.0423 -18.9627 48.0423 361.087 GPRESSURE: 61500 -273.269 12.7672 126.614 115.979 195.445 59.158 -188.809 203.63 351.65 PRESSAVG: 61500 -97.3589 -36.3348 -33.1645 -36.3348 69.4868 25.5229 -33.1645 25.5229 -0.756212 GPRESSAVG: 61500 -100.308 -35.1091 -31.3272 -37.4565 69.233 26.6933 -32.9504 24.7458 -1.33872 TIMING: 61500 CPU: 590.821, 0.00947219/step Wall: 590.821, 0.00947219/step, 0.1013 hours remaining, 3876.617188 MB of memory in use. ENERGY: 61500 1913.8678 10435.4504 6968.6737 95.0364 -81384.7128 508.2500 0.0000 0.0000 24160.7116 -37302.7229 307.0375 -61463.4345 -37241.2326 309.5390 63.9996 91.2758 352038.6692 -9.5428 -10.8047 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 206.581 252.134 -125.631 252.134 -159.083 -16.495 -125.631 -16.495 237.203 GPRESSURE: 62000 240.542 98.4576 -117.561 190.945 -180.17 70.4078 -106.749 143.598 322.778 PRESSAVG: 62000 -80.6884 -35.1721 -26.7283 -35.1721 -5.31121 35.0824 -26.7283 35.0824 -8.79002 GPRESSAVG: 62000 -81.6441 -36.3373 -27.9219 -36.4072 -5.84398 36.6745 -24.9665 33.4953 -9.57162 TIMING: 62000 CPU: 595.568, 0.00949279/step Wall: 595.568, 0.00949279/step, 0.100202 hours remaining, 3876.617188 MB of memory in use. ENERGY: 62000 1834.0691 10423.8567 6975.4729 83.3729 -81545.4473 855.8212 0.0000 0.0000 24447.5430 -36925.3114 310.6826 -61372.8544 -36672.7784 309.3073 94.9004 127.7167 350849.3885 -31.5965 -32.3532 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 133.86 22.2383 -125.258 22.2383 -410.143 590.315 -125.258 590.315 -268.826 GPRESSURE: 62500 18.4884 -30.9829 -165.934 53.2921 -292.441 587.899 -195.187 528.31 -160.624 PRESSAVG: 62500 -21.8541 22.3192 -3.17547 22.3192 56.797 68.9664 -3.17547 68.9664 -3.66586 GPRESSAVG: 62500 -22.7562 23.5617 -2.71055 22.898 60.282 69.7544 -2.10709 67.6951 -3.39167 TIMING: 62500 CPU: 600.315, 0.00949548/step Wall: 600.315, 0.00949548/step, 0.0989113 hours remaining, 3876.617188 MB of memory in use. ENERGY: 62500 2015.7596 10344.1527 6883.4699 96.7151 -81729.9888 838.2067 0.0000 0.0000 24448.5493 -37103.1354 310.6953 -61551.6848 -36893.8389 309.4026 -181.7028 -144.8591 351122.3505 10.4257 11.3780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 602.188 LDB: ============== END OF LOAD BALANCING =============== 602.188 LDB: =============== DONE WITH MIGRATION ================ 602.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 602.569 LDB: Largest compute 1840 load 0.055925 is 17.0% of average load 0.329933 LDB: Average compute 0.011336 is 3.4% of average load 0.329933 LDB: TIME 602.572 LOAD: AVG 0.329933 MAX 0.36415 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 602.574 LOAD: AVG 0.329933 MAX 0.36415 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 602.579 LOAD: AVG 0.329933 MAX 0.347728 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 602.582 LDB: =============== DONE WITH MIGRATION ================ 602.584 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 245.98 74.7737 -369.924 74.7737 654.432 -376.395 -369.924 -376.395 593.334 GPRESSURE: 63000 322.839 77.1869 -351.348 -16.4152 629.979 -508.603 -317.514 -325.336 593.028 PRESSAVG: 63000 -12.8308 5.25282 -35.0075 5.25282 164.632 49.9148 -35.0075 49.9148 -14.6303 GPRESSAVG: 63000 -13.9621 3.96225 -33.9441 4.91639 162.906 47.6222 -32.7729 50.6949 -14.1235 TIMING: 63000 CPU: 605.091, 0.00955124/step Wall: 605.091, 0.00955124/step, 0.0981655 hours remaining, 3876.617188 MB of memory in use. ENERGY: 63000 1934.8698 10387.7677 6922.3444 92.4505 -81744.6924 890.5149 0.0000 0.0000 24287.6151 -37229.1301 308.6502 -61516.7452 -37048.8979 310.0707 497.9154 515.2819 349583.4981 45.7236 44.9400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 -706.895 770.375 16.6156 770.375 421.694 13.8736 16.6156 13.8736 -121.539 GPRESSURE: 63500 -488.487 589.816 -130.508 473.991 352.525 194.463 116.833 159.681 -152.844 PRESSAVG: 63500 0.453042 24.375 -13.0883 24.375 114.589 -17.404 -13.0883 -17.404 -10.5149 GPRESSAVG: 63500 -0.457514 24.8274 -13.3798 25.0401 112.673 -18.2943 -13.7649 -16.2454 -9.24043 TIMING: 63500 CPU: 609.873, 0.0095643/step Wall: 609.873, 0.0095643/step, 0.0969714 hours remaining, 3876.617188 MB of memory in use. ENERGY: 63500 1902.7956 10497.2071 6870.0527 76.5712 -81398.2717 582.0596 0.0000 0.0000 24312.0338 -37157.5517 308.9605 -61469.5855 -36979.8184 309.3087 -135.5798 -96.2686 349668.3498 34.8424 34.3249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE AT STEP 63500 WRITING COORDINATES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART VELOCITIES 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 363.111 57.4741 356.687 57.4741 208.699 -7.60571 356.687 -7.60571 -183.136 GPRESSURE: 64000 302.836 -46.3278 243.389 16.0736 245.947 24.4445 444.702 -89.8365 -116.363 PRESSAVG: 64000 -40.6649 32.9951 -10.2256 32.9951 45.3909 -10.9406 -10.2256 -10.9406 7.25318 GPRESSAVG: 64000 -40.4854 32.1964 -9.87426 32.2802 45.6926 -10.9218 -12.1524 -13.186 5.64128 TIMING: 64000 CPU: 614.989, 0.0102313/step Wall: 614.989, 0.0102313/step, 0.102313 hours remaining, 3876.617188 MB of memory in use. ENERGY: 64000 1885.5074 10496.6487 6972.8721 98.6761 -81342.0779 600.8758 0.0000 0.0000 24290.5178 -36996.9801 308.6871 -61287.4979 -36875.7420 310.1322 129.5581 144.1398 351418.9450 3.9931 3.6162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 617.807 LDB: ============== END OF LOAD BALANCING =============== 617.807 LDB: =============== DONE WITH MIGRATION ================ 617.808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 618.189 LDB: Largest compute 1840 load 0.052322 is 15.8% of average load 0.330154 LDB: Average compute 0.011341 is 3.4% of average load 0.330154 LDB: TIME 618.191 LOAD: AVG 0.330154 MAX 0.365983 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 618.194 LOAD: AVG 0.330154 MAX 0.365983 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 618.199 LOAD: AVG 0.330154 MAX 0.34827 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 618.202 LDB: =============== DONE WITH MIGRATION ================ 618.204 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 336.364 178.595 -138.99 178.595 -32.1248 488.484 -138.99 488.484 -83.0056 GPRESSURE: 64500 388.989 172.342 -123.297 356.709 152.623 428.412 21.7503 376.335 -154.687 PRESSAVG: 64500 -89.8456 -26.3683 26.2048 -26.3683 81.705 -20.9147 26.2048 -20.9147 -10.7118 GPRESSAVG: 64500 -89.545 -26.3433 26.1932 -26.192 81.7203 -20.498 25.0551 -19.9619 -11.1181 TIMING: 64500 CPU: 619.737, 0.0094965/step Wall: 619.737, 0.0094965/step, 0.093646 hours remaining, 3876.617188 MB of memory in use. ENERGY: 64500 1918.6185 10536.0751 6911.0350 82.8627 -81277.1693 677.8631 0.0000 0.0000 24516.2538 -36634.4612 311.5557 -61150.7150 -36329.1581 310.2754 73.7444 128.9750 350669.8257 -6.2841 -6.3142 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 -170.886 65.947 19.0402 65.947 56.2294 -39.6206 19.0402 -39.6206 -197.374 GPRESSURE: 65000 -106.814 142.643 -58.4131 20.2764 51.2563 5.13234 154.768 -72.4129 -174.488 PRESSAVG: 65000 -11.6034 0.592532 -33.0695 0.592532 108.631 9.23826 -33.0695 9.23826 12.8156 GPRESSAVG: 65000 -12.9054 -0.747877 -33.8289 1.56396 108.972 11.2241 -32.8403 7.59356 11.309 TIMING: 65000 CPU: 624.526, 0.00957682/step Wall: 624.526, 0.00957682/step, 0.0931079 hours remaining, 3876.617188 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 1875.5268 10375.4083 6971.9565 73.6805 -81598.7626 748.7914 0.0000 0.0000 24340.6395 -37212.7596 309.3240 -61553.3991 -37201.3730 310.7739 -104.0103 -76.6818 351477.8820 36.6144 35.7917 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 59.9423 -167.476 -48.9147 -167.476 400.034 181.095 -48.9147 181.095 7.18376 GPRESSURE: 65500 -10.3605 -62.3246 -51.1833 -210.733 464.58 291.211 -79.9349 84.9147 105.558 PRESSAVG: 65500 0.231253 11.5782 8.47761 11.5782 116.537 -12.2621 8.47761 -12.2621 -13.2782 GPRESSAVG: 65500 0.616339 12.5649 8.707 12.8314 115.887 -12.1746 8.60929 -10.5712 -11.8445 TIMING: 65500 CPU: 629.313, 0.00957412/step Wall: 629.313, 0.00957412/step, 0.0917519 hours remaining, 3876.617188 MB of memory in use. ENERGY: 65500 1831.7737 10396.5169 6946.7964 87.7362 -81484.6243 760.3803 0.0000 0.0000 24375.4349 -37085.9859 309.7662 -61461.4208 -36927.6035 308.9022 155.7200 186.5926 351697.0872 34.4967 34.8864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 633.098 LDB: ============== END OF LOAD BALANCING =============== 633.098 LDB: =============== DONE WITH MIGRATION ================ 633.099 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 633.481 LDB: Largest compute 3350 load 0.054981 is 16.7% of average load 0.329878 LDB: Average compute 0.011303 is 3.4% of average load 0.329878 LDB: TIME 633.484 LOAD: AVG 0.329878 MAX 0.364419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 633.486 LOAD: AVG 0.329878 MAX 0.364419 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 633.492 LOAD: AVG 0.329878 MAX 0.347957 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 633.495 LDB: =============== DONE WITH MIGRATION ================ 633.498 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 -673.423 136.232 131.002 136.232 -507.346 141.949 131.002 141.949 -376.77 GPRESSURE: 66000 -582.51 -77.8848 11.5309 235.94 -565.879 80.8097 -21.4321 150.054 -367.115 PRESSAVG: 66000 10.7004 12.5089 -49.1146 12.5089 39.9337 -25.5248 -49.1146 -25.5248 -1.93266 GPRESSAVG: 66000 11.1885 10.8695 -49.1669 12.6868 41.505 -24.5043 -49.4625 -24.9601 -4.00816 TIMING: 66000 CPU: 634.09, 0.00955376/step Wall: 634.09, 0.00955376/step, 0.09023 hours remaining, 3876.617188 MB of memory in use. ENERGY: 66000 1837.5327 10401.6230 6961.3536 92.0570 -81325.7513 569.5713 0.0000 0.0000 24362.5071 -37101.1067 309.6019 -61463.6138 -36927.9543 309.3090 -519.1795 -505.1679 351731.3247 16.2338 16.2284 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 143.71 74.9827 -105.263 74.9827 13.4555 -46.7049 -105.263 -46.7049 -452.434 GPRESSURE: 66500 48.5461 64.065 -132.688 172.981 163.394 -93.3704 -19.1937 6.52742 -368.662 PRESSAVG: 66500 -12.6469 20.2846 -23.8047 20.2846 -5.6494 -60.3792 -23.8047 -60.3792 2.68896 GPRESSAVG: 66500 -12.4519 21.164 -23.5329 20.9044 -3.35195 -61.1458 -24.051 -59.6864 -0.372573 TIMING: 66500 CPU: 638.859, 0.00953833/step Wall: 638.859, 0.00953832/step, 0.0887594 hours remaining, 3876.617188 MB of memory in use. ENERGY: 66500 1930.5105 10303.2188 6945.0422 87.6942 -81158.9126 337.2836 0.0000 0.0000 24394.9131 -37160.2501 310.0137 -61555.1633 -36940.2380 308.8454 -98.4227 -52.2407 350001.1802 -5.2024 -5.3921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 367.473 368.627 163.798 368.627 -525.177 160.756 163.798 160.756 -343.181 GPRESSURE: 67000 361.652 439.141 260.578 142.943 -505.804 109.901 3.3848 106.973 -233.766 PRESSAVG: 67000 -90.2953 -31.5951 -46.7423 -31.5951 -50.6233 1.83427 -46.7423 1.83427 1.39964 GPRESSAVG: 67000 -90.726 -32.031 -45.1984 -31.4315 -52.8945 1.81379 -47.9679 -0.155519 0.525058 TIMING: 67000 CPU: 643.605, 0.00949212/step Wall: 643.605, 0.00949212/step, 0.0870111 hours remaining, 3876.617188 MB of memory in use. ENERGY: 67000 1904.1219 10448.3079 6935.9831 104.5655 -81610.3654 648.2566 0.0000 0.0000 24436.9502 -37132.1802 310.5479 -61569.1304 -36889.2437 308.6403 -166.9615 -125.9728 349785.3954 -46.5063 -47.6985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 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 LDB: ============= START OF LOAD BALANCING ============== 648.399 LDB: ============== END OF LOAD BALANCING =============== 648.399 LDB: =============== DONE WITH MIGRATION ================ 648.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 648.783 LDB: Largest compute 1994 load 0.056240 is 17.0% of average load 0.330446 LDB: Average compute 0.011338 is 3.4% of average load 0.330446 LDB: TIME 648.786 LOAD: AVG 0.330446 MAX 0.362536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 648.788 LOAD: AVG 0.330446 MAX 0.362536 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3876.62 MB LDB: TIME 648.793 LOAD: AVG 0.330446 MAX 0.347924 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 648.795 LDB: =============== DONE WITH MIGRATION ================ 648.798 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 485.721 47.6433 64.8969 47.6433 -489.553 82.754 64.8969 82.754 -379.408 GPRESSURE: 67500 356.197 102.53 78.8247 -3.17409 -399.557 153.794 126.57 -91.631 -359.208 PRESSAVG: 67500 7.20116 13.4109 15.6164 13.4109 8.90928 32.9595 15.6164 32.9595 12.8613 GPRESSAVG: 67500 6.74884 14.5536 13.4681 12.3514 9.54458 32.1548 17.0585 34.3179 11.236 TIMING: 67500 CPU: 648.448, 0.00968736/step Wall: 648.448, 0.00968736/step, 0.0874553 hours remaining, 3876.617188 MB of memory in use. ENERGY: 67500 1943.1580 10461.8250 6885.3525 102.8422 -81413.7571 588.0084 0.0000 0.0000 24314.5965 -37117.9745 308.9931 -61432.5710 -37019.5589 310.2606 -127.7465 -134.1893 350407.9507 9.6573 9.1765 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 -103.741 129.727 -92.3872 129.727 -133.472 37.5299 -92.3872 37.5299 95.2415 GPRESSURE: 68000 -136.504 182.133 -206.081 10.0113 1.1404 20.8127 -195.541 72.6708 65.9242 PRESSAVG: 68000 -9.52509 28.8284 18.2679 28.8284 -59.0245 -37.4413 18.2679 -37.4413 -5.53174 GPRESSAVG: 68000 -9.94165 29.2619 17.6162 28.8284 -59.7012 -38.8546 18.2491 -38.5657 -6.34007 TIMING: 68000 CPU: 653.257, 0.00961656/step Wall: 653.257, 0.00961656/step, 0.0854805 hours remaining, 3876.617188 MB of memory in use. ENERGY: 68000 1931.4229 10515.7080 6878.5106 99.1852 -81167.4413 543.7779 0.0000 0.0000 24414.5466 -36784.2901 310.2632 -61198.8367 -36602.9230 310.0712 -47.3239 -23.1464 350715.8920 -24.6938 -25.3276 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 310.441 -214.81 -149.891 -214.81 723.994 37.3233 -149.891 37.3233 285.262 GPRESSURE: 68500 391.624 -239.09 -125.328 -22.4028 597.428 70.0979 -188.873 -113.097 366.915 PRESSAVG: 68500 55.1304 -2.33712 63.3023 -2.33712 112.696 -1.36112 63.3023 -1.36112 1.98372 GPRESSAVG: 68500 55.6531 -4.02736 63.1029 -0.164108 112.485 -0.944605 64.1337 0.64163 1.77883 TIMING: 68500 CPU: 657.977, 0.00944053/step Wall: 657.977, 0.00944053/step, 0.0826046 hours remaining, 3876.617188 MB of memory in use. ENERGY: 68500 1879.2637 10499.0022 6953.1521 95.1022 -81199.7171 560.0851 0.0000 0.0000 24547.8308 -36665.2811 311.9570 -61213.1119 -36508.1817 311.9572 439.8990 451.9891 350158.0929 56.6033 56.6389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 663.613 LDB: ============== END OF LOAD BALANCING =============== 663.614 LDB: =============== DONE WITH MIGRATION ================ 663.615 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 663.994 LDB: Largest compute 1994 load 0.055756 is 16.8% of average load 0.331614 LDB: Average compute 0.011360 is 3.4% of average load 0.331614 LDB: TIME 663.996 LOAD: AVG 0.331614 MAX 0.365279 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 663.999 LOAD: AVG 0.331614 MAX 0.365279 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 664.003 LOAD: AVG 0.331614 MAX 0.349652 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 664.006 LDB: =============== DONE WITH MIGRATION ================ 664.008 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 242.347 174.411 -255.746 174.411 533 114.791 -255.746 114.791 390.687 GPRESSURE: 69000 165.536 210.57 -195.013 78.6361 639.099 207.217 -145.345 -229.622 396.111 PRESSAVG: 69000 68.5887 -23.1087 0.744685 -23.1087 95.2907 -32.5066 0.744685 -32.5066 -4.44928 GPRESSAVG: 69000 68.0016 -24.9499 0.501371 -24.1918 94.886 -31.5709 0.963645 -33.9515 -3.47369 TIMING: 69000 CPU: 662.768, 0.00958134/step Wall: 662.768, 0.00958134/step, 0.082506 hours remaining, 3876.617188 MB of memory in use. ENERGY: 69000 1870.1494 10455.0054 6898.0128 102.6626 -81373.4225 744.5080 0.0000 0.0000 24338.1339 -36964.9503 309.2922 -61303.0842 -36844.8521 311.1921 388.6779 400.2485 349978.5882 53.1434 53.1380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 356.637 -85.3752 -180.755 -85.3752 -138.174 -120.2 -180.755 -120.2 492.162 GPRESSURE: 69500 501.928 79.5548 -117.318 -148.132 -73.144 -261.018 -57.548 -196.414 456.992 PRESSAVG: 69500 53.469 -37.3024 -17.0928 -37.3024 49.8422 19.8579 -17.0928 19.8579 -1.9154 GPRESSAVG: 69500 51.673 -36.0167 -15.8518 -37.0156 48.5849 19.0543 -15.0376 20.0722 -1.2239 TIMING: 69500 CPU: 667.481, 0.00942671/step Wall: 667.481, 0.00942671/step, 0.0798652 hours remaining, 3876.617188 MB of memory in use. ENERGY: 69500 1840.4700 10480.2472 6925.7636 81.3131 -81135.6403 592.3234 0.0000 0.0000 24429.6787 -36785.8443 310.4555 -61215.5230 -36609.0969 310.5060 236.8748 295.2587 350992.7201 33.7986 33.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 -31.6108 304.999 296.362 304.999 35.6683 -136.579 296.362 -136.579 -462.645 GPRESSURE: 70000 -42.3533 313.603 273.002 197.418 147.807 -241.427 161.002 17.6841 -523.08 PRESSAVG: 70000 27.8258 -28.758 16.5221 -28.758 1.96199 -2.45358 16.5221 -2.45358 6.13602 GPRESSAVG: 70000 26.6922 -26.9147 16.6977 -28.7221 0.892034 -2.76231 15.9013 -3.69361 4.65336 TIMING: 70000 CPU: 672.205, 0.0094486/step Wall: 672.205, 0.0094486/step, 0.0787383 hours remaining, 3876.617188 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 1906.5103 10512.4861 6918.9637 98.3874 -81047.0854 439.5923 0.0000 0.0000 24279.0611 -36892.0844 308.5415 -61171.1456 -36759.0805 311.4271 -152.8624 -139.2088 350390.8091 11.9746 10.7459 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 -482.369 22.1279 -81.2213 22.1279 222.968 -30.9765 -81.2213 -30.9765 -10.4396 GPRESSURE: 70500 -373.914 90.2236 0.00768797 -129.168 196.672 -29.0796 -8.24762 -121.805 -92.9251 PRESSAVG: 70500 89.4232 -53.6516 20.6579 -53.6516 113.931 -13.9156 20.6579 -13.9156 13.2314 GPRESSAVG: 70500 89.489 -53.0236 21.7141 -51.3547 113.302 -15.418 22.9273 -13.6779 11.1666 TIMING: 70500 CPU: 676.943, 0.00947483/step Wall: 676.943, 0.00947483/step, 0.077641 hours remaining, 3876.617188 MB of memory in use. ENERGY: 70500 1929.2172 10255.3097 6910.1628 96.2131 -81141.2128 472.9148 0.0000 0.0000 24317.1676 -37160.2278 309.0257 -61477.3954 -37019.5679 310.0940 -89.9469 -90.0558 350397.1045 72.1952 71.3191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 678.815 LDB: ============== END OF LOAD BALANCING =============== 678.815 LDB: =============== DONE WITH MIGRATION ================ 678.816 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 679.196 LDB: Largest compute 1840 load 0.053256 is 16.1% of average load 0.331647 LDB: Average compute 0.011369 is 3.4% of average load 0.331647 LDB: TIME 679.199 LOAD: AVG 0.331647 MAX 0.357312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 679.201 LOAD: AVG 0.331647 MAX 0.357312 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 679.206 LOAD: AVG 0.331647 MAX 0.349739 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 679.208 LDB: =============== DONE WITH MIGRATION ================ 679.211 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 -905.917 154.38 107.485 154.38 139.89 -89.6987 107.485 -89.6987 -609.372 GPRESSURE: 71000 -781.987 361.524 49.578 155.59 250.879 -48.7839 7.78818 -64.498 -710.893 PRESSAVG: 71000 -35.7589 -12.6874 -48.7285 -12.6874 113.757 17.6322 -48.7285 17.6322 14.282 GPRESSAVG: 71000 -34.6459 -11.5015 -49.0542 -13.3068 112.913 17.9158 -46.6223 17.1079 12.9843 TIMING: 71000 CPU: 681.699, 0.00951194/step Wall: 681.699, 0.00951194/step, 0.076624 hours remaining, 3876.617188 MB of memory in use. ENERGY: 71000 1927.6851 10480.7679 6908.3273 86.5901 -81463.4040 510.1851 0.0000 0.0000 24419.0541 -37130.7943 310.3205 -61549.8484 -36863.0054 308.2410 -458.4662 -414.0003 349540.6378 30.7600 30.4173 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 42.4936 -63.2122 -90.4021 -63.2122 462.573 117.221 -90.4021 117.221 178.391 GPRESSURE: 71500 -3.75328 -229.463 -76.4686 -77.5791 529.396 112.478 -214.627 97.0205 252.418 PRESSAVG: 71500 -3.14725 30.249 53.963 30.249 70.5426 56.0034 53.963 56.0034 -0.585447 GPRESSAVG: 71500 -1.72892 30.5255 56.0682 27.816 70.8567 56.2692 53.9858 56.6416 -0.991368 TIMING: 71500 CPU: 686.493, 0.0095882/step Wall: 686.493, 0.0095882/step, 0.0759066 hours remaining, 3876.617188 MB of memory in use. ENERGY: 71500 1936.8166 10485.4998 6924.3308 91.5759 -81683.0635 731.1968 0.0000 0.0000 24423.3996 -37090.2440 310.3757 -61513.6436 -36942.5522 309.8051 227.8191 259.3536 349800.9050 22.2700 22.7121 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 231.206 104.903 113.685 104.903 399.158 418.502 113.685 418.502 185.016 GPRESSURE: 72000 265.883 -30.8638 103.194 78.7273 285.824 334.791 47.9578 427.019 291.486 PRESSAVG: 72000 23.4122 -7.59179 -10.3214 -7.59179 -13.5169 17.6477 -10.3214 17.6477 9.95292 GPRESSAVG: 72000 25.2256 -7.8341 -10.4988 -8.2829 -13.3192 18.0207 -9.39979 17.2222 9.90711 TIMING: 72000 CPU: 691.253, 0.00952051/step Wall: 691.253, 0.00952051/step, 0.0740484 hours remaining, 3876.617188 MB of memory in use. ENERGY: 72000 1882.2169 10436.1280 6968.3936 99.8310 -81946.0072 902.9247 0.0000 0.0000 24451.3647 -37205.1482 310.7311 -61656.5129 -37036.2173 310.2244 271.7933 281.0644 350565.2246 6.6161 7.2712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 694.075 LDB: ============== END OF LOAD BALANCING =============== 694.076 LDB: =============== DONE WITH MIGRATION ================ 694.077 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 694.462 LDB: Largest compute 3335 load 0.047792 is 14.4% of average load 0.331345 LDB: Average compute 0.011340 is 3.4% of average load 0.331345 LDB: TIME 694.464 LOAD: AVG 0.331345 MAX 0.364729 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 694.467 LOAD: AVG 0.331345 MAX 0.364729 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 694.471 LOAD: AVG 0.331345 MAX 0.349531 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 694.474 LDB: =============== DONE WITH MIGRATION ================ 694.475 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 -0.862226 -87.4813 37.4219 -87.4813 332.734 36.5806 37.4219 36.5806 739.002 GPRESSURE: 72500 188.07 -133.702 -47.5618 -45.5413 288.181 -90.7861 -52.6016 66.3362 704.507 PRESSAVG: 72500 -16.0942 -43.6837 -12.7918 -43.6837 9.4706 32.9598 -12.7918 32.9598 -13.3546 GPRESSAVG: 72500 -15.72 -43.2359 -13.3502 -45.4243 9.49664 33.7765 -13.0533 31.3671 -13.1992 TIMING: 72500 CPU: 696.056, 0.0096056/step Wall: 696.056, 0.0096056/step, 0.0733761 hours remaining, 3876.617188 MB of memory in use. ENERGY: 72500 1827.4952 10365.8425 6898.5419 94.6187 -81512.5963 604.2293 0.0000 0.0000 24436.2798 -37285.5889 310.5394 -61721.8688 -37052.1521 309.4198 356.9580 393.5859 349301.2842 -6.6594 -6.4742 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 -207.544 -71.9727 -177.735 -71.9727 141.683 -374.471 -177.735 -374.471 -225.88 GPRESSURE: 73000 -156.722 -43.2879 -98.8022 35.4705 132.484 -447.604 -89.17 -308.004 -174.701 PRESSAVG: 73000 -72.2639 6.20601 -43.3623 6.20601 -84.4006 27.0748 -43.3623 27.0748 -15.0005 GPRESSAVG: 73000 -72.2399 5.82794 -41.6343 5.2486 -84.5963 25.427 -44.6198 27.884 -14.733 TIMING: 73000 CPU: 700.793, 0.00947418/step Wall: 700.793, 0.00947418/step, 0.0710564 hours remaining, 3876.617188 MB of memory in use. ENERGY: 73000 1894.5499 10274.4436 6886.6672 85.5597 -81373.0289 616.9684 0.0000 0.0000 24442.9040 -37171.9361 310.6236 -61614.8401 -36933.6058 309.4896 -97.2469 -66.3130 350443.6816 -57.2217 -57.1897 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 -637.944 -254.02 -88.8198 -254.02 -367.309 287.182 -88.8198 287.182 -742.734 GPRESSURE: 73500 -427.243 -279.509 -119.191 -404.938 -448.682 212.096 -282.944 209.262 -775.911 PRESSAVG: 73500 -89.8782 -38.0932 -29.2344 -38.0932 -78.8973 4.74059 -29.2344 4.74059 4.28198 GPRESSAVG: 73500 -88.626 -37.6359 -27.907 -38.9897 -78.9103 2.46723 -28.6436 2.58458 3.74763 TIMING: 73500 CPU: 705.543, 0.0094995/step Wall: 705.543, 0.0094995/step, 0.0699269 hours remaining, 3876.617188 MB of memory in use. ENERGY: 73500 1922.4816 10403.2921 6927.5533 88.3533 -81251.6923 462.7325 0.0000 0.0000 24237.0943 -37210.1852 308.0081 -61447.2795 -37148.0218 310.2540 -582.6620 -550.6120 350279.1369 -54.8312 -54.5962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 709.29 LDB: ============== END OF LOAD BALANCING =============== 709.29 LDB: =============== DONE WITH MIGRATION ================ 709.291 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 709.671 LDB: Largest compute 3335 load 0.054646 is 16.5% of average load 0.330570 LDB: Average compute 0.011338 is 3.4% of average load 0.330570 LDB: TIME 709.675 LOAD: AVG 0.33057 MAX 0.370884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 709.677 LOAD: AVG 0.33057 MAX 0.370884 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 709.68 LOAD: AVG 0.33057 MAX 0.34848 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 709.683 LDB: =============== DONE WITH MIGRATION ================ 709.686 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 -372.261 339.901 244.723 339.901 211.632 -58.2654 244.723 -58.2654 -239.992 GPRESSURE: 74000 -211.136 116.343 284.61 481.901 25.9275 52.5052 173.805 -100.081 -213.485 PRESSAVG: 74000 -39.3297 -2.42925 -31.3155 -2.42925 16.7016 41.6775 -31.3155 41.6775 -2.16802 GPRESSAVG: 74000 -40.6799 -4.11815 -33.4677 -2.7716 15.6427 42.4572 -32.1703 40.8091 -0.943705 TIMING: 74000 CPU: 710.275, 0.00946484/step Wall: 710.275, 0.00946484/step, 0.0683572 hours remaining, 3876.617188 MB of memory in use. ENERGY: 74000 1956.8801 10397.8029 6837.8383 105.8823 -81372.1348 557.0628 0.0000 0.0000 24381.9416 -37134.7269 309.8489 -61516.6684 -36941.0468 309.5556 -133.5402 -132.8977 351223.4677 -8.2654 -8.6603 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 -329.506 -354.887 91.5817 -354.887 -49.3081 -41.7578 91.5817 -41.7578 -843.679 GPRESSURE: 74500 -391.435 -234.4 174.319 -250.435 -67.2333 187.567 85.2211 -234.155 -791.257 PRESSAVG: 74500 -13.6407 -70.7848 -9.64337 -70.7848 82.7403 11.7187 -9.64337 11.7187 2.056 GPRESSAVG: 74500 -15.225 -70.4264 -10.0352 -70.41 82.7358 12.7504 -9.72771 12.4291 3.23641 TIMING: 74500 CPU: 715.05, 0.00954915/step Wall: 715.05, 0.00954915/step, 0.0676398 hours remaining, 3876.617188 MB of memory in use. ENERGY: 74500 1933.6614 10471.0112 6898.7097 88.5518 -81388.8317 604.2922 0.0000 0.0000 24237.0274 -37155.5781 308.0073 -61392.6055 -37113.7938 310.5986 -407.4980 -416.6417 350562.7864 23.7185 23.5824 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 384.521 8.21883 -89.3904 8.21883 193.472 -233.289 -89.3904 -233.289 -665.839 GPRESSURE: 75000 233.211 -8.11393 -106.689 -116.425 222.421 -363.138 21.6262 -208.398 -465.268 PRESSAVG: 75000 -17.6969 -79.7501 56.2941 -79.7501 48.4506 11.9052 56.2941 11.9052 -2.67252 GPRESSAVG: 75000 -18.5035 -79.0395 56.9587 -82.1754 47.4917 10.0204 56.4701 11.5718 -3.68675 TIMING: 75000 CPU: 719.918, 0.00973572/step Wall: 719.918, 0.00973572/step, 0.0676092 hours remaining, 3876.617188 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 1877.2823 10397.6284 6862.2405 90.8262 -81671.7684 731.5631 0.0000 0.0000 24475.4342 -37236.7937 311.0370 -61712.2279 -37043.4520 309.3372 -29.2818 -3.2121 349623.7476 9.3604 8.4338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 724.636 LDB: ============== END OF LOAD BALANCING =============== 724.636 LDB: =============== DONE WITH MIGRATION ================ 724.638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 725.017 LDB: Largest compute 3350 load 0.055544 is 16.7% of average load 0.331979 LDB: Average compute 0.011352 is 3.4% of average load 0.331979 LDB: TIME 725.02 LOAD: AVG 0.331979 MAX 0.358385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 725.022 LOAD: AVG 0.331979 MAX 0.358385 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 725.027 LOAD: AVG 0.331979 MAX 0.350163 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 725.03 LDB: =============== DONE WITH MIGRATION ================ 725.031 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 -193.473 203.023 137.095 203.023 447.108 -242.743 137.095 -242.743 607.652 GPRESSURE: 75500 -69.9906 81.1418 142.727 148.887 369.669 -325.849 299.912 -145.801 628.399 PRESSAVG: 75500 12.3059 -22.2485 40.7078 -22.2485 79.868 4.00738 40.7078 4.00738 12.0294 GPRESSAVG: 75500 14.2797 -22.1502 41.2531 -22.0793 79.5526 5.71286 41.1549 5.03357 11.6957 TIMING: 75500 CPU: 724.684, 0.00953378/step Wall: 724.684, 0.00953378/step, 0.0648827 hours remaining, 3876.617188 MB of memory in use. ENERGY: 75500 1884.9950 10461.4871 6904.4065 101.3127 -81514.5356 649.3213 0.0000 0.0000 24491.4730 -37021.5398 311.2408 -61513.0129 -36723.0824 309.1387 287.0955 309.3592 349808.6328 34.7344 35.1760 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 616.841 301.577 -33.0209 301.577 631.674 111.777 -33.0209 111.777 110.463 GPRESSURE: 76000 549.696 404.771 -135.094 340.074 622.649 206.006 249.009 184.424 252.131 PRESSAVG: 76000 -10.9469 -44.6365 -2.13688 -44.6365 127.897 29.8733 -2.13688 29.8733 3.19141 GPRESSAVG: 76000 -10.8367 -43.2157 -0.804891 -46.1166 126.18 30.7413 -1.20858 28.376 4.21341 TIMING: 76000 CPU: 729.568, 0.0097668/step Wall: 729.568, 0.0097668/step, 0.065112 hours remaining, 3876.617188 MB of memory in use. ENERGY: 76000 1892.6189 10528.5827 6913.9683 82.0078 -81303.7653 681.8722 0.0000 0.0000 24572.4392 -36632.2762 312.2698 -61204.7154 -36345.9786 310.9404 452.9928 474.8250 349726.4409 40.0472 39.8522 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 513.324 259.676 62.1402 259.676 336.691 -33.053 62.1402 -33.053 105.889 GPRESSURE: 76500 448.694 186.744 -70.8191 222.603 478.389 -180.165 176.954 5.65286 85.6025 PRESSAVG: 76500 11.0255 -23.0608 -62.2683 -23.0608 -1.02019 36.1302 -62.2683 36.1302 -8.53269 GPRESSAVG: 76500 10.907 -20.9988 -61.6626 -22.834 -0.147531 35.9932 -64.3648 36.5117 -8.79905 TIMING: 76500 CPU: 734.316, 0.00949696/step Wall: 734.316, 0.00949696/step, 0.0619941 hours remaining, 3876.617188 MB of memory in use. ENERGY: 76500 1931.1392 10492.9039 6900.8236 96.9361 -81162.0495 487.6832 0.0000 0.0000 24436.3414 -36816.2222 310.5402 -61252.5636 -36586.9644 311.6854 318.6348 337.5616 349378.7509 0.4909 0.6535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 739.973 LDB: ============== END OF LOAD BALANCING =============== 739.974 LDB: =============== DONE WITH MIGRATION ================ 739.975 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 740.35 LDB: Largest compute 1840 load 0.057166 is 17.3% of average load 0.330116 LDB: Average compute 0.011326 is 3.4% of average load 0.330116 LDB: TIME 740.354 LOAD: AVG 0.330116 MAX 0.357607 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 740.356 LOAD: AVG 0.330116 MAX 0.357607 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 740.36 LOAD: AVG 0.330116 MAX 0.348197 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 740.363 LDB: =============== DONE WITH MIGRATION ================ 740.365 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 -533.485 -142.035 1.15727 -142.035 -458.136 25.8371 1.15727 25.8371 -769.57 GPRESSURE: 77000 -418.572 -160.199 -9.01303 -154.849 -377.29 73.5629 50.9053 193.847 -824.071 PRESSAVG: 77000 4.41344 -72.297 5.90134 -72.297 5.05366 10.066 5.90134 10.066 -7.9328 GPRESSAVG: 77000 3.71604 -74.7964 6.3659 -71.4405 6.88672 8.79177 3.7565 9.82735 -8.35693 TIMING: 77000 CPU: 739.08, 0.00952714/step Wall: 739.08, 0.00952714/step, 0.0608679 hours remaining, 3876.617188 MB of memory in use. ENERGY: 77000 1937.8920 10424.9580 6864.2803 97.2967 -81500.1113 681.5392 0.0000 0.0000 24398.6178 -37095.5272 310.0608 -61494.1451 -36873.8714 310.3455 -587.0638 -539.9776 351244.5732 0.5114 0.7486 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 -222.633 304.604 466.464 304.604 -175.621 -206.583 466.464 -206.583 -1.67474 GPRESSURE: 77500 -289.571 129.699 487.669 132.982 2.49213 -370.128 329.809 -66.9269 -94.1821 PRESSAVG: 77500 -43.1893 -32.5171 54.2841 -32.5171 -49.6101 20.2286 54.2841 20.2286 -2.78362 GPRESSAVG: 77500 -43.2109 -32.8447 54.3119 -34.4661 -49.8774 20.6999 51.1684 20.7496 -4.13232 TIMING: 77500 CPU: 743.821, 0.00948218/step Wall: 743.821, 0.00948218/step, 0.0592636 hours remaining, 3876.617188 MB of memory in use. ENERGY: 77500 1944.0902 10503.6979 6858.5456 95.7465 -81410.1581 480.6244 0.0000 0.0000 24549.1012 -36978.3525 311.9732 -61527.4536 -36832.1767 311.0714 -133.3096 -127.0869 350921.4015 -31.8610 -32.4068 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 -167.385 265.094 -39.0318 265.094 526.768 -89.8928 -39.0318 -89.8928 473.345 GPRESSURE: 78000 -34.2244 330.983 68.6796 241.735 562.993 -159.638 49.0131 -18.7008 436.82 PRESSAVG: 78000 11.0385 4.39292 3.20641 4.39292 75.5281 -2.36685 3.20641 -2.36685 -11.0143 GPRESSAVG: 78000 11.3068 4.20608 3.47583 4.94556 74.7053 -1.62836 4.98813 -2.52865 -9.649 TIMING: 78000 CPU: 748.549, 0.0094551/step Wall: 748.549, 0.0094551/step, 0.0577812 hours remaining, 3876.617188 MB of memory in use. ENERGY: 78000 1846.1758 10522.8976 6916.9925 91.3315 -81354.7383 684.6444 0.0000 0.0000 24328.1904 -36964.5061 309.1658 -61292.6965 -36865.2731 310.6657 277.5757 321.8627 351062.2284 25.1841 25.4544 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 -215.906 -530.041 -91.6016 -530.041 309.425 28.3718 -91.6016 28.3718 153.61 GPRESSURE: 78500 -210.882 -689.286 -99.9687 -382.146 477.012 -9.5352 -29.2697 -219.636 100.725 PRESSAVG: 78500 -37.4353 -73.549 64.7172 -73.549 -30.2151 34.6396 64.7172 34.6396 9.75926 GPRESSAVG: 78500 -36.1286 -71.8015 64.4121 -74.3015 -31.2182 35.7106 65.8194 33.2194 10.6986 TIMING: 78500 CPU: 753.306, 0.00951433/step Wall: 753.306, 0.00951433/step, 0.0568217 hours remaining, 3876.617188 MB of memory in use. ENERGY: 78500 1913.1757 10371.8073 6901.0610 86.4630 -81283.1988 629.1596 0.0000 0.0000 24478.6433 -36902.8890 311.0778 -61381.5323 -36757.8224 310.0903 82.3763 122.2850 350820.3052 -19.2970 -18.8827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 755.178 LDB: ============== END OF LOAD BALANCING =============== 755.178 LDB: =============== DONE WITH MIGRATION ================ 755.179 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 755.559 LDB: Largest compute 1840 load 0.052670 is 15.9% of average load 0.331821 LDB: Average compute 0.011331 is 3.4% of average load 0.331821 LDB: TIME 755.562 LOAD: AVG 0.331821 MAX 0.366981 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 755.564 LOAD: AVG 0.331821 MAX 0.366981 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 755.567 LOAD: AVG 0.331821 MAX 0.349891 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 755.57 LDB: =============== DONE WITH MIGRATION ================ 755.572 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 173.565 289.822 192.43 289.822 -206.061 106.965 192.43 106.965 14.5215 GPRESSURE: 79000 255.928 298.338 326.346 367.421 -185.74 -14.7943 -27.9078 176.242 -91.6807 PRESSAVG: 79000 18.7345 66.1328 27.395 66.1328 11.7639 16.5815 27.395 16.5815 12.4274 GPRESSAVG: 79000 19.0245 66.3083 27.982 64.9828 10.1161 16.9876 26.7612 15.5568 13.6471 TIMING: 79000 CPU: 758.143, 0.00967395/step Wall: 758.143, 0.00967395/step, 0.0564314 hours remaining, 3876.617188 MB of memory in use. ENERGY: 79000 1893.4165 10382.8464 6898.7073 98.1855 -81250.2945 587.8748 0.0000 0.0000 24289.2945 -37099.9696 308.6715 -61389.2641 -37011.1793 310.8864 -5.9915 -7.1644 350753.1651 14.3086 14.2626 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 128.285 119.566 -163.206 119.566 -5.10845 -129.004 -163.206 -129.004 -636.792 GPRESSURE: 79500 83.3579 17.4727 -283.401 236.609 -20.5751 -187.926 -166.59 -34.564 -582.229 PRESSAVG: 79500 -18.4485 62.9829 -21.6699 62.9829 39.6757 -3.50232 -21.6699 -3.50232 6.48778 GPRESSAVG: 79500 -19.2831 62.3114 -22.4999 63.9473 38.8285 -2.27987 -20.7215 -3.8423 6.08151 TIMING: 79500 CPU: 762.96, 0.0096353/step Wall: 762.96, 0.0096353/step, 0.0548677 hours remaining, 3876.617188 MB of memory in use. ENERGY: 79500 1884.4230 10321.5633 6886.2405 100.7562 -81318.0059 494.9888 0.0000 0.0000 24366.9886 -37263.0454 309.6589 -61630.0341 -37092.9587 308.6245 -171.2051 -173.1487 351803.6077 9.2383 8.5423 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 507.862 331.062 157.364 331.062 -110.414 -188.233 157.364 -188.233 270.207 GPRESSURE: 80000 721.667 227.32 122.59 250.39 -123.028 -129.868 7.78136 -349.234 193.259 PRESSAVG: 80000 -58.5258 48.595 2.67378 48.595 -68.0349 -60.6317 2.67378 -60.6317 -14.3165 GPRESSAVG: 80000 -58.3899 49.1027 0.592954 47.9703 -69.2741 -62.5417 3.95896 -62.8475 -16.7538 TIMING: 80000 CPU: 767.787, 0.00965399/step Wall: 767.787, 0.00965399/step, 0.0536333 hours remaining, 3876.617188 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 1890.7620 10464.2713 6907.0058 84.5759 -81379.6036 827.6038 0.0000 0.0000 24291.0313 -36914.3535 308.6936 -61205.3847 -36699.2899 308.1983 222.5519 263.9659 351028.0892 -46.9591 -48.1393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 770.616 LDB: ============== END OF LOAD BALANCING =============== 770.616 LDB: =============== DONE WITH MIGRATION ================ 770.618 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 770.997 LDB: Largest compute 1840 load 0.056740 is 17.2% of average load 0.330105 LDB: Average compute 0.011324 is 3.4% of average load 0.330105 LDB: TIME 771 LOAD: AVG 0.330105 MAX 0.360982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 771.002 LOAD: AVG 0.330105 MAX 0.360982 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 771.007 LOAD: AVG 0.330105 MAX 0.348165 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 771.009 LDB: =============== DONE WITH MIGRATION ================ 771.011 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 -253.877 -230.665 -380.069 -230.665 13.9045 27.5971 -380.069 27.5971 -494.793 GPRESSURE: 80500 -283.099 -213.675 -291.081 -153.939 -56.3104 63.7192 -494.806 40.0111 -332.762 PRESSAVG: 80500 22.388 17.268 31.0879 17.268 -61.3403 5.91797 31.0879 5.91797 2.31551 GPRESSAVG: 80500 22.1354 17.1751 31.7045 17.6474 -62.1868 4.55615 30.3712 4.23488 3.41989 TIMING: 80500 CPU: 772.546, 0.00951666/step Wall: 772.546, 0.00951666/step, 0.0515486 hours remaining, 3876.617188 MB of memory in use. ENERGY: 80500 1903.9529 10432.0483 6926.9701 89.4023 -81431.8423 684.6048 0.0000 0.0000 24514.8028 -36880.0611 311.5373 -61394.8640 -36668.7343 310.3263 -244.9219 -224.0570 350318.5440 -12.2123 -12.2105 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 -282.782 235.122 115.559 235.122 -203.879 -201.997 115.559 -201.997 -360.182 GPRESSURE: 81000 -216.196 138.388 139.732 223.476 -221.251 -269.269 -49.328 -164.549 -375.043 PRESSAVG: 81000 -137.195 52.9394 2.27986 52.9394 -105.981 -4.10416 2.27986 -4.10416 1.15854 GPRESSAVG: 81000 -136.864 51.9328 3.25789 53.9906 -104.586 -4.45802 2.05455 -5.37481 -0.408983 TIMING: 81000 CPU: 777.273, 0.00945489/step Wall: 777.273, 0.00945489/step, 0.0499008 hours remaining, 3876.617188 MB of memory in use. ENERGY: 81000 1889.7961 10334.6067 6876.4626 92.2851 -81047.3073 411.4780 0.0000 0.0000 24285.2036 -37157.4752 308.6195 -61442.6788 -37105.3255 310.0679 -282.2811 -270.8299 350826.4283 -80.6725 -80.6194 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 -195.701 -39.1813 -73.0239 -39.1813 -403.38 87.6186 -73.0239 87.6186 -490.983 GPRESSURE: 81500 -180.021 -33.5775 -38.524 -35.3048 -384.293 45.4589 38.3122 41.1684 -480.381 PRESSAVG: 81500 -39.0275 12.4186 -25.8395 12.4186 -67.3857 8.69825 -25.8395 8.69825 -10.6583 GPRESSAVG: 81500 -39.9216 12.8938 -24.0248 13.5959 -67.6693 8.27588 -23.7859 9.13093 -10.3506 TIMING: 81500 CPU: 782.04, 0.00953474/step Wall: 782.04, 0.00953474/step, 0.048998 hours remaining, 3876.617188 MB of memory in use. ENERGY: 81500 1912.9876 10469.9915 6881.6828 96.1014 -81229.5923 553.2032 0.0000 0.0000 24460.2097 -36855.4161 310.8435 -61315.6258 -36677.6606 310.2396 -363.3547 -348.2316 350051.1246 -39.0238 -39.3138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 785.813 LDB: ============== END OF LOAD BALANCING =============== 785.813 LDB: =============== DONE WITH MIGRATION ================ 785.814 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 786.196 LDB: Largest compute 3335 load 0.056529 is 17.0% of average load 0.332095 LDB: Average compute 0.011363 is 3.4% of average load 0.332095 LDB: TIME 786.2 LOAD: AVG 0.332095 MAX 0.363436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 786.202 LOAD: AVG 0.332095 MAX 0.363436 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 786.208 LOAD: AVG 0.332095 MAX 0.350259 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 786.211 LDB: =============== DONE WITH MIGRATION ================ 786.212 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 -401.342 244.269 186.962 244.269 -837.797 177.655 186.962 177.655 -1290.84 GPRESSURE: 82000 -308.607 21.1156 -14.6487 97.6269 -842.004 125.946 27.0525 21.2112 -1346.44 PRESSAVG: 82000 34.7077 26.034 9.61923 26.034 11.0982 -37.8242 9.61923 -37.8242 10.4759 GPRESSAVG: 82000 35.966 25.692 8.92576 25.1173 10.3594 -38.9084 8.32193 -38.4607 11.9286 TIMING: 82000 CPU: 786.822, 0.00956217/step Wall: 786.822, 0.00956217/step, 0.0478109 hours remaining, 3876.617188 MB of memory in use. ENERGY: 82000 1900.8142 10458.2359 6979.0035 101.5238 -81097.7771 276.1680 0.0000 0.0000 24488.6464 -36893.3854 311.2049 -61382.0318 -36660.3707 310.1410 -843.3255 -832.3494 351013.3075 18.7606 19.4180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 -290.859 35.3927 48.9106 35.3927 181.01 -125.487 48.9106 -125.487 -201.366 GPRESSURE: 82500 -260.24 66.8514 202.838 -7.9791 107.69 -137.301 13.3699 -160.839 -186.11 PRESSAVG: 82500 -34.7506 17.5433 5.14202 17.5433 -86.8002 16.6683 5.14202 16.6683 6.06409 GPRESSAVG: 82500 -34.157 18.3218 3.63736 16.633 -85.7182 14.5523 5.88746 17.4121 6.30598 TIMING: 82500 CPU: 791.745, 0.00984664/step Wall: 791.745, 0.00984664/step, 0.0478656 hours remaining, 3876.617188 MB of memory in use. ENERGY: 82500 1842.9105 10464.4997 6922.9520 86.3167 -81152.6540 518.1030 0.0000 0.0000 24274.9470 -37042.9251 308.4892 -61317.8721 -37043.4760 311.7940 -103.7386 -112.8869 351147.3746 -38.4956 -37.8564 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 -178.975 128.62 366.384 128.62 -165.785 -404.463 366.384 -404.463 -172.022 GPRESSURE: 83000 -189.809 267.957 410.714 62.0293 -34.5168 -467.56 83.4997 -139.486 -232.891 PRESSAVG: 83000 -54.214 -21.012 -58.3587 -21.012 -53.3906 -39.5361 -58.3587 -39.5361 -0.907767 GPRESSAVG: 83000 -54.2962 -19.5901 -59.1242 -22.735 -53.9852 -40.4402 -58.7273 -38.9858 -2.06661 TIMING: 83000 CPU: 796.507, 0.00952362/step Wall: 796.507, 0.00952363/step, 0.0449727 hours remaining, 3876.617188 MB of memory in use. ENERGY: 83000 1876.0244 10429.5673 6915.5587 97.1687 -81365.0812 599.2789 0.0000 0.0000 24548.8526 -36898.6306 311.9700 -61447.4832 -36582.0724 309.6377 -172.2608 -152.4057 350510.5981 -36.1708 -36.7827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 801.23 LDB: ============== END OF LOAD BALANCING =============== 801.23 LDB: =============== DONE WITH MIGRATION ================ 801.231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 801.612 LDB: Largest compute 1840 load 0.054264 is 16.3% of average load 0.332953 LDB: Average compute 0.011378 is 3.4% of average load 0.332953 LDB: TIME 801.615 LOAD: AVG 0.332953 MAX 0.362298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 801.618 LOAD: AVG 0.332953 MAX 0.362298 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 801.622 LOAD: AVG 0.332953 MAX 0.351011 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 801.624 LDB: =============== DONE WITH MIGRATION ================ 801.627 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 174.287 -22.7526 198.718 -22.7526 -57.8823 -111.607 198.718 -111.607 -55.1386 GPRESSURE: 83500 173.778 -81.3482 79.7853 -12.3291 -3.29404 -168.523 249.528 -123.466 -60.2316 PRESSAVG: 83500 46.0888 15.6319 -43.2322 15.6319 -74.2583 40.6881 -43.2322 40.6881 -6.3361 GPRESSAVG: 83500 45.4536 14.6927 -42.0533 15.2238 -73.5922 41.2833 -42.5231 43.4571 -5.76091 TIMING: 83500 CPU: 801.332, 0.00965105/step Wall: 801.332, 0.00965104/step, 0.044234 hours remaining, 3876.617188 MB of memory in use. ENERGY: 83500 1891.7560 10491.2245 6865.1427 89.3473 -81278.0020 508.4497 0.0000 0.0000 24432.2137 -36999.8681 310.4878 -61432.0818 -36786.8562 310.8439 20.4221 36.7507 349937.9214 -11.5019 -11.2998 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 -466.136 -211.706 332.867 -211.706 -557.522 -158.479 332.867 -158.479 -560.009 GPRESSURE: 84000 -475.842 73.6744 185.96 -152.999 -481.586 -225.495 328.538 -104.793 -565.989 PRESSAVG: 84000 -26.2774 0.27948 -34.579 0.27948 -76.159 15.8005 -34.579 15.8005 -6.23819 GPRESSAVG: 84000 -27.0065 1.28152 -35.2989 0.0505393 -75.6677 17.7031 -34.2719 15.9936 -5.30144 TIMING: 84000 CPU: 806.053, 0.00944125/step Wall: 806.053, 0.00944125/step, 0.0419611 hours remaining, 3876.617188 MB of memory in use. ENERGY: 84000 1886.3078 10471.0340 6900.2191 85.7467 -81447.4634 706.8658 0.0000 0.0000 24661.8369 -36735.4532 313.4058 -61397.2901 -36432.4475 310.0164 -527.8888 -507.8055 351031.6035 -36.2249 -35.9919 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 -81.0859 252.876 -143.954 252.876 -227.16 72.2729 -143.954 72.2729 -452.839 GPRESSURE: 84500 -139.375 52.1468 -104.489 104.094 -115.837 79.9936 -217.388 209.244 -433.654 PRESSAVG: 84500 -43.3885 56.6014 -37.6209 56.6014 -33.7368 -31.6207 -37.6209 -31.6207 6.1602 GPRESSAVG: 84500 -42.8373 55.8533 -36.3195 55.7107 -35.0438 -29.7465 -35.9206 -31.0028 5.34666 TIMING: 84500 CPU: 810.809, 0.00951333/step Wall: 810.809, 0.00951333/step, 0.0409602 hours remaining, 3876.617188 MB of memory in use. ENERGY: 84500 1941.7164 10432.3619 6904.9933 80.8522 -81194.1925 313.8160 0.0000 0.0000 24340.3210 -37180.1318 309.3200 -61520.4528 -36980.8566 311.2179 -253.6950 -229.6216 351904.2980 -23.6550 -24.1781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 816.474 LDB: ============== END OF LOAD BALANCING =============== 816.474 LDB: =============== DONE WITH MIGRATION ================ 816.475 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 816.854 LDB: Largest compute 3350 load 0.054817 is 16.5% of average load 0.331694 LDB: Average compute 0.011391 is 3.4% of average load 0.331694 LDB: TIME 816.858 LOAD: AVG 0.331694 MAX 0.36439 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 816.859 LOAD: AVG 0.331694 MAX 0.36439 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 816.864 LOAD: AVG 0.331694 MAX 0.349914 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 816.867 LDB: =============== DONE WITH MIGRATION ================ 816.87 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 571.864 67.631 -60.6176 67.631 409.043 -533.308 -60.6176 -533.308 633.723 GPRESSURE: 85000 425.531 53.1852 -169.772 -12.43 510.129 -483.03 6.49912 -511.536 683.38 PRESSAVG: 85000 -48.5232 49.1749 -44.9772 49.1749 -85.5154 63.5101 -44.9772 63.5101 7.79385 GPRESSAVG: 85000 -47.544 51.4134 -44.8504 48.7374 -85.8754 62.62 -44.3448 63.2493 8.54266 TIMING: 85000 CPU: 815.579, 0.00953964/step Wall: 815.579, 0.00953964/step, 0.0397485 hours remaining, 3876.617188 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 1908.7084 10498.7789 6958.5972 91.6308 -81352.0556 476.9395 0.0000 0.0000 24337.4681 -37079.9326 309.2837 -61417.4006 -36845.5350 309.7988 538.2098 539.6800 348801.7046 -42.0816 -41.6256 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 334.857 -210.701 -123.572 -210.701 273.963 68.3189 -123.572 68.3189 -97.5739 GPRESSURE: 85500 260.701 -172.146 -49.7048 -302.102 330.287 -37.8385 -317.047 -167.623 -65.0077 PRESSAVG: 85500 65.311 11.5034 -22.6327 11.5034 54.9558 72.3304 -22.6327 72.3304 4.54666 GPRESSAVG: 85500 64.9141 11.5635 -23.5278 9.45044 55.5064 71.5556 -21.4944 73.1762 5.91019 TIMING: 85500 CPU: 820.344, 0.00952844/step Wall: 820.344, 0.00952844/step, 0.0383784 hours remaining, 3876.617188 MB of memory in use. ENERGY: 85500 1887.7325 10582.2374 6943.7380 108.8198 -81331.0659 482.6365 0.0000 0.0000 24480.2945 -36845.6072 311.0988 -61325.9017 -36607.9576 310.6462 170.4155 175.3269 349337.4089 41.6045 42.1102 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 -327.408 354.338 -105.657 354.338 -162.973 31.7034 -105.657 31.7034 -688.304 GPRESSURE: 86000 -293.564 157.511 -134.621 459.61 -192.089 101.82 -291.471 81.1797 -526.7 PRESSAVG: 86000 -4.20619 8.59261 -34.9506 8.59261 49.0788 3.30365 -34.9506 3.30365 4.18384 GPRESSAVG: 86000 -4.11855 9.38205 -35.0913 10.377 49.3098 2.7708 -33.9059 5.35335 4.49741 TIMING: 86000 CPU: 825.183, 0.00967954/step Wall: 825.183, 0.00967954/step, 0.0376426 hours remaining, 3876.617188 MB of memory in use. ENERGY: 86000 1827.3783 10418.1903 6962.2369 78.8669 -81279.4611 482.3940 0.0000 0.0000 24626.5227 -36883.8721 312.9571 -61510.3948 -36544.1944 310.7215 -392.8950 -337.4509 350223.4078 16.3521 16.5629 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 386.649 43.9618 220.475 43.9618 -818.878 -178.356 220.475 -178.356 -396.322 GPRESSURE: 86500 411.042 103.283 146.608 4.18833 -767.689 -127.844 404.157 -209.047 -367.252 PRESSAVG: 86500 -8.25103 54.418 18.0431 54.418 -4.35814 3.8186 18.0431 3.8186 -11.1398 GPRESSAVG: 86500 -8.53476 53.9321 19.0635 54.5878 -6.39176 4.39568 20.1856 2.60599 -11.1275 TIMING: 86500 CPU: 829.973, 0.00957943/step Wall: 829.973, 0.00957943/step, 0.0359229 hours remaining, 3876.617188 MB of memory in use. ENERGY: 86500 1926.4775 10654.7923 6895.2862 86.7527 -81218.2843 548.8870 0.0000 0.0000 24404.7861 -36701.3024 310.1392 -61106.0885 -36484.6569 311.2657 -276.1835 -241.2996 349271.9400 -7.9163 -8.6847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 831.847 LDB: ============== END OF LOAD BALANCING =============== 831.847 LDB: =============== DONE WITH MIGRATION ================ 831.848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 832.229 LDB: Largest compute 1994 load 0.055364 is 16.6% of average load 0.333352 LDB: Average compute 0.011402 is 3.4% of average load 0.333352 LDB: TIME 832.231 LOAD: AVG 0.333352 MAX 0.367112 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 832.234 LOAD: AVG 0.333352 MAX 0.367112 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 832.238 LOAD: AVG 0.333352 MAX 0.351543 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 832.241 LDB: =============== DONE WITH MIGRATION ================ 832.243 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 382.996 173.682 307.254 173.682 226.676 -4.58048 307.254 -4.58048 -6.25016 GPRESSURE: 87000 275.72 201.773 155.728 182.347 173.757 -163.798 407.468 -103.931 201.299 PRESSAVG: 87000 22.1124 -6.53686 28.3323 -6.53686 -55.1991 3.42148 28.3323 3.42148 8.72147 GPRESSAVG: 87000 20.9726 -8.90272 29.2202 -7.16379 -54.9069 5.47485 26.0464 4.61989 8.21495 TIMING: 87000 CPU: 834.872, 0.00979884/step Wall: 834.872, 0.00979884/step, 0.0353847 hours remaining, 3876.617188 MB of memory in use. ENERGY: 87000 1898.2570 10554.9469 6950.4930 88.8769 -81589.8309 627.2341 0.0000 0.0000 24188.8848 -37281.1381 307.3955 -61470.0229 -37265.7404 311.7330 201.1407 216.9249 348752.1472 -8.1217 -8.5731 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 -446.654 -184.702 190.919 -184.702 -607.932 -73.0066 190.919 -73.0066 -639.058 GPRESSURE: 87500 -333.143 -56.9188 245.365 -110.905 -599.221 -10.004 267.977 -193.033 -660.891 PRESSAVG: 87500 33.9116 -7.71302 -64.4485 -7.71302 -90.9842 27.5563 -64.4485 27.5563 -9.52614 GPRESSAVG: 87500 34.7067 -8.19382 -64.7567 -9.07105 -93.1412 27.0411 -65.0437 29.4967 -9.7522 TIMING: 87500 CPU: 839.621, 0.00949787/step Wall: 839.621, 0.00949787/step, 0.0329787 hours remaining, 3876.617188 MB of memory in use. ENERGY: 87500 1902.0662 10466.4891 6902.4524 83.8781 -81562.1817 531.9386 0.0000 0.0000 24411.9919 -37263.3653 310.2308 -61675.3572 -37066.6464 308.7999 -564.5482 -531.0851 349773.9654 -22.1996 -22.7289 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 125.087 -66.8191 -371.269 -66.8191 164.011 -241.605 -371.269 -241.605 115.763 GPRESSURE: 88000 138.309 -62.276 -384.371 46.8718 186.138 -163.988 -367.002 -142.686 58.6793 PRESSAVG: 88000 -55.819 -17.2363 -38.7297 -17.2363 -140.293 -1.1572 -38.7297 -1.1572 10.0358 GPRESSAVG: 88000 -55.2508 -16.6845 -38.5841 -16.1834 -141.337 -0.667237 -39.2497 -1.74742 9.40199 TIMING: 88000 CPU: 844.416, 0.00958858/step Wall: 844.416, 0.00958858/step, 0.0319619 hours remaining, 3876.617188 MB of memory in use. ENERGY: 88000 1883.2409 10617.0917 6930.9736 93.9975 -81657.9942 780.6918 0.0000 0.0000 24346.6455 -37005.3533 309.4003 -61351.9988 -36829.2982 309.6556 134.9538 127.7090 350621.7780 -62.0255 -62.3951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 847.245 LDB: ============== END OF LOAD BALANCING =============== 847.245 LDB: =============== DONE WITH MIGRATION ================ 847.246 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 847.625 LDB: Largest compute 3335 load 0.053752 is 16.2% of average load 0.331711 LDB: Average compute 0.011358 is 3.4% of average load 0.331711 LDB: TIME 847.628 LOAD: AVG 0.331711 MAX 0.366766 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 847.63 LOAD: AVG 0.331711 MAX 0.366766 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 847.634 LOAD: AVG 0.331711 MAX 0.349814 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 847.636 LDB: =============== DONE WITH MIGRATION ================ 847.641 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 -331.806 124.071 259.883 124.071 -360.424 -145.107 259.883 -145.107 -527.305 GPRESSURE: 88500 -341.476 176 169.678 146.771 -389.303 -191.034 101.237 92.9291 -455.656 PRESSAVG: 88500 -23.7449 -8.25335 -3.35829 -8.25335 48.2717 -18.8618 -3.35829 -18.8618 1.01361 GPRESSAVG: 88500 -24.5713 -8.81537 -3.79161 -10.6288 47.1846 -17.7827 -4.14693 -18.53 1.06923 TIMING: 88500 CPU: 849.193, 0.00955429/step Wall: 849.193, 0.00955429/step, 0.0305207 hours remaining, 3876.617188 MB of memory in use. ENERGY: 88500 1971.1693 10411.0263 6939.8262 85.6313 -81493.6715 576.4009 0.0000 0.0000 24452.1111 -37057.5065 310.7406 -61509.6176 -36887.5873 310.4134 -406.5117 -395.4782 349823.0343 8.5135 7.8942 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 475.209 -83.7632 -275.352 -83.7632 -160.507 7.28083 -275.352 7.28083 624.686 GPRESSURE: 89000 486.202 -15.1043 -285.979 -114.504 -87.43 50.4303 -104.078 -25.4044 563.577 PRESSAVG: 89000 95.534 -51.6729 22.0764 -51.6729 -5.67805 70.7938 22.0764 70.7938 19.8034 GPRESSAVG: 89000 95.3186 -54.1542 20.727 -53.1757 -5.79626 71.2453 22.3816 69.8955 20.3795 TIMING: 89000 CPU: 854.027, 0.00966886/step Wall: 854.027, 0.00966886/step, 0.0295437 hours remaining, 3876.617188 MB of memory in use. ENERGY: 89000 1887.5359 10502.5929 6927.9228 88.4421 -81688.7885 829.6382 0.0000 0.0000 24331.2708 -37121.3858 309.2050 -61452.6566 -37072.1087 311.4477 313.1295 320.7829 349323.9895 36.5531 36.6340 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 -713.086 46.7483 -282.302 46.7483 87.3607 -68.0573 -282.302 -68.0573 -320.586 GPRESSURE: 89500 -587.251 -13.279 -318.162 41.2954 -15.7167 -15.9193 -211.025 62.957 -257.216 PRESSAVG: 89500 53.1619 18.7781 0.15512 18.7781 -80.1608 55.5174 0.15512 55.5174 0.136219 GPRESSAVG: 89500 52.3444 18.5361 -0.64705 19.0401 -79.838 56.1868 -0.924365 55.0384 -0.031775 TIMING: 89500 CPU: 858.808, 0.00956202/step Wall: 858.808, 0.00956202/step, 0.0278892 hours remaining, 3876.617188 MB of memory in use. ENERGY: 89500 1871.3623 10532.9342 6846.4400 96.0286 -81588.3261 713.2859 0.0000 0.0000 24495.9836 -37032.2914 311.2981 -61528.2751 -36900.5202 310.4954 -315.4370 -286.7278 349650.1983 -8.9542 -9.1751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 862.579 LDB: ============== END OF LOAD BALANCING =============== 862.579 LDB: =============== DONE WITH MIGRATION ================ 862.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 862.96 LDB: Largest compute 3335 load 0.052630 is 15.9% of average load 0.331414 LDB: Average compute 0.011374 is 3.4% of average load 0.331414 LDB: TIME 862.963 LOAD: AVG 0.331414 MAX 0.361872 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 862.965 LOAD: AVG 0.331414 MAX 0.361872 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 862.97 LOAD: AVG 0.331414 MAX 0.349332 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 862.972 LDB: =============== DONE WITH MIGRATION ================ 862.975 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 -58.8769 -326.906 54.8459 -326.906 31.6097 -96.8013 54.8459 -96.8013 -255.988 GPRESSURE: 90000 22.9668 -428.158 -44.2956 -380.71 77.0194 -330.494 112.063 32.8625 -250.327 PRESSAVG: 90000 32.2147 -12.0868 26.2171 -12.0868 -56.5643 22.3521 26.2171 22.3521 4.85301 GPRESSAVG: 90000 33.8642 -11.8606 23.1955 -10.9876 -56.3966 20.6561 26.5351 23.2577 5.42901 TIMING: 90000 CPU: 863.573, 0.00952998/step Wall: 863.573, 0.00952998/step, 0.0264722 hours remaining, 3876.617188 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 1948.9940 10326.6972 6862.2770 94.2620 -81403.5637 708.9117 0.0000 0.0000 24217.1029 -37245.3190 307.7541 -61462.4219 -37151.2967 310.8749 -94.4184 -50.1136 350249.1718 -6.4989 -5.7011 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 -140.29 2.49103 -56.1043 2.49103 -236.313 461.207 -56.1043 461.207 -342.642 GPRESSURE: 90500 66.1503 149.465 -14.7388 85.0399 -200.252 487.782 -0.175839 448.467 -507.22 PRESSAVG: 90500 25.4623 -15.7245 -21.6848 -15.7245 -79.4398 15.6561 -21.6848 15.6561 -2.20242 GPRESSAVG: 90500 25.3277 -17.0438 -22.6378 -14.0984 -77.9572 18.0691 -22.0158 14.8899 -1.234 TIMING: 90500 CPU: 868.392, 0.00963836/step Wall: 868.392, 0.00963836/step, 0.0254346 hours remaining, 3876.617188 MB of memory in use. ENERGY: 90500 1935.7710 10591.7664 6863.1090 82.0793 -81468.8570 664.0989 0.0000 0.0000 24377.4053 -36954.6272 309.7912 -61332.0325 -36780.3063 310.3889 -239.7482 -213.7739 350098.8792 -18.7266 -17.9545 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 -664.744 -149.677 -258.555 -149.677 -599.229 521.523 -258.555 521.523 -526.15 GPRESSURE: 91000 -415.91 -61.013 -136.454 -243.14 -681.837 653.587 -40.317 329.471 -623.369 PRESSAVG: 91000 -73.6422 32.2982 -0.270076 32.2982 -165.124 11.0232 -0.270076 11.0232 12.6566 GPRESSAVG: 91000 -72.7874 30.9528 -1.43746 31.5997 -165.598 9.41686 -0.322264 10.7134 12.7973 TIMING: 91000 CPU: 873.232, 0.00967829/step Wall: 873.232, 0.0096783/step, 0.0241957 hours remaining, 3876.617188 MB of memory in use. ENERGY: 91000 1912.4671 10456.0501 6861.7056 93.8972 -81322.9453 437.2692 0.0000 0.0000 24397.9957 -37163.5605 310.0529 -61561.5562 -37003.2858 310.2618 -596.7077 -573.7052 350389.9191 -75.3697 -75.1959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 877.977 LDB: ============== END OF LOAD BALANCING =============== 877.978 LDB: =============== DONE WITH MIGRATION ================ 877.979 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 878.363 LDB: Largest compute 1994 load 0.054786 is 16.5% of average load 0.331640 LDB: Average compute 0.011358 is 3.4% of average load 0.331640 LDB: TIME 878.367 LOAD: AVG 0.33164 MAX 0.378077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 878.368 LOAD: AVG 0.33164 MAX 0.378077 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 878.374 LOAD: AVG 0.33164 MAX 0.349857 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 878.376 LDB: =============== DONE WITH MIGRATION ================ 878.378 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 -392.422 13.7708 -325.458 13.7708 374.243 91.524 -325.458 91.524 -40.6571 GPRESSURE: 91500 -417.949 -72.0376 -368.022 -213.27 447.773 79.5941 -270.634 248.367 -70.1592 PRESSAVG: 91500 -41.3987 23.1282 13.2561 23.1282 -15.2624 -19.8173 13.2561 -19.8173 5.06807 GPRESSAVG: 91500 -42.5752 23.4961 13.4097 22.7479 -14.1875 -19.7023 11.5747 -18.1974 4.06364 TIMING: 91500 CPU: 878.041, 0.0096182/step Wall: 878.041, 0.0096182/step, 0.0227096 hours remaining, 3876.617188 MB of memory in use. ENERGY: 91500 1864.2540 10290.2222 6864.2671 91.9086 -81390.5776 660.3669 0.0000 0.0000 24284.2532 -37335.3056 308.6074 -61619.5588 -37214.5539 309.0382 -19.6123 -13.4451 349814.9069 -17.1977 -17.5664 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 -133.11 -234.65 28.8275 -234.65 -174.602 171.72 28.8275 171.72 -110.731 GPRESSURE: 92000 -55.6212 -167.926 93.5432 -263.037 -169.886 117.062 -77.1545 30.2835 -90.3454 PRESSAVG: 92000 11.7956 3.60455 -21.3974 3.60455 12.8816 36.1678 -21.3974 36.1678 3.51624 GPRESSAVG: 92000 11.5952 5.88289 -21.5031 2.79885 13.8797 35.7758 -21.9288 34.8608 1.51431 TIMING: 92000 CPU: 882.805, 0.00952845/step Wall: 882.805, 0.00952845/step, 0.0211743 hours remaining, 3876.617188 MB of memory in use. ENERGY: 92000 1957.2708 10393.8768 6883.7137 83.7199 -81646.9891 775.5082 0.0000 0.0000 24249.3307 -37303.5691 308.1637 -61552.8998 -37166.4949 308.8794 -139.4810 -105.2842 350836.2670 9.3978 8.9964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 21.3581 28.9014 -409.232 28.9014 -416.75 32.7495 -409.232 32.7495 -772.583 GPRESSURE: 92500 -72.5105 21.9244 -340.388 -27.9829 -300.546 -5.51881 -327.114 0.510799 -749.006 PRESSAVG: 92500 22.1581 -31.6566 -7.6748 -31.6566 94.4082 13.6171 -7.6748 13.6171 2.23364 GPRESSAVG: 92500 21.0331 -30.5186 -8.29505 -33.2395 95.6207 11.2978 -8.38925 15.6519 1.51773 TIMING: 92500 CPU: 887.6, 0.0095904/step Wall: 887.6, 0.0095904/step, 0.01998 hours remaining, 3876.617188 MB of memory in use. ENERGY: 92500 1897.9004 10439.0333 6894.2214 101.2768 -81474.9487 534.2012 0.0000 0.0000 24369.6221 -37238.6934 309.6923 -61608.3156 -37048.6749 309.5168 -389.3251 -374.0208 349809.7816 39.6000 39.3905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 893.294 LDB: ============== END OF LOAD BALANCING =============== 893.294 LDB: =============== DONE WITH MIGRATION ================ 893.295 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 893.677 LDB: Largest compute 1994 load 0.053859 is 16.3% of average load 0.331146 LDB: Average compute 0.011334 is 3.4% of average load 0.331146 LDB: TIME 893.679 LOAD: AVG 0.331146 MAX 0.36283 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 893.682 LOAD: AVG 0.331146 MAX 0.36283 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3876.62 MB LDB: TIME 893.688 LOAD: AVG 0.331146 MAX 0.349047 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 893.691 LDB: =============== DONE WITH MIGRATION ================ 893.694 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 14.625 238.897 -245.239 238.897 66.278 -358.206 -245.239 -358.206 -1127.19 GPRESSURE: 93000 107.223 185.499 -225.624 431.723 -13.4175 -250.537 -177.54 -432.212 -1084.96 PRESSAVG: 93000 74.4687 -18.1622 5.86996 -18.1622 -56.3162 -7.72009 5.86996 -7.72009 -4.88796 GPRESSAVG: 93000 74.5493 -18.2907 5.75788 -16.6565 -54.6675 -9.72319 4.59565 -7.53503 -3.52918 TIMING: 93000 CPU: 892.544, 0.00988712/step Wall: 892.544, 0.00988712/step, 0.0192249 hours remaining, 3876.617188 MB of memory in use. ENERGY: 93000 1975.7174 10493.1593 6866.1333 87.8801 -81187.1072 546.3452 0.0000 0.0000 24093.0404 -37124.8315 306.1775 -61217.8719 -37102.8828 310.2653 -348.7620 -330.3853 350881.9440 4.4215 5.4509 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 -241.946 -3.10745 57.388 -3.10745 131.846 107.272 57.388 107.272 -188.482 GPRESSURE: 93500 -242.307 76.3566 9.77369 -5.04648 207.789 140.404 -2.26991 69.951 -122.392 PRESSAVG: 93500 50.8709 70.9012 17.7462 70.9012 12.2502 -15.3964 17.7462 -15.3964 -5.70183 GPRESSAVG: 93500 51.0209 70.1674 18.6722 69.2818 13.5569 -13.5995 16.7399 -16.2973 -5.41842 TIMING: 93500 CPU: 897.291, 0.00949536/step Wall: 897.291, 0.00949536/step, 0.0171444 hours remaining, 3876.617188 MB of memory in use. ENERGY: 93500 1960.5764 10517.3366 6936.5908 102.5330 -81450.8526 494.4466 0.0000 0.0000 24494.1181 -36945.2511 311.2744 -61439.3692 -36744.0743 310.7518 -99.5271 -52.3037 348862.5326 19.1398 19.7198 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 -271.842 252.082 68.3834 252.082 292.66 180.11 68.3834 180.11 294.331 GPRESSURE: 94000 -169.964 201.047 191.356 235.059 309.095 77.7034 91.1779 340.145 325.057 PRESSAVG: 94000 -6.26423 -39.4674 18.7342 -39.4674 -44.9218 -7.33053 18.7342 -7.33053 2.98624 GPRESSAVG: 94000 -7.80964 -40.9759 17.1831 -38.7168 -43.342 -8.05444 17.4516 -9.43033 3.37563 TIMING: 94000 CPU: 902.054, 0.00952491/step Wall: 902.054, 0.00952491/step, 0.0158748 hours remaining, 3876.617188 MB of memory in use. ENERGY: 94000 1894.8786 10464.0714 6907.3588 94.8827 -81005.8235 428.5651 0.0000 0.0000 24563.8369 -36652.2301 312.1604 -61216.0669 -36293.3211 311.7338 105.0498 154.7292 349475.3563 -16.0666 -15.9253 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 -396.563 -18.5212 268.41 -18.5212 138.689 19.5855 268.41 19.5855 -27.8231 GPRESSURE: 94500 -420.444 1.41097 288.188 -86.5974 210.752 -108.142 269.624 69.3147 15.9337 PRESSAVG: 94500 -22.2836 -43.2678 81.4753 -43.2678 86.0695 -43.4808 81.4753 -43.4808 0.0827697 GPRESSAVG: 94500 -21.6876 -43.8271 81.5469 -44.6531 86.9951 -43.5369 81.9381 -42.6095 -0.498346 TIMING: 94500 CPU: 906.981, 0.00985403/step Wall: 906.981, 0.00985403/step, 0.0150548 hours remaining, 3876.617188 MB of memory in use. ENERGY: 94500 1964.8776 10410.2145 6869.2352 91.5808 -81325.5377 482.7118 0.0000 0.0000 24181.3641 -37325.5535 307.2999 -61506.9177 -37332.5007 311.9749 -95.2323 -64.5862 350304.0566 21.2896 21.6031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 908.853 LDB: ============== END OF LOAD BALANCING =============== 908.853 LDB: =============== DONE WITH MIGRATION ================ 908.854 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 909.234 LDB: Largest compute 1994 load 0.055230 is 16.7% of average load 0.331010 LDB: Average compute 0.011355 is 3.4% of average load 0.331010 LDB: TIME 909.236 LOAD: AVG 0.33101 MAX 0.364373 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 909.239 LOAD: AVG 0.33101 MAX 0.364373 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3876.62 MB LDB: TIME 909.242 LOAD: AVG 0.33101 MAX 0.349177 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 909.244 LDB: =============== DONE WITH MIGRATION ================ 909.247 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 144.218 189.575 -5.36365 189.575 -191.499 -107.887 -5.36365 -107.887 -23.1036 GPRESSURE: 95000 -47.3533 226.108 118.786 264.12 -10.5328 -164.004 -86.5658 63.0174 70.5683 PRESSAVG: 95000 -36.1962 -9.54547 29.0313 -9.54547 99.6896 -18.4634 29.0313 -18.4634 16.6252 GPRESSAVG: 95000 -36.2895 -11.0429 29.1966 -11.186 99.9544 -18.7598 26.1528 -18.1841 15.5526 TIMING: 95000 CPU: 911.799, 0.00963612/step Wall: 911.799, 0.00963612/step, 0.0133835 hours remaining, 3876.617188 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 1894.9781 10449.6547 6941.9865 88.4561 -81521.4592 565.5406 0.0000 0.0000 24253.7752 -37327.0680 308.2201 -61580.8432 -37198.5363 309.4022 -23.4613 4.2274 349653.0255 26.7062 26.4059 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 159.654 332.021 -131.379 332.021 83.7583 -253.043 -131.379 -253.043 132.47 GPRESSURE: 95500 212.919 426.156 -193.252 308.236 187.372 -271.293 -67.204 -179.724 75.1228 PRESSAVG: 95500 43.486 -8.15403 17.2512 -8.15403 65.5209 -48.7396 17.2512 -48.7396 4.81818 GPRESSAVG: 95500 43.3577 -8.84534 18.2832 -8.88973 65.0079 -49.9593 18.0261 -47.8182 6.47554 TIMING: 95500 CPU: 916.571, 0.00954465/step Wall: 916.571, 0.00954464/step, 0.0119308 hours remaining, 3876.617188 MB of memory in use. ENERGY: 95500 1884.2156 10462.1910 6941.2035 90.3636 -81433.3584 570.5571 0.0000 0.0000 24380.3542 -37104.4734 309.8287 -61484.8276 -36843.5329 309.1563 125.2941 158.4711 349726.1782 37.9417 38.2804 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 -688.742 -11.7123 150.848 -11.7123 379.373 -7.31345 150.848 -7.31345 -682.388 GPRESSURE: 96000 -565.599 -61.976 -52.4732 -77.414 353.962 110.379 -15.1168 -91.5576 -677.835 PRESSAVG: 96000 -17.2846 19.4857 17.7919 19.4857 15.3951 27.2429 17.7919 27.2429 2.36818 GPRESSAVG: 96000 -16.6011 19.812 18.0984 18.6725 16.021 25.1304 18.1384 26.2034 1.94292 TIMING: 96000 CPU: 921.325, 0.00950795/step Wall: 921.325, 0.00950795/step, 0.0105644 hours remaining, 3876.617188 MB of memory in use. ENERGY: 96000 1923.3380 10578.0080 6941.6430 90.9004 -81525.3842 506.4839 0.0000 0.0000 24408.7548 -37076.2561 310.1896 -61485.0109 -36898.2559 309.9523 -330.5856 -296.4906 349585.1746 0.1596 0.4543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 924.151 LDB: ============== END OF LOAD BALANCING =============== 924.152 LDB: =============== DONE WITH MIGRATION ================ 924.153 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 924.539 LDB: Largest compute 1994 load 0.054440 is 16.4% of average load 0.331509 LDB: Average compute 0.011374 is 3.4% of average load 0.331509 LDB: TIME 924.542 LOAD: AVG 0.331509 MAX 0.378461 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 924.544 LOAD: AVG 0.331509 MAX 0.378461 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3876.62 MB LDB: TIME 924.549 LOAD: AVG 0.331509 MAX 0.349714 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 924.551 LDB: =============== DONE WITH MIGRATION ================ 924.554 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 -179.743 -72.3338 -124.236 -72.3338 360.648 471.522 -124.236 471.522 679.711 GPRESSURE: 96500 -146.19 60.3865 -101.209 -45.3061 405.696 461.792 -265.374 398.35 681.222 PRESSAVG: 96500 -3.40663 19.9054 6.20465 19.9054 -123.742 24.6973 6.20465 24.6973 -2.83822 GPRESSAVG: 96500 -4.79 19.3088 7.54136 20.5922 -125.577 22.277 7.82551 26.1283 -2.61042 TIMING: 96500 CPU: 926.156, 0.0096626/step Wall: 926.156, 0.0096626/step, 0.00939419 hours remaining, 3876.617188 MB of memory in use. ENERGY: 96500 1913.2876 10461.0447 6883.2922 94.6368 -81250.4480 531.4845 0.0000 0.0000 24548.4212 -36818.2811 311.9645 -61366.7022 -36483.9460 309.3843 286.8717 313.5759 350580.7316 -43.3290 -44.3258 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 -314.619 205.679 242.162 205.679 390.863 -73.9007 242.162 -73.9007 -272.107 GPRESSURE: 97000 -206.363 99.9429 144.035 20.6944 194.756 -86.853 48.8856 61.4208 -115.657 PRESSAVG: 97000 -6.73851 65.2349 46.4544 65.2349 -43.3145 10.4828 46.4544 10.4828 -3.70634 GPRESSAVG: 97000 -8.82219 66.098 46.3676 66.6674 -44.3863 9.66081 47.2873 9.96426 -5.4536 TIMING: 97000 CPU: 930.941, 0.00956817/step Wall: 930.941, 0.00956817/step, 0.00797348 hours remaining, 3876.617188 MB of memory in use. ENERGY: 97000 1955.2910 10354.7764 6924.7898 89.9523 -81465.4120 673.8640 0.0000 0.0000 24619.1629 -36847.5756 312.8635 -61466.7385 -36523.1472 309.9851 -65.2875 -42.4211 350059.4310 -17.9198 -19.5540 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 330.425 420.933 -153.94 420.933 3.73262 -56.6972 -153.94 -56.6972 224.659 GPRESSURE: 97500 187.119 234.529 -103.018 261.326 199.969 -100.273 -252.826 193.821 177.619 PRESSAVG: 97500 20.2727 75.9254 -9.96885 75.9254 -39.3969 -15.3066 -9.96885 -15.3066 -0.720955 GPRESSAVG: 97500 20.0363 76.0632 -11.0018 74.6153 -39.0572 -15.5581 -9.97888 -14.5043 -1.21377 TIMING: 97500 CPU: 935.713, 0.00954569/step Wall: 935.713, 0.00954569/step, 0.00662895 hours remaining, 3876.617188 MB of memory in use. ENERGY: 97500 1927.0261 10536.2717 6943.5611 91.2422 -81479.2054 654.4193 0.0000 0.0000 24336.5630 -36990.1220 309.2722 -61326.6850 -36933.4262 312.1885 186.2722 188.2359 350390.8958 -6.6151 -6.7449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 939.496 LDB: ============== END OF LOAD BALANCING =============== 939.496 LDB: =============== DONE WITH MIGRATION ================ 939.498 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 939.886 LDB: Largest compute 1840 load 0.060870 is 18.3% of average load 0.332599 LDB: Average compute 0.011347 is 3.4% of average load 0.332599 LDB: TIME 939.889 LOAD: AVG 0.332599 MAX 0.369955 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 939.891 LOAD: AVG 0.332599 MAX 0.369955 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3876.62 MB LDB: TIME 939.899 LOAD: AVG 0.332599 MAX 0.350505 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 939.901 LDB: =============== DONE WITH MIGRATION ================ 939.903 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 -516.039 222.109 -259.782 222.109 -117.593 -85.6163 -259.782 -85.6163 -661.97 GPRESSURE: 98000 -422.102 271.43 -205.94 124.283 -185.042 5.02925 -216.032 -56.5289 -635.224 PRESSAVG: 98000 -9.11838 -40.8632 24.8416 -40.8632 52.3698 -15.0165 24.8416 -15.0165 -13.7719 GPRESSAVG: 98000 -9.80293 -40.0532 24.7371 -40.079 50.4439 -17.9913 26.3017 -13.4271 -15.226 TIMING: 98000 CPU: 940.564, 0.00970188/step Wall: 940.564, 0.00970188/step, 0.00538993 hours remaining, 3876.617188 MB of memory in use. ENERGY: 98000 1926.5755 10508.5604 6915.0958 108.2471 -81166.2173 281.4390 0.0000 0.0000 24405.3640 -37020.9355 310.1465 -61426.2995 -36916.9050 310.4831 -431.8673 -414.1226 349762.0241 9.8265 8.4716 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 66.0079 114.663 168.732 114.663 -114.243 -160.041 168.732 -160.041 221.476 GPRESSURE: 98500 146.734 -64.1735 -26.4103 132.073 -197.298 -59.7699 -29.3459 -192.166 352.823 PRESSAVG: 98500 -40.1128 2.95778 7.22783 2.95778 -36.4203 32.6322 7.22783 32.6322 -4.46264 GPRESSAVG: 98500 -40.614 3.01869 5.60351 2.27277 -37.8204 32.4435 10.0931 31.455 -5.58161 TIMING: 98500 CPU: 945.321, 0.00951318/step Wall: 945.321, 0.00951318/step, 0.00396383 hours remaining, 3876.617188 MB of memory in use. ENERGY: 98500 1905.5545 10370.3715 6911.2244 95.6913 -81379.4366 599.5409 0.0000 0.0000 24419.8393 -37077.2147 310.3305 -61497.0540 -36859.5361 309.5497 57.7470 100.7529 350110.8109 -26.9986 -28.0053 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 155.663 96.8889 123.598 96.8889 288.598 -407.169 123.598 -407.169 226.659 GPRESSURE: 99000 165.714 74.5516 136.89 42.7761 379.163 -271.429 222.779 -440.247 222.634 PRESSAVG: 99000 83.7229 7.76219 -18.4114 7.76219 23.8161 2.37467 -18.4114 2.37467 9.58796 GPRESSAVG: 99000 82.8113 6.4105 -17.3931 10.8635 23.0932 4.83132 -19.3158 1.62407 10.1277 TIMING: 99000 CPU: 950.105, 0.00956878/step Wall: 950.105, 0.00956877/step, 0.00265799 hours remaining, 3876.617188 MB of memory in use. ENERGY: 99000 1951.0633 10411.6153 6958.9710 90.8372 -81483.0393 705.9838 0.0000 0.0000 24163.5312 -37201.0376 307.0733 -61364.5688 -37085.7991 309.9618 223.6397 255.8370 348434.9217 39.0423 38.6774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 954.858 LDB: ============== END OF LOAD BALANCING =============== 954.858 LDB: =============== DONE WITH MIGRATION ================ 954.859 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 955.241 LDB: Largest compute 3350 load 0.054751 is 16.5% of average load 0.332729 LDB: Average compute 0.011412 is 3.4% of average load 0.332729 LDB: TIME 955.244 LOAD: AVG 0.332729 MAX 0.368974 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3876.62 MB LDB: TIME 955.246 LOAD: AVG 0.332729 MAX 0.368974 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3876.62 MB LDB: TIME 955.251 LOAD: AVG 0.332729 MAX 0.350786 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3876.62 MB LDB: ============== END OF LOAD BALANCING =============== 955.253 LDB: =============== DONE WITH MIGRATION ================ 955.255 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 -62.2543 59.6561 49.6113 59.6561 -526.123 -196.177 49.6113 -196.177 -172.798 GPRESSURE: 99500 49.973 29.1766 -64.7662 55.6622 -414.338 -184.2 222.398 -51.6828 -287.312 PRESSAVG: 99500 47.1314 -25.4132 0.0362204 -25.4132 -105.424 47.0325 0.0362204 47.0325 18.4537 GPRESSAVG: 99500 45.7701 -26.3251 -1.20931 -24.628 -104.203 47.3438 1.51279 48.1394 19.7653 TIMING: 99500 CPU: 954.909, 0.00960801/step Wall: 954.909, 0.00960801/step, 0.00133445 hours remaining, 3876.617188 MB of memory in use. ENERGY: 99500 1870.7266 10464.6839 6943.0759 103.6022 -81472.9822 354.7569 0.0000 0.0000 24441.1502 -37294.9865 310.6013 -61736.1368 -37039.3676 307.9346 -253.7249 -217.2256 348549.0750 -13.2797 -12.8893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 559.907 309.281 -222.683 309.281 473.113 383.511 -222.683 383.511 38.0689 GPRESSURE: 100000 545.07 340.01 -315.958 314.477 420.051 141.128 -56.6897 260.919 155.645 PRESSAVG: 100000 -65.1717 28.7796 22.9481 28.7796 -36.9724 28.5256 22.9481 28.5256 0.687307 GPRESSAVG: 100000 -65.683 28.1319 23.2296 31.0425 -36.763 28.8522 22.2364 26.9431 0.420886 TIMING: 100000 CPU: 959.726, 0.00963288/step Wall: 959.726, 0.00963288/step, 0 hours remaining, 3876.617188 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 1905.0468 10343.0487 6995.7058 97.7880 -81509.7354 639.3573 0.0000 0.0000 24717.3839 -36811.4048 314.1117 -61528.7887 -36497.7876 309.4091 357.0298 373.5889 349675.4421 -33.8190 -34.0084 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: 961.885742 CPUTime: 961.885742 Memory: 3876.617188 MB End of program Application 6228155 resources: utime ~122726s, stime ~456s, Rss ~47180, inblocks ~112799, outblocks ~1046353