Charm++> Running on MPI version: 2.2 Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) Charm++> Running on non-SMP mode Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 4 unique compute nodes (32-way SMP). Info: NAMD 2.9 for CRAY-XT-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60400 for mpi-crayxt Info: Built Wed May 16 12:35:33 CEST 2012 by eithor on hexagon-2 Info: 1 NAMD 2.9 CRAY-XT-MPI 128 nid01295 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0795631 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil3.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_D301L_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil2.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 74.7616 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil3.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil3.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil3 Info: RESTART FILENAME equil3 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 5.06485e-05 -0.000612814 -4.6448e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1395852141 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil2.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.04188 Info: TIME FOR READING PDB FILE: 0.108649 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71220 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 1.00796 g/cm^3 Info: ATOM DENSITY = 0.103862 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.444 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000500917 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.193117 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.000451803 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000204086 s, 3322.04 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.0583761 0.00359045 -0.0342147 Info: LARGEST PATCH (54) HAS 423 ATOMS Info: Startup phase 4 took 0.023808 s, 3327.12 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 0.00694513 s, 3327.12 MB of memory in use Info: Startup phase 6 took 0.00579596 s, 3327.12 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0113709 s, 3327.12 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 0.00934505 s, 3327.12 MB of memory in use Info: Startup phase 9 took 0.000268936 s, 3327.12 MB of memory in use Info: Startup phase 10 took 7.9155e-05 s, 3327.12 MB of memory in use Info: Finished startup at 1.69589 s, 3327.12 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 125.501 -283.999 -139.444 -283.999 -711.217 279.186 -139.444 279.186 188.093 GPRESSURE: 0 14.088 -218.757 -120.053 -83.3899 -564.968 232.14 -161.202 269.241 189.624 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1850.4768 10397.0270 6824.4968 87.1933 -67653.8545 -599.7880 0.0000 0.0000 21967.3994 -27127.0491 310.4324 -49094.4486 -26952.4322 310.4324 -132.5413 -120.4187 311048.7251 -132.5413 -120.4187 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.81276 LDB: ============== END OF LOAD BALANCING =============== 1.81308 LDB: =============== DONE WITH MIGRATION ================ 1.81404 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.21234 LDB: Largest compute 322 load 0.094400 is 40.5% of average load 0.233329 LDB: Average compute 0.009717 is 4.2% of average load 0.233329 LDB: Partitioning computes with target load 0.023333 LDB: Partitioning compute 152 with load 0.050355 by 3 LDB: Partitioning compute 1664 with load 0.076987 by 4 LDB: Partitioning compute 1668 with load 0.025289 by 2 LDB: Partitioning compute 1678 with load 0.027237 by 2 LDB: Partitioning compute 96 with load 0.055424 by 3 LDB: Partitioning compute 432 with load 0.082015 by 4 LDB: Partitioning compute 436 with load 0.024782 by 2 LDB: Partitioning compute 446 with load 0.034369 by 2 LDB: Partitioning compute 116 with load 0.047318 by 3 LDB: Partitioning compute 872 with load 0.081777 by 4 LDB: Partitioning compute 876 with load 0.025303 by 2 LDB: Partitioning compute 159 with load 0.051288 by 3 LDB: Partitioning compute 1818 with load 0.083266 by 4 LDB: Partitioning compute 1822 with load 0.024728 by 2 LDB: Partitioning compute 1832 with load 0.025888 by 2 LDB: Partitioning compute 148 with load 0.050750 by 3 LDB: Partitioning compute 1576 with load 0.076294 by 4 LDB: Partitioning compute 1580 with load 0.023375 by 2 LDB: Partitioning compute 1590 with load 0.025437 by 2 LDB: Partitioning compute 102 with load 0.051065 by 3 LDB: Partitioning compute 564 with load 0.081896 by 4 LDB: Partitioning compute 578 with load 0.030782 by 2 LDB: Partitioning compute 117 with load 0.052374 by 3 LDB: Partitioning compute 894 with load 0.076807 by 4 LDB: Partitioning compute 908 with load 0.028063 by 2 LDB: Partitioning compute 107 with load 0.060835 by 3 LDB: Partitioning compute 674 with load 0.086587 by 4 LDB: Partitioning compute 678 with load 0.025635 by 2 LDB: Partitioning compute 688 with load 0.031028 by 2 LDB: Partitioning compute 165 with load 0.052402 by 3 LDB: Partitioning compute 1950 with load 0.074903 by 4 LDB: Partitioning compute 1964 with load 0.026634 by 2 LDB: Partitioning compute 103 with load 0.051913 by 3 LDB: Partitioning compute 586 with load 0.068099 by 3 LDB: Partitioning compute 600 with load 0.029153 by 2 LDB: Partitioning compute 89 with load 0.051219 by 3 LDB: Partitioning compute 278 with load 0.070315 by 4 LDB: Partitioning compute 292 with load 0.028464 by 2 LDB: Partitioning compute 87 with load 0.049039 by 3 LDB: Partitioning compute 234 with load 0.071750 by 4 LDB: Partitioning compute 248 with load 0.030923 by 2 LDB: Partitioning compute 128 with load 0.050386 by 3 LDB: Partitioning compute 1136 with load 0.072625 by 4 LDB: Partitioning compute 1150 with load 0.031706 by 2 LDB: Partitioning compute 110 with load 0.043993 by 2 LDB: Partitioning compute 740 with load 0.066240 by 3 LDB: Partitioning compute 112 with load 0.049165 by 3 LDB: Partitioning compute 784 with load 0.070838 by 4 LDB: Partitioning compute 788 with load 0.024243 by 2 LDB: Partitioning compute 111 with load 0.048849 by 3 LDB: Partitioning compute 762 with load 0.065055 by 3 LDB: Partitioning compute 776 with load 0.026603 by 2 LDB: Partitioning compute 131 with load 0.049118 by 3 LDB: Partitioning compute 1202 with load 0.072990 by 4 LDB: Partitioning compute 1206 with load 0.023404 by 2 LDB: Partitioning compute 1216 with load 0.025916 by 2 LDB: Partitioning compute 139 with load 0.043964 by 2 LDB: Partitioning compute 1378 with load 0.069470 by 3 LDB: Partitioning compute 1392 with load 0.028556 by 2 LDB: Partitioning compute 120 with load 0.053888 by 3 LDB: Partitioning compute 960 with load 0.086183 by 4 LDB: Partitioning compute 974 with load 0.025899 by 2 LDB: Partitioning compute 136 with load 0.053661 by 3 LDB: Partitioning compute 1312 with load 0.067202 by 3 LDB: Partitioning compute 1326 with load 0.029801 by 2 LDB: Partitioning compute 138 with load 0.060496 by 3 LDB: Partitioning compute 1356 with load 0.077548 by 4 LDB: Partitioning compute 1360 with load 0.028891 by 2 LDB: Partitioning compute 1370 with load 0.033434 by 2 LDB: Partitioning compute 157 with load 0.049447 by 3 LDB: Partitioning compute 1774 with load 0.071084 by 4 LDB: Partitioning compute 1778 with load 0.023712 by 2 LDB: Partitioning compute 1788 with load 0.025984 by 2 LDB: Partitioning compute 104 with load 0.048473 by 3 LDB: Partitioning compute 608 with load 0.075852 by 4 LDB: Partitioning compute 612 with load 0.026687 by 2 LDB: Partitioning compute 622 with load 0.030863 by 2 LDB: Partitioning compute 101 with load 0.054673 by 3 LDB: Partitioning compute 542 with load 0.081064 by 4 LDB: Partitioning compute 546 with load 0.023415 by 2 LDB: Partitioning compute 556 with load 0.030831 by 2 LDB: Partitioning compute 141 with load 0.049925 by 3 LDB: Partitioning compute 1422 with load 0.075243 by 4 LDB: Partitioning compute 1436 with load 0.033413 by 2 LDB: Partitioning compute 122 with load 0.050658 by 3 LDB: Partitioning compute 1004 with load 0.085611 by 4 LDB: Partitioning compute 1008 with load 0.026678 by 2 LDB: Partitioning compute 1018 with load 0.027291 by 2 LDB: Partitioning compute 162 with load 0.051557 by 3 LDB: Partitioning compute 1884 with load 0.071567 by 4 LDB: Partitioning compute 143 with load 0.051099 by 3 LDB: Partitioning compute 1466 with load 0.066789 by 3 LDB: Partitioning compute 1480 with load 0.030168 by 2 LDB: Partitioning compute 134 with load 0.042339 by 2 LDB: Partitioning compute 1268 with load 0.069818 by 3 LDB: Partitioning compute 1282 with load 0.025042 by 2 LDB: Partitioning compute 164 with load 0.062255 by 3 LDB: Partitioning compute 1928 with load 0.087549 by 4 LDB: Partitioning compute 1932 with load 0.024070 by 2 LDB: Partitioning compute 1942 with load 0.030251 by 2 LDB: Partitioning compute 94 with load 0.053579 by 3 LDB: Partitioning compute 388 with load 0.076495 by 4 LDB: Partitioning compute 402 with load 0.029744 by 2 LDB: Partitioning compute 88 with load 0.054639 by 3 LDB: Partitioning compute 256 with load 0.084657 by 4 LDB: Partitioning compute 260 with load 0.029235 by 2 LDB: Partitioning compute 270 with load 0.032624 by 2 LDB: Partitioning compute 108 with load 0.054456 by 3 LDB: Partitioning compute 696 with load 0.082440 by 4 LDB: Partitioning compute 700 with load 0.025460 by 2 LDB: Partitioning compute 710 with load 0.023638 by 2 LDB: Partitioning compute 109 with load 0.049648 by 3 LDB: Partitioning compute 718 with load 0.065571 by 3 LDB: Partitioning compute 732 with load 0.026017 by 2 LDB: Partitioning compute 90 with load 0.049937 by 3 LDB: Partitioning compute 300 with load 0.070836 by 4 LDB: Partitioning compute 314 with load 0.030734 by 2 LDB: Partitioning compute 149 with load 0.060705 by 3 LDB: Partitioning compute 1598 with load 0.083637 by 4 LDB: Partitioning compute 1602 with load 0.024204 by 2 LDB: Partitioning compute 1612 with load 0.028787 by 2 LDB: Partitioning compute 130 with load 0.054137 by 3 LDB: Partitioning compute 1180 with load 0.075694 by 4 LDB: Partitioning compute 1194 with load 0.028330 by 2 LDB: Partitioning compute 125 with load 0.047355 by 3 LDB: Partitioning compute 1070 with load 0.071404 by 4 LDB: Partitioning compute 1084 with load 0.023734 by 2 LDB: Partitioning compute 151 with load 0.044538 by 2 LDB: Partitioning compute 1642 with load 0.067147 by 3 LDB: Partitioning compute 1656 with load 0.023495 by 2 LDB: Partitioning compute 114 with load 0.054772 by 3 LDB: Partitioning compute 828 with load 0.073133 by 4 LDB: Partitioning compute 842 with load 0.024391 by 2 LDB: Partitioning compute 95 with load 0.056431 by 3 LDB: Partitioning compute 410 with load 0.086959 by 4 LDB: Partitioning compute 414 with load 0.024823 by 2 LDB: Partitioning compute 424 with load 0.030138 by 2 LDB: Partitioning compute 166 with load 0.049490 by 3 LDB: Partitioning compute 1972 with load 0.069683 by 3 LDB: Partitioning compute 1986 with load 0.024472 by 2 LDB: Partitioning compute 137 with load 0.039934 by 2 LDB: Partitioning compute 1334 with load 0.069424 by 3 LDB: Partitioning compute 1348 with load 0.026686 by 2 LDB: Partitioning compute 146 with load 0.051006 by 3 LDB: Partitioning compute 1532 with load 0.075248 by 4 LDB: Partitioning compute 1536 with load 0.023429 by 2 LDB: Partitioning compute 1546 with load 0.031252 by 2 LDB: Partitioning compute 158 with load 0.055263 by 3 LDB: Partitioning compute 1796 with load 0.079630 by 4 LDB: Partitioning compute 1800 with load 0.023521 by 2 LDB: Partitioning compute 1810 with load 0.027850 by 2 LDB: Partitioning compute 93 with load 0.054101 by 3 LDB: Partitioning compute 366 with load 0.081335 by 4 LDB: Partitioning compute 380 with load 0.034801 by 2 LDB: Partitioning compute 123 with load 0.052802 by 3 LDB: Partitioning compute 1026 with load 0.074242 by 4 LDB: Partitioning compute 1040 with load 0.025016 by 2 LDB: Partitioning compute 145 with load 0.048265 by 3 LDB: Partitioning compute 1510 with load 0.081958 by 4 LDB: Partitioning compute 1524 with load 0.031993 by 2 LDB: Partitioning compute 144 with load 0.047835 by 3 LDB: Partitioning compute 1488 with load 0.077874 by 4 LDB: Partitioning compute 1502 with load 0.031224 by 2 LDB: Partitioning compute 126 with load 0.047188 by 3 LDB: Partitioning compute 1092 with load 0.069947 by 3 LDB: Partitioning compute 1096 with load 0.023659 by 2 LDB: Partitioning compute 1106 with load 0.030290 by 2 LDB: Partitioning compute 105 with load 0.046488 by 2 LDB: Partitioning compute 630 with load 0.076288 by 4 LDB: Partitioning compute 644 with load 0.025376 by 2 LDB: Partitioning compute 86 with load 0.054663 by 3 LDB: Partitioning compute 212 with load 0.079032 by 4 LDB: Partitioning compute 216 with load 0.024715 by 2 LDB: Partitioning compute 226 with load 0.033406 by 2 LDB: Partitioning compute 156 with load 0.051307 by 3 LDB: Partitioning compute 1752 with load 0.074143 by 4 LDB: Partitioning compute 142 with load 0.049955 by 3 LDB: Partitioning compute 1444 with load 0.070759 by 4 LDB: Partitioning compute 1458 with load 0.029537 by 2 LDB: Partitioning compute 163 with load 0.048825 by 3 LDB: Partitioning compute 1906 with load 0.076108 by 4 LDB: Partitioning compute 1920 with load 0.023556 by 2 LDB: Partitioning compute 160 with load 0.058507 by 3 LDB: Partitioning compute 1840 with load 0.082399 by 4 LDB: Partitioning compute 1854 with load 0.029343 by 2 LDB: Partitioning compute 167 with load 0.046391 by 2 LDB: Partitioning compute 1994 with load 0.069092 by 3 LDB: Partitioning compute 150 with load 0.046492 by 2 LDB: Partitioning compute 1620 with load 0.063747 by 3 LDB: Partitioning compute 1634 with load 0.023586 by 2 LDB: Partitioning compute 118 with load 0.054466 by 3 LDB: Partitioning compute 916 with load 0.075760 by 4 LDB: Partitioning compute 124 with load 0.056838 by 3 LDB: Partitioning compute 1048 with load 0.084911 by 4 LDB: Partitioning compute 1052 with load 0.027728 by 2 LDB: Partitioning compute 1062 with load 0.027785 by 2 LDB: Partitioning compute 147 with load 0.059311 by 3 LDB: Partitioning compute 1554 with load 0.086545 by 4 LDB: Partitioning compute 1558 with load 0.023653 by 2 LDB: Partitioning compute 1568 with load 0.026520 by 2 LDB: Partitioning compute 129 with load 0.052751 by 3 LDB: Partitioning compute 1158 with load 0.083570 by 4 LDB: Partitioning compute 1172 with load 0.029244 by 2 LDB: Partitioning compute 135 with load 0.054580 by 3 LDB: Partitioning compute 1290 with load 0.076210 by 4 LDB: Partitioning compute 1304 with load 0.032106 by 2 LDB: Partitioning compute 115 with load 0.052154 by 3 LDB: Partitioning compute 850 with load 0.068452 by 3 LDB: Partitioning compute 854 with load 0.023558 by 2 LDB: Partitioning compute 864 with load 0.026763 by 2 LDB: Partitioning compute 132 with load 0.056139 by 3 LDB: Partitioning compute 1224 with load 0.081051 by 4 LDB: Partitioning compute 1228 with load 0.024166 by 2 LDB: Partitioning compute 1238 with load 0.032830 by 2 LDB: Partitioning compute 97 with load 0.050297 by 3 LDB: Partitioning compute 454 with load 0.077832 by 4 LDB: Partitioning compute 468 with load 0.031333 by 2 LDB: Partitioning compute 121 with load 0.057224 by 3 LDB: Partitioning compute 982 with load 0.080623 by 4 LDB: Partitioning compute 986 with load 0.025103 by 2 LDB: Partitioning compute 996 with load 0.027518 by 2 LDB: Partitioning compute 153 with load 0.053321 by 3 LDB: Partitioning compute 1686 with load 0.083406 by 4 LDB: Partitioning compute 1690 with load 0.025572 by 2 LDB: Partitioning compute 1700 with load 0.028460 by 2 LDB: Partitioning compute 100 with load 0.052901 by 3 LDB: Partitioning compute 520 with load 0.078142 by 4 LDB: Partitioning compute 524 with load 0.023826 by 2 LDB: Partitioning compute 534 with load 0.034702 by 2 LDB: Partitioning compute 91 with load 0.058225 by 3 LDB: Partitioning compute 322 with load 0.094400 by 5 LDB: Partitioning compute 326 with load 0.025161 by 2 LDB: Partitioning compute 336 with load 0.033750 by 2 LDB: Partitioning compute 113 with load 0.058268 by 3 LDB: Partitioning compute 806 with load 0.093257 by 4 LDB: Partitioning compute 810 with load 0.024796 by 2 LDB: Partitioning compute 820 with load 0.025408 by 2 LDB: Partitioning compute 84 with load 0.051101 by 3 LDB: Partitioning compute 168 with load 0.084392 by 4 LDB: Partitioning compute 172 with load 0.023929 by 2 LDB: Partitioning compute 182 with load 0.029731 by 2 LDB: Partitioning compute 99 with load 0.042092 by 2 LDB: Partitioning compute 498 with load 0.066973 by 3 LDB: Partitioning compute 512 with load 0.029002 by 2 LDB: Partitioning compute 155 with load 0.055637 by 3 LDB: Partitioning compute 1730 with load 0.072740 by 4 LDB: Partitioning compute 1744 with load 0.029489 by 2 LDB: Partitioning compute 92 with load 0.061773 by 3 LDB: Partitioning compute 344 with load 0.091840 by 4 LDB: Partitioning compute 358 with load 0.036518 by 2 LDB: Partitioning compute 98 with load 0.047970 by 3 LDB: Partitioning compute 476 with load 0.065460 by 3 LDB: Partitioning compute 490 with load 0.028609 by 2 LDB: Partitioning compute 140 with load 0.055475 by 3 LDB: Partitioning compute 1400 with load 0.073612 by 4 LDB: Partitioning compute 1414 with load 0.027577 by 2 LDB: Partitioning compute 106 with load 0.046120 by 2 LDB: Partitioning compute 652 with load 0.072880 by 4 LDB: Partitioning compute 656 with load 0.023628 by 2 LDB: Partitioning compute 666 with load 0.024352 by 2 LDB: Partitioning compute 127 with load 0.047780 by 3 LDB: Partitioning compute 1114 with load 0.063873 by 3 LDB: Partitioning compute 1128 with load 0.028324 by 2 LDB: Partitioning compute 119 with load 0.051247 by 3 LDB: Partitioning compute 938 with load 0.069279 by 3 LDB: Partitioning compute 952 with load 0.026018 by 2 LDB: Partitioning compute 85 with load 0.055696 by 3 LDB: Partitioning compute 190 with load 0.086336 by 4 LDB: Partitioning compute 194 with load 0.028711 by 2 LDB: Partitioning compute 204 with load 0.031185 by 2 LDB: Partitioning compute 133 with load 0.052994 by 3 LDB: Partitioning compute 1246 with load 0.075629 by 4 LDB: Partitioning compute 1250 with load 0.024704 by 2 LDB: Partitioning compute 1260 with load 0.031185 by 2 LDB: Partitioning compute 161 with load 0.055254 by 3 LDB: Partitioning compute 1862 with load 0.081409 by 4 LDB: Partitioning compute 1866 with load 0.024517 by 2 LDB: Partitioning compute 1876 with load 0.027783 by 2 LDB: Partitioning compute 154 with load 0.048344 by 3 LDB: Partitioning compute 1708 with load 0.080546 by 4 LDB: Partitioning compute 1712 with load 0.023665 by 2 LDB: Partitioning compute 1722 with load 0.025050 by 2 LDB: Increased migratable compute count from 2352 to 2858 LDB: Largest unpartitionable compute is 0.016360 LDB: ============== END OF LOAD BALANCING =============== 2.21708 LDB: =============== DONE WITH MIGRATION ================ 2.22219 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0124403 s/step 0.0719926 days/ns 3327.12 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.3242 LDB: ============== END OF LOAD BALANCING =============== 2.32434 LDB: =============== DONE WITH MIGRATION ================ 2.32532 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.72497 LDB: Largest compute 1898 load 0.024641 is 10.6% of average load 0.232194 LDB: Average compute 0.007939 is 3.4% of average load 0.232194 LDB: TIME 2.72799 LOAD: AVG 0.232194 MAX 0.39783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.12 MB LDB: TIME 2.73722 LOAD: AVG 0.232194 MAX 0.278261 PROXIES: TOTAL 1022 MAXPE 17 MAXPATCH 15 TorusLB MEM: 3327.12 MB LDB: ============== END OF LOAD BALANCING =============== 2.74573 LDB: =============== DONE WITH MIGRATION ================ 2.75033 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0124143 s/step 0.0718418 days/ns 3339.12 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.12346 LDB: Largest compute 2898 load 0.035752 is 12.1% of average load 0.296111 LDB: Average compute 0.010311 is 3.5% of average load 0.296111 LDB: TIME 3.12563 LOAD: AVG 0.296111 MAX 0.371808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3351.12 MB LDB: TIME 3.1277 LOAD: AVG 0.296111 MAX 0.371808 PROXIES: TOTAL 1022 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3351.12 MB LDB: TIME 3.1706 LOAD: AVG 0.296111 MAX 0.312333 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3351.12 MB LDB: ============== END OF LOAD BALANCING =============== 3.17514 LDB: =============== DONE WITH MIGRATION ================ 3.17829 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00933485 s/step 0.0540211 days/ns 3369.12 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.53668 LDB: Largest compute 2898 load 0.036102 is 12.0% of average load 0.301036 LDB: Average compute 0.010401 is 3.5% of average load 0.301036 LDB: TIME 3.53967 LOAD: AVG 0.301036 MAX 0.341343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3375.12 MB LDB: TIME 3.54108 LOAD: AVG 0.301036 MAX 0.341343 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3375.12 MB LDB: TIME 3.55098 LOAD: AVG 0.301036 MAX 0.317441 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3375.12 MB LDB: ============== END OF LOAD BALANCING =============== 3.5529 LDB: =============== DONE WITH MIGRATION ================ 3.55584 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00887795 s/step 0.051377 days/ns 3381.12 MB memory Info: Benchmark time: 128 CPUs 0.00857075 s/step 0.0495993 days/ns 3387.12 MB memory Info: Benchmark time: 128 CPUs 0.00846443 s/step 0.0489839 days/ns 3393.12 MB memory REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 352.779 96.4542 378.862 96.4542 327.492 32.2057 378.862 32.2057 -91.146 GPRESSURE: 500 297.485 194.585 299.213 114.867 238.069 25.4397 370.038 -138.914 65.9403 PRESSAVG: 500 -17.7906 26.1663 -7.14865 26.1663 -0.384383 -40.5291 -7.14865 -40.5291 6.06687 GPRESSAVG: 500 -16.5983 25.2143 -7.41717 22.7866 -2.62747 -41.2481 -7.15678 -36.9751 8.3378 TIMING: 500 CPU: 4.80397, 0.00951247/step Wall: 4.80397, 0.00951247/step, 0.262914 hours remaining, 3526.593750 MB of memory in use. ENERGY: 500 1846.8048 10330.8046 6936.8748 90.1675 -67941.3311 -603.5876 0.0000 0.0000 21878.1626 -27462.1043 309.1714 -49340.2670 -27414.5083 310.9383 196.3751 200.4983 309710.4167 -4.0360 -3.6293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 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, 3526.594 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.005 seconds, 3526.594 MB of memory in use 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, 3563.266 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, 3563.266 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 324.838 -331.896 162.915 -331.896 -214.014 79.779 162.915 79.779 416.271 GPRESSURE: 1000 257.496 -232.454 179.98 -214.008 -161.947 50.876 25.4697 68.7487 464.071 PRESSAVG: 1000 7.748 5.36824 7.82432 5.36824 -0.694758 -10.7991 7.82432 -10.7991 -10.4659 GPRESSAVG: 1000 7.00562 5.47516 8.29936 7.06333 0.318947 -10.9241 7.91969 -9.56742 -9.65406 TIMING: 1000 CPU: 9.08885, 0.00856977/step Wall: 9.08885, 0.00856977/step, 0.235669 hours remaining, 3563.265625 MB of memory in use. ENERGY: 1000 1879.5141 10294.8356 6893.2851 83.8104 -68119.6040 -539.2983 0.0000 0.0000 22258.6724 -27248.7847 314.5485 -49507.4571 -26920.1860 309.7651 175.6983 186.5402 309811.8404 -1.1375 -0.7765 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 0.013 seconds, 3599.266 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.002 seconds, 3599.266 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -661.28 258.471 -524.424 258.471 -636.861 -132.608 -524.424 -132.608 -575.865 GPRESSURE: 1500 -688.604 359.546 -434.754 194.708 -586.263 -106.021 -353.813 -229.963 -564.513 PRESSAVG: 1500 -1.42518 -23.9125 -17.275 -23.9125 9.59346 -71.3652 -17.275 -71.3652 15.7503 GPRESSAVG: 1500 -1.86817 -24.107 -17.7873 -23.6333 6.90131 -68.9983 -15.4982 -72.2005 14.7382 TIMING: 1500 CPU: 13.3527, 0.0085277/step Wall: 13.3527, 0.0085277/step, 0.233327 hours remaining, 3599.265625 MB of memory in use. ENERGY: 1500 1887.8797 10352.2005 6900.8056 81.7753 -68091.5891 -672.0786 0.0000 0.0000 21825.2158 -27715.7908 308.4231 -49541.0065 -27597.6933 310.3980 -624.6687 -613.1267 309084.9708 7.9728 6.5905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.9162 LDB: ============== END OF LOAD BALANCING =============== 16.9164 LDB: =============== DONE WITH MIGRATION ================ 16.9174 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.2571 LDB: Largest compute 2960 load 0.038413 is 13.0% of average load 0.296086 LDB: Average compute 0.010169 is 3.4% of average load 0.296086 LDB: TIME 17.2601 LOAD: AVG 0.296086 MAX 0.334976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3599.27 MB LDB: TIME 17.2617 LOAD: AVG 0.296086 MAX 0.334976 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3599.27 MB LDB: TIME 17.2686 LOAD: AVG 0.296086 MAX 0.31228 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3599.27 MB LDB: ============== END OF LOAD BALANCING =============== 17.2712 LDB: =============== DONE WITH MIGRATION ================ 17.2733 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3623.266 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, 3623.266 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -392.905 -21.2625 94.1937 -21.2625 -539.945 140.459 94.1937 140.459 -530.235 GPRESSURE: 2000 -222.608 -109.91 -37.3898 44.742 -730.703 4.40881 200.055 136.295 -400.048 PRESSAVG: 2000 -4.9853 31.2189 -32.498 31.2189 6.36629 -19.4828 -32.498 -19.4828 6.15641 GPRESSAVG: 2000 -3.38969 32.2804 -34.2 27.5545 6.00428 -18.8845 -34.9385 -19.2028 6.03502 TIMING: 2000 CPU: 17.6104, 0.00851538/step Wall: 17.6104, 0.00851538/step, 0.231807 hours remaining, 3623.265625 MB of memory in use. ENERGY: 2000 1907.1068 10384.5473 6851.3893 88.1377 -67909.7230 -657.9917 0.0000 0.0000 22058.3707 -27278.1628 311.7180 -49336.5335 -26917.1366 308.6179 -487.6951 -451.1195 310925.8098 2.5125 2.8832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3635.266 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, 3635.266 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -118.485 315.3 314.207 315.3 -259.163 -74.8862 314.207 -74.8862 133.017 GPRESSURE: 2500 -73.0158 211.369 275.296 309.097 -293.528 -184.596 313.513 47.835 148.439 PRESSAVG: 2500 -0.219062 33.3301 13.9009 33.3301 3.83806 -42.8302 13.9009 -42.8302 11.3131 GPRESSAVG: 2500 -1.81845 34.1731 15.9606 33.7929 4.01512 -42.0841 13.4813 -43.0154 11.5464 TIMING: 2500 CPU: 21.7861, 0.00835136/step Wall: 21.7861, 0.00835136/step, 0.226183 hours remaining, 3635.265625 MB of memory in use. ENERGY: 2500 1903.4948 10410.9551 6842.0372 91.0893 -67824.8031 -577.9142 0.0000 0.0000 21787.2705 -27367.8706 307.8869 -49155.1411 -27288.4383 310.4803 -81.5436 -72.7017 310338.3976 4.9774 4.5810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.009 seconds, 3635.266 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 -363.111 112.099 175.633 112.099 163.956 -501.45 175.633 -501.45 -472.619 GPRESSURE: 3000 -144.558 61.6151 88.6419 99.0737 58.122 -635.203 342.691 -288.06 -469.911 PRESSAVG: 3000 11.6601 11.5397 33.7257 11.5397 -4.8075 -49.0377 33.7257 -49.0377 0.270983 GPRESSAVG: 3000 10.7921 10.7576 33.7592 12.5138 -5.86515 -52.5198 33.9025 -49.6734 1.55544 TIMING: 3000 CPU: 25.9702, 0.00836833/step Wall: 25.9702, 0.00836833/step, 0.22548 hours remaining, 3635.265625 MB of memory in use. ENERGY: 3000 1884.3390 10243.3475 6835.7563 78.5612 -67771.4650 -576.8623 0.0000 0.0000 21822.3979 -27483.9255 308.3833 -49306.3234 -27382.2555 309.4090 -223.9245 -185.4491 311009.5791 2.3745 2.1608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.3219 LDB: ============== END OF LOAD BALANCING =============== 30.3221 LDB: =============== DONE WITH MIGRATION ================ 30.3237 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.6595 LDB: Largest compute 2898 load 0.038970 is 13.2% of average load 0.295048 LDB: Average compute 0.010104 is 3.4% of average load 0.295048 LDB: TIME 30.6618 LOAD: AVG 0.295048 MAX 0.327008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3635.27 MB LDB: TIME 30.6642 LOAD: AVG 0.295048 MAX 0.327008 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3635.27 MB LDB: TIME 30.6701 LOAD: AVG 0.295048 MAX 0.311196 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3635.27 MB LDB: ============== END OF LOAD BALANCING =============== 30.6725 LDB: =============== DONE WITH MIGRATION ================ 30.6753 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 0.006 seconds, 3641.266 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 34.515 7.25293 22.1059 7.25293 795.053 -71.8648 22.1059 -71.8648 581.861 GPRESSURE: 3500 82.8509 -151.351 87.2044 -105.958 893.83 -72.9674 88.1012 -192.125 522.868 PRESSAVG: 3500 -3.54895 62.6037 48.0151 62.6037 7.11314 -13.7849 48.0151 -13.7849 0.892354 GPRESSAVG: 3500 -3.42097 63.9118 49.7113 60.9751 7.90846 -13.6331 47.0472 -14.1137 1.70608 TIMING: 3500 CPU: 30.1867, 0.00843303/step Wall: 30.1867, 0.00843303/step, 0.226052 hours remaining, 3641.265625 MB of memory in use. ENERGY: 3500 1901.1502 10461.5230 6826.6444 74.5404 -68152.2138 -327.6075 0.0000 0.0000 22129.9977 -27085.9656 312.7302 -49215.9633 -26796.3036 309.4143 470.4766 499.8496 310609.8013 1.4855 2.0645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.004 seconds, 3659.266 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 298.973 -161.418 77.1984 -161.418 2.85599 184.626 77.1984 184.626 -422.843 GPRESSURE: 4000 132.074 -140.129 157.686 -262.261 207.734 204.253 305.989 -35.8131 -407.944 PRESSAVG: 4000 20.5303 25.6506 10.9714 25.6506 1.86551 34.103 10.9714 34.103 20.801 GPRESSAVG: 4000 19.8981 26.0617 9.3009 22.9145 0.724862 34.0207 11.0479 33.0281 20.8288 TIMING: 4000 CPU: 34.4006, 0.00842778/step Wall: 34.4006, 0.00842778/step, 0.224741 hours remaining, 3659.265625 MB of memory in use. ENERGY: 4000 1890.9568 10365.8058 6889.0566 76.3517 -67750.8228 -768.0526 0.0000 0.0000 21918.2982 -27378.4064 309.7385 -49296.7046 -27232.4646 311.5122 -40.3382 -22.7121 309889.8246 14.3989 13.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 161.605 158.523 -56.8026 158.523 157.391 -51.4569 -56.8026 -51.4569 261.35 GPRESSURE: 4500 126.485 -247.944 85.1854 307.34 182.642 -55.3536 166.223 112.942 218.876 PRESSAVG: 4500 14.6229 -1.01736 12.8572 -1.01736 0.814592 27.7912 12.8572 27.7912 12.5269 GPRESSAVG: 4500 12.9393 -3.18857 13.3373 0.563537 0.239963 26.472 11.9332 28.2661 10.7949 TIMING: 4500 CPU: 38.674, 0.0085467/step Wall: 38.674, 0.0085467/step, 0.226725 hours remaining, 3665.265625 MB of memory in use. ENERGY: 4500 1871.9439 10290.9865 6855.6648 95.0602 -68097.5415 -502.0328 0.0000 0.0000 21905.1600 -27580.7589 309.5529 -49485.9189 -27417.7892 309.6709 193.4488 176.0010 310795.5260 9.3215 7.9914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3665.266 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 43.9414 LDB: ============== END OF LOAD BALANCING =============== 43.9416 LDB: =============== DONE WITH MIGRATION ================ 43.9433 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.2911 LDB: Largest compute 798 load 0.039353 is 13.3% of average load 0.296034 LDB: Average compute 0.010143 is 3.4% of average load 0.296034 LDB: TIME 44.2934 LOAD: AVG 0.296034 MAX 0.337062 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3665.27 MB LDB: TIME 44.296 LOAD: AVG 0.296034 MAX 0.337062 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3665.27 MB LDB: TIME 44.2998 LOAD: AVG 0.296034 MAX 0.312179 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3665.27 MB LDB: ============== END OF LOAD BALANCING =============== 44.3019 LDB: =============== DONE WITH MIGRATION ================ 44.3043 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 0.033 seconds, 3665.266 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 -146.715 -213.254 -205.374 -213.254 -151.161 440.593 -205.374 440.593 493.997 GPRESSURE: 5000 -161.351 12.3201 -356.659 -2.58594 -65.8546 366.35 -199.881 157.287 468.374 PRESSAVG: 5000 5.83367 -35.3413 -16.7277 -35.3413 3.45478 -29.5887 -16.7277 -29.5887 2.13764 GPRESSAVG: 5000 6.52613 -33.067 -17.3371 -36.0269 2.68668 -31.0781 -18.146 -30.1863 1.47565 TIMING: 5000 CPU: 43.0086, 0.00866918/step Wall: 43.0086, 0.00866918/step, 0.22877 hours remaining, 3665.265625 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 1841.5241 10370.4532 6887.9031 87.3041 -67929.7072 -439.0514 0.0000 0.0000 21940.0239 -27241.5503 310.0456 -49181.5742 -27066.7832 310.2253 65.3739 80.3897 311587.0136 3.8087 3.5628 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 562.87 419.19 54.9604 419.19 -149.577 -21.2624 54.9604 -21.2624 785.302 GPRESSURE: 5500 694.049 371.769 51.2591 510.727 -203.45 38.6665 -59.8614 54.4169 905.086 PRESSAVG: 5500 -7.88935 13.2164 -47.7135 13.2164 0.689839 32.8363 -47.7135 32.8363 -12.7195 GPRESSAVG: 5500 -9.61862 13.6985 -48.3326 11.1107 1.50843 33.5985 -48.758 33.6318 -13.1643 TIMING: 5500 CPU: 47.1956, 0.00837399/step Wall: 47.1956, 0.00837399/step, 0.219817 hours remaining, 3665.265625 MB of memory in use. ENERGY: 5500 1895.4555 10279.4245 6775.9696 73.2177 -67854.1281 -437.9052 0.0000 0.0000 21942.5663 -27325.3997 310.0815 -49267.9659 -27082.0112 310.4347 399.5316 465.2283 311407.4795 -6.6397 -7.0915 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 -367.422 -298.376 395.017 -298.376 205.697 125.479 395.017 125.479 -324.083 GPRESSURE: 6000 -381.379 -118.492 164.94 -225.619 294.876 275.938 254.097 94.5131 -364.159 PRESSAVG: 6000 18.2893 -26.6493 80.8244 -26.6493 3.3993 -7.07276 80.8244 -7.07276 6.65954 GPRESSAVG: 6000 17.745 -26.5476 80.9945 -27.6816 5.08311 -4.41871 80.4972 -6.50191 6.66357 TIMING: 6000 CPU: 51.4181, 0.00844504/step Wall: 51.4181, 0.00844504/step, 0.220509 hours remaining, 3665.265625 MB of memory in use. ENERGY: 6000 1912.2236 10312.5024 6819.8916 89.4416 -67888.6321 -711.6457 0.0000 0.0000 21909.3351 -27556.8835 309.6119 -49466.2186 -27397.6673 309.6975 -161.9361 -150.2205 310570.7101 9.4494 9.8306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 377.978 154.613 -258.301 154.613 -216.575 20.6018 -258.301 20.6018 -6.05257 GPRESSURE: 6500 265.94 187.719 -338.937 309.946 -89.353 98.0246 -11.3445 31.9455 19.8348 PRESSAVG: 6500 12.6375 -67.0773 63.9591 -67.0773 2.93275 34.2665 63.9591 34.2665 -1.08688 GPRESSAVG: 6500 12.6714 -67.7496 65.1134 -65.7154 2.66442 33.4881 64.4512 33.8885 -1.93206 TIMING: 6500 CPU: 55.6339, 0.00843152/step Wall: 55.6339, 0.00843152/step, 0.218985 hours remaining, 3671.265625 MB of memory in use. ENERGY: 6500 1842.4284 10262.3428 6829.6165 83.8955 -67784.1437 -652.4807 0.0000 0.0000 21887.2478 -27531.0933 309.2998 -49418.3411 -27310.6523 308.4161 51.7836 65.4741 310878.0140 4.8278 4.4679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 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 LDB: ============= START OF LOAD BALANCING ============== 57.4871 LDB: ============== END OF LOAD BALANCING =============== 57.4873 LDB: =============== DONE WITH MIGRATION ================ 57.4884 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57.8282 LDB: Largest compute 137 load 0.038445 is 13.0% of average load 0.296352 LDB: Average compute 0.010183 is 3.4% of average load 0.296352 LDB: TIME 57.8313 LOAD: AVG 0.296352 MAX 0.329001 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3671.27 MB LDB: TIME 57.8328 LOAD: AVG 0.296352 MAX 0.329001 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3671.27 MB LDB: TIME 57.8377 LOAD: AVG 0.296352 MAX 0.312512 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3671.27 MB LDB: ============== END OF LOAD BALANCING =============== 57.8402 LDB: =============== DONE WITH MIGRATION ================ 57.8423 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 51.4605 218.659 98.3557 218.659 -182.137 -41.2081 98.3557 -41.2081 121.365 GPRESSURE: 7000 53.7143 112.116 45.1925 252.967 -179.575 -57.4115 -138.87 -5.51097 151.555 PRESSAVG: 7000 0.0443812 -56.8552 -7.50382 -56.8552 9.8122 -1.08736 -7.50382 -1.08736 6.35926 GPRESSAVG: 7000 -0.483001 -56.4671 -7.48962 -57.6606 9.33613 -0.552357 -6.51566 -2.21748 5.41297 TIMING: 7000 CPU: 60.4464, 0.00962517/step Wall: 60.4464, 0.00962517/step, 0.24865 hours remaining, 3677.265625 MB of memory in use. ENERGY: 7000 1880.9455 10326.6925 6849.2234 76.1943 -67720.3273 -708.7991 0.0000 0.0000 22160.4258 -27135.6449 313.1602 -49296.0706 -26896.2240 309.9209 -3.1040 8.5648 311084.8726 5.4053 4.7554 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 -156.896 -33.8466 26.2818 -33.8466 -259.366 41.3182 26.2818 41.3182 -60.5563 GPRESSURE: 7500 46.4706 -233.166 -5.03731 -169.902 -295.583 -92.4397 -38.674 42.6481 -157.92 PRESSAVG: 7500 -3.33975 -36.8795 -25.6999 -36.8795 12.3929 42.1168 -25.6999 42.1168 3.7305 GPRESSAVG: 7500 -0.248239 -39.0696 -25.493 -38.1441 12.0891 43.4095 -26.7672 39.877 5.33836 TIMING: 7500 CPU: 64.6713, 0.00844969/step Wall: 64.6713, 0.00844969/step, 0.21711 hours remaining, 3677.265625 MB of memory in use. ENERGY: 7500 1821.4421 10430.1148 6880.4379 85.1604 -67805.9911 -639.9896 0.0000 0.0000 21889.2650 -27339.5606 309.3283 -49228.8257 -27268.5011 311.6801 -158.9393 -135.6772 310392.5989 4.2612 5.7264 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 -557.268 253.024 257.306 253.024 -524.936 -139.77 257.306 -139.77 -94.8001 GPRESSURE: 8000 -367.282 210.49 112.397 298.259 -584.038 -215.318 229.288 -108.114 -129.648 PRESSAVG: 8000 16.2806 -54.778 25.1045 -54.778 14.4506 -8.23125 25.1045 -8.23125 -6.66537 GPRESSAVG: 8000 15.6479 -57.3936 26.8553 -52.6993 13.7186 -10.0328 22.4998 -6.58074 -6.16598 TIMING: 8000 CPU: 68.9397, 0.00853686/step Wall: 68.9397, 0.00853686/step, 0.218164 hours remaining, 3677.265625 MB of memory in use. ENERGY: 8000 1873.0154 10329.2954 6846.0422 84.5039 -67849.2216 -749.0238 0.0000 0.0000 22013.8446 -27451.5438 311.0888 -49465.3884 -27250.7788 309.6802 -392.3347 -360.3231 309577.0760 8.0219 7.7335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.6435 LDB: ============== END OF LOAD BALANCING =============== 71.6437 LDB: =============== DONE WITH MIGRATION ================ 71.6447 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71.9871 LDB: Largest compute 106 load 0.037186 is 12.5% of average load 0.297838 LDB: Average compute 0.010216 is 3.4% of average load 0.297838 LDB: TIME 71.9894 LOAD: AVG 0.297838 MAX 0.327662 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3677.27 MB LDB: TIME 71.992 LOAD: AVG 0.297838 MAX 0.327662 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3677.27 MB LDB: TIME 71.9968 LOAD: AVG 0.297838 MAX 0.31394 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3677.27 MB LDB: ============== END OF LOAD BALANCING =============== 71.9995 LDB: =============== DONE WITH MIGRATION ================ 72.0016 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 1125.45 -91.7606 52.025 -91.7606 -66.4566 347.799 52.025 347.799 -219.18 GPRESSURE: 8500 1133.22 -150.1 155.347 -105.136 -26.0138 370.331 113.534 254.747 -161.779 PRESSAVG: 8500 17.5541 -73.358 26.4121 -73.358 8.86828 34.6188 26.4121 34.6188 11.3957 GPRESSAVG: 8500 17.0012 -75.0159 27.974 -70.4575 8.20237 34.8867 27.3267 33.317 10.6536 TIMING: 8500 CPU: 73.2224, 0.00856543/step Wall: 73.2224, 0.00856543/step, 0.217705 hours remaining, 3677.265625 MB of memory in use. ENERGY: 8500 1890.6196 10310.7798 6853.9448 89.8819 -67702.5041 -762.8965 0.0000 0.0000 22002.9507 -27317.2237 310.9348 -49320.1745 -27087.8310 309.8678 279.9383 315.1418 309952.6447 12.6060 11.9524 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 266.275 158.708 -53.9616 158.708 587.712 74.9826 -53.9616 74.9826 189.527 GPRESSURE: 9000 366.993 148.769 59.758 96.495 774.057 -46.757 -184.623 48.1292 -20.5193 PRESSAVG: 9000 -6.80366 -72.8321 37.8841 -72.8321 -4.56614 -65.5216 37.8841 -65.5216 -0.603898 GPRESSAVG: 9000 -5.96641 -70.8429 37.8773 -72.5415 -1.75121 -66.0734 37.6206 -67.7416 -1.58175 TIMING: 9000 CPU: 77.6054, 0.00876588/step Wall: 77.6054, 0.00876589/step, 0.221582 hours remaining, 3683.265625 MB of memory in use. ENERGY: 9000 1857.1371 10356.9799 6804.5605 81.0247 -67893.1343 -492.6507 0.0000 0.0000 21860.2193 -27425.8636 308.9178 -49286.0829 -27284.3128 309.4497 347.8382 373.5105 310832.5531 -3.9912 -3.0998 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 -291.665 -122.514 -70.4314 -122.514 -260.815 41.4164 -70.4314 41.4164 -524.71 GPRESSURE: 9500 -279.89 122.845 55.5405 12.2898 -97.6521 37.2503 -108.342 5.52818 -530.82 PRESSAVG: 9500 -5.09428 -81.8682 -16.9407 -81.8682 5.43404 -54.2116 -16.9407 -54.2116 -6.05 GPRESSAVG: 9500 -5.59467 -82.6308 -16.1095 -81.267 4.5048 -54.3124 -16.4222 -54.5284 -6.76368 TIMING: 9500 CPU: 81.8979, 0.00858516/step Wall: 81.8979, 0.00858516/step, 0.215821 hours remaining, 3689.265625 MB of memory in use. ENERGY: 9500 1816.6732 10298.8962 6850.5809 84.7781 -67534.7160 -770.0527 0.0000 0.0000 22011.1471 -27242.6932 311.0506 -49253.8403 -27033.5730 308.7364 -359.0636 -302.7875 311415.9271 -1.9034 -2.6179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 85.4222 LDB: ============== END OF LOAD BALANCING =============== 85.4224 LDB: =============== DONE WITH MIGRATION ================ 85.424 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.7599 LDB: Largest compute 2898 load 0.037857 is 12.8% of average load 0.296620 LDB: Average compute 0.010195 is 3.4% of average load 0.296620 LDB: TIME 85.7624 LOAD: AVG 0.29662 MAX 0.325402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3689.27 MB LDB: TIME 85.7646 LOAD: AVG 0.29662 MAX 0.325402 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3689.27 MB LDB: TIME 85.7688 LOAD: AVG 0.29662 MAX 0.31262 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3689.27 MB LDB: ============== END OF LOAD BALANCING =============== 85.7711 LDB: =============== DONE WITH MIGRATION ================ 85.773 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 393.014 5.27063 -16.456 5.27063 426.268 -27.65 -16.456 -27.65 159.286 GPRESSURE: 10000 409.961 -197.212 -14.3231 42.2046 502.231 -146.5 -104.937 -52.6434 141.97 PRESSAVG: 10000 3.57289 -22.4572 30.5779 -22.4572 -10.8613 10.2657 30.5779 10.2657 1.18198 GPRESSAVG: 10000 1.89573 -21.7658 30.8551 -20.6299 -12.2377 10.4839 28.202 8.96337 1.71811 TIMING: 10000 CPU: 86.1276, 0.00845937/step Wall: 86.1276, 0.00845937/step, 0.211484 hours remaining, 3695.265625 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 1890.1007 10364.1893 6871.4594 76.3654 -67726.6581 -615.4001 0.0000 0.0000 21956.3037 -27183.6398 310.2756 -49139.9434 -27070.5576 309.7387 326.1896 351.3874 310627.3682 -2.0355 -2.8746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 96.3585 -1.50999 -309.948 -1.50999 273.612 -185.791 -309.948 -185.791 1247.52 GPRESSURE: 10500 43.7674 -47.0616 -374.685 90.7057 269.041 -133.933 -405.238 -314.598 1351.74 PRESSAVG: 10500 8.35957 -66.8475 11.0699 -66.8475 14.3014 -20.4707 11.0699 -20.4707 -12.4943 GPRESSAVG: 10500 6.05231 -68.4005 11.6397 -66.9381 14.8065 -21.2557 10.9308 -21.0084 -11.7051 TIMING: 10500 CPU: 90.3564, 0.00845754/step Wall: 90.3564, 0.00845754/step, 0.210264 hours remaining, 3695.265625 MB of memory in use. ENERGY: 10500 1865.5424 10407.8459 6826.1333 84.7304 -68112.9703 -459.7346 0.0000 0.0000 21959.1341 -27429.3188 310.3156 -49388.4529 -27375.0011 311.6059 539.1633 554.8501 309166.1839 3.3889 3.0512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 -161.282 35.3092 115.306 35.3092 -717.282 -164.014 115.306 -164.014 -133.923 GPRESSURE: 11000 -77.946 -43.5585 112.318 -257.147 -590.492 0.011482 104.974 -18.2711 -132.957 PRESSAVG: 11000 -18.3555 -66.5388 40.7547 -66.5388 -4.64268 37.951 40.7547 37.951 1.81918 GPRESSAVG: 11000 -17.0895 -62.1145 41.1291 -67.0249 -6.71039 36.1675 41.2193 38.666 0.955657 TIMING: 11000 CPU: 94.603, 0.00849327/step Wall: 94.603, 0.00849327/step, 0.209972 hours remaining, 3695.265625 MB of memory in use. ENERGY: 11000 1930.6668 10298.8617 6852.7733 84.1925 -67981.1933 -578.9848 0.0000 0.0000 21951.2569 -27442.4269 310.2043 -49393.6838 -27186.7705 309.8495 -337.4957 -267.1320 310084.6355 -7.0597 -7.6148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 98.9764 LDB: ============== END OF LOAD BALANCING =============== 98.9765 LDB: =============== DONE WITH MIGRATION ================ 98.9775 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.3149 LDB: Largest compute 3226 load 0.037676 is 12.7% of average load 0.296485 LDB: Average compute 0.010180 is 3.4% of average load 0.296485 LDB: TIME 99.3174 LOAD: AVG 0.296485 MAX 0.323253 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3695.27 MB LDB: TIME 99.3198 LOAD: AVG 0.296485 MAX 0.323253 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3695.27 MB LDB: TIME 99.324 LOAD: AVG 0.296485 MAX 0.312722 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3695.27 MB LDB: ============== END OF LOAD BALANCING =============== 99.3262 LDB: =============== DONE WITH MIGRATION ================ 99.3284 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 199.352 149.465 -104.952 149.465 -333.964 -135.183 -104.952 -135.183 153.826 GPRESSURE: 11500 75.5686 -64.1686 -210.048 98.3057 -226.513 45.9533 -173.458 -178.625 147.841 PRESSAVG: 11500 3.17464 -51.1195 46.3713 -51.1195 -8.16892 8.78184 46.3713 8.78184 -1.30488 GPRESSAVG: 11500 4.36293 -49.0783 47.0806 -51.9699 -10.3494 9.62955 43.603 9.11841 -0.939085 TIMING: 11500 CPU: 98.9344, 0.00866265/step Wall: 98.9344, 0.00866264/step, 0.212957 hours remaining, 3695.265625 MB of memory in use. ENERGY: 11500 1872.0106 10449.2871 6860.0603 83.4302 -68156.0656 -484.7120 0.0000 0.0000 21791.6252 -27584.3642 307.9485 -49375.9894 -27539.5053 310.2314 6.4048 -1.0344 309831.6906 -2.0997 -2.3085 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 404.618 450.989 232.983 450.989 -226.128 -400.174 232.983 -400.174 267.929 GPRESSURE: 12000 538.972 343.916 77.8676 391.358 -396.057 -370.155 104.053 -278.706 343.248 PRESSAVG: 12000 10.8582 -23.2289 77.0638 -23.2289 10.1199 7.7272 77.0638 7.72721 2.34826 GPRESSAVG: 12000 8.81687 -22.9111 78.4547 -24.1987 9.16227 8.59134 75.5065 4.52231 3.08742 TIMING: 12000 CPU: 103.162, 0.0084549/step Wall: 103.162, 0.0084549/step, 0.206675 hours remaining, 3695.265625 MB of memory in use. ENERGY: 12000 1899.7340 10387.2737 6860.9403 80.3730 -67801.1224 -746.7608 0.0000 0.0000 22034.8059 -27284.7562 311.3850 -49319.5622 -27059.4459 309.6758 148.8066 162.0544 310126.9126 7.7754 7.0222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 53.5538 151.293 -332.947 151.293 -68.1668 482.848 -332.947 482.848 476.46 GPRESSURE: 12500 242.423 231.149 -323.405 128.409 -185.653 389.014 -146.261 297.865 493.173 PRESSAVG: 12500 -13.1411 -58.5437 -5.08269 -58.5437 11.1256 22.1871 -5.08269 22.1871 9.62946 GPRESSAVG: 12500 -13.4785 -60.1041 -4.4737 -58.3532 10.2628 23.9987 -4.69838 23.056 10.2839 TIMING: 12500 CPU: 107.38, 0.00843706/step Wall: 107.38, 0.00843707/step, 0.205068 hours remaining, 3701.265625 MB of memory in use. ENERGY: 12500 1858.8657 10368.7509 6831.9787 80.3639 -67922.5101 -482.8087 0.0000 0.0000 22050.1480 -27215.2116 311.6018 -49265.3596 -27005.6194 310.6270 153.9491 183.3141 310588.8238 2.5380 2.3561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 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 LDB: ============= START OF LOAD BALANCING ============== 112.692 LDB: ============== END OF LOAD BALANCING =============== 112.692 LDB: =============== DONE WITH MIGRATION ================ 112.693 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 113.03 LDB: Largest compute 798 load 0.037924 is 12.8% of average load 0.297053 LDB: Average compute 0.010227 is 3.4% of average load 0.297053 LDB: TIME 113.033 LOAD: AVG 0.297053 MAX 0.328226 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3701.27 MB LDB: TIME 113.035 LOAD: AVG 0.297053 MAX 0.328226 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3701.27 MB LDB: TIME 113.039 LOAD: AVG 0.297053 MAX 0.313324 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3701.27 MB LDB: ============== END OF LOAD BALANCING =============== 113.041 LDB: =============== DONE WITH MIGRATION ================ 113.044 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 147.475 158.225 159.481 158.225 990.483 257.998 159.481 257.998 673.816 GPRESSURE: 13000 166.067 153.657 72.2605 141.675 954.305 -13.6723 136.306 231.716 736.304 PRESSAVG: 13000 -1.11126 -93.2987 1.05434 -93.2987 -19.4952 50.7594 1.05434 50.7594 -6.74521 GPRESSAVG: 13000 -0.676546 -95.6451 1.24028 -92.8564 -19.1394 48.2821 1.54057 53.5357 -6.69791 TIMING: 13000 CPU: 111.748, 0.00873628/step Wall: 111.748, 0.00873628/step, 0.211127 hours remaining, 3701.265625 MB of memory in use. ENERGY: 13000 1842.5691 10382.8650 6781.9796 94.0906 -67936.0353 -605.1837 0.0000 0.0000 21882.5088 -27557.2059 309.2328 -49439.7147 -27347.6306 309.7944 603.9250 618.8920 309212.6993 -9.1172 -8.8380 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 878.995 -146.645 -24.8711 -146.645 78.2238 -13.5468 -24.8711 -13.5468 -192.748 GPRESSURE: 13500 955.902 -47.9446 -12.9792 -131.516 119.284 -34.5206 -88.1133 -121.322 -183.625 PRESSAVG: 13500 -2.32964 -19.0476 81.0547 -19.0476 -0.723922 -32.6156 81.0547 -32.6156 0.111053 GPRESSAVG: 13500 -0.951732 -20.9651 82.1909 -19.6624 0.860496 -30.7958 81.0707 -34.8649 -0.854197 TIMING: 13500 CPU: 115.954, 0.00841077/step Wall: 115.954, 0.00841077/step, 0.202092 hours remaining, 3701.265625 MB of memory in use. ENERGY: 13500 1832.4465 10306.1487 6785.2718 69.7130 -67980.6395 -606.0847 0.0000 0.0000 22025.2337 -27567.9105 311.2497 -49593.1443 -27329.9966 309.2551 254.8235 297.1872 310662.6990 -0.9808 -0.3151 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 426.127 -12.8461 -111.776 -12.8461 -501.332 -61.4632 -111.776 -61.4632 302.475 GPRESSURE: 14000 387.864 -22.6581 -102.381 78.4941 -409.782 -1.69409 -125.313 56.8302 306.705 PRESSAVG: 14000 -3.57797 11.7247 -0.392056 11.7247 7.03716 44.3239 -0.392056 44.3239 1.50049 GPRESSAVG: 14000 -4.48013 13.1094 -1.1635 10.1787 6.54207 45.2839 0.476942 45.5514 1.8674 TIMING: 14000 CPU: 120.156, 0.00840378/step Wall: 120.156, 0.00840378/step, 0.200757 hours remaining, 3701.265625 MB of memory in use. ENERGY: 14000 1863.7619 10421.9144 6815.0890 80.1507 -67590.4303 -710.4462 0.0000 0.0000 21827.7636 -27292.1969 308.4591 -49119.9605 -27170.8198 311.1454 75.7566 94.9293 311740.3557 1.6532 1.3098 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 555.414 53.0167 98.5042 53.0167 807.175 -36.7288 98.5042 -36.7288 260.125 GPRESSURE: 14500 601.243 290.256 193.872 -75.9458 898.031 -11.4951 280.992 -229.524 203.614 PRESSAVG: 14500 -6.71725 -3.65331 89.8214 -3.65331 3.60127 -23.4704 89.8214 -23.4704 10.0509 GPRESSAVG: 14500 -5.86394 -2.69934 89.6233 -3.11689 4.04648 -23.8089 89.5135 -25.2632 9.06427 TIMING: 14500 CPU: 124.476, 0.00864147/step Wall: 124.476, 0.00864147/step, 0.205235 hours remaining, 3701.265625 MB of memory in use. ENERGY: 14500 1865.9732 10229.2224 6847.2902 86.9967 -68035.9810 -405.2581 0.0000 0.0000 21979.3532 -27432.4034 310.6013 -49411.7566 -27224.3312 309.3524 540.9049 567.6295 310716.9223 2.3116 2.4156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 126.323 LDB: ============== END OF LOAD BALANCING =============== 126.324 LDB: =============== DONE WITH MIGRATION ================ 126.325 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.658 LDB: Largest compute 3358 load 0.039350 is 13.3% of average load 0.295554 LDB: Average compute 0.010181 is 3.4% of average load 0.295554 LDB: TIME 126.661 LOAD: AVG 0.295554 MAX 0.317629 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3701.27 MB LDB: TIME 126.663 LOAD: AVG 0.295554 MAX 0.317629 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3701.27 MB LDB: TIME 126.667 LOAD: AVG 0.295554 MAX 0.311699 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3701.27 MB LDB: ============== END OF LOAD BALANCING =============== 126.669 LDB: =============== DONE WITH MIGRATION ================ 126.672 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 770.49 -378.319 103.977 -378.319 294.675 19.7081 103.977 19.7081 798.664 GPRESSURE: 15000 830.638 -372.542 10.1439 -256.855 281.612 -155.841 237.387 -153.215 713.051 PRESSAVG: 15000 -4.75961 -69.8439 56.143 -69.8439 5.12241 25.0054 56.143 25.0054 -8.00716 GPRESSAVG: 15000 -2.17806 -67.0503 55.9185 -73.2616 2.99846 25.2079 55.9702 25.2292 -6.69036 TIMING: 15000 CPU: 128.695, 0.00843727/step Wall: 128.695, 0.00843727/step, 0.199213 hours remaining, 3701.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 1847.0755 10469.8567 6776.7394 69.4611 -67702.5222 -534.6860 0.0000 0.0000 22021.0219 -27053.0536 311.1902 -49074.0755 -26899.9607 311.0268 621.2764 608.4340 311080.3927 -2.5481 -1.9567 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 41.8051 -387.154 274.385 -387.154 352.304 -109.781 274.385 -109.781 79.5315 GPRESSURE: 15500 123.366 -165.86 361.304 -303.147 320.308 -51.3891 234.301 -91.0373 38.8571 PRESSAVG: 15500 8.78963 -73.0208 35.5109 -73.0208 12.1732 -37.1391 35.5109 -37.1391 -5.64348 GPRESSAVG: 15500 9.23027 -72.3883 37.6853 -71.8851 11.1894 -39.0651 35.2769 -38.3743 -6.19793 TIMING: 15500 CPU: 132.913, 0.00843516/step Wall: 132.913, 0.00843516/step, 0.197992 hours remaining, 3707.265625 MB of memory in use. ENERGY: 15500 1862.9950 10285.1074 6820.6341 86.9999 -67691.4077 -562.8578 0.0000 0.0000 21931.9302 -27266.5988 309.9312 -49198.5291 -27194.8183 311.4448 157.8802 160.8436 311396.1174 5.1064 4.7406 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 -565.138 -429.408 -583.021 -429.408 -28.8205 -2.74244 -583.021 -2.74244 -688.868 GPRESSURE: 16000 -483.902 -300.048 -775.955 -643.658 35.5024 -113.855 -340.119 13.2503 -777.724 PRESSAVG: 16000 -7.29515 -5.20749 25.1145 -5.20749 0.758624 88.3567 25.1145 88.3567 -1.17145 GPRESSAVG: 16000 -6.58615 -3.97928 24.934 -5.11379 -0.309238 90.1062 25.4732 87.5242 -0.756085 TIMING: 16000 CPU: 137.149, 0.0084725/step Wall: 137.149, 0.0084725/step, 0.197692 hours remaining, 3707.265625 MB of memory in use. ENERGY: 16000 1892.8838 10293.0503 6858.3212 85.6452 -67809.0003 -707.1610 0.0000 0.0000 22139.7487 -27246.5121 312.8680 -49386.2608 -26953.4561 310.1253 -427.6088 -408.7079 311875.1227 -2.5693 -2.5505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 139.846 LDB: ============== END OF LOAD BALANCING =============== 139.846 LDB: =============== DONE WITH MIGRATION ================ 139.848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 140.184 LDB: Largest compute 1766 load 0.039464 is 13.3% of average load 0.295613 LDB: Average compute 0.010209 is 3.5% of average load 0.295613 LDB: TIME 140.188 LOAD: AVG 0.295613 MAX 0.330218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 140.189 LOAD: AVG 0.295613 MAX 0.330218 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 140.192 LOAD: AVG 0.295613 MAX 0.311785 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 140.194 LDB: =============== DONE WITH MIGRATION ================ 140.197 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 421.471 117.144 170.05 117.144 145.617 176.628 170.05 176.628 -501.887 GPRESSURE: 16500 360.017 122.329 101.397 88.0046 187.091 203.893 239.418 191.4 -529.376 PRESSAVG: 16500 -17.4084 -40.2304 -41.2398 -40.2304 -1.14169 76.8667 -41.2398 76.8667 -7.51596 GPRESSAVG: 16500 -18.5999 -42.3284 -41.9903 -38.4589 -1.0669 77.685 -42.945 76.3092 -7.1389 TIMING: 16500 CPU: 141.37, 0.008442/step Wall: 141.37, 0.008442/step, 0.195808 hours remaining, 3707.265625 MB of memory in use. ENERGY: 16500 1898.1374 10395.9460 6870.4402 88.4098 -67996.2557 -574.9161 0.0000 0.0000 22034.6272 -27283.6111 311.3824 -49318.2384 -27114.2509 310.6643 21.7336 5.9108 311123.3251 -8.6887 -8.9352 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 400.059 -176.159 -105.115 -176.159 -283.35 -272.166 -105.115 -272.166 316.545 GPRESSURE: 17000 453.226 -36.9636 -250.194 -103.285 -184.717 -314.858 8.23045 -190.65 233.101 PRESSAVG: 17000 15.8444 -62.2105 10.1522 -62.2105 21.6813 43.7079 10.1522 43.7079 13.4643 GPRESSAVG: 17000 14.4674 -60.5415 10.0681 -61.5378 22.3289 42.7543 12.4218 44.5945 13.7261 TIMING: 17000 CPU: 145.551, 0.0083616/step Wall: 145.551, 0.0083616/step, 0.192781 hours remaining, 3707.265625 MB of memory in use. ENERGY: 17000 1870.5225 10311.0065 6845.4066 92.1216 -68003.2394 -531.7706 0.0000 0.0000 21812.3543 -27603.5985 308.2414 -49415.9529 -27495.5778 310.1702 144.4178 167.2036 310876.4911 16.9966 16.8408 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 245.795 -415.495 210.359 -415.495 -105.868 7.3127 210.359 7.3127 33.9878 GPRESSURE: 17500 140.774 -424.363 210.076 -367.208 -4.29258 99.5975 228.011 161.458 78.6349 PRESSAVG: 17500 -5.43303 -103.931 26.1411 -103.931 -3.04918 -50.1391 26.1411 -50.1391 -9.9807 GPRESSAVG: 17500 -4.76795 -103.555 26.8119 -101.923 -1.35353 -50.6627 24.6387 -52.0289 -9.89972 TIMING: 17500 CPU: 149.726, 0.0083514/step Wall: 149.726, 0.0083514/step, 0.191386 hours remaining, 3707.265625 MB of memory in use. ENERGY: 17500 1890.8042 10365.8207 6849.3023 69.1408 -67865.7752 -732.9764 0.0000 0.0000 21822.3095 -27601.3741 308.3821 -49423.6836 -27443.5987 308.9563 57.9716 71.7054 310783.0550 -6.1543 -5.3404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 153.239 LDB: ============== END OF LOAD BALANCING =============== 153.24 LDB: =============== DONE WITH MIGRATION ================ 153.241 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 153.573 LDB: Largest compute 3357 load 0.037381 is 12.7% of average load 0.295301 LDB: Average compute 0.010179 is 3.4% of average load 0.295301 LDB: TIME 153.577 LOAD: AVG 0.295301 MAX 0.32343 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 153.578 LOAD: AVG 0.295301 MAX 0.32343 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 153.583 LOAD: AVG 0.295301 MAX 0.311325 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 153.585 LDB: =============== DONE WITH MIGRATION ================ 153.587 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 204.013 297.657 152.736 297.657 -298.421 145.408 152.736 145.408 -755.832 GPRESSURE: 18000 222.114 215.907 271.002 336.347 -284.648 184.085 189.559 -81.2197 -743.432 PRESSAVG: 18000 -1.40884 -42.909 29.0834 -42.909 6.77432 -1.28449 29.0834 -1.28449 -21.0576 GPRESSAVG: 18000 0.293103 -39.6239 29.7904 -43.5262 5.91706 0.409989 29.2803 -0.240449 -23.7445 TIMING: 18000 CPU: 153.938, 0.00842262/step Wall: 153.938, 0.00842262/step, 0.191849 hours remaining, 3707.265625 MB of memory in use. ENERGY: 18000 1870.4691 10355.4883 6861.3447 79.2133 -67693.2115 -695.6893 0.0000 0.0000 21902.3125 -27320.0727 309.5126 -49222.3852 -27191.8412 309.5511 -283.4135 -268.6555 310645.5339 -5.2307 -5.8448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -519.157 113.204 225.002 113.204 -673.946 50.3267 225.002 50.3267 -178.136 GPRESSURE: 18500 -591.743 -106.286 178.668 157.803 -502.399 -126.446 218.312 -54.1422 -126.36 PRESSAVG: 18500 14.8803 39.0126 41.4272 39.0126 14.9496 -45.5362 41.4272 -45.5362 2.63867 GPRESSAVG: 18500 13.4879 39.6903 41.7785 39.2298 16.0937 -45.4541 40.4697 -45.8706 3.80947 TIMING: 18500 CPU: 158.153, 0.00842962/step Wall: 158.153, 0.00842962/step, 0.190837 hours remaining, 3707.265625 MB of memory in use. ENERGY: 18500 1922.0001 10319.6205 6848.2583 82.2625 -67833.1895 -710.2506 0.0000 0.0000 21972.8708 -27398.4278 310.5097 -49371.2986 -27209.9426 310.3114 -457.0797 -406.8341 310739.8762 10.8228 11.1303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 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 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 761.344 22.2242 327.075 22.2242 65.4278 -67.7078 327.075 -67.7078 -483.013 GPRESSURE: 19000 772.044 -258.037 66.481 211.957 5.9771 -182.616 436.084 -81.251 -375.165 PRESSAVG: 19000 4.09155 4.52358 24.0849 4.52358 18.7186 -0.549982 24.0849 -0.549982 11.461 GPRESSAVG: 19000 5.21834 3.81579 24.5738 2.34619 17.801 -0.619254 26.6382 1.95535 10.2698 TIMING: 19000 CPU: 162.396, 0.00848693/step Wall: 162.396, 0.00848693/step, 0.190956 hours remaining, 3707.265625 MB of memory in use. ENERGY: 19000 1908.8522 10298.4966 6815.0108 76.5728 -67798.9842 -699.3656 0.0000 0.0000 21878.5578 -27520.8597 309.1769 -49399.4175 -27376.7256 309.9915 114.5862 134.2855 310533.7725 11.4237 11.0964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 166.766 LDB: ============== END OF LOAD BALANCING =============== 166.767 LDB: =============== DONE WITH MIGRATION ================ 166.768 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 167.102 LDB: Largest compute 1378 load 0.037615 is 12.7% of average load 0.296586 LDB: Average compute 0.010234 is 3.5% of average load 0.296586 LDB: TIME 167.105 LOAD: AVG 0.296586 MAX 0.321338 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 167.108 LOAD: AVG 0.296586 MAX 0.321338 PROXIES: TOTAL 1108 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 167.11 LOAD: AVG 0.296586 MAX 0.312638 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 167.113 LDB: =============== DONE WITH MIGRATION ================ 167.116 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 449.066 -160.094 -108.121 -160.094 -183.8 -283.74 -108.121 -283.74 16.0889 GPRESSURE: 19500 556.1 -153.372 -121.544 -139.696 -270.505 -55.8267 142.442 -258.764 -59.4722 PRESSAVG: 19500 -16.761 22.5591 47.531 22.5591 13.6663 -55.9559 47.531 -55.9559 1.40171 GPRESSAVG: 19500 -14.1556 21.6169 49.9142 22.3818 14.1988 -56.87 47.8648 -52.5487 1.1714 TIMING: 19500 CPU: 166.619, 0.0084454/step Wall: 166.619, 0.0084454/step, 0.188848 hours remaining, 3707.265625 MB of memory in use. ENERGY: 19500 1857.7337 10377.1600 6800.8743 75.3065 -67857.5843 -677.1476 0.0000 0.0000 22180.2279 -27243.4296 313.4400 -49423.6574 -26932.8460 309.7742 93.7850 75.3743 310126.9329 -0.5643 0.4049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 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 20000 TO 310 KELVIN. PRESSURE: 20000 66.3501 -284.945 166.607 -284.945 170.68 75.4983 166.607 75.4983 872.258 GPRESSURE: 20000 101.202 -261.898 157.844 -108.741 231.135 166.764 190.402 176.444 950.759 PRESSAVG: 20000 4.61881 -4.95406 -0.914818 -4.95406 -4.94261 -50.4436 -0.914818 -50.4436 -1.90349 GPRESSAVG: 20000 3.59062 -4.4381 -2.44377 -6.19179 -4.84579 -52.2817 -3.53608 -51.8758 -2.63272 TIMING: 20000 CPU: 170.876, 0.00851536/step Wall: 170.876, 0.00851536/step, 0.18923 hours remaining, 3707.265625 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 1896.0105 10363.5236 6807.3168 84.7869 -67786.6385 -665.7979 0.0000 0.0000 22090.8155 -27209.9832 312.1765 -49300.7987 -26899.1968 310.5147 369.7626 427.6988 310638.5248 -0.7424 -1.2960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 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 20500 TO 310 KELVIN. PRESSURE: 20500 -325.364 -536.238 240.819 -536.238 -131.708 -165.995 240.819 -165.995 -105.004 GPRESSURE: 20500 -393.901 -411.456 142.601 -557.846 -134.829 -88.4604 320.296 -145.51 24.5746 PRESSAVG: 20500 -11.6015 -11.3269 55.9987 -11.3269 12.3506 -12.0529 55.9987 -12.0529 -5.28933 GPRESSAVG: 20500 -11.5128 -11.6309 57.2016 -12.4823 12.3116 -11.3783 53.786 -11.163 -5.3927 TIMING: 20500 CPU: 175.081, 0.00840902/step Wall: 175.081, 0.00840902/step, 0.185699 hours remaining, 3707.265625 MB of memory in use. ENERGY: 20500 1844.9536 10241.1329 6844.3456 77.3485 -67558.3521 -805.2054 0.0000 0.0000 21955.7156 -27400.0613 310.2673 -49355.7769 -27230.5060 310.1619 -187.3584 -168.0518 312579.8110 -1.5134 -1.5313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 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 LDB: ============= START OF LOAD BALANCING ============== 180.296 LDB: ============== END OF LOAD BALANCING =============== 180.296 LDB: =============== DONE WITH MIGRATION ================ 180.297 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 180.636 LDB: Largest compute 106 load 0.039305 is 13.3% of average load 0.295378 LDB: Average compute 0.010183 is 3.4% of average load 0.295378 LDB: TIME 180.64 LOAD: AVG 0.295378 MAX 0.326532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 180.641 LOAD: AVG 0.295378 MAX 0.326532 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 180.646 LOAD: AVG 0.295378 MAX 0.311555 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 180.649 LDB: =============== DONE WITH MIGRATION ================ 180.652 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 -429.576 259.393 -79.7386 259.393 333.229 -169.462 -79.7386 -169.462 399.416 GPRESSURE: 21000 -386.322 259.873 -218.086 193.045 322.825 -174.229 234.812 -213.755 417.338 PRESSAVG: 21000 -11.7956 -27.1335 -9.60833 -27.1335 19.1324 14.6224 -9.60833 14.6224 11.2665 GPRESSAVG: 21000 -12.7269 -26.2837 -8.2401 -25.7713 19.1215 15.3072 -12.5263 13.0551 11.1781 TIMING: 21000 CPU: 179.338, 0.00851369/step Wall: 179.338, 0.00851369/step, 0.186828 hours remaining, 3707.265625 MB of memory in use. ENERGY: 21000 1817.7945 10311.9056 6861.2494 79.8948 -67666.2257 -790.9894 0.0000 0.0000 21840.9506 -27545.4202 308.6455 -49386.3707 -27414.3081 309.0147 101.0229 117.9469 312015.3949 6.2011 5.8576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 -304.479 -330.121 384.519 -330.121 237.859 -158.339 384.519 -158.339 -418.971 GPRESSURE: 21500 -143.164 -269.588 317.024 -250.668 90.7065 -71.1858 468.563 -9.00749 -394.588 PRESSAVG: 21500 3.97171 -31.044 30.4078 -31.044 -13.0599 31.5885 30.4078 31.5885 1.02107 GPRESSAVG: 21500 3.03481 -28.7427 30.6407 -31.1393 -13.9532 32.0791 30.5189 29.2535 1.7179 TIMING: 21500 CPU: 183.525, 0.00837541/step Wall: 183.525, 0.00837541/step, 0.18263 hours remaining, 3707.265625 MB of memory in use. ENERGY: 21500 1812.5428 10308.0934 6895.1666 78.7731 -67771.7163 -805.2062 0.0000 0.0000 21986.9444 -27495.4023 310.7086 -49482.3467 -27206.5059 309.0503 -161.8640 -149.0152 310747.9315 -2.6890 -3.0668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 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 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 -585.941 -28.1626 128.653 -28.1626 -138.223 -141.785 128.653 -141.785 6.37258 GPRESSURE: 22000 -694.081 22.0354 31.7371 29.0745 -87.0154 -174.519 34.5232 43.0117 87.7655 PRESSAVG: 22000 14.7928 -43.6286 60.7082 -43.6286 0.540221 -19.6121 60.7082 -19.6121 -4.67421 GPRESSAVG: 22000 15.5604 -42.0476 60.0507 -40.9817 0.581474 -17.2026 61.5389 -19.1489 -5.53411 TIMING: 22000 CPU: 187.775, 0.00849999/step Wall: 187.775, 0.00849999/step, 0.184166 hours remaining, 3707.265625 MB of memory in use. ENERGY: 22000 1856.6490 10410.0907 6900.6338 86.4260 -67755.5107 -720.1480 0.0000 0.0000 21950.3974 -27271.4618 310.1921 -49221.8592 -27084.0598 309.4788 -239.2641 -231.1102 309423.9647 3.5529 3.5359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 -316.044 -104.783 7.48747 -104.783 90.3805 -441.932 7.48747 -441.932 -265.105 GPRESSURE: 22500 -214.517 9.10584 -52.5549 91.5059 -22.2361 -361.647 -154.709 -519.419 -195.783 PRESSAVG: 22500 8.88146 -35.1647 36.4011 -35.1647 13.2078 -25.8335 36.4011 -25.8335 9.4961 GPRESSAVG: 22500 9.88357 -33.1548 36.7304 -34.9459 12.7876 -24.5287 35.5535 -24.9036 10.8879 TIMING: 22500 CPU: 192.017, 0.00848354/step Wall: 192.017, 0.00848355/step, 0.182632 hours remaining, 3707.265625 MB of memory in use. ENERGY: 22500 1864.7002 10335.2736 6850.1473 75.3410 -67591.7628 -828.4838 0.0000 0.0000 21801.3776 -27493.4071 308.0863 -49294.7846 -27350.9566 309.3904 -163.5896 -144.1788 311350.4276 10.5285 11.1864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 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 LDB: ============= START OF LOAD BALANCING ============== 193.876 LDB: ============== END OF LOAD BALANCING =============== 193.876 LDB: =============== DONE WITH MIGRATION ================ 193.877 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.217 LDB: Largest compute 3099 load 0.038148 is 12.9% of average load 0.295469 LDB: Average compute 0.010182 is 3.4% of average load 0.295469 LDB: TIME 194.22 LOAD: AVG 0.295469 MAX 0.325271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 194.222 LOAD: AVG 0.295469 MAX 0.325271 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 194.227 LOAD: AVG 0.295469 MAX 0.311648 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 194.229 LDB: =============== DONE WITH MIGRATION ================ 194.232 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 -386.35 -125.025 155.532 -125.025 418.933 -16.1256 155.532 -16.1256 -37.7267 GPRESSURE: 23000 -390.602 -166.74 225.535 -76.285 458.511 85.404 60.7563 -146.279 -68.9181 PRESSAVG: 23000 -9.81081 -46.632 -1.13049 -46.632 -7.65888 -25.9794 -1.13049 -25.9794 20.0352 GPRESSAVG: 23000 -9.0814 -46.5821 -1.26144 -45.8522 -10.4719 -25.3856 -1.5749 -27.5372 17.9697 TIMING: 23000 CPU: 196.217, 0.00839896/step Wall: 196.217, 0.00839896/step, 0.179645 hours remaining, 3707.265625 MB of memory in use. ENERGY: 23000 1897.0259 10384.0793 6884.7033 67.1420 -67902.2583 -621.5209 0.0000 0.0000 21888.8222 -27402.0066 309.3220 -49290.8288 -27341.5211 310.5316 -1.7147 -0.3363 311538.4656 0.8552 -0.5279 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 -575.174 -54.7765 347.686 -54.7765 -696.015 451.037 347.686 451.037 240.07 GPRESSURE: 23500 -587.355 -108.403 220.097 132.006 -555.59 459.623 464.177 426.521 128.391 PRESSAVG: 23500 -4.1552 -49.8652 -9.57308 -49.8652 6.87714 14.4189 -9.57308 14.4189 6.0906 GPRESSAVG: 23500 -5.52312 -51.0102 -10.7675 -50.0872 6.27626 14.6213 -10.7037 15.3966 6.44875 TIMING: 23500 CPU: 200.387, 0.00834039/step Wall: 200.387, 0.00834039/step, 0.177233 hours remaining, 3707.265625 MB of memory in use. ENERGY: 23500 1863.9252 10366.2007 6897.8903 86.7190 -67683.1629 -807.6048 0.0000 0.0000 21968.3465 -27307.6859 310.4458 -49276.0324 -27048.5071 309.6484 -343.7062 -338.1848 311092.8870 2.9375 2.4006 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 533.381 -270.48 -26.9904 -270.48 -269.975 -143.43 -26.9904 -143.43 -265.033 GPRESSURE: 24000 446.305 -193.176 24.8116 -339.438 -255.39 -96.805 7.36853 -82.9901 -296.758 PRESSAVG: 24000 -2.64203 -89.0282 7.64406 -89.0282 -1.83154 37.0849 7.64406 37.0849 2.99925 GPRESSAVG: 24000 -2.27996 -89.8359 7.39785 -90.4723 -1.6873 36.8833 7.07235 38.1237 3.92325 TIMING: 24000 CPU: 204.604, 0.00843476/step Wall: 204.604, 0.00843476/step, 0.178067 hours remaining, 3707.265625 MB of memory in use. ENERGY: 24000 1851.6296 10370.7764 6881.9594 90.1062 -67724.2322 -755.1257 0.0000 0.0000 21640.4263 -27644.4600 305.8118 -49284.8863 -27655.7289 310.6267 -0.5421 -35.2805 311206.1647 -0.4914 -0.0147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 207.283 LDB: ============== END OF LOAD BALANCING =============== 207.283 LDB: =============== DONE WITH MIGRATION ================ 207.284 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 207.624 LDB: Largest compute 1378 load 0.038184 is 12.9% of average load 0.295322 LDB: Average compute 0.010197 is 3.5% of average load 0.295322 LDB: TIME 207.626 LOAD: AVG 0.295322 MAX 0.327718 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 207.629 LOAD: AVG 0.295322 MAX 0.327718 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 207.634 LOAD: AVG 0.295322 MAX 0.311364 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 207.637 LDB: =============== DONE WITH MIGRATION ================ 207.64 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 154.683 111.529 -167.381 111.529 588.26 -79.0819 -167.381 -79.0819 213.818 GPRESSURE: 24500 134.326 136.017 -178.209 195.805 612.798 -66.723 -221.357 -192.025 241.416 PRESSAVG: 24500 -9.31395 -68.1117 11.1503 -68.1117 18.3767 36.1237 11.1503 36.1237 -8.1182 GPRESSAVG: 24500 -11.1828 -66.8679 10.223 -67.498 17.3361 34.7205 10.9202 36.3628 -6.52834 TIMING: 24500 CPU: 208.826, 0.00844345/step Wall: 208.826, 0.00844345/step, 0.177078 hours remaining, 3707.265625 MB of memory in use. ENERGY: 24500 1861.5198 10407.3338 6848.6879 76.2535 -67997.7100 -572.8661 0.0000 0.0000 22074.3478 -27302.4334 311.9438 -49376.7812 -27070.2931 309.7682 318.9202 329.5134 310439.0642 0.3148 -0.1250 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 -45.111 133.3 -44.722 133.3 -515.439 288.504 -44.722 288.504 -685.041 GPRESSURE: 25000 -185.113 16.9763 38.0821 155.628 -405.001 244.704 54.662 336.111 -531.079 PRESSAVG: 25000 9.02521 5.80277 6.82698 5.80277 0.658441 -8.85943 6.82698 -8.85943 2.94406 GPRESSAVG: 25000 7.54812 3.39167 6.52646 5.10518 1.51259 -7.51408 7.30586 -9.40108 3.56241 TIMING: 25000 CPU: 213.092, 0.0085316/step Wall: 213.092, 0.0085316/step, 0.177742 hours remaining, 3707.265625 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 1920.6062 10257.6167 6899.5964 87.0225 -68072.9285 -542.5645 0.0000 0.0000 21822.2967 -27628.3545 308.3819 -49450.6512 -27490.3522 310.1553 -415.1970 -373.7308 310207.9578 4.2092 4.2077 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 82.4311 -357.439 52.861 -357.439 -131.56 -278.237 52.861 -278.237 64.8923 GPRESSURE: 25500 -14.1877 -288.813 50.2171 -263.178 -82.8332 -317.853 251.451 -224.044 189.366 PRESSAVG: 25500 -3.45765 -59.3294 25.4795 -59.3294 5.31599 -39.3064 25.4795 -39.3064 5.79124 GPRESSAVG: 25500 -4.69975 -59.7322 25.907 -59.6763 5.95746 -39.4969 23.9115 -41.2607 3.0817 TIMING: 25500 CPU: 217.281, 0.00837781/step Wall: 217.281, 0.00837781/step, 0.173374 hours remaining, 3707.265625 MB of memory in use. ENERGY: 25500 1861.8727 10304.4081 6874.7223 80.3275 -68086.7970 -479.6820 0.0000 0.0000 21879.0039 -27566.1446 309.1833 -49445.1485 -27384.7792 309.3253 5.2544 30.7816 309795.4275 2.5499 1.4465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 220.783 LDB: ============== END OF LOAD BALANCING =============== 220.783 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 220.785 LDB: ============= START OF LOAD BALANCING ============== 221.116 LDB: Largest compute 3099 load 0.039253 is 13.3% of average load 0.294626 LDB: Average compute 0.010140 is 3.4% of average load 0.294626 LDB: TIME 221.12 LOAD: AVG 0.294626 MAX 0.32056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 221.121 LOAD: AVG 0.294626 MAX 0.32056 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 221.126 LOAD: AVG 0.294626 MAX 0.31075 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 221.129 LDB: =============== DONE WITH MIGRATION ================ 221.131 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 385.659 -218.27 255.752 -218.27 342.888 -225.859 255.752 -225.859 -56.2736 GPRESSURE: 26000 529.26 55.029 215.464 -327.361 239.036 -87.4415 504.191 -164.661 -31.8643 PRESSAVG: 26000 -12.2035 -29.4813 67.1135 -29.4813 12.7963 -32.005 67.1135 -32.005 -0.736581 GPRESSAVG: 26000 -10.6791 -29.6049 67.575 -30.4574 12.5617 -31.4261 66.089 -32.3359 -1.18099 TIMING: 26000 CPU: 221.464, 0.00836624/step Wall: 221.464, 0.00836624/step, 0.171973 hours remaining, 3707.265625 MB of memory in use. ENERGY: 26000 1779.8548 10286.8654 6849.6493 88.4568 -67785.8828 -463.7553 0.0000 0.0000 21797.0388 -27447.7729 308.0250 -49244.8118 -27294.3618 309.1165 224.0911 245.4773 310932.1637 -0.0479 0.2339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 -285.257 355.228 1.53548 355.228 -150.873 124.397 1.53548 124.397 -662.608 GPRESSURE: 26500 -259.828 279.386 18.8628 245.103 -140.082 95.5062 103.474 149.305 -688.6 PRESSAVG: 26500 -2.89503 -48.1368 137.05 -48.1368 0.987994 -65.2443 137.05 -65.2443 -3.37494 GPRESSAVG: 26500 -2.40955 -48.6795 136.339 -46.981 0.0895674 -66.2424 136.602 -64.0956 -4.31061 TIMING: 26500 CPU: 225.638, 0.00834819/step Wall: 225.638, 0.0083482/step, 0.170442 hours remaining, 3707.265625 MB of memory in use. ENERGY: 26500 1854.1879 10248.7525 6882.0944 86.7457 -67626.1191 -628.8874 0.0000 0.0000 21681.1135 -27502.1124 306.3868 -49183.2259 -27372.1075 310.0608 -366.2460 -362.8369 311744.1639 -1.7607 -2.2102 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 225.386 205.611 275.526 205.611 -164.529 -406.438 275.526 -406.438 372.93 GPRESSURE: 27000 203.792 315.224 167.101 125.242 -87.428 -243.094 207.416 -206.434 354.689 PRESSAVG: 27000 8.71505 -31.9297 45.7885 -31.9297 5.93692 -37.6112 45.7885 -37.6112 9.64921 GPRESSAVG: 27000 6.8306 -31.62 46.3846 -33.4293 4.85135 -38.4355 44.325 -38.9128 11.8038 TIMING: 27000 CPU: 229.825, 0.00837353/step Wall: 229.825, 0.00837353/step, 0.169797 hours remaining, 3707.265625 MB of memory in use. ENERGY: 27000 1871.4877 10310.9157 6878.6685 84.2658 -67625.9389 -781.4971 0.0000 0.0000 21874.0347 -27388.0637 309.1130 -49262.0983 -27080.3239 308.5251 144.5958 157.0177 309810.7494 8.1004 7.8286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 234.174 LDB: ============== END OF LOAD BALANCING =============== 234.175 LDB: =============== DONE WITH MIGRATION ================ 234.176 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 234.516 LDB: Largest compute 1766 load 0.038909 is 13.1% of average load 0.296456 LDB: Average compute 0.010230 is 3.5% of average load 0.296456 LDB: TIME 234.518 LOAD: AVG 0.296456 MAX 0.328213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 234.521 LOAD: AVG 0.296456 MAX 0.328213 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 234.527 LOAD: AVG 0.296456 MAX 0.312659 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 234.529 LDB: =============== DONE WITH MIGRATION ================ 234.532 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 -42.7476 -340.712 -126.502 -340.712 -178.594 45.4042 -126.502 45.4042 340.079 GPRESSURE: 27500 -143.433 -428.045 -194.009 -311.575 -49.342 -8.61505 52.3614 -146.313 309.332 PRESSAVG: 27500 -4.63843 -0.193935 27.0907 -0.193935 -9.60074 -38.6095 27.0907 -38.6095 -8.96194 GPRESSAVG: 27500 -3.79303 -0.91724 29.0594 -0.763792 -7.42289 -38.6529 28.3704 -40.1443 -8.58973 TIMING: 27500 CPU: 234.038, 0.00842704/step Wall: 234.038, 0.00842704/step, 0.169711 hours remaining, 3707.265625 MB of memory in use. ENERGY: 27500 1896.4880 10468.0330 6918.3376 81.8729 -67893.6757 -706.6531 0.0000 0.0000 21979.7568 -27255.8405 310.6070 -49235.5972 -27012.4927 310.1443 39.5792 38.8523 309371.6683 -7.7337 -6.6019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 915.563 -154.317 -107.096 -154.317 115.705 101.489 -107.096 101.489 672.191 GPRESSURE: 28000 1046.16 -154.089 -165.293 -63.3632 201.807 1.49757 134.404 219.182 575.892 PRESSAVG: 28000 8.91442 -29.9079 30.313 -29.9079 2.99976 53.9539 30.313 53.9539 -13.7427 GPRESSAVG: 28000 9.77811 -27.3982 30.1638 -30.0087 3.11843 53.0291 28.1753 56.0554 -14.8314 TIMING: 28000 CPU: 238.253, 0.00843005/step Wall: 238.253, 0.00843005/step, 0.168601 hours remaining, 3707.265625 MB of memory in use. ENERGY: 28000 1892.4735 10418.3415 6843.0696 95.0285 -67625.0284 -705.7919 0.0000 0.0000 22018.3449 -27063.5623 311.1524 -49081.9072 -26859.6903 310.4864 567.8196 607.9517 311209.8933 -0.6095 -0.6449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 313.428 -248.179 -91.1893 -248.179 -246.984 77.4631 -91.1893 77.4631 357.272 GPRESSURE: 28500 390.211 -251.689 -224.829 -212.066 -315.273 245.317 1.80467 136.854 388.396 PRESSAVG: 28500 1.19365 -37.4027 -8.80975 -37.4027 -3.04615 -0.754565 -8.80975 -0.754565 17.9557 GPRESSAVG: 28500 2.90215 -37.4503 -9.61643 -38.2565 -2.30286 0.0521748 -9.16535 -2.79405 18.3667 TIMING: 28500 CPU: 242.46, 0.00841384/step Wall: 242.46, 0.00841384/step, 0.167108 hours remaining, 3707.265625 MB of memory in use. ENERGY: 28500 1876.8735 10302.8456 6819.0944 85.1216 -67594.8437 -775.8415 0.0000 0.0000 22176.5081 -27110.2420 313.3874 -49286.7501 -26873.8252 310.7145 141.2388 154.4444 311004.9950 5.3677 6.3220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 247.665 LDB: ============== END OF LOAD BALANCING =============== 247.665 LDB: =============== DONE WITH MIGRATION ================ 247.666 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 248.007 LDB: Largest compute 106 load 0.039095 is 13.1% of average load 0.297367 LDB: Average compute 0.010261 is 3.5% of average load 0.297367 LDB: TIME 248.009 LOAD: AVG 0.297367 MAX 0.331856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 248.012 LOAD: AVG 0.297367 MAX 0.331856 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 248.016 LOAD: AVG 0.297367 MAX 0.313618 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 248.018 LDB: =============== DONE WITH MIGRATION ================ 248.02 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 -221.05 -236.316 -196.953 -236.316 -1204.05 129.978 -196.953 129.978 -696.789 GPRESSURE: 29000 -288.459 -78.6502 -110 -108.648 -1165.57 215.84 28.2383 100.508 -678.995 PRESSAVG: 29000 -2.18949 -60.4452 89.4151 -60.4452 7.45898 -80.5537 89.4151 -80.5537 11.642 GPRESSAVG: 29000 -1.52634 -57.2357 86.8039 -60.5094 6.06833 -82.5752 89.6367 -80.0739 9.5063 TIMING: 29000 CPU: 246.696, 0.0084709/step Wall: 246.696, 0.0084709/step, 0.167065 hours remaining, 3707.265625 MB of memory in use. ENERGY: 29000 1910.8023 10403.5710 6911.7447 80.2749 -67511.2228 -859.9340 0.0000 0.0000 21725.7865 -27338.9773 307.0181 -49064.7638 -27218.5614 311.0370 -707.2966 -711.0091 311116.6304 5.6372 4.6828 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 5.28889 -216.933 93.6338 -216.933 -326.011 364.839 93.6338 364.839 -1078.91 GPRESSURE: 29500 -2.91413 -268.26 48.5177 -267.026 -319.282 575.706 278.474 180.595 -1065.63 PRESSAVG: 29500 0.692415 -41.2067 25.6461 -41.2067 12.7677 -19.3571 25.6461 -19.3571 12.8522 GPRESSAVG: 29500 0.779273 -41.9352 26.2966 -42.2719 12.4965 -16.3209 24.6467 -19.9695 11.629 TIMING: 29500 CPU: 250.895, 0.00839875/step Wall: 250.895, 0.00839875/step, 0.164475 hours remaining, 3707.265625 MB of memory in use. ENERGY: 29500 1851.1459 10383.5786 6866.9927 82.1578 -67767.2160 -647.9306 0.0000 0.0000 21774.5252 -27456.7464 307.7068 -49231.2716 -27467.1582 311.0321 -466.5424 -462.6089 311424.8124 8.7708 8.3016 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 -214.133 21.7594 290.407 21.7594 404.179 248.909 290.407 248.909 276.886 GPRESSURE: 30000 -73.714 -95.7035 421.874 136.532 288.492 197.94 -23.8685 283.086 303.701 PRESSAVG: 30000 -4.01801 -60.0059 35.343 -60.0059 10.3137 14.1516 35.343 14.1516 -1.84211 GPRESSAVG: 30000 -3.25246 -59.4333 36.8715 -59.6625 10.0593 12.5841 34.6766 13.8343 -2.37114 TIMING: 30000 CPU: 255.086, 0.00838235/step Wall: 255.086, 0.00838235/step, 0.16299 hours remaining, 3707.265625 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 1831.9802 10390.1300 6896.6143 77.3012 -67714.9049 -723.8233 0.0000 0.0000 21728.5494 -27514.1531 307.0571 -49242.7025 -27525.0957 309.0823 155.6438 172.8265 309522.1236 1.4845 1.4786 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 -626.564 131.778 874.255 131.778 169.576 219.455 874.255 219.455 15.6551 GPRESSURE: 30500 -515.904 206.067 866.24 253.5 280.757 226.822 689.077 311.318 -171.71 PRESSAVG: 30500 -2.8069 -26.3696 74.484 -26.3696 17.4267 32.925 74.484 32.925 -2.61316 GPRESSAVG: 30500 -1.18292 -22.4628 74.5239 -25.154 18.0494 33.5393 74.8679 34.7286 -3.46457 TIMING: 30500 CPU: 259.297, 0.00842105/step Wall: 259.297, 0.00842105/step, 0.162573 hours remaining, 3707.265625 MB of memory in use. ENERGY: 30500 1867.6288 10489.7038 6934.6457 79.3079 -68070.0428 -548.7907 0.0000 0.0000 22017.0510 -27230.4962 311.1341 -49247.5472 -26905.5912 308.3870 -147.1109 -135.6193 311107.3403 4.0022 4.4673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 261.14 LDB: ============== END OF LOAD BALANCING =============== 261.14 LDB: =============== DONE WITH MIGRATION ================ 261.141 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 261.474 LDB: Largest compute 106 load 0.040520 is 13.8% of average load 0.294588 LDB: Average compute 0.010163 is 3.4% of average load 0.294588 LDB: TIME 261.477 LOAD: AVG 0.294588 MAX 0.322149 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 261.48 LOAD: AVG 0.294588 MAX 0.322149 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 261.484 LOAD: AVG 0.294588 MAX 0.310624 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 261.487 LDB: =============== DONE WITH MIGRATION ================ 261.489 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 210.819 -88.5755 92.2455 -88.5755 58.7353 -274.023 92.2455 -274.023 -192.362 GPRESSURE: 31000 127.224 -43.5735 68.128 -156.902 54.8375 -141.246 91.0511 -96.0408 -12.3885 PRESSAVG: 31000 -3.16886 -13.2952 20.1486 -13.2952 5.92253 -37.9284 20.1486 -37.9284 -1.5982 GPRESSAVG: 31000 -2.91868 -11.7927 19.7783 -10.5659 5.46877 -37.2378 21.4546 -37.2285 -1.91881 TIMING: 31000 CPU: 263.498, 0.00840163/step Wall: 263.498, 0.00840163/step, 0.161031 hours remaining, 3707.265625 MB of memory in use. ENERGY: 31000 1816.6536 10396.4431 6941.3830 88.0878 -67838.0338 -655.6412 0.0000 0.0000 21988.8027 -27262.3047 310.7349 -49251.1074 -27032.2222 310.7704 25.7307 56.5575 310452.5397 0.3852 0.2104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 12.8197 -299.123 -162.372 -299.123 223.034 234.888 -162.372 234.888 377.438 GPRESSURE: 31500 -66.61 -432.687 -259.47 -151.64 249.422 461.432 -219.172 21.7537 445.201 PRESSAVG: 31500 2.70826 -28.2814 52.5471 -28.2814 4.12535 -8.63261 52.5471 -8.63261 -2.36399 GPRESSAVG: 31500 2.08824 -26.239 52.0373 -29.5306 3.01525 -9.9639 53.6336 -7.86385 -3.25675 TIMING: 31500 CPU: 267.707, 0.00841862/step Wall: 267.707, 0.00841862/step, 0.160188 hours remaining, 3707.265625 MB of memory in use. ENERGY: 31500 1888.2546 10238.3039 6849.7825 83.4425 -67871.4380 -579.6634 0.0000 0.0000 21817.6161 -27573.7018 308.3158 -49391.3179 -27522.9628 310.6054 204.4308 209.3378 310466.8249 1.4899 0.6156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 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 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 -918.619 -87.6553 -257.434 -87.6553 -622.895 321.418 -257.434 321.418 -112.125 GPRESSURE: 32000 -930.613 -67.3323 -303.189 76.1337 -651.476 175.858 -17.8756 362.615 -14.0472 PRESSAVG: 32000 -11.1882 -26.4342 26.5032 -26.4342 -5.33773 -61.9219 26.5032 -61.9219 5.56153 GPRESSAVG: 32000 -11.7693 -22.6483 25.7659 -27.1086 -3.57038 -64.5252 28.4553 -61.3497 4.74011 TIMING: 32000 CPU: 271.952, 0.00848999/step Wall: 271.952, 0.00848999/step, 0.160366 hours remaining, 3707.265625 MB of memory in use. ENERGY: 32000 1865.3271 10388.3526 6886.7698 92.4826 -67848.6337 -797.7956 0.0000 0.0000 22222.0028 -27191.4944 314.0303 -49413.4972 -26827.9529 309.0549 -551.2131 -532.0453 310600.1823 -3.6548 -3.5332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 274.641 LDB: ============== END OF LOAD BALANCING =============== 274.641 LDB: =============== DONE WITH MIGRATION ================ 274.642 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 274.98 LDB: Largest compute 2898 load 0.039833 is 13.4% of average load 0.296996 LDB: Average compute 0.010247 is 3.5% of average load 0.296996 LDB: TIME 274.983 LOAD: AVG 0.296996 MAX 0.329834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 274.985 LOAD: AVG 0.296996 MAX 0.329834 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 274.989 LOAD: AVG 0.296996 MAX 0.313162 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 274.991 LDB: =============== DONE WITH MIGRATION ================ 274.993 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 197.597 -28.7595 -244.713 -28.7595 220.008 -261.408 -244.713 -261.408 363.201 GPRESSURE: 32500 117.065 169.541 -398.29 -46.8556 433.196 -414.279 -212.65 -85.7279 281.032 PRESSAVG: 32500 -0.304525 -29.9636 85.2705 -29.9636 -21.3158 1.34415 85.2705 1.34415 -12.0453 GPRESSAVG: 32500 -1.84678 -27.5524 85.3156 -30.1354 -19.7357 2.60546 82.6705 0.554103 -12.4425 TIMING: 32500 CPU: 276.136, 0.00836899/step Wall: 276.136, 0.00836898/step, 0.156918 hours remaining, 3707.265625 MB of memory in use. ENERGY: 32500 1830.0383 10400.7860 6903.3995 72.1895 -67715.0039 -523.0123 0.0000 0.0000 21701.3957 -27330.2071 306.6734 -49031.6028 -27266.4725 311.5260 260.2684 277.0979 310687.4608 -11.2219 -11.3417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 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 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 -172.452 180.351 187.903 180.351 -857.31 -216.369 187.903 -216.369 -817.745 GPRESSURE: 33000 -86.381 199.128 75.7684 65.1879 -861.706 -242.922 196.331 -57.3894 -842.685 PRESSAVG: 33000 1.17217 -20.274 67.9639 -20.274 -9.73418 20.5806 67.9639 20.5806 1.39745 GPRESSAVG: 33000 0.0134405 -20.957 69.6917 -21.08 -8.61178 18.24 67.26 22.4187 1.57127 TIMING: 33000 CPU: 280.334, 0.00839583/step Wall: 280.334, 0.00839583/step, 0.156256 hours remaining, 3707.265625 MB of memory in use. ENERGY: 33000 1857.8986 10330.4466 6825.0656 85.8133 -67336.8067 -933.0568 0.0000 0.0000 22060.5576 -27110.0818 311.7489 -49170.6394 -26847.9640 309.1803 -615.8356 -596.9238 310906.9246 -2.3882 -2.3424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -161.602 -236.942 161.625 -236.942 -721.077 215.086 161.625 215.086 -231.955 GPRESSURE: 33500 -13.8095 -354.728 172.427 -110.329 -752.261 264.545 174.415 45.4945 -277.303 PRESSAVG: 33500 7.63815 1.95667 81.2794 1.95667 -0.00408209 68.5608 81.2794 68.5608 -10.8302 GPRESSAVG: 33500 6.14419 0.670615 81.293 4.67534 -1.4023 69.4847 81.5589 70.3648 -9.04263 TIMING: 33500 CPU: 284.557, 0.00844503/step Wall: 284.557, 0.00844504/step, 0.155999 hours remaining, 3707.265625 MB of memory in use. ENERGY: 33500 1883.5054 10528.3315 6839.1055 90.9130 -67628.3440 -694.2939 0.0000 0.0000 21930.0338 -27050.7487 309.9044 -48980.7825 -26936.6976 311.4961 -371.5450 -347.7912 311431.5682 -1.0654 -1.4336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 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 LDB: ============= START OF LOAD BALANCING ============== 288.083 LDB: ============== END OF LOAD BALANCING =============== 288.083 LDB: =============== DONE WITH MIGRATION ================ 288.084 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 288.422 LDB: Largest compute 137 load 0.039399 is 13.3% of average load 0.295194 LDB: Average compute 0.010185 is 3.5% of average load 0.295194 LDB: TIME 288.425 LOAD: AVG 0.295194 MAX 0.321155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 288.427 LOAD: AVG 0.295194 MAX 0.321155 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 288.43 LOAD: AVG 0.295194 MAX 0.311228 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 288.433 LDB: =============== DONE WITH MIGRATION ================ 288.436 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 -1226.64 269.242 -32.5141 269.242 -53.6298 21.6066 -32.5141 21.6066 -960.551 GPRESSURE: 34000 -1153.15 98.8433 -185.7 224.948 -42.2994 59.9125 -186.073 138.992 -945.038 PRESSAVG: 34000 -2.66639 -1.11865 41.0374 -1.11865 -2.56726 -9.10024 41.0374 -9.10024 -11.0103 GPRESSAVG: 34000 -1.31528 -1.64707 42.2617 -1.64681 -2.81734 -9.6459 38.5534 -7.54059 -11.2241 TIMING: 34000 CPU: 288.762, 0.00841074/step Wall: 288.762, 0.00841074/step, 0.154197 hours remaining, 3707.265625 MB of memory in use. ENERGY: 34000 1915.8935 10370.1127 6949.5187 91.6480 -67364.0223 -889.5584 0.0000 0.0000 21816.1385 -27110.2693 308.2949 -48926.4079 -27038.2939 311.6844 -746.9418 -713.4952 312188.1832 -5.4146 -5.1189 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 -997.245 55.491 177.421 55.491 -837.561 -93.1327 177.421 -93.1327 -873.175 GPRESSURE: 34500 -916.754 6.47015 281.208 122.162 -790.446 52.5081 -131.479 -206.319 -868.177 PRESSAVG: 34500 3.80211 -45.0291 59.3719 -45.0291 -13.357 49.0445 59.3719 49.0445 -5.63753 GPRESSAVG: 34500 0.800239 -42.6157 59.3086 -44.6448 -15.2242 47.5551 62.6866 49.9671 -3.38568 TIMING: 34500 CPU: 293.435, 0.00934533/step Wall: 293.435, 0.00934532/step, 0.170033 hours remaining, 3707.265625 MB of memory in use. ENERGY: 34500 1813.9033 10326.7193 6910.2809 82.5311 -67599.5346 -803.0096 0.0000 0.0000 21979.4445 -27289.6651 310.6026 -49269.1097 -27163.4733 310.6851 -902.6603 -858.4591 312037.7874 -5.0641 -5.9366 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 -651.006 -78.7947 353.834 -78.7947 19.2071 39.9981 353.834 39.9981 -4.772 GPRESSURE: 35000 -624.68 -111.666 380.495 35.0694 12.9907 137.298 321.062 -28.9563 31.5573 PRESSAVG: 35000 -5.63823 27.4449 38.6352 27.4449 2.85459 -16.9779 38.6352 -16.9779 7.80856 GPRESSAVG: 35000 -7.2248 29.6026 38.6793 25.7654 3.63654 -17.2392 39.0183 -18.3616 7.13432 TIMING: 35000 CPU: 297.591, 0.00831179/step Wall: 297.591, 0.00831179/step, 0.150074 hours remaining, 3707.265625 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 1841.3006 10318.9952 6914.9925 82.9609 -67801.8685 -766.3086 0.0000 0.0000 21973.2938 -27436.6341 310.5157 -49409.9279 -27354.9713 310.9797 -212.1903 -193.3774 310484.6984 1.6750 1.1820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 301.924 LDB: ============== END OF LOAD BALANCING =============== 301.924 LDB: =============== DONE WITH MIGRATION ================ 301.925 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 302.258 LDB: Largest compute 2898 load 0.038382 is 13.0% of average load 0.296329 LDB: Average compute 0.010241 is 3.5% of average load 0.296329 LDB: TIME 302.261 LOAD: AVG 0.296329 MAX 0.324008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 302.264 LOAD: AVG 0.296329 MAX 0.324008 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 302.268 LOAD: AVG 0.296329 MAX 0.312354 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 302.27 LDB: =============== DONE WITH MIGRATION ================ 302.272 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 -232.649 449.245 -184.639 449.245 -347.318 349.708 -184.639 349.708 -384.343 GPRESSURE: 35500 -144.253 330.283 -216.716 252.605 -357.941 393.407 -12.2125 452.315 -389.085 PRESSAVG: 35500 -1.75747 60.5432 28.9282 60.5432 3.19196 4.79838 28.9282 4.79838 -4.72929 GPRESSAVG: 35500 -0.62783 62.6791 28.8991 60.829 4.76536 4.84595 28.7783 4.98433 -4.07357 TIMING: 35500 CPU: 301.781, 0.00838007/step Wall: 301.781, 0.00838007/step, 0.150143 hours remaining, 3707.265625 MB of memory in use. ENERGY: 35500 1886.9984 10381.1059 6847.7297 83.8103 -67830.6065 -682.9248 0.0000 0.0000 21933.1544 -27380.7326 309.9485 -49313.8870 -27263.4150 309.5133 -321.4367 -297.0930 308834.4104 -1.0983 0.0213 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 -414.132 -141.129 127.749 -141.129 -643.907 -25.7813 127.749 -25.7813 -82.4057 GPRESSURE: 36000 -429.541 -73.5989 165.754 -38.777 -588.095 44.2116 116.873 41.4744 -88.8013 PRESSAVG: 36000 6.88312 51.7322 80.607 51.7322 -9.16121 -39.5496 80.607 -39.5496 -19.0934 GPRESSAVG: 36000 6.09075 52.6083 78.5922 51.4346 -8.49706 -39.6563 82.007 -38.8552 -18.3515 TIMING: 36000 CPU: 306.004, 0.00844575/step Wall: 306.004, 0.00844575/step, 0.150147 hours remaining, 3707.265625 MB of memory in use. ENERGY: 36000 1863.8027 10385.0391 6842.2377 83.4040 -67598.7174 -861.5378 0.0000 0.0000 21935.9160 -27349.8557 309.9875 -49285.7717 -27281.5540 310.5765 -380.1483 -368.8126 310863.1246 -7.1238 -6.9193 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 -330.199 108.076 477.292 108.076 -349.422 248.942 477.292 248.942 -614.206 GPRESSURE: 36500 -317.092 222.757 570.413 55.3746 -322.252 144.965 407.157 183.315 -508.257 PRESSAVG: 36500 3.37986 5.76652 67.9095 5.76652 -6.03387 38.9024 67.9095 38.9024 0.548062 GPRESSAVG: 36500 3.30617 5.5902 69.18 4.39291 -8.19614 38.4869 67.2121 40.1961 1.25589 TIMING: 36500 CPU: 310.191, 0.00837445/step Wall: 310.191, 0.00837445/step, 0.147716 hours remaining, 3707.265625 MB of memory in use. ENERGY: 36500 1891.2801 10497.9989 6836.7469 91.5473 -67875.4248 -715.1094 0.0000 0.0000 21897.2745 -27375.6865 309.4414 -49272.9611 -27276.6858 310.3044 -431.2756 -382.5337 310387.2532 -0.7020 -1.2114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 315.377 LDB: ============== END OF LOAD BALANCING =============== 315.377 LDB: =============== DONE WITH MIGRATION ================ 315.378 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 315.715 LDB: Largest compute 106 load 0.039978 is 13.5% of average load 0.296947 LDB: Average compute 0.010288 is 3.5% of average load 0.296947 LDB: TIME 315.718 LOAD: AVG 0.296947 MAX 0.328606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 315.721 LOAD: AVG 0.296947 MAX 0.328606 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 315.722 LOAD: AVG 0.296947 MAX 0.3132 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 315.725 LDB: =============== DONE WITH MIGRATION ================ 315.728 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 213.89 60.3284 -64.4142 60.3284 129.236 13.2289 -64.4142 13.2289 382.117 GPRESSURE: 37000 133.119 90.31 35.7005 85.3861 127.888 -47.4907 -70.407 3.439 524.712 PRESSAVG: 37000 -11.7938 -67.2992 48.2384 -67.2992 7.95487 41.8684 48.2384 41.8684 7.43931 GPRESSAVG: 37000 -9.76871 -68.6225 48.253 -66.1434 7.33119 41.4075 48.4952 42.3306 6.20284 TIMING: 37000 CPU: 314.411, 0.00843952/step Wall: 314.411, 0.00843952/step, 0.147692 hours remaining, 3707.265625 MB of memory in use. ENERGY: 37000 1837.7777 10405.4407 6903.3731 81.1994 -67815.8604 -749.9224 0.0000 0.0000 21802.3680 -27535.6239 308.1003 -49337.9919 -27507.6257 311.3112 241.7479 261.9062 308309.0000 1.2001 1.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 -271.584 243.361 117.155 243.361 43.396 202.665 117.155 202.665 172.042 GPRESSURE: 37500 -295.427 198.642 123.522 169.007 215.901 73.1468 54.8846 303.749 122.338 PRESSAVG: 37500 7.34761 -38.8646 77.3569 -38.8646 -0.905368 45.9892 77.3569 45.9892 7.71915 GPRESSAVG: 37500 9.30186 -40.9677 78.6832 -40.3359 -1.99293 45.3174 76.0619 45.3694 8.39281 TIMING: 37500 CPU: 318.587, 0.00835303/step Wall: 318.587, 0.00835303/step, 0.145018 hours remaining, 3707.265625 MB of memory in use. ENERGY: 37500 1853.7360 10285.8987 6932.3588 73.7849 -68027.7242 -606.0146 0.0000 0.0000 21823.4197 -27664.5406 308.3978 -49487.9603 -27540.8986 309.5424 -18.7153 14.2708 309899.8663 4.7205 5.2339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 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 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 262.4 -131.006 -37.9868 -131.006 383.985 241.386 -37.9868 241.386 237.379 GPRESSURE: 38000 245.26 29.3777 49.6551 -150.17 523.532 21.8295 -53.7985 334.461 196.673 PRESSAVG: 38000 11.3094 -40.8368 38.7187 -40.8368 -0.136095 48.3854 38.7187 48.3854 -2.31372 GPRESSAVG: 38000 10.0407 -39.6532 40.4941 -39.5316 0.716152 47.0691 36.5865 48.0093 -1.44457 TIMING: 38000 CPU: 322.776, 0.00837753/step Wall: 322.776, 0.00837753/step, 0.14428 hours remaining, 3707.265625 MB of memory in use. ENERGY: 38000 1818.2557 10395.9541 6902.6513 71.4542 -68221.4054 -436.0952 0.0000 0.0000 22046.0445 -27423.1408 311.5438 -49469.1853 -27144.8871 308.7369 294.5880 321.8219 309273.2429 2.9532 3.1041 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 324.896 -488.977 -127.283 -488.977 -251.35 166.951 -127.283 166.951 378.298 GPRESSURE: 38500 428.939 -336.624 -225.58 -347.4 -177.921 302.554 -425.328 273.481 203.489 PRESSAVG: 38500 -2.45726 3.03717 6.17484 3.03717 11.0331 22.9778 6.17484 22.9778 -9.55382 GPRESSAVG: 38500 -1.77772 2.5598 4.20775 3.67277 9.5929 24.4352 5.75459 24.7742 -8.4881 TIMING: 38500 CPU: 326.952, 0.00835329/step Wall: 326.952, 0.00835329/step, 0.142702 hours remaining, 3707.265625 MB of memory in use. ENERGY: 38500 1869.6030 10287.6228 6945.1548 85.7037 -67854.2849 -659.8992 0.0000 0.0000 21931.4241 -27394.6757 309.9240 -49326.0998 -27270.8138 310.1287 150.6147 151.5025 310437.1843 -0.3260 -0.2243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 328.798 LDB: ============== END OF LOAD BALANCING =============== 328.798 LDB: =============== DONE WITH MIGRATION ================ 328.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 329.136 LDB: Largest compute 1466 load 0.037762 is 12.8% of average load 0.295900 LDB: Average compute 0.010230 is 3.5% of average load 0.295900 LDB: TIME 329.138 LOAD: AVG 0.2959 MAX 0.320914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 329.141 LOAD: AVG 0.2959 MAX 0.320914 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 329.144 LOAD: AVG 0.2959 MAX 0.312025 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 329.147 LDB: =============== DONE WITH MIGRATION ================ 329.149 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 -29.0767 -239.586 -37.3355 -239.586 -177.71 232.825 -37.3355 232.825 -675.423 GPRESSURE: 39000 -124.129 -299.545 -246.681 -89.9791 -104.552 155.8 -87.827 127.739 -670.956 PRESSAVG: 39000 -11.5047 -21.5087 -54.0993 -21.5087 0.56344 -3.67562 -54.0993 -3.67562 -11.5122 GPRESSAVG: 39000 -10.6163 -20.8737 -53.0516 -22.8604 2.18621 -5.15352 -55.0828 -4.31251 -11.2311 TIMING: 39000 CPU: 331.124, 0.0083421/step Wall: 331.124, 0.0083421/step, 0.141352 hours remaining, 3707.265625 MB of memory in use. ENERGY: 39000 1856.0838 10291.4988 6920.0787 82.1164 -67674.1622 -674.5475 0.0000 0.0000 21780.8424 -27418.0896 307.7961 -49198.9319 -27350.5882 310.4209 -294.0701 -299.8791 310946.3417 -7.4845 -6.5538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 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 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 3.40506 -34.8496 -10.3325 -34.8496 837.201 -35.8424 -10.3325 -35.8424 349.348 GPRESSURE: 39500 65.4946 -182.039 -148.762 -114.433 847.828 -44.1702 -110.995 -204.07 400.665 PRESSAVG: 39500 -6.01866 26.2331 25.2814 26.2331 -6.5281 -55.6396 25.2814 -55.6396 -11.251 GPRESSAVG: 39500 -6.31186 27.7599 24.4376 25.2423 -6.78728 -55.8556 25.7948 -52.4331 -9.18239 TIMING: 39500 CPU: 335.296, 0.008345/step Wall: 335.296, 0.008345/step, 0.140242 hours remaining, 3707.265625 MB of memory in use. ENERGY: 39500 1808.1228 10315.0880 6924.4686 72.4564 -67728.2023 -627.5778 0.0000 0.0000 22033.7024 -27201.9420 311.3694 -49235.6444 -26960.2335 309.7360 396.6514 437.9960 309686.8265 -7.9326 -7.4272 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 -501.065 -207.06 -313.589 -207.06 -120.269 383.481 -313.589 383.481 -612.406 GPRESSURE: 40000 -449.533 -152.944 -232.237 -314.34 -77.2327 243.488 -130.809 333.201 -561.433 PRESSAVG: 40000 14.5775 -24.4449 19.3469 -24.4449 12.5978 -60.7317 19.3469 -60.7317 -4.42768 GPRESSAVG: 40000 14.3362 -24.0842 17.9205 -24.8571 11.331 -59.0351 18.0176 -61.6653 -2.44847 TIMING: 40000 CPU: 339.482, 0.00837139/step Wall: 339.482, 0.00837139/step, 0.139523 hours remaining, 3707.265625 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 1913.6424 10374.6788 6867.5861 83.1875 -67736.6745 -846.5073 0.0000 0.0000 21731.4045 -27612.6825 307.0975 -49344.0871 -27486.3686 310.4352 -411.2463 -362.7327 310479.8102 7.5825 7.7396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 342.16 LDB: ============== END OF LOAD BALANCING =============== 342.16 LDB: =============== DONE WITH MIGRATION ================ 342.161 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 342.493 LDB: Largest compute 2898 load 0.038443 is 13.0% of average load 0.296436 LDB: Average compute 0.010219 is 3.4% of average load 0.296436 LDB: TIME 342.497 LOAD: AVG 0.296436 MAX 0.323427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 342.498 LOAD: AVG 0.296436 MAX 0.323427 PROXIES: TOTAL 1100 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 342.502 LOAD: AVG 0.296436 MAX 0.312657 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 342.505 LDB: =============== DONE WITH MIGRATION ================ 342.507 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 -493.999 94.7589 33.343 94.7589 -339.385 340.85 33.343 340.85 -650.462 GPRESSURE: 40500 -548.166 191.727 -47.1265 189.92 -274.331 428.185 287.733 277.971 -639.806 PRESSAVG: 40500 14.6616 -16.1359 24.5138 -16.1359 0.0415647 -50.4789 24.5138 -50.4789 -22.1361 GPRESSAVG: 40500 14.2539 -15.9979 21.9996 -15.2716 -0.873967 -50.4211 24.1638 -49.9919 -20.7487 TIMING: 40500 CPU: 343.695, 0.00842567/step Wall: 343.695, 0.00842567/step, 0.139258 hours remaining, 3707.265625 MB of memory in use. ENERGY: 40500 1866.9989 10397.1738 6851.0102 72.7650 -67790.6617 -774.7571 0.0000 0.0000 22064.2215 -27313.2494 311.8007 -49377.4709 -27091.2088 309.4785 -494.6153 -487.4343 310884.8558 -2.4777 -2.4563 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 -18.1544 -102.994 -57.1364 -102.994 833.896 214.605 -57.1364 214.605 249.605 GPRESSURE: 41000 -67.3822 40.5158 17.6183 47.9135 875.662 123.743 -132.923 82.3467 321.388 PRESSAVG: 41000 -4.9127 -28.0355 19.4929 -28.0355 19.1855 -1.01543 19.4929 -1.01543 -5.56426 GPRESSAVG: 41000 -5.90985 -27.5019 18.2222 -28.475 17.3742 -1.41656 20.6882 -0.281826 -4.6272 TIMING: 41000 CPU: 347.89, 0.0083918/step Wall: 347.89, 0.0083918/step, 0.137532 hours remaining, 3707.265625 MB of memory in use. ENERGY: 41000 1822.1602 10379.6820 6926.2847 70.6308 -67799.4606 -678.8605 0.0000 0.0000 21982.2263 -27297.3371 310.6419 -49279.5634 -27025.6642 309.6478 355.1157 376.5561 309848.1399 2.9029 2.2790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -64.0535 -111.275 -204.444 -111.275 591.474 35.3132 -204.444 35.3132 -312.8 GPRESSURE: 41500 -34.6241 -323.582 -151.914 66.3585 582.134 101.2 -91.1418 -57.8904 -188.55 PRESSAVG: 41500 -11.5895 -37.4687 53.5806 -37.4687 5.6462 55.6383 53.5806 55.6383 -10.4854 GPRESSAVG: 41500 -10.6636 -38.2824 52.7144 -38.7341 5.55284 55.9198 53.444 54.3026 -8.14992 TIMING: 41500 CPU: 352.106, 0.00843195/step Wall: 352.106, 0.00843195/step, 0.137019 hours remaining, 3707.265625 MB of memory in use. ENERGY: 41500 1856.0328 10326.9944 6899.6658 74.3789 -67650.5907 -721.8119 0.0000 0.0000 21947.2642 -27268.0665 310.1479 -49215.3307 -27067.3450 310.3846 71.5402 119.6535 308504.6426 -5.4762 -4.4202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 355.63 LDB: ============== END OF LOAD BALANCING =============== 355.631 LDB: =============== DONE WITH MIGRATION ================ 355.631 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 355.97 LDB: Largest compute 1972 load 0.038701 is 13.0% of average load 0.296787 LDB: Average compute 0.010245 is 3.5% of average load 0.296787 LDB: TIME 355.973 LOAD: AVG 0.296787 MAX 0.322795 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 355.975 LOAD: AVG 0.296787 MAX 0.322795 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 355.981 LOAD: AVG 0.296787 MAX 0.312997 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 355.983 LDB: =============== DONE WITH MIGRATION ================ 355.985 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 -627.649 -562.586 202.815 -562.586 -298.997 244.344 202.815 244.344 -1235.34 GPRESSURE: 42000 -646.27 -353.328 230.545 -306.18 -276.535 277.081 219.806 260.146 -1221.65 PRESSAVG: 42000 17.7548 -44.5024 20.2583 -44.5024 -3.34441 -6.51289 20.2583 -6.51289 7.5435 GPRESSAVG: 42000 17.5154 -45.1485 21.6596 -43.9257 -3.94304 -6.0608 19.6988 -7.189 8.1766 TIMING: 42000 CPU: 356.319, 0.00842517/step Wall: 356.319, 0.00842517/step, 0.135739 hours remaining, 3707.265625 MB of memory in use. ENERGY: 42000 1902.4832 10275.5313 6878.4028 79.0701 -67716.7459 -801.4997 0.0000 0.0000 22098.6154 -27284.1429 312.2867 -49382.7582 -27054.3394 309.8326 -720.6617 -714.8194 311241.3275 7.3180 7.2497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -7.32008 325.291 -240.012 325.291 267.252 17.9713 -240.012 17.9713 564.77 GPRESSURE: 42500 234.113 309.979 -244.236 125.689 159.38 45.9323 -247.182 -254.757 531.271 PRESSAVG: 42500 21.9165 -14.9371 0.262457 -14.9371 -18.2417 34.4146 0.262457 34.4146 -7.41443 GPRESSAVG: 42500 23.5334 -17.8807 1.67753 -14.096 -18.5065 36.5628 -0.488516 34.7784 -8.16297 TIMING: 42500 CPU: 360.508, 0.00837718/step Wall: 360.508, 0.00837718/step, 0.133802 hours remaining, 3707.265625 MB of memory in use. ENERGY: 42500 1876.4964 10303.7774 6866.5188 86.1309 -67753.7784 -632.5077 0.0000 0.0000 21940.0065 -27313.3561 310.0453 -49253.3627 -27251.3596 310.7771 274.9008 308.2548 308566.0124 -1.2465 -1.0454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 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 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 -208.368 98.7335 205.743 98.7335 -102.19 159.444 205.743 159.444 -494.934 GPRESSURE: 43000 -88.0629 36.9828 307.333 118.156 -211.666 174.73 252.01 87.4754 -323.484 PRESSAVG: 43000 6.29003 -35.5966 -25.3106 -35.5966 11.1507 46.825 -25.3106 46.825 2.82337 GPRESSAVG: 43000 4.59873 -35.5436 -25.6825 -34.634 11.2635 46.3678 -24.4174 47.1568 2.5959 TIMING: 43000 CPU: 364.733, 0.00845052/step Wall: 364.733, 0.00845052/step, 0.1338 hours remaining, 3707.265625 MB of memory in use. ENERGY: 43000 1893.1636 10355.3470 6819.7766 89.0949 -67758.0722 -652.0179 0.0000 0.0000 22071.1843 -27181.5238 311.8990 -49252.7080 -26899.3644 309.9803 -268.4978 -207.7375 310691.4139 6.7547 6.1527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 369.096 LDB: ============== END OF LOAD BALANCING =============== 369.096 LDB: =============== DONE WITH MIGRATION ================ 369.097 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 369.438 LDB: Largest compute 106 load 0.039467 is 13.4% of average load 0.295220 LDB: Average compute 0.010198 is 3.5% of average load 0.295220 LDB: TIME 369.441 LOAD: AVG 0.29522 MAX 0.328623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 369.444 LOAD: AVG 0.29522 MAX 0.328623 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 369.448 LOAD: AVG 0.29522 MAX 0.311321 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 369.45 LDB: =============== DONE WITH MIGRATION ================ 369.452 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -573.497 119.388 146.881 119.388 -552.654 -409.83 146.881 -409.83 -409.491 GPRESSURE: 43500 -569.303 -118.854 -26.8509 199.018 -469.349 -348.436 -69.7999 -325.532 -412.693 PRESSAVG: 43500 4.43654 35.8902 52.3008 35.8902 -9.22993 19.9753 52.3008 19.9753 0.889692 GPRESSAVG: 43500 4.21231 37.8978 52.1085 35.7913 -7.41033 19.2951 51.1914 20.48 1.35714 TIMING: 43500 CPU: 368.944, 0.00842261/step Wall: 368.944, 0.00842261/step, 0.132188 hours remaining, 3707.265625 MB of memory in use. ENERGY: 43500 1912.3730 10348.9907 6867.8786 90.3178 -67898.7431 -570.3578 0.0000 0.0000 21749.3387 -27500.2022 307.3509 -49249.5409 -27460.6797 311.4879 -511.8807 -483.7814 311594.3639 -1.3012 -0.6136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 797.096 30.995 -292.162 30.995 367.204 -10.7044 -292.162 -10.7044 461.604 GPRESSURE: 44000 762.777 -176.525 -324.505 -76.4251 389.104 55.9708 -312.625 -260.458 523.772 PRESSAVG: 44000 -13.3608 10.1464 74.6923 10.1464 1.22553 -11.1713 74.6923 -11.1713 -13.1508 GPRESSAVG: 44000 -12.4135 9.74005 77.3924 8.91319 1.21003 -11.3057 73.7883 -10.1946 -12.8773 TIMING: 44000 CPU: 373.141, 0.00839294/step Wall: 373.141, 0.00839294/step, 0.130557 hours remaining, 3707.265625 MB of memory in use. ENERGY: 44000 1855.2217 10384.7661 6844.6067 71.1766 -67803.2758 -631.7511 0.0000 0.0000 22042.2250 -27237.0308 311.4898 -49279.2558 -27045.1550 310.6054 541.9678 558.5507 309776.6869 -8.4287 -8.0270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 -714.006 231.296 14.1948 231.296 -365.834 -317.381 14.1948 -317.381 -100.984 GPRESSURE: 44500 -567.263 69.1217 60.7856 111.095 -312.475 -345.33 -41.878 -38.3741 -204.179 PRESSAVG: 44500 -0.976744 -34.267 32.2081 -34.267 -11.6407 -19.7148 32.2081 -19.7148 12.875 GPRESSAVG: 44500 0.114109 -33.7687 31.9003 -35.2468 -11.6891 -18.5503 33.6297 -20.1183 11.6174 TIMING: 44500 CPU: 377.317, 0.00835359/step Wall: 377.317, 0.00835359/step, 0.128785 hours remaining, 3707.265625 MB of memory in use. ENERGY: 44500 1860.0536 10364.9327 6851.1913 78.8692 -67753.0450 -820.2354 0.0000 0.0000 21823.9319 -27594.3018 308.4050 -49418.2336 -27493.1057 310.5467 -393.6081 -361.3058 310201.6582 0.0859 0.0141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 382.574 LDB: ============== END OF LOAD BALANCING =============== 382.574 LDB: =============== DONE WITH MIGRATION ================ 382.576 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 382.907 LDB: Largest compute 3244 load 0.039989 is 13.5% of average load 0.295763 LDB: Average compute 0.010198 is 3.4% of average load 0.295763 LDB: TIME 382.91 LOAD: AVG 0.295763 MAX 0.325357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 382.912 LOAD: AVG 0.295763 MAX 0.325357 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 382.916 LOAD: AVG 0.295763 MAX 0.31166 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 382.918 LDB: =============== DONE WITH MIGRATION ================ 382.92 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 193.88 -208.713 550.126 -208.713 -109.382 8.9376 550.126 8.9376 1003.25 GPRESSURE: 45000 189.217 -36.0808 453.866 -321.43 53.2098 22.9098 496.773 224.554 852.333 PRESSAVG: 45000 -10.3898 -55.0224 83.2454 -55.0224 6.95262 -12.2724 83.2454 -12.2724 1.08366 GPRESSAVG: 45000 -10.8566 -55.4807 81.6384 -53.5106 6.08955 -11.0087 82.5847 -14.1974 3.14395 TIMING: 45000 CPU: 381.597, 0.00855846/step Wall: 381.597, 0.00855846/step, 0.130754 hours remaining, 3707.265625 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 1869.9226 10452.5267 6838.1563 85.0170 -68001.3374 -486.7124 0.0000 0.0000 21976.6348 -27265.7924 310.5629 -49242.4272 -27143.0260 310.1156 362.5821 364.9201 309651.4316 -0.7845 -0.5410 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 -95.6031 -97.4414 488.633 -97.4414 144.257 365.492 488.633 365.492 -872.334 GPRESSURE: 45500 -201.523 -235.794 436.559 -155.447 145.982 171.958 570.876 313.059 -782.287 PRESSAVG: 45500 -0.443898 -61.0867 64.2088 -61.0867 3.46704 23.1385 64.2088 23.1385 13.1502 GPRESSAVG: 45500 -0.36223 -61.0342 63.5648 -63.2295 4.2411 20.8608 66.9084 27.493 11.4459 TIMING: 45500 CPU: 385.777, 0.0083597/step Wall: 385.777, 0.0083597/step, 0.126557 hours remaining, 3707.265625 MB of memory in use. ENERGY: 45500 1846.4241 10373.4134 6758.0555 84.0692 -67619.6056 -805.5992 0.0000 0.0000 21839.6209 -27523.6216 308.6267 -49363.2426 -27418.9653 311.1561 -274.5602 -279.2759 310102.4186 5.3911 5.1083 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 -901.609 -72.6293 21.7857 -72.6293 -170.959 139.975 21.7857 139.975 507.549 GPRESSURE: 46000 -809.179 -80.6952 -8.11286 -92.5369 -299.053 170.353 102.978 156.761 569.874 PRESSAVG: 46000 16.5486 51.0599 34.0184 51.0599 -17.0608 -31.0726 34.0184 -31.0726 12.178 GPRESSAVG: 46000 16.2541 51.8998 32.9876 49.8381 -19.2887 -30.3418 32.3138 -31.9373 12.1597 TIMING: 46000 CPU: 389.996, 0.00843931/step Wall: 389.996, 0.00843931/step, 0.12659 hours remaining, 3707.265625 MB of memory in use. ENERGY: 46000 1818.1042 10277.2130 6826.8649 71.4389 -67952.9825 -730.7032 0.0000 0.0000 22096.3964 -27593.6683 312.2553 -49690.0647 -27392.4336 309.0095 -188.3394 -179.4527 309261.5175 3.8886 3.0417 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 -128.507 307.239 39.5219 307.239 -58.2537 -18.1948 39.5219 -18.1948 -56.25 GPRESSURE: 46500 -75.6986 273.153 8.20243 313.772 9.49636 -10.2287 97.7488 -14.9802 -139.114 PRESSAVG: 46500 0.289454 6.44267 69.6499 6.44267 14.3303 12.9126 69.6499 12.9126 -2.45784 GPRESSAVG: 46500 0.47585 5.81039 68.3583 7.05273 14.1426 13.4787 68.3233 10.4573 -4.06783 TIMING: 46500 CPU: 394.167, 0.00834121/step Wall: 394.167, 0.00834121/step, 0.12396 hours remaining, 3707.265625 MB of memory in use. ENERGY: 46500 1848.4347 10474.9726 6903.6481 80.4813 -67867.4046 -677.9858 0.0000 0.0000 21804.9016 -27432.9520 308.1361 -49237.8536 -27319.3587 310.2846 -81.0035 -68.4389 308749.8314 4.0540 3.5169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 396.013 LDB: ============== END OF LOAD BALANCING =============== 396.013 LDB: =============== DONE WITH MIGRATION ================ 396.014 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 396.348 LDB: Largest compute 106 load 0.039524 is 13.3% of average load 0.296743 LDB: Average compute 0.010234 is 3.4% of average load 0.296743 LDB: TIME 396.352 LOAD: AVG 0.296743 MAX 0.323241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 396.353 LOAD: AVG 0.296743 MAX 0.323241 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 396.357 LOAD: AVG 0.296743 MAX 0.312677 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 396.359 LDB: =============== DONE WITH MIGRATION ================ 396.361 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 29.5834 88.2764 -27.2791 88.2764 437.96 -81.1966 -27.2791 -81.1966 510.691 GPRESSURE: 47000 180.246 170.518 -14.6881 -16.8289 305.187 -89.8177 189.243 -27.664 656.396 PRESSAVG: 47000 13.8232 -5.27875 76.9324 -5.27875 -5.65293 7.90362 76.9324 7.90362 9.50766 GPRESSAVG: 47000 13.7897 -6.92966 76.6585 -4.0317 -4.37791 9.7965 76.3884 6.06339 8.82752 TIMING: 47000 CPU: 398.38, 0.00842716/step Wall: 398.38, 0.00842716/step, 0.124067 hours remaining, 3707.265625 MB of memory in use. ENERGY: 47000 1818.0203 10425.7073 6856.2559 73.7650 -68131.7740 -525.5239 0.0000 0.0000 21879.9257 -27603.6237 309.1963 -49483.5495 -27457.3693 309.5095 326.0783 380.6099 309233.1274 5.8927 6.0798 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 593.346 228.323 513.593 228.323 -392.837 24.6196 513.593 24.6196 467.742 GPRESSURE: 47500 491.288 247.494 362.105 193.637 -143.731 74.4605 262.869 -207.299 325.887 PRESSAVG: 47500 13.0199 -3.11218 5.38092 -3.11218 12.2109 -1.59965 5.38093 -1.59965 -3.13021 GPRESSAVG: 47500 13.1175 -2.97276 3.35589 -4.28054 12.6341 -1.31463 6.12225 -1.40912 -3.02405 TIMING: 47500 CPU: 402.58, 0.00839919/step Wall: 402.58, 0.00839919/step, 0.122488 hours remaining, 3707.265625 MB of memory in use. ENERGY: 47500 1849.3774 10406.3140 6860.7058 86.6264 -67670.0913 -659.3221 0.0000 0.0000 22085.4226 -27040.9671 312.1003 -49126.3897 -26827.7886 310.4443 222.7501 224.4812 309664.1565 7.3669 7.5759 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 582.894 80.8604 -98.7427 80.8604 659.299 77.344 -98.7427 77.344 798.304 GPRESSURE: 48000 584.594 -133.674 4.94586 24.7522 740.457 -78.3179 -329.645 16.989 664.342 PRESSAVG: 48000 -1.3303 -26.9136 -30.625 -26.9136 0.257237 -20.4332 -30.625 -20.4332 15.3768 GPRESSAVG: 48000 -1.3015 -26.0945 -30.4117 -26.7346 0.430231 -20.845 -31.7498 -18.912 15.5982 TIMING: 48000 CPU: 406.886, 0.00861158/step Wall: 406.886, 0.00861158/step, 0.12439 hours remaining, 3707.265625 MB of memory in use. ENERGY: 48000 1854.9094 10480.1221 6877.5397 81.6051 -67838.9550 -528.0157 0.0000 0.0000 21747.4673 -27325.3272 307.3244 -49072.7944 -27347.3266 311.9195 680.1657 663.1310 310675.7371 4.7679 4.9090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 409.556 LDB: ============== END OF LOAD BALANCING =============== 409.557 LDB: =============== DONE WITH MIGRATION ================ 409.558 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 409.891 LDB: Largest compute 106 load 0.041885 is 14.2% of average load 0.295915 LDB: Average compute 0.010223 is 3.5% of average load 0.295915 LDB: TIME 409.893 LOAD: AVG 0.295915 MAX 0.323478 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 409.896 LOAD: AVG 0.295915 MAX 0.323478 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 409.898 LOAD: AVG 0.295915 MAX 0.311784 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 409.901 LDB: =============== DONE WITH MIGRATION ================ 409.904 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 -82.833 14.0877 -440.365 14.0877 769.56 123.473 -440.365 123.473 1517.22 GPRESSURE: 48500 -54.4104 -134.26 -401.422 68.8256 816.939 62.8328 -130.326 316.363 1491.96 PRESSAVG: 48500 4.55095 -85.5251 -20.8825 -85.5251 -6.75495 -67.0923 -20.8825 -67.0923 -16.121 GPRESSAVG: 48500 6.15208 -83.8098 -20.3203 -87.6416 -6.14093 -67.3496 -18.6381 -67.7614 -16.3225 TIMING: 48500 CPU: 411.094, 0.00841728/step Wall: 411.094, 0.00841728/step, 0.120414 hours remaining, 3707.265625 MB of memory in use. ENERGY: 48500 1828.9176 10313.1884 6808.8901 81.9863 -68005.9116 -456.7602 0.0000 0.0000 21849.7949 -27579.8944 308.7705 -49429.6894 -27512.5956 309.9022 734.6491 751.4975 309953.6843 -6.1083 -5.4371 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 -564.69 230.082 282.676 230.082 16.5574 23.5649 282.676 23.5649 -289.219 GPRESSURE: 49000 -451.084 189.345 140.783 241.656 119.708 20.1755 222.335 83.6948 -453.587 PRESSAVG: 49000 12.5908 -62.0584 -4.80999 -62.0584 -2.62342 -5.94554 -4.80999 -5.94554 5.13172 GPRESSAVG: 49000 11.8769 -64.2361 -5.1401 -60.4418 -2.43858 -3.70469 -5.83974 -8.39882 5.30244 TIMING: 49000 CPU: 415.284, 0.00838001/step Wall: 415.284, 0.00838001/step, 0.118717 hours remaining, 3707.265625 MB of memory in use. ENERGY: 49000 1795.0845 10267.4350 6859.6539 93.0854 -67704.2852 -807.7760 0.0000 0.0000 22201.3704 -27295.4320 313.7388 -49496.8024 -26970.9027 308.5517 -279.1175 -261.6541 310821.8724 5.0331 4.9136 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 -62.9663 -538.948 -71.135 -538.948 -123.773 530.159 -71.135 530.159 -1033.28 GPRESSURE: 49500 -53.2054 -237.078 41.7566 -657.939 -38.2296 492.338 -118.194 698.453 -1161.71 PRESSAVG: 49500 22.675 -85.2308 7.48745 -85.2308 7.0383 -87.3398 7.48745 -87.3398 1.92664 GPRESSAVG: 49500 21.398 -81.1388 7.10792 -86.5346 5.29113 -87.279 10.2001 -85.2858 2.0252 TIMING: 49500 CPU: 419.494, 0.00841894/step Wall: 419.494, 0.00841894/step, 0.118099 hours remaining, 3707.265625 MB of memory in use. ENERGY: 49500 1898.3317 10355.7597 6774.7576 87.2928 -67638.2779 -952.2452 0.0000 0.0000 22000.2367 -27474.1445 310.8965 -49474.3812 -27335.7435 309.6562 -406.6726 -417.7157 310448.7605 10.5467 9.5715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 423.025 LDB: ============== END OF LOAD BALANCING =============== 423.025 LDB: =============== DONE WITH MIGRATION ================ 423.026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 423.366 LDB: Largest compute 1642 load 0.041173 is 13.9% of average load 0.296844 LDB: Average compute 0.010247 is 3.5% of average load 0.296844 LDB: TIME 423.369 LOAD: AVG 0.296844 MAX 0.326232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 423.372 LOAD: AVG 0.296844 MAX 0.326232 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 423.377 LOAD: AVG 0.296844 MAX 0.313064 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 423.38 LDB: =============== DONE WITH MIGRATION ================ 423.382 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 -424.137 -5.43288 -408.254 -5.43288 14.869 -195.733 -408.254 -195.733 -177.393 GPRESSURE: 50000 -389.145 -90.2301 -288.056 274.827 43.2532 -352.107 -283.323 -139.769 -110.451 PRESSAVG: 50000 2.10446 7.59979 -4.71701 7.59979 -1.7615 30.8364 -4.71701 30.8364 -4.85767 GPRESSAVG: 50000 3.12876 5.5453 -5.6625 10.016 -4.13017 30.4627 -4.00107 28.6652 -5.10043 TIMING: 50000 CPU: 423.811, 0.00863438/step Wall: 423.811, 0.00863438/step, 0.119922 hours remaining, 3707.265625 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 1877.3781 10432.9485 6830.0590 85.2905 -67679.8049 -715.9523 0.0000 0.0000 21953.6039 -27216.4770 310.2375 -49170.0810 -26989.9622 310.1369 -195.5537 -152.1145 311001.1706 -1.5049 -2.0339 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 777.479 -7.25744 -0.667494 -7.25744 183.552 89.044 -0.667494 89.044 246.077 GPRESSURE: 50500 768.953 19.8623 44.9213 43.955 131.739 -34.8678 67.4229 -115.548 362.578 PRESSAVG: 50500 2.50233 10.501 -0.872396 10.501 -11.1212 30.2692 -0.872395 30.2692 2.25386 GPRESSAVG: 50500 4.07499 11.103 -4.05927 7.3809 -12.1257 29.5896 0.118065 32.1118 -0.102609 TIMING: 50500 CPU: 427.999, 0.008375/step Wall: 427.999, 0.008375/step, 0.115156 hours remaining, 3707.265625 MB of memory in use. ENERGY: 50500 1879.9084 10473.9530 6859.5560 82.4894 -67746.4285 -724.5817 0.0000 0.0000 21817.9974 -27357.1060 308.3211 -49175.1034 -27254.5582 311.3996 402.3695 421.0899 310233.1433 -2.1217 -2.7178 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 171.529 -168.277 -244.714 -168.277 221.409 74.8337 -244.714 74.8337 222.645 GPRESSURE: 51000 83.2418 -161.14 -236.149 -94.0384 274.886 165.04 -161.303 223.516 244.926 PRESSAVG: 51000 2.02717 52.6945 44.8399 52.6945 -0.622244 -12.3845 44.8399 -12.3845 -1.08341 GPRESSAVG: 51000 0.886066 54.4037 41.3076 53.8545 -0.231632 -13.5525 45.704 -10.6749 0.569173 TIMING: 51000 CPU: 432.16, 0.00832322/step Wall: 432.16, 0.00832322/step, 0.113288 hours remaining, 3707.265625 MB of memory in use. ENERGY: 51000 1863.2651 10366.4243 6856.7404 67.5830 -67518.8403 -859.2455 0.0000 0.0000 21723.1230 -27500.9501 306.9804 -49224.0731 -27507.5055 311.5692 205.1946 201.0181 309174.9300 0.1072 0.4079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 436.49 LDB: ============== END OF LOAD BALANCING =============== 436.49 LDB: =============== DONE WITH MIGRATION ================ 436.491 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 436.829 LDB: Largest compute 2957 load 0.038937 is 13.1% of average load 0.296936 LDB: Average compute 0.010272 is 3.5% of average load 0.296936 LDB: TIME 436.833 LOAD: AVG 0.296936 MAX 0.330094 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 436.834 LOAD: AVG 0.296936 MAX 0.330094 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 436.839 LOAD: AVG 0.296936 MAX 0.313125 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 436.841 LDB: =============== DONE WITH MIGRATION ================ 436.844 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 -504.064 71.988 67.942 71.988 -752.624 129.153 67.942 129.153 -692.685 GPRESSURE: 51500 -441.982 -33.4238 95.1124 116.996 -774.181 111.811 147.417 -168.059 -698.75 PRESSAVG: 51500 -2.21954 -12.4194 2.05805 -12.4194 19.3759 -88.8131 2.05805 -88.8131 0.310754 GPRESSAVG: 51500 -0.0619769 -12.9795 1.51394 -14.3362 19.1961 -88.193 2.62223 -89.561 -1.50974 TIMING: 51500 CPU: 436.346, 0.00837221/step Wall: 436.346, 0.00837221/step, 0.112792 hours remaining, 3707.265625 MB of memory in use. ENERGY: 51500 1890.5382 10377.9968 6844.5821 81.6950 -67257.3283 -1028.6895 0.0000 0.0000 21953.6187 -27137.5871 310.2377 -49091.2058 -26965.6491 310.2219 -649.7910 -638.3045 310705.7773 5.8224 5.8748 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 -28.2092 -269.098 269.814 -269.098 339.071 13.3983 269.814 13.3983 -503.268 GPRESSURE: 52000 182.438 -32.0196 136.369 -125.708 325.928 70.2349 262.857 -161.719 -602.767 PRESSAVG: 52000 -1.47107 2.82092 26.8746 2.82092 -5.44301 -62.3204 26.8746 -62.3204 9.16259 GPRESSAVG: 52000 -2.47773 3.95804 25.5708 2.27973 -6.24377 -61.3211 26.3107 -62.6918 8.48582 TIMING: 52000 CPU: 440.516, 0.00833848/step Wall: 440.516, 0.00833848/step, 0.11118 hours remaining, 3707.265625 MB of memory in use. ENERGY: 52000 1835.7734 10449.8157 6864.6527 87.8962 -67654.2304 -685.3733 0.0000 0.0000 21800.7067 -27300.7590 308.0768 -49101.4657 -27169.6627 311.0236 -64.1356 -31.4671 310637.6341 0.7495 -0.0786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 169.031 -108.277 -527.95 -108.277 566.219 -496.198 -527.95 -496.198 -36.2459 GPRESSURE: 52500 294.778 -130.77 -425.261 -66.1591 493.754 -445.281 -376.414 -408.053 -29.1877 PRESSAVG: 52500 -3.48766 -9.42011 15.6497 -9.42011 -22.4452 -47.8199 15.6497 -47.8199 -3.47644 GPRESSAVG: 52500 -3.83319 -9.87332 15.4676 -10.5579 -21.1141 -50.2756 16.2899 -49.3178 -2.72124 TIMING: 52500 CPU: 444.712, 0.00839208/step Wall: 444.712, 0.00839208/step, 0.110729 hours remaining, 3707.265625 MB of memory in use. ENERGY: 52500 1873.6381 10329.7810 6835.3746 83.4143 -67873.7411 -569.2716 0.0000 0.0000 22146.1753 -27174.6295 312.9588 -49320.8047 -26944.1716 310.0194 233.0011 253.1149 309651.2448 -9.8031 -9.2228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 449.917 LDB: ============== END OF LOAD BALANCING =============== 449.917 LDB: =============== DONE WITH MIGRATION ================ 449.918 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 450.251 LDB: Largest compute 3361 load 0.038988 is 13.1% of average load 0.296552 LDB: Average compute 0.010224 is 3.4% of average load 0.296552 LDB: TIME 450.253 LOAD: AVG 0.296552 MAX 0.327987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3707.27 MB LDB: TIME 450.256 LOAD: AVG 0.296552 MAX 0.327987 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: TIME 450.258 LOAD: AVG 0.296552 MAX 0.312788 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3707.27 MB LDB: ============== END OF LOAD BALANCING =============== 450.261 LDB: =============== DONE WITH MIGRATION ================ 450.264 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 370.924 -69.6037 -265.303 -69.6037 331.572 -175.17 -265.303 -175.17 574.82 GPRESSURE: 53000 434.064 -60.3353 -149.876 -179.245 250.505 -217.577 -285.563 -255.949 690.905 PRESSAVG: 53000 -9.38803 8.32025 -28.6142 8.32025 2.13261 -14.0655 -28.6142 -14.0655 8.20148 GPRESSAVG: 53000 -10.3406 10.0591 -29.6422 8.29477 1.87109 -12.0301 -28.5238 -14.2039 7.27023 TIMING: 53000 CPU: 448.938, 0.00845273/step Wall: 448.938, 0.00845273/step, 0.110355 hours remaining, 3713.265625 MB of memory in use. ENERGY: 53000 1861.1159 10315.3014 6840.7456 87.7147 -68104.6865 -449.5977 0.0000 0.0000 21908.6003 -27540.8062 309.6015 -49449.4065 -27293.0514 309.4768 425.7720 458.4913 309376.2784 0.3154 -0.3998 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 31.9596 80.2723 83.8528 80.2723 -248.134 172.188 83.8528 172.188 -673.6 GPRESSURE: 53500 144.526 118.364 57.309 -33.3473 -261.666 124.349 144.08 31.0151 -736.273 PRESSAVG: 53500 -6.67395 18.1564 33.9467 18.1564 -6.03098 -17.7206 33.9467 -17.7206 -5.8213 GPRESSAVG: 53500 -6.53281 17.5465 32.1056 17.8704 -7.66621 -17.3544 33.8152 -19.4432 -6.28271 TIMING: 53500 CPU: 453.107, 0.00833784/step Wall: 453.107, 0.00833784/step, 0.107697 hours remaining, 3713.265625 MB of memory in use. ENERGY: 53500 1860.3729 10289.1712 6839.3286 71.1994 -67784.9817 -693.0766 0.0000 0.0000 21789.7141 -27628.2720 307.9215 -49417.9862 -27549.0436 309.3701 -296.5914 -284.4709 311147.8107 -6.1754 -6.8272 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 -33.3726 -64.5602 -400.479 -64.5602 82.1788 -62.7386 -400.479 -62.7386 274.907 GPRESSURE: 54000 164.851 -65.6166 -488.437 -163.659 41.7203 -173.798 -122.164 28.5089 211.239 PRESSAVG: 54000 4.37775 50.5533 10.0128 50.5533 -17.5563 -12.5452 10.0128 -12.5452 -0.572726 GPRESSAVG: 54000 4.66324 49.5409 11.1369 48.6888 -16.6716 -11.8124 11.7341 -12.8482 -0.595036 TIMING: 54000 CPU: 457.305, 0.00839593/step Wall: 457.305, 0.00839593/step, 0.107281 hours remaining, 3713.265625 MB of memory in use. ENERGY: 54000 1865.5617 10462.7792 6869.7377 75.0103 -67934.2996 -648.0155 0.0000 0.0000 21733.3244 -27575.9019 307.1246 -49309.2263 -27444.0320 309.9056 107.9044 139.2702 310178.7670 -4.5838 -4.2011 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 -314.14 -230.763 -262.017 -230.763 -447.083 -420.044 -262.017 -420.044 454.755 GPRESSURE: 54500 -281.93 -80.7529 -73.0091 -4.2152 -542.713 -388.792 -258.298 -520.061 486.854 PRESSAVG: 54500 -10.2736 47.2775 4.69873 47.2775 7.66033 59.7274 4.69873 59.7274 5.141 GPRESSAVG: 54500 -10.1642 46.1457 5.31095 47.201 5.94728 59.7149 2.63414 59.3282 5.5653 TIMING: 54500 CPU: 461.512, 0.0084135/step Wall: 461.512, 0.0084135/step, 0.106337 hours remaining, 3713.265625 MB of memory in use. ENERGY: 54500 1830.5232 10341.3843 6800.5188 80.7988 -67630.3163 -861.2288 0.0000 0.0000 21919.3256 -27518.9944 309.7531 -49438.3200 -27368.0006 308.6744 -102.1563 -112.5962 310568.7724 0.8426 0.4495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 463.356 LDB: ============== END OF LOAD BALANCING =============== 463.356 LDB: =============== DONE WITH MIGRATION ================ 463.357 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 463.689 LDB: Largest compute 798 load 0.038046 is 12.8% of average load 0.296276 LDB: Average compute 0.010231 is 3.5% of average load 0.296276 LDB: TIME 463.692 LOAD: AVG 0.296276 MAX 0.322459 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3713.27 MB LDB: TIME 463.694 LOAD: AVG 0.296276 MAX 0.322459 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3713.27 MB LDB: TIME 463.697 LOAD: AVG 0.296276 MAX 0.312299 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3713.27 MB LDB: ============== END OF LOAD BALANCING =============== 463.7 LDB: =============== DONE WITH MIGRATION ================ 463.702 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 414.293 -36.8991 44.6443 -36.8991 369.942 135.344 44.6443 135.344 -449.117 GPRESSURE: 55000 507.419 142.088 115.181 -109.994 234.726 6.41359 -70.0093 153.843 -345.891 PRESSAVG: 55000 8.19497 56.4054 -48.7432 56.4054 18.2224 84.7471 -48.7432 84.7471 14.2414 GPRESSAVG: 55000 6.82254 56.3452 -48.8171 56.5245 16.9189 82.3214 -50.1407 85.0065 13.8213 TIMING: 55000 CPU: 465.774, 0.00852578/step Wall: 465.774, 0.00852578/step, 0.106572 hours remaining, 3713.265625 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 1783.1216 10324.4132 6831.1783 84.3362 -67954.4705 -533.8855 0.0000 0.0000 22033.3890 -27431.9178 311.3649 -49465.3067 -27198.4744 308.1855 111.7062 132.0846 310546.2016 13.5529 12.5209 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 -177.209 -211.461 299.544 -211.461 400.578 119.642 299.544 119.642 -365.161 GPRESSURE: 55500 -273.011 -220.985 317.822 -338.419 508.939 180.578 70.8807 204.71 -323.62 PRESSAVG: 55500 -0.191959 17.9844 15.4156 17.9844 -8.8911 45.0585 15.4156 45.0585 15.4569 GPRESSAVG: 55500 -0.38064 18.1409 15.9016 17.2652 -7.40692 46.6223 17.2635 46.3082 14.9756 TIMING: 55500 CPU: 469.98, 0.00841152/step Wall: 469.98, 0.00841152/step, 0.103976 hours remaining, 3713.265625 MB of memory in use. ENERGY: 55500 1929.6672 10179.1220 6893.9208 81.8067 -67680.1241 -771.9586 0.0000 0.0000 22051.5016 -27316.0644 311.6209 -49367.5660 -27073.9764 309.8555 -47.2639 -29.2305 309953.7881 2.1246 2.3960 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 -214.158 14.3473 -611.31 14.3473 -712.448 14.6703 -611.31 14.6703 -1380.86 GPRESSURE: 56000 -396.221 -65.3961 -475.703 197.2 -532.929 40.4166 -661.44 88.2942 -1329.75 PRESSAVG: 56000 -19.0925 7.66517 -13.7622 7.66517 16.1488 17.7411 -13.7622 17.7411 6.31976 GPRESSAVG: 56000 -18.4694 7.4015 -13.2462 6.73728 14.4605 16.0325 -15.6717 18.4742 5.4994 TIMING: 56000 CPU: 474.187, 0.00841297/step Wall: 474.187, 0.00841297/step, 0.102825 hours remaining, 3713.265625 MB of memory in use. ENERGY: 56000 1801.0422 10389.3335 6793.1735 81.4910 -67715.4984 -762.3989 0.0000 0.0000 21859.1893 -27553.6679 308.9032 -49412.8572 -27382.1417 309.3780 -769.1561 -752.9680 311796.2376 1.1254 0.4968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 476.864 LDB: ============== END OF LOAD BALANCING =============== 476.864 LDB: =============== DONE WITH MIGRATION ================ 476.865 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 477.2 LDB: Largest compute 106 load 0.040961 is 13.8% of average load 0.296287 LDB: Average compute 0.010221 is 3.4% of average load 0.296287 LDB: TIME 477.202 LOAD: AVG 0.296287 MAX 0.320996 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3713.27 MB LDB: TIME 477.205 LOAD: AVG 0.296287 MAX 0.320996 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3713.27 MB LDB: TIME 477.208 LOAD: AVG 0.296287 MAX 0.312402 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3713.27 MB LDB: ============== END OF LOAD BALANCING =============== 477.211 LDB: =============== DONE WITH MIGRATION ================ 477.213 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 502.304 -12.3195 -65.67 -12.3195 201.417 71.5083 -65.67 71.5083 345.137 GPRESSURE: 56500 433.163 4.70569 -46.98 141.965 311.133 219.476 -246.289 18.7193 436.401 PRESSAVG: 56500 3.66929 3.01136 -44.0212 3.01136 -4.14328 -23.2942 -44.0212 -23.2942 3.2901 GPRESSAVG: 56500 2.21545 2.41131 -42.2544 4.21215 -4.18118 -23.1239 -44.063 -25.4217 3.3065 TIMING: 56500 CPU: 478.385, 0.00839581/step Wall: 478.385, 0.00839581/step, 0.101449 hours remaining, 3713.265625 MB of memory in use. ENERGY: 56500 1860.8329 10280.3026 6854.0698 86.4504 -67911.2333 -499.9733 0.0000 0.0000 21873.5274 -27456.0235 309.1059 -49329.5509 -27220.9949 309.3537 349.6193 393.5657 309118.3742 0.9387 0.4469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 -528.159 139.278 -150.631 139.278 107.174 -70.6531 -150.631 -70.6531 -350.739 GPRESSURE: 57000 -564.297 264.635 -173.255 229.536 15.4799 -194.585 -110.288 -176.638 -228.727 PRESSAVG: 57000 15.4679 27.2832 32.1245 27.2832 -15.0345 -55.8133 32.1245 -55.8133 -1.56149 GPRESSAVG: 57000 17.2653 25.8196 32.4056 27.3683 -15.0305 -55.4469 32.508 -54.5115 -2.40967 TIMING: 57000 CPU: 482.573, 0.00837658/step Wall: 482.573, 0.00837658/step, 0.100054 hours remaining, 3713.265625 MB of memory in use. ENERGY: 57000 1850.0315 10355.1047 6801.9218 89.6856 -67993.8703 -619.6407 0.0000 0.0000 21921.8161 -27594.9512 309.7883 -49516.7673 -27498.8853 309.9762 -257.2415 -259.1815 310728.6014 -0.3760 -0.0583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 623.44 -66.2634 319.759 -66.2634 165.597 -249.614 319.759 -249.614 162.12 GPRESSURE: 57500 649.651 152.555 75.9543 -159.753 310.923 -151.279 126.719 -103.035 30.7524 PRESSAVG: 57500 5.28329 0.805844 36.2712 0.805844 3.79185 -43.4868 36.2712 -43.4868 -8.54829 GPRESSAVG: 57500 5.5981 0.674353 35.1949 -0.60216 2.38486 -42.8727 36.9819 -42.5488 -7.51158 TIMING: 57500 CPU: 486.73, 0.00831439/step Wall: 486.73, 0.00831439/step, 0.098156 hours remaining, 3713.265625 MB of memory in use. ENERGY: 57500 1801.5227 10410.2349 6820.1900 82.0545 -67767.6895 -532.1833 0.0000 0.0000 22021.3327 -27164.5381 311.1946 -49185.8708 -26982.7226 310.1559 317.0525 330.4419 310557.0605 0.1756 0.1571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 490.229 LDB: ============== END OF LOAD BALANCING =============== 490.229 LDB: =============== DONE WITH MIGRATION ================ 490.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 490.563 LDB: Largest compute 3098 load 0.039087 is 13.2% of average load 0.295857 LDB: Average compute 0.010195 is 3.4% of average load 0.295857 LDB: TIME 490.566 LOAD: AVG 0.295857 MAX 0.322115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3713.27 MB LDB: TIME 490.568 LOAD: AVG 0.295857 MAX 0.322115 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3713.27 MB LDB: TIME 490.573 LOAD: AVG 0.295857 MAX 0.311971 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3713.27 MB LDB: ============== END OF LOAD BALANCING =============== 490.575 LDB: =============== DONE WITH MIGRATION ================ 490.577 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 87.1075 400.116 -236.665 400.116 -220.187 -39.5597 -236.665 -39.5597 -878.041 GPRESSURE: 58000 66.8153 246.642 -423.092 282.628 -149.83 85.7171 -22.7364 16.845 -864.691 PRESSAVG: 58000 -8.04107 41.6297 20.5074 41.6297 5.69592 -75.7349 20.5074 -75.7349 9.89251 GPRESSAVG: 58000 -9.08408 39.9953 20.4264 40.4538 6.94502 -77.6921 21.4673 -73.6132 11.1891 TIMING: 58000 CPU: 490.915, 0.00836966/step Wall: 490.915, 0.00836966/step, 0.0976461 hours remaining, 3719.265625 MB of memory in use. ENERGY: 58000 1934.3800 10332.9982 6850.8778 71.7255 -67764.8712 -666.3762 0.0000 0.0000 22034.8068 -27206.4590 311.3850 -49241.2658 -27047.6306 310.4466 -337.0401 -315.9016 309702.9463 2.5158 3.0167 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 -339.23 214.835 -209.418 214.835 169.516 77.439 -209.418 77.439 -427.509 GPRESSURE: 58500 -204.606 112.049 -179.571 98.2298 124.466 12.7117 -254.504 -2.74553 -516.68 PRESSAVG: 58500 1.45038 32.6436 21.3452 32.6436 9.60973 6.42875 21.3452 6.42875 12.4824 GPRESSAVG: 58500 0.999858 30.5209 22.3648 32.1946 9.66519 7.99186 20.3276 3.96438 12.171 TIMING: 58500 CPU: 495.128, 0.00842703/step Wall: 495.128, 0.00842703/step, 0.097145 hours remaining, 3719.265625 MB of memory in use. ENERGY: 58500 1856.7040 10211.6209 6861.9800 87.3851 -67759.3019 -734.0224 0.0000 0.0000 22061.0573 -27414.5769 311.7559 -49475.6342 -27210.8703 309.8029 -199.0743 -198.9398 310520.1702 7.8475 7.6120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 255.883 -379.612 298.03 -379.612 139.455 237.007 298.03 237.007 -60.6517 GPRESSURE: 59000 315.703 -292.771 232.139 -73.3125 175.521 234.387 86.8531 -21.3044 -98.4086 PRESSAVG: 59000 0.584919 13.2576 65.6548 13.2576 -2.00343 76.0474 65.6548 76.0474 4.58956 GPRESSAVG: 59000 0.453153 13.6176 65.7586 10.2556 -1.27852 74.4501 64.3906 77.4936 5.03755 TIMING: 59000 CPU: 499.383, 0.00850871/step Wall: 499.383, 0.00850871/step, 0.0969048 hours remaining, 3719.265625 MB of memory in use. ENERGY: 59000 1886.8014 10274.4374 6847.9806 89.9782 -67945.2759 -556.3710 0.0000 0.0000 21873.6003 -27528.8489 309.1069 -49402.4492 -27385.2936 309.5806 111.5620 130.9385 309671.9359 1.0570 1.4041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 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 LDB: ============= START OF LOAD BALANCING ============== 503.767 LDB: ============== END OF LOAD BALANCING =============== 503.768 LDB: =============== DONE WITH MIGRATION ================ 503.768 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 504.108 LDB: Largest compute 3357 load 0.039260 is 13.3% of average load 0.295940 LDB: Average compute 0.010211 is 3.5% of average load 0.295940 LDB: TIME 504.11 LOAD: AVG 0.29594 MAX 0.326158 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3719.27 MB LDB: TIME 504.113 LOAD: AVG 0.29594 MAX 0.326158 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3719.27 MB LDB: TIME 504.116 LOAD: AVG 0.29594 MAX 0.312021 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3719.27 MB LDB: ============== END OF LOAD BALANCING =============== 504.118 LDB: =============== DONE WITH MIGRATION ================ 504.121 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 376.567 -241.56 607.708 -241.56 5.26952 -295.639 607.708 -295.639 319.963 GPRESSURE: 59500 580.697 -1.70671 364.326 -314.116 33.7749 -211.102 502.901 -220.564 156.132 PRESSAVG: 59500 -13.3153 -7.43103 103.731 -7.43103 8.84608 66.2227 103.731 66.2227 -9.33095 GPRESSAVG: 59500 -11.0034 -8.51349 103.337 -8.63494 7.75462 67.237 101.832 66.1867 -8.24929 TIMING: 59500 CPU: 503.635, 0.00850355/step Wall: 503.635, 0.00850355/step, 0.095665 hours remaining, 3719.265625 MB of memory in use. ENERGY: 59500 1865.7984 10386.5827 6844.5508 83.4763 -67710.8591 -628.6858 0.0000 0.0000 21847.7923 -27311.3445 308.7422 -49159.1368 -27160.7516 310.0058 233.9334 256.8680 311640.7931 -4.6001 -3.8327 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 41.6093 -191.121 370.677 -191.121 -138.905 154.875 370.677 154.875 -587.025 GPRESSURE: 60000 8.94295 -26.0649 247.239 -184.193 29.8408 287.177 195.713 169.182 -567.38 PRESSAVG: 60000 -0.842147 -21.1373 91.9974 -21.1373 -5.51439 47.3242 91.9974 47.3242 17.084 GPRESSAVG: 60000 -1.87641 -19.7666 92.3521 -18.2554 -3.26593 47.3402 91.2517 47.295 17.2231 TIMING: 60000 CPU: 507.855, 0.00844134/step Wall: 507.855, 0.00844134/step, 0.0937927 hours remaining, 3719.265625 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 1865.1647 10371.7705 6879.2037 79.1259 -67841.9645 -683.1495 0.0000 0.0000 22103.5343 -27226.3150 312.3562 -49329.8492 -27011.7623 310.2527 -228.1066 -176.1988 310484.2626 3.5758 4.0269 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 -183.767 56.4554 -72.8748 56.4554 -191.52 -189.695 -72.8748 -189.695 259.959 GPRESSURE: 60500 -267.253 122.494 -306.514 211.925 -54.6724 -257.191 -31.7875 -38.0114 289.871 PRESSAVG: 60500 13.1127 9.34127 48.8158 9.34127 14.9452 -6.27748 48.8158 -6.27748 2.59716 GPRESSAVG: 60500 14.6931 8.37278 49.4933 10.1924 15.8831 -5.54404 49.355 -7.40218 3.4997 TIMING: 60500 CPU: 512.066, 0.00842106/step Wall: 512.066, 0.00842106/step, 0.0923978 hours remaining, 3719.265625 MB of memory in use. ENERGY: 60500 1870.0942 10429.2278 6875.5503 91.3375 -67793.9340 -654.0190 0.0000 0.0000 21876.8097 -27304.9334 309.1522 -49181.7431 -27193.5049 311.1345 -38.4430 -10.6847 309584.8521 10.2183 11.3586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 517.245 LDB: ============== END OF LOAD BALANCING =============== 517.245 LDB: =============== DONE WITH MIGRATION ================ 517.246 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 517.578 LDB: Largest compute 3361 load 0.038740 is 13.1% of average load 0.295806 LDB: Average compute 0.010181 is 3.4% of average load 0.295806 LDB: TIME 517.581 LOAD: AVG 0.295806 MAX 0.322878 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3719.27 MB LDB: TIME 517.584 LOAD: AVG 0.295806 MAX 0.322878 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3719.27 MB LDB: TIME 517.586 LOAD: AVG 0.295806 MAX 0.311904 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3719.27 MB LDB: ============== END OF LOAD BALANCING =============== 517.589 LDB: =============== DONE WITH MIGRATION ================ 517.591 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 217.023 -177.186 143.626 -177.186 -523.171 -24.3025 143.626 -24.3025 -109.888 GPRESSURE: 61000 167.591 -88.1941 140.392 -129.951 -370.303 -125.485 148.475 -104.969 -141.021 PRESSAVG: 61000 9.36008 -32.3995 58.4931 -32.3995 -8.18997 9.32116 58.4931 9.32116 5.6007 GPRESSAVG: 61000 8.57026 -31.5353 59.6764 -30.0167 -6.3319 9.98352 58.3339 9.11577 3.75702 TIMING: 61000 CPU: 516.269, 0.00840659/step Wall: 516.269, 0.00840659/step, 0.0910714 hours remaining, 3719.265625 MB of memory in use. ENERGY: 61000 1846.1116 10282.8685 6879.1749 87.0321 -67519.5765 -704.9740 0.0000 0.0000 22055.5678 -27073.7956 311.6784 -49129.3634 -26846.5469 310.9908 -138.6787 -114.5777 311922.0850 2.2569 1.9985 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 -408.222 83.3403 7.6276 83.3403 187.596 -69.7474 7.6276 -69.7474 215.984 GPRESSURE: 61500 -253.173 121.702 -118.631 166.187 42.5683 10.5842 -65.6527 53.1973 293.379 PRESSAVG: 61500 7.73819 -14.4998 29.3889 -14.4998 -1.18788 25.5965 29.3889 25.5965 -13.1158 GPRESSAVG: 61500 7.7925 -16.4976 27.8974 -12.7824 -0.0630742 24.706 29.2326 26.2395 -14.3675 TIMING: 61500 CPU: 520.463, 0.00838789/step Wall: 520.463, 0.00838788/step, 0.0897038 hours remaining, 3719.265625 MB of memory in use. ENERGY: 61500 1810.0198 10498.9466 6922.0380 77.9548 -67731.7414 -683.8993 0.0000 0.0000 21842.8060 -27263.8756 308.6717 -49106.6815 -27177.8263 311.3235 -1.5474 27.5914 309651.8730 -2.1885 -2.2127 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 -400.841 -298.352 -23.2491 -298.352 294.032 -278.194 -23.2491 -278.194 195.726 GPRESSURE: 62000 -462.648 -210.909 -1.43936 -135.323 245.689 -213.018 -148.461 -224.322 283.364 PRESSAVG: 62000 -18.8418 -28.6778 23.5147 -28.6778 -14.2255 43.7195 23.5147 43.7195 -15.0952 GPRESSAVG: 62000 -18.2915 -28.1364 26.4426 -28.1421 -16.6822 42.0483 24.1706 43.2544 -14.4558 TIMING: 62000 CPU: 524.67, 0.0084142/step Wall: 524.67, 0.0084142/step, 0.0888166 hours remaining, 3725.265625 MB of memory in use. ENERGY: 62000 1863.8783 10281.0161 6883.2096 93.0135 -67681.9594 -780.5807 0.0000 0.0000 21763.4549 -27577.9677 307.5504 -49341.4226 -27442.2639 309.5185 29.6389 22.1349 311432.2061 -16.0542 -16.4765 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 -160.556 111.589 -108.239 111.589 -900.549 264.343 -108.239 264.343 330.044 GPRESSURE: 62500 -214.089 115.549 70.7316 361.261 -800.032 250.611 -99.316 48.7121 339.647 PRESSAVG: 62500 -21.1034 38.3813 54.444 38.3813 4.34025 79.4054 54.444 79.4054 0.462784 GPRESSAVG: 62500 -20.0472 38.4058 55.7608 37.0747 4.29378 76.9925 55.7163 80.5721 0.363536 TIMING: 62500 CPU: 528.868, 0.00839553/step Wall: 528.868, 0.00839553/step, 0.0874535 hours remaining, 3725.265625 MB of memory in use. ENERGY: 62500 1886.2863 10253.1423 6834.9060 87.5350 -67779.4445 -672.8009 0.0000 0.0000 21905.5893 -27484.7864 309.5589 -49390.3757 -27292.0416 309.4490 -243.6868 -224.8249 310400.4835 -5.4334 -5.1300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 530.711 LDB: ============== END OF LOAD BALANCING =============== 530.711 LDB: =============== DONE WITH MIGRATION ================ 530.712 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 531.048 LDB: Largest compute 2960 load 0.038910 is 13.1% of average load 0.296458 LDB: Average compute 0.010221 is 3.4% of average load 0.296458 LDB: TIME 531.052 LOAD: AVG 0.296458 MAX 0.325285 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3725.27 MB LDB: TIME 531.053 LOAD: AVG 0.296458 MAX 0.325285 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3725.27 MB LDB: TIME 531.058 LOAD: AVG 0.296458 MAX 0.312684 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3725.27 MB LDB: ============== END OF LOAD BALANCING =============== 531.061 LDB: =============== DONE WITH MIGRATION ================ 531.063 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 -339.288 -53.4395 -2.21678 -53.4395 283.62 405.577 -2.21678 405.577 -228.522 GPRESSURE: 63000 -286.183 -40.2073 230.952 -84.147 295.096 338.742 -15.7772 310.747 -300.533 PRESSAVG: 63000 8.67217 54.6681 47.9027 54.6681 -9.08178 53.9522 47.9027 53.9522 14.3588 GPRESSAVG: 63000 8.62661 55.3375 47.5967 53.6988 -11.4849 54.3433 49.9015 55.9592 16.1232 TIMING: 63000 CPU: 533.071, 0.00840632/step Wall: 533.071, 0.00840632/step, 0.0863983 hours remaining, 3725.265625 MB of memory in use. ENERGY: 63000 1836.4863 10273.4474 6859.4657 77.8743 -67885.4767 -688.2839 0.0000 0.0000 21798.1970 -27728.2900 308.0413 -49526.4870 -27674.5535 309.0320 -94.7302 -97.2067 310741.4917 4.6497 4.4216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 431.11 514.821 -246.961 514.821 4.36705 103.884 -246.961 103.884 150.527 GPRESSURE: 63500 490.26 491.187 -104.03 310.274 55.6828 174.565 -184.144 12.816 119.419 PRESSAVG: 63500 -7.7822 45.9015 26.7589 45.9015 12.9716 26.973 26.7589 26.973 -8.25442 GPRESSAVG: 63500 -6.6378 43.0632 29.4532 44.844 9.70507 27.0372 22.8244 26.6002 -6.8457 TIMING: 63500 CPU: 537.27, 0.0083987/step Wall: 537.27, 0.0083987/step, 0.0851534 hours remaining, 3725.265625 MB of memory in use. ENERGY: 63500 1818.2647 10415.7801 6821.7288 86.8045 -68082.1157 -584.7792 0.0000 0.0000 22069.0480 -27455.2689 311.8689 -49524.3169 -27158.2817 308.5812 195.3346 221.7873 309840.4838 -1.0217 -1.2595 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 -426.327 400.057 77.3063 400.057 262.307 35.9778 77.3063 35.9778 -288.675 GPRESSURE: 64000 -426.804 253.107 58.0549 131.711 417.492 97.3481 -51.6161 -286.934 -327.843 PRESSAVG: 64000 -5.81292 21.5279 -39.2031 21.5279 5.81874 30.3715 -39.2031 30.3715 -9.9608 GPRESSAVG: 64000 -6.20544 20.2804 -38.952 24.1964 6.75653 27.4603 -42.3983 32.6152 -9.82643 TIMING: 64000 CPU: 541.484, 0.00842776/step Wall: 541.484, 0.00842776/step, 0.0842776 hours remaining, 3725.265625 MB of memory in use. ENERGY: 64000 1910.3892 10348.8710 6843.7780 90.3152 -67817.5533 -857.5335 0.0000 0.0000 22044.7228 -27437.0105 311.5251 -49481.7333 -27088.8218 308.8554 -150.8987 -112.3848 309050.8752 -3.3183 -3.0918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 544.17 LDB: ============== END OF LOAD BALANCING =============== 544.17 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 544.172 LDB: ============= START OF LOAD BALANCING ============== 544.51 LDB: Largest compute 106 load 0.040154 is 13.5% of average load 0.296772 LDB: Average compute 0.010216 is 3.4% of average load 0.296772 LDB: TIME 544.513 LOAD: AVG 0.296772 MAX 0.323625 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3725.27 MB LDB: TIME 544.515 LOAD: AVG 0.296772 MAX 0.323625 PROXIES: TOTAL 1096 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3725.27 MB LDB: TIME 544.52 LOAD: AVG 0.296772 MAX 0.312941 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3725.27 MB LDB: ============== END OF LOAD BALANCING =============== 544.522 LDB: =============== DONE WITH MIGRATION ================ 544.524 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 161.892 262.29 -4.95863 262.29 46.549 -55.3112 -4.95863 -55.3112 388.157 GPRESSURE: 64500 201.495 32.5016 18.3686 264.861 134.562 -58.362 53.1017 -139.444 358.227 PRESSAVG: 64500 -13.3737 35.8006 -60.9019 35.8006 3.87775 65.4614 -60.9019 65.4614 7.39857 GPRESSAVG: 64500 -11.9112 35.3599 -60.4915 37.8658 2.56951 65.5682 -56.8142 65.433 8.49419 TIMING: 64500 CPU: 545.699, 0.00842893/step Wall: 545.699, 0.00842893/step, 0.0831186 hours remaining, 3725.265625 MB of memory in use. ENERGY: 64500 1873.1956 10369.7884 6900.1022 76.6211 -67769.4574 -536.3188 0.0000 0.0000 22070.8612 -27015.2077 311.8945 -49086.0689 -26706.0552 309.2653 198.8661 231.4277 310740.7263 -0.6991 -0.2825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 44.9955 17.7665 -305.291 17.7665 -253.043 107.388 -305.291 107.388 -483.278 GPRESSURE: 65000 36.3362 79.1692 -303.737 179.28 -142.504 195.66 -340.883 -73.287 -559.152 PRESSAVG: 65000 8.61105 20.3865 -50.3018 20.3865 -1.4199 29.6072 -50.3018 29.6072 -13.728 GPRESSAVG: 65000 8.47259 21.2554 -50.6648 21.5649 -3.04206 31.5609 -52.3015 30.006 -13.2511 TIMING: 65000 CPU: 550.567, 0.00973681/step Wall: 550.567, 0.00973681/step, 0.0946634 hours remaining, 3725.265625 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 1880.1589 10336.0340 6877.4695 94.4125 -67618.7221 -715.8628 0.0000 0.0000 21968.7691 -27177.7410 310.4518 -49146.5101 -26970.6394 311.2623 -230.4416 -221.7734 312275.3976 -2.1789 -2.6069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -877.296 47.2816 -79.9969 47.2816 -530.759 169.591 -79.9969 169.591 -375.36 GPRESSURE: 65500 -894.603 -20.0951 -69.7136 220.361 -509.71 316.579 -112.817 236.546 -307.114 PRESSAVG: 65500 -4.81717 28.5918 -21.4792 28.5918 8.32048 22.7378 -21.4792 22.7378 -4.72821 GPRESSAVG: 65500 -5.39179 32.1571 -22.1342 30.4166 5.15428 22.9562 -21.1449 25.1913 -3.43203 TIMING: 65500 CPU: 554.746, 0.00835836/step Wall: 554.746, 0.00835836/step, 0.0801009 hours remaining, 3725.265625 MB of memory in use. ENERGY: 65500 1924.3136 10352.3879 6900.6278 89.0512 -67629.3755 -576.3778 0.0000 0.0000 22019.7750 -26919.5978 311.1726 -48939.3728 -26686.0516 310.8077 -594.4718 -570.4759 312292.5356 -0.4083 -1.2232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 558.28 LDB: ============== END OF LOAD BALANCING =============== 558.28 LDB: =============== DONE WITH MIGRATION ================ 558.281 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 558.615 LDB: Largest compute 106 load 0.041424 is 14.0% of average load 0.295906 LDB: Average compute 0.010219 is 3.5% of average load 0.295906 LDB: TIME 558.618 LOAD: AVG 0.295906 MAX 0.32745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3725.27 MB LDB: TIME 558.62 LOAD: AVG 0.295906 MAX 0.32745 PROXIES: TOTAL 1095 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3725.27 MB LDB: TIME 558.625 LOAD: AVG 0.295906 MAX 0.311935 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3725.27 MB LDB: ============== END OF LOAD BALANCING =============== 558.627 LDB: =============== DONE WITH MIGRATION ================ 558.629 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 -470.928 -104.369 210.392 -104.369 -55.944 310.433 210.392 310.433 -308.666 GPRESSURE: 66000 -478.219 -100.599 87.9933 -143.598 0.182161 562.956 197.93 236.254 -321.365 PRESSAVG: 66000 4.6259 82.0394 -1.37758 82.0394 -5.90781 26.2155 -1.37758 26.2155 7.02203 GPRESSAVG: 66000 5.83396 82.4874 -1.36613 79.751 -6.23694 23.2391 -3.14541 27.0969 9.2029 TIMING: 66000 CPU: 558.968, 0.00844298/step Wall: 558.968, 0.00844298/step, 0.0797393 hours remaining, 3725.265625 MB of memory in use. ENERGY: 66000 1857.0685 10325.6187 6880.7979 97.5715 -68004.8291 -654.7830 0.0000 0.0000 21885.9629 -27612.5927 309.2816 -49498.5556 -27524.3384 311.7016 -278.5126 -266.4674 310177.4760 1.9134 2.9333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -415.792 -137.001 -128.056 -137.001 593.467 -524.039 -128.056 -524.039 472.413 GPRESSURE: 66500 -293.599 -87.4349 -91.4607 -216.029 577.021 -415.764 -74.5898 -453.29 397.853 PRESSAVG: 66500 -5.75545 39.6956 -38.9293 39.6956 -10.4707 30.6242 -38.9293 30.6242 8.23524 GPRESSAVG: 66500 -5.09695 39.7353 -38.4413 36.4692 -12.2668 30.9834 -37.9258 31.3106 8.17931 TIMING: 66500 CPU: 563.155, 0.00837524/step Wall: 563.155, 0.00837524/step, 0.0779362 hours remaining, 3725.265625 MB of memory in use. ENERGY: 66500 1879.1914 10347.2382 6906.8124 91.6895 -67910.7687 -564.2613 0.0000 0.0000 22094.2228 -27155.8756 312.2246 -49250.0985 -26900.8932 308.8913 216.6961 227.0919 311426.3894 -2.6636 -3.0615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 191.207 -81.3373 172.329 -81.3373 -415.947 -210.111 172.329 -210.111 126.957 GPRESSURE: 67000 101.988 -238.363 181.642 -115.045 -224.329 -278.908 8.28211 10.2794 86.9055 PRESSAVG: 67000 6.1848 50.1707 -16.8362 50.1707 4.9425 9.54258 -16.8362 9.54258 -4.05882 GPRESSAVG: 67000 6.49124 49.9638 -18.6591 48.018 6.48325 10.0626 -16.823 10.0967 -4.6459 TIMING: 67000 CPU: 567.4, 0.00848974/step Wall: 567.4, 0.00848973/step, 0.0778226 hours remaining, 3725.265625 MB of memory in use. ENERGY: 67000 1861.7638 10313.6425 6848.9151 82.4055 -67821.1390 -517.9115 0.0000 0.0000 22182.1841 -27050.1394 313.4676 -49232.3235 -26770.3867 310.6442 -32.5943 -11.8121 311163.2660 2.3562 2.7762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 571.796 LDB: ============== END OF LOAD BALANCING =============== 571.796 LDB: =============== DONE WITH MIGRATION ================ 571.797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 572.136 LDB: Largest compute 106 load 0.040435 is 13.7% of average load 0.295774 LDB: Average compute 0.010200 is 3.4% of average load 0.295774 LDB: TIME 572.138 LOAD: AVG 0.295774 MAX 0.336193 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3725.27 MB LDB: TIME 572.141 LOAD: AVG 0.295774 MAX 0.336193 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3725.27 MB LDB: TIME 572.145 LOAD: AVG 0.295774 MAX 0.311774 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3725.27 MB LDB: ============== END OF LOAD BALANCING =============== 572.148 LDB: =============== DONE WITH MIGRATION ================ 572.15 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 -661.908 211.135 28.5018 211.135 -837.467 544.056 28.5018 544.056 -1048.4 GPRESSURE: 67500 -871.89 301.653 -53.1291 179.176 -620.638 437.575 162.412 510.914 -970.934 PRESSAVG: 67500 3.70703 48.3414 -1.07285 48.3414 -8.49214 90.6506 -1.07285 90.6506 -18.421 GPRESSAVG: 67500 4.12674 47.2036 0.584339 48.8322 -10.2223 91.0855 0.770727 89.9878 -18.3398 TIMING: 67500 CPU: 571.648, 0.00849519/step Wall: 571.648, 0.00849519/step, 0.0766927 hours remaining, 3725.265625 MB of memory in use. ENERGY: 67500 1872.3684 10274.4149 6873.2591 83.3771 -67525.1875 -854.0138 0.0000 0.0000 21840.6786 -27435.1033 308.6417 -49275.7819 -27321.3724 310.7229 -849.2588 -821.1541 311501.3127 -7.7354 -8.1451 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 -283.227 -212.343 152.251 -212.343 -603.862 406.757 152.251 406.757 63.7809 GPRESSURE: 68000 -169.397 -298.291 115.032 -89.647 -484.316 360.922 97.9875 425.453 -115.374 PRESSAVG: 68000 12.9508 48.5842 75.1926 48.5842 3.64468 58.9802 75.1926 58.9802 -14.2246 GPRESSAVG: 68000 13.6693 47.9179 75.9509 50.5294 4.08737 58.4678 75.9447 57.9477 -14.0905 TIMING: 68000 CPU: 575.848, 0.00840042/step Wall: 575.848, 0.00840042/step, 0.0746704 hours remaining, 3725.265625 MB of memory in use. ENERGY: 68000 1865.3504 10263.1757 6867.6572 78.1839 -67791.8288 -741.3900 0.0000 0.0000 21928.1684 -27530.6832 309.8780 -49458.8516 -27381.2918 309.3862 -274.4360 -256.3625 309718.5566 0.7903 1.2220 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 -850.211 181.757 -173.547 181.757 544.619 179.016 -173.547 179.016 -336.032 GPRESSURE: 68500 -766.113 120.415 -67.9778 209.955 492.391 24.9497 -99.6634 284.151 -329.802 PRESSAVG: 68500 2.09331 71.5359 -60.3819 71.5359 -15.5127 42.7861 -60.3819 42.7861 -5.44914 GPRESSAVG: 68500 0.957924 71.3014 -57.7464 72.2273 -15.0482 43.4322 -61.9307 42.1139 -4.42772 TIMING: 68500 CPU: 580.043, 0.00838907/step Wall: 580.043, 0.00838907/step, 0.0734044 hours remaining, 3731.265625 MB of memory in use. ENERGY: 68500 1893.7210 10379.3431 6858.9948 87.2164 -68045.4442 -694.0852 0.0000 0.0000 21935.6982 -27584.5559 309.9844 -49520.2541 -27392.6281 309.2706 -213.8748 -201.1746 309402.7704 -6.2895 -6.1727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 585.236 LDB: ============== END OF LOAD BALANCING =============== 585.236 LDB: =============== DONE WITH MIGRATION ================ 585.237 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 585.576 LDB: Largest compute 106 load 0.040369 is 13.6% of average load 0.297587 LDB: Average compute 0.010249 is 3.4% of average load 0.297587 LDB: TIME 585.58 LOAD: AVG 0.297587 MAX 0.324605 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3731.27 MB LDB: TIME 585.581 LOAD: AVG 0.297587 MAX 0.324605 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3731.27 MB LDB: TIME 585.584 LOAD: AVG 0.297587 MAX 0.313762 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3731.27 MB LDB: ============== END OF LOAD BALANCING =============== 585.587 LDB: =============== DONE WITH MIGRATION ================ 585.589 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 -45.5059 237.86 -221.976 237.86 422.118 104.411 -221.976 104.411 -262.942 GPRESSURE: 69000 189.929 214.611 -348.779 301.315 391.524 225.961 -170.958 122.786 -333.858 PRESSAVG: 69000 1.26074 2.59919 9.44037 2.59919 6.63459 0.332717 9.44037 0.332717 21.0627 GPRESSAVG: 69000 -0.067067 2.29151 6.39172 4.28597 7.75176 0.559258 9.46924 1.38861 21.2719 TIMING: 69000 CPU: 584.265, 0.00844488/step Wall: 584.265, 0.00844488/step, 0.0727198 hours remaining, 3731.265625 MB of memory in use. ENERGY: 69000 1906.2565 10302.9165 6863.6575 89.6005 -68026.7684 -557.5389 0.0000 0.0000 22045.1710 -27376.7052 311.5314 -49421.8762 -27008.8782 309.0730 37.8900 82.5318 309896.7833 9.6527 9.6522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 -673.87 -266.237 -112.181 -266.237 -253.398 -171.07 -112.181 -171.07 -154.413 GPRESSURE: 69500 -502.065 -197.325 86.5232 -301.115 -347.75 -88.3406 -85.1356 -237.47 -126.994 PRESSAVG: 69500 -6.69045 -3.73642 17.6788 -3.73642 0.962094 74.8328 17.6788 74.8328 -11.0141 GPRESSAVG: 69500 -6.64394 -1.86551 16.7173 -4.84686 2.8028 76.1898 18.574 74.3261 -11.1881 TIMING: 69500 CPU: 588.458, 0.00838681/step Wall: 588.458, 0.00838681/step, 0.0710549 hours remaining, 3731.265625 MB of memory in use. ENERGY: 69500 1920.6321 10372.6185 6845.6438 89.4918 -67902.1752 -658.7061 0.0000 0.0000 22087.0809 -27245.4142 312.1237 -49332.4951 -26943.0288 309.5147 -360.5600 -325.6029 309663.0040 -5.5808 -5.0097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 -259.685 -146.368 -134.082 -146.368 237.004 -25.1074 -134.082 -25.1074 62.4492 GPRESSURE: 70000 -283.256 -126.604 -101.669 -209.873 337.818 91.9541 -48.3747 -44.3749 72.5542 PRESSAVG: 70000 6.69162 19.3811 54.766 19.3811 18.4346 -36.3492 54.766 -36.3492 1.55413 GPRESSAVG: 70000 6.5915 17.9576 54.9996 19.0195 16.2351 -36.5867 53.8139 -36.9542 1.38736 TIMING: 70000 CPU: 592.632, 0.00834683/step Wall: 592.632, 0.00834683/step, 0.0695569 hours remaining, 3731.265625 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 1865.8883 10333.6915 6854.4159 83.3314 -67932.7150 -557.8001 0.0000 0.0000 21917.2075 -27435.9804 309.7231 -49353.1880 -27288.6545 309.8972 13.2558 42.3720 310739.5771 8.8935 8.0713 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 282.014 -266.586 -214.252 -266.586 1053.46 269.296 -214.252 269.296 850.219 GPRESSURE: 70500 433.688 -224.438 -110.376 -550.414 889.927 267.501 -120.645 210.973 868.425 PRESSAVG: 70500 -11.6657 16.7709 63.5603 16.7709 14.5008 4.74548 63.5603 4.74548 -10.8878 GPRESSAVG: 70500 -11.3962 17.1713 64.7237 13.2329 13.8346 4.21095 63.2615 4.52478 -10.4011 TIMING: 70500 CPU: 596.838, 0.00841296/step Wall: 596.838, 0.00841296/step, 0.0689396 hours remaining, 3731.265625 MB of memory in use. ENERGY: 70500 1866.3042 10343.6903 6896.8761 82.1185 -68019.2261 -434.6890 0.0000 0.0000 21925.4161 -27339.5099 309.8391 -49264.9260 -27194.3386 309.6703 728.5655 730.6799 310371.6095 -2.6842 -2.6542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 598.683 LDB: ============== END OF LOAD BALANCING =============== 598.684 LDB: =============== DONE WITH MIGRATION ================ 598.684 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 599.019 LDB: Largest compute 106 load 0.039244 is 13.3% of average load 0.296098 LDB: Average compute 0.010195 is 3.4% of average load 0.296098 LDB: TIME 599.022 LOAD: AVG 0.296098 MAX 0.323515 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3731.27 MB LDB: TIME 599.024 LOAD: AVG 0.296098 MAX 0.323515 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3731.27 MB LDB: TIME 599.029 LOAD: AVG 0.296098 MAX 0.312311 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3731.27 MB LDB: ============== END OF LOAD BALANCING =============== 599.031 LDB: =============== DONE WITH MIGRATION ================ 599.033 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 -264.114 282.079 291.552 282.079 -328.907 315.217 291.552 315.217 -763.623 GPRESSURE: 71000 -257.634 301.467 173.777 362.76 -351.491 257.066 69.0653 484.974 -750.443 PRESSAVG: 71000 -8.15579 -49.3844 89.4264 -49.3844 6.31965 -5.46961 89.4264 -5.46961 2.94925 GPRESSAVG: 71000 -9.17267 -48.5481 89.5728 -47.5677 5.34238 -3.69401 87.5661 -5.59884 2.75791 TIMING: 71000 CPU: 601.066, 0.00845535/step Wall: 601.066, 0.00845535/step, 0.0681125 hours remaining, 3731.265625 MB of memory in use. ENERGY: 71000 1854.5048 10418.0731 6873.6544 88.7714 -67900.3864 -664.1371 0.0000 0.0000 21914.3237 -27415.1962 309.6824 -49329.5199 -27180.2131 310.2543 -452.2147 -453.1893 310695.1050 0.3710 -0.3575 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 -536.22 -333.495 -159.431 -333.495 -462.55 374.816 -159.431 374.816 -291.582 GPRESSURE: 71500 -392.791 -361.853 -87.6588 -295.239 -489.649 256.143 12.2345 365.661 -383.25 PRESSAVG: 71500 18.84 47.1216 22.4166 47.1216 7.52412 -17.2955 22.4166 -17.2955 12.2742 GPRESSAVG: 71500 18.5092 45.7899 23.5965 47.6675 6.77146 -16.85 21.8917 -17.4472 11.8103 TIMING: 71500 CPU: 605.273, 0.00841337/step Wall: 605.273, 0.00841337/step, 0.0666058 hours remaining, 3731.265625 MB of memory in use. ENERGY: 71500 1897.9070 10457.8254 6882.2532 74.4267 -67865.6812 -673.5525 0.0000 0.0000 22090.5432 -27136.2782 312.1726 -49226.8213 -26849.1079 309.7284 -430.1176 -421.8966 311811.0063 12.8794 12.3636 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 2.546 284.113 -43.2367 284.113 -139.32 -287.667 -43.2367 -287.667 -209.314 GPRESSURE: 72000 -44.2899 114.217 -79.9196 339.391 -114.606 -160.963 -74.044 -39.1118 -122.535 PRESSAVG: 72000 -1.56883 40.4441 34.1089 40.4441 10.518 -12.7442 34.1089 -12.7442 -8.65052 GPRESSAVG: 72000 -2.91233 40.9999 34.0813 41.9959 11.372 -14.6456 33.2032 -12.0899 -6.86437 TIMING: 72000 CPU: 609.555, 0.00856384/step Wall: 609.555, 0.00856384/step, 0.0666076 hours remaining, 3731.265625 MB of memory in use. ENERGY: 72000 1894.4469 10415.3835 6876.2799 81.6828 -68183.5780 -416.1509 0.0000 0.0000 21949.9627 -27381.9732 310.1860 -49331.9359 -27132.5352 310.4596 -115.3625 -93.8100 311353.7635 0.0995 0.5318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 612.244 LDB: ============== END OF LOAD BALANCING =============== 612.245 LDB: =============== DONE WITH MIGRATION ================ 612.246 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 612.585 LDB: Largest compute 2981 load 0.038805 is 13.1% of average load 0.296234 LDB: Average compute 0.010206 is 3.4% of average load 0.296234 LDB: TIME 612.588 LOAD: AVG 0.296234 MAX 0.326259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3731.27 MB LDB: TIME 612.59 LOAD: AVG 0.296234 MAX 0.326259 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3731.27 MB LDB: TIME 612.593 LOAD: AVG 0.296234 MAX 0.312371 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3731.27 MB LDB: ============== END OF LOAD BALANCING =============== 612.596 LDB: =============== DONE WITH MIGRATION ================ 612.598 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 512.574 -294.747 38.706 -294.747 99.7825 -286.882 38.706 -286.882 -185.368 GPRESSURE: 72500 580.857 -331.636 56.2129 73.0474 174.041 -470.08 -174.142 -78.6782 -246.172 PRESSAVG: 72500 -3.31969 -28.7267 62.9121 -28.7267 -4.77675 -24.146 62.9121 -24.146 -11.0612 GPRESSAVG: 72500 -3.13118 -28.6663 63.195 -27.2705 -3.80427 -24.7031 60.6879 -25.3996 -11.4097 TIMING: 72500 CPU: 613.757, 0.00840566/step Wall: 613.757, 0.00840566/step, 0.0642099 hours remaining, 3731.265625 MB of memory in use. ENERGY: 72500 1836.2671 10379.3379 6875.8760 87.0469 -67861.9279 -652.7881 0.0000 0.0000 21924.0034 -27412.1847 309.8192 -49336.1881 -27180.5617 309.9728 142.3296 169.5752 309895.5023 -6.3859 -6.1151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 -521.853 -244.787 -210.171 -244.787 -725.895 -251.004 -210.171 -251.004 -671.532 GPRESSURE: 73000 -459.076 -191.696 -394.881 -273.411 -816.69 -136.35 -245.539 -258.68 -554.563 PRESSAVG: 73000 13.6182 6.74266 88.5597 6.74266 -2.37293 20.4111 88.5597 20.4111 -16.2446 GPRESSAVG: 73000 12.7156 8.10869 88.2924 5.23824 -1.64207 19.8381 88.5095 18.9558 -15.034 TIMING: 73000 CPU: 618.074, 0.00863261/step Wall: 618.074, 0.00863261/step, 0.0647446 hours remaining, 3731.265625 MB of memory in use. ENERGY: 73000 1912.9763 10351.9336 6871.3196 91.5752 -67526.8299 -952.5749 0.0000 0.0000 22056.2738 -27195.3262 311.6883 -49251.6000 -26832.9919 309.3111 -639.7601 -610.1097 312292.6684 -1.6665 -1.3202 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 -306.757 -127.356 250.904 -127.356 -496.62 -134.024 250.904 -134.024 150.784 GPRESSURE: 73500 -197.5 19.1887 373.812 5.34937 -686.257 -145.305 58.0121 -85.3468 223.018 PRESSAVG: 73500 3.47956 10.8952 54.2605 10.8952 1.70613 21.0857 54.2605 21.0857 5.53184 GPRESSAVG: 73500 3.25307 11.8822 53.9246 10.8188 3.68152 21.0226 55.4723 23.9828 4.78596 TIMING: 73500 CPU: 622.298, 0.00844854/step Wall: 622.298, 0.00844854/step, 0.0621906 hours remaining, 3731.265625 MB of memory in use. ENERGY: 73500 1850.0968 10389.5007 6884.2506 85.2053 -67804.6150 -599.8442 0.0000 0.0000 21895.3167 -27300.0892 309.4138 -49195.4059 -27175.7000 310.6593 -217.5311 -220.2466 311094.2175 3.5725 3.9069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 625.824 LDB: ============== END OF LOAD BALANCING =============== 625.825 LDB: =============== DONE WITH MIGRATION ================ 625.826 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 626.164 LDB: Largest compute 106 load 0.038647 is 13.0% of average load 0.296194 LDB: Average compute 0.010218 is 3.4% of average load 0.296194 LDB: TIME 626.166 LOAD: AVG 0.296194 MAX 0.322276 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3731.27 MB LDB: TIME 626.169 LOAD: AVG 0.296194 MAX 0.322276 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3731.27 MB LDB: TIME 626.172 LOAD: AVG 0.296194 MAX 0.312089 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3731.27 MB LDB: ============== END OF LOAD BALANCING =============== 626.174 LDB: =============== DONE WITH MIGRATION ================ 626.177 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 358.755 280.629 162.237 280.629 298.809 -44.3447 162.237 -44.3447 -90.1819 GPRESSURE: 74000 353.337 298.123 180.161 267.336 371.454 -78.6565 134.906 -218.756 -110.856 PRESSAVG: 74000 0.0564892 13.396 70.4083 13.396 8.07516 -2.35545 70.4083 -2.35545 7.2782 GPRESSAVG: 74000 -0.882137 9.82296 68.1857 15.8382 10.1002 -2.63753 73.6506 -4.03294 6.93669 TIMING: 74000 CPU: 626.526, 0.00845547/step Wall: 626.526, 0.00845548/step, 0.0610673 hours remaining, 3737.265625 MB of memory in use. ENERGY: 74000 1867.9927 10281.5044 6809.2104 85.1461 -67826.7211 -677.5262 0.0000 0.0000 21953.9625 -27506.4314 310.2425 -49460.3938 -27349.3613 309.6202 189.1274 204.6454 309505.1812 5.1366 5.3849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 -756.29 173.766 -571.116 173.766 -198.779 -190.413 -571.116 -190.413 -1041.88 GPRESSURE: 74500 -657.128 195.89 -502.199 135.059 -228.508 -131.321 -568.072 -201.951 -1036.07 PRESSAVG: 74500 14.7329 3.44565 -13.2952 3.44565 0.0727866 -35.6596 -13.2952 -35.6596 -0.434601 GPRESSAVG: 74500 14.4599 2.40814 -12.1499 3.87524 -0.636147 -37.6149 -10.6305 -34.5143 1.0999 TIMING: 74500 CPU: 630.718, 0.0083851/step Wall: 630.718, 0.0083851/step, 0.0593945 hours remaining, 3737.265625 MB of memory in use. ENERGY: 74500 1943.3838 10486.1447 6869.2953 84.4295 -67721.9927 -806.3634 0.0000 0.0000 22027.3149 -27117.7880 311.2791 -49145.1029 -26789.6181 309.3163 -665.6501 -640.5685 311631.6304 4.7904 4.9746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES 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 -442.596 -259.515 69.6016 -259.515 -162.61 271.001 69.6016 271.001 -1142.58 GPRESSURE: 75000 -289.171 -136.476 5.62154 -143.282 -288.166 309.949 -93.5661 328.289 -1095.81 PRESSAVG: 75000 3.34123 23.7639 36.9708 23.7639 -9.47586 25.5485 36.9708 25.5485 -8.63954 GPRESSAVG: 75000 5.42786 24.0638 36.3588 27.1237 -10.8725 25.9075 38.4042 28.4723 -7.28231 TIMING: 75000 CPU: 634.94, 0.00844255/step Wall: 634.94, 0.00844255/step, 0.0586288 hours remaining, 3737.265625 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 1865.8624 10267.4219 6918.8814 91.9931 -68034.8879 -695.3299 0.0000 0.0000 21832.9608 -27753.0981 308.5326 -49586.0589 -27630.7848 310.0564 -582.5964 -557.7166 311920.0948 -4.9247 -4.2423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 639.287 LDB: ============== END OF LOAD BALANCING =============== 639.287 LDB: =============== DONE WITH MIGRATION ================ 639.288 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 639.624 LDB: Largest compute 2886 load 0.038138 is 12.8% of average load 0.296990 LDB: Average compute 0.010210 is 3.4% of average load 0.296990 LDB: TIME 639.628 LOAD: AVG 0.29699 MAX 0.326539 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 639.63 LOAD: AVG 0.29699 MAX 0.326539 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 639.633 LOAD: AVG 0.29699 MAX 0.313164 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 639.635 LDB: =============== DONE WITH MIGRATION ================ 639.637 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 407.098 -367.396 208.772 -367.396 -45.9837 -37.9536 208.772 -37.9536 1226.9 GPRESSURE: 75500 551.82 -238.67 184.275 -186.551 -236.635 4.58895 3.52513 64.3734 1344.61 PRESSAVG: 75500 -3.35143 2.8297 -35.1178 2.8297 -2.97315 27.9057 -35.1178 27.9057 13.6676 GPRESSAVG: 75500 -6.27829 2.99154 -34.8076 3.36431 -1.03428 28.4511 -33.0185 25.6982 15.8438 TIMING: 75500 CPU: 639.146, 0.00841236/step Wall: 639.146, 0.00841236/step, 0.0572508 hours remaining, 3737.265625 MB of memory in use. ENERGY: 75500 1831.2666 10279.3391 6902.5774 87.8424 -68130.2003 -434.6132 0.0000 0.0000 21929.9448 -27533.8431 309.9031 -49463.7880 -27432.1777 309.3559 529.3394 553.2647 309313.2863 2.4477 2.8437 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 601.685 219.06 101.49 219.06 -431.432 -74.1532 101.49 -74.1532 1161.54 GPRESSURE: 76000 502.246 198.893 33.4932 155.432 -182.938 -33.3809 197.434 36.9667 1065.07 PRESSAVG: 76000 21.3853 17.4517 45.444 17.4517 5.38134 21.045 45.444 21.045 -27.977 GPRESSAVG: 76000 24.3201 16.3975 45.8531 18.2838 4.49526 22.2505 45.4106 18.2376 -27.2227 TIMING: 76000 CPU: 643.357, 0.00842145/step Wall: 643.357, 0.00842145/step, 0.056143 hours remaining, 3737.265625 MB of memory in use. ENERGY: 76000 1854.8125 10321.4221 6869.1409 94.5242 -68067.9993 -579.5008 0.0000 0.0000 21793.6837 -27713.9166 307.9775 -49507.6003 -27584.6379 309.6455 443.9325 461.4607 309114.8479 -0.4035 0.5309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 -1156.11 378.163 -164.763 378.163 -1082.33 540.938 -164.763 540.938 -897.867 GPRESSURE: 76500 -1072.77 205.4 -249.308 579.108 -1071.65 614.427 -49.7578 365.101 -924.337 PRESSAVG: 76500 23.2305 -24.1478 23.6678 -24.1478 8.44952 -21.9303 23.6678 -21.9303 14.6021 GPRESSAVG: 76500 23.2323 -25.6264 23.3006 -22.3148 6.50494 -20.2633 24.1817 -22.0724 13.9179 TIMING: 76500 CPU: 647.553, 0.00839372/step Wall: 647.553, 0.00839372/step, 0.0547923 hours remaining, 3737.265625 MB of memory in use. ENERGY: 76500 1927.1789 10251.1663 6833.5395 72.0513 -67848.9581 -818.6435 0.0000 0.0000 21915.5033 -27668.1624 309.6990 -49583.6657 -27467.3141 308.3150 -1045.4375 -1022.9182 311579.1699 15.4274 14.5517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 652.77 LDB: ============== END OF LOAD BALANCING =============== 652.77 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 652.772 LDB: ============= START OF LOAD BALANCING ============== 653.111 LDB: Largest compute 106 load 0.040714 is 13.7% of average load 0.296531 LDB: Average compute 0.010223 is 3.4% of average load 0.296531 LDB: TIME 653.113 LOAD: AVG 0.296531 MAX 0.327929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 653.116 LOAD: AVG 0.296531 MAX 0.327929 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 653.12 LOAD: AVG 0.296531 MAX 0.312686 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 653.123 LDB: =============== DONE WITH MIGRATION ================ 653.125 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 77000 TO 310 KELVIN. PRESSURE: 77000 -713.387 -193.141 -98.7394 -193.141 -507.583 -26.1755 -98.7394 -26.1755 -578.631 GPRESSURE: 77000 -685.034 -57.7736 87.1755 -361.669 -375.645 -45.6319 -183.362 -37.0581 -581.376 PRESSAVG: 77000 8.3411 -27.242 58.6436 -27.242 -3.64039 -2.81379 58.6436 -2.81379 -1.66561 GPRESSAVG: 77000 9.12329 -28.4992 58.6731 -25.435 -4.79409 -2.59208 59.9699 -1.1182 0.207808 TIMING: 77000 CPU: 651.789, 0.0084714/step Wall: 651.789, 0.00847141/step, 0.0541229 hours remaining, 3737.265625 MB of memory in use. ENERGY: 77000 1883.5900 10415.0910 6841.8933 86.2450 -67976.1239 -627.9431 0.0000 0.0000 21962.5163 -27414.7315 310.3634 -49377.2478 -27223.4276 309.8066 -599.8668 -547.3517 310657.4358 1.0117 1.5123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 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 77500 TO 310 KELVIN. PRESSURE: 77500 -198.181 -109.327 101.179 -109.327 768.987 4.88428 101.179 4.88428 290.151 GPRESSURE: 77500 -302.589 35.6303 14.2092 -100.2 813.932 -51.0553 41.8829 -27.9509 429.015 PRESSAVG: 77500 14.0882 -55.2218 -26.6022 -55.2218 1.10521 25.5387 -26.6022 25.5387 -1.27018 GPRESSAVG: 77500 14.7528 -55.8611 -25.6435 -55.4845 1.40209 24.6833 -26.449 23.0033 -1.24634 TIMING: 77500 CPU: 655.981, 0.00838379/step Wall: 655.981, 0.00838379/step, 0.0523987 hours remaining, 3737.265625 MB of memory in use. ENERGY: 77500 1854.2122 10364.7475 6840.0615 82.9446 -67882.0060 -614.1344 0.0000 0.0000 22171.4141 -27182.7604 313.3154 -49354.1745 -26920.0592 309.9062 286.9855 313.4528 310267.1420 4.6411 4.9695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 -162.577 -126.667 182.896 -126.667 -551.644 481.944 182.896 481.944 -185.947 GPRESSURE: 78000 -225.235 -132.824 150.569 -51.7939 -406.376 657.891 -2.12918 203.524 -252.758 PRESSAVG: 78000 2.20456 29.8095 16.5102 29.8095 18.7651 44.4269 16.5102 44.4269 2.00584 GPRESSAVG: 78000 3.69126 29.8415 17.0737 30.0801 17.1424 44.8637 16.6396 45.2595 2.68879 TIMING: 78000 CPU: 660.234, 0.00850631/step Wall: 660.234, 0.00850631/step, 0.051983 hours remaining, 3737.265625 MB of memory in use. ENERGY: 78000 1885.4380 10324.0125 6849.3885 84.5814 -67679.2282 -694.6684 0.0000 0.0000 21858.5050 -27371.9712 308.8936 -49230.4762 -27282.7455 311.4962 -300.0559 -294.7896 311697.2986 7.6585 7.8408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 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 78500 TO 310 KELVIN. PRESSURE: 78500 -173.374 65.2399 513.133 65.2399 -201.418 354.957 513.133 354.957 135.303 GPRESSURE: 78500 14.0238 31.37 354.686 328.322 -280.751 233.861 646.47 116.191 40.041 PRESSAVG: 78500 10.8088 -38.3911 58.2512 -38.3911 10.4878 7.79953 58.2512 7.79953 3.19823 GPRESSAVG: 78500 11.1519 -40.5909 58.5298 -39.209 9.15285 8.46577 56.9062 5.98162 4.1956 TIMING: 78500 CPU: 664.46, 0.00845172/step Wall: 664.46, 0.00845172/step, 0.0504755 hours remaining, 3737.265625 MB of memory in use. ENERGY: 78500 1915.1486 10185.9008 6814.6175 89.5364 -67645.6501 -671.3906 0.0000 0.0000 21942.8160 -27369.0215 310.0850 -49311.8375 -27190.8214 309.7389 -79.8299 -75.5620 311477.3224 8.1649 8.1668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 WRITING COORDINATES TO DCD FILE AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 666.316 LDB: ============== END OF LOAD BALANCING =============== 666.317 LDB: =============== DONE WITH MIGRATION ================ 666.318 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 666.652 LDB: Largest compute 106 load 0.040504 is 13.6% of average load 0.297546 LDB: Average compute 0.010228 is 3.4% of average load 0.297546 LDB: TIME 666.655 LOAD: AVG 0.297546 MAX 0.321921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 666.657 LOAD: AVG 0.297546 MAX 0.321921 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 666.66 LOAD: AVG 0.297546 MAX 0.313713 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 666.662 LDB: =============== DONE WITH MIGRATION ================ 666.664 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 -786.331 -75.305 297.045 -75.305 -594.307 -231.869 297.045 -231.869 -34.3941 GPRESSURE: 79000 -519.932 4.13473 342.206 -332.962 -624.51 -161.856 278.714 -174.434 -189.558 PRESSAVG: 79000 -7.10333 22.9869 9.16099 22.9869 7.93947 -49.6234 9.16099 -49.6234 7.69559 GPRESSAVG: 79000 -9.57008 26.4136 7.77092 20.2634 9.38169 -49.7607 9.41262 -49.6609 6.94073 TIMING: 79000 CPU: 668.664, 0.0084073/step Wall: 668.664, 0.0084073/step, 0.0490426 hours remaining, 3737.265625 MB of memory in use. ENERGY: 79000 1860.7190 10467.3689 6766.3659 66.5681 -67774.7502 -797.9198 0.0000 0.0000 21800.9963 -27610.6519 308.0809 -49411.6482 -27422.2735 308.9309 -471.6774 -444.6667 310688.4073 2.8439 2.2508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 549.803 -584.404 -511.566 -584.404 -361.148 317.206 -511.566 317.206 494.748 GPRESSURE: 79500 499.702 -352.533 -168.48 -577.836 -342.482 270.143 -392.164 290.447 650.051 PRESSAVG: 79500 -0.0169819 -0.509506 40.0218 -0.509506 29.9447 63.3384 40.0218 63.3384 10.4684 GPRESSAVG: 79500 -0.363069 -0.927397 42.9072 0.136511 28.0651 62.8219 40.6093 63.5179 11.7996 TIMING: 79500 CPU: 672.855, 0.00838303/step Wall: 672.855, 0.00838303/step, 0.0477367 hours remaining, 3737.265625 MB of memory in use. ENERGY: 79500 1896.1140 10296.6794 6833.9191 82.6948 -68047.0785 -393.6286 0.0000 0.0000 21956.0127 -27375.2871 310.2715 -49331.2999 -27176.6583 309.8145 227.8010 269.0903 310958.6411 13.4654 13.1672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 311.607 150.48 230.047 150.48 -197.533 -39.6465 230.047 -39.6465 -7.13975 GPRESSURE: 80000 269.191 188.415 264.394 197.489 47.6161 -56.6198 101.291 121.747 -169.986 PRESSAVG: 80000 -12.2305 24.5863 95.2609 24.5863 5.84155 13.5511 95.2609 13.5511 8.26444 GPRESSAVG: 80000 -11.0282 23.7099 94.4784 26.3721 5.90544 15.2839 97.6109 13.6411 7.26348 TIMING: 80000 CPU: 677.112, 0.00851363/step Wall: 677.112, 0.00851363/step, 0.047298 hours remaining, 3737.265625 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 1873.6881 10543.9712 6779.6395 75.9077 -67902.2841 -485.5414 0.0000 0.0000 21906.5138 -27208.1053 309.5720 -49114.6191 -27101.4938 311.1142 35.6447 48.9402 311520.9180 0.6252 0.7136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 679.792 LDB: ============== END OF LOAD BALANCING =============== 679.792 LDB: =============== DONE WITH MIGRATION ================ 679.793 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 680.13 LDB: Largest compute 106 load 0.042109 is 14.2% of average load 0.297009 LDB: Average compute 0.010211 is 3.4% of average load 0.297009 LDB: TIME 680.133 LOAD: AVG 0.297009 MAX 0.326867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 680.136 LOAD: AVG 0.297009 MAX 0.326867 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 680.139 LOAD: AVG 0.297009 MAX 0.313232 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 680.142 LDB: =============== DONE WITH MIGRATION ================ 680.144 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 -355.24 123.482 -12.3845 123.482 -500.46 -283.788 -12.3845 -283.788 -624.792 GPRESSURE: 80500 -503.315 216.62 7.67555 173.426 -293.16 -193.996 34.5509 -271.591 -572.006 PRESSAVG: 80500 19.2293 2.33882 77.0122 2.33882 5.06662 -12.9165 77.0122 -12.9165 7.09048 GPRESSAVG: 80500 19.2066 1.67834 77.8769 4.06947 3.70164 -10.9037 77.5697 -12.8773 5.88275 TIMING: 80500 CPU: 681.32, 0.00841583/step Wall: 681.32, 0.00841583/step, 0.0455857 hours remaining, 3737.265625 MB of memory in use. ENERGY: 80500 1871.5378 10504.4605 6887.8198 87.4320 -67750.4930 -678.2740 0.0000 0.0000 22229.2048 -26848.3120 314.1321 -49077.5169 -26649.9700 310.8047 -493.4974 -456.1603 311427.1383 10.4621 9.5970 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 REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 102.459 -59.4764 23.2118 -59.4764 620.828 -478.482 23.2118 -478.482 871.584 GPRESSURE: 81000 265.515 195.98 188.945 -47.7705 613.499 -377.293 -80.4065 -320.738 768.758 PRESSAVG: 81000 5.28596 -59.1029 55.8006 -59.1029 15.6236 -15.9158 55.8006 -15.9158 -18.7682 GPRESSAVG: 81000 4.1484 -60.4099 56.5319 -60.1675 15.2691 -16.0893 52.8382 -16.6629 -17.9289 TIMING: 81000 CPU: 685.506, 0.00837223/step Wall: 685.506, 0.00837223/step, 0.0441868 hours remaining, 3737.265625 MB of memory in use. ENERGY: 81000 1845.1348 10485.3260 6862.2659 89.2192 -67913.3376 -485.2574 0.0000 0.0000 21983.5219 -27133.1273 310.6602 -49116.6492 -26916.1853 311.7551 531.6239 549.2573 312028.0703 0.7138 0.4962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES 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 -376.934 110.199 100.799 110.199 -813.344 -343.415 100.799 -343.415 -768.986 GPRESSURE: 81500 -290.53 232.813 105.276 -18.7519 -756.229 -281.843 118.927 -401.932 -874.01 PRESSAVG: 81500 -0.0706542 -37.1462 95.4182 -37.1462 4.52477 -16.6874 95.4182 -16.6874 -5.58431 GPRESSAVG: 81500 -1.35126 -35.728 95.4495 -34.1081 4.24851 -17.1307 94.6563 -14.2226 -7.11072 TIMING: 81500 CPU: 689.71, 0.00840742/step Wall: 689.71, 0.00840742/step, 0.0432048 hours remaining, 3737.265625 MB of memory in use. ENERGY: 81500 1944.0026 10578.9778 6838.0455 78.8176 -67779.6033 -680.4600 0.0000 0.0000 22008.4177 -27011.8022 311.0121 -49020.2199 -26769.0238 310.5573 -653.0880 -640.2562 311244.7632 -0.3767 -1.4045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 693.252 LDB: ============== END OF LOAD BALANCING =============== 693.252 LDB: =============== DONE WITH MIGRATION ================ 693.253 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 693.592 LDB: Largest compute 106 load 0.041373 is 14.0% of average load 0.296377 LDB: Average compute 0.010212 is 3.4% of average load 0.296377 LDB: TIME 693.594 LOAD: AVG 0.296377 MAX 0.32267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 693.597 LOAD: AVG 0.296377 MAX 0.32267 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 693.601 LOAD: AVG 0.296377 MAX 0.312582 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 693.603 LDB: =============== DONE WITH MIGRATION ================ 693.605 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 1.03296 -102.26 95.3235 -102.26 496.779 220.155 95.3235 220.155 398.276 GPRESSURE: 82000 94.3696 -363.577 27.4913 70.5803 405.042 215.593 -42.4713 302.552 426.295 PRESSAVG: 82000 -0.328029 -45.5349 63.3722 -45.5349 0.802648 -11.0967 63.3722 -11.0967 -6.82433 GPRESSAVG: 82000 -0.299671 -45.658 62.8852 -44.1764 -0.846102 -11.5474 62.0521 -10.6285 -3.39233 TIMING: 82000 CPU: 693.943, 0.00846572/step Wall: 693.943, 0.00846572/step, 0.0423286 hours remaining, 3737.265625 MB of memory in use. ENERGY: 82000 1863.2466 10361.7555 6875.7191 90.5369 -67872.2546 -494.3802 0.0000 0.0000 22078.5598 -27096.8169 312.0033 -49175.3767 -26862.6209 311.7789 298.6960 308.5689 310797.8691 -2.1166 -1.5127 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 136.372 -45.4793 260.466 -45.4793 -46.0619 -314.565 260.466 -314.565 276.006 GPRESSURE: 82500 240.705 166.424 316.713 -181.777 -128.959 -274.542 292.893 -113.316 292.236 PRESSAVG: 82500 -0.62803 -30.7329 121.396 -30.7329 7.56165 -61.3457 121.396 -61.3457 3.20165 GPRESSAVG: 82500 -1.72109 -27.3443 121.951 -30.2382 6.66716 -63.5108 122.487 -60.6284 1.40308 TIMING: 82500 CPU: 698.134, 0.00838301/step Wall: 698.134, 0.00838301/step, 0.0407507 hours remaining, 3737.265625 MB of memory in use. ENERGY: 82500 1868.3352 10505.2406 6855.0543 73.9770 -67799.1282 -680.4249 0.0000 0.0000 21928.2635 -27248.6824 309.8794 -49176.9459 -27144.7788 311.4701 122.1054 134.6605 311104.1682 3.3784 2.1164 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 675.486 -170.387 -67.8334 -170.387 72.0682 -64.0363 -67.8334 -64.0363 -167.959 GPRESSURE: 83000 604.076 -203.101 -47.8826 -220.642 83.1222 53.5271 -145.359 75.4475 -143.32 PRESSAVG: 83000 -14.3625 -47.7668 31.5313 -47.7668 -8.54694 -35.7052 31.5313 -35.7052 -0.537937 GPRESSAVG: 83000 -15.0084 -48.045 33.1061 -45.1126 -8.44361 -34.0116 31.8519 -37.2739 -0.384118 TIMING: 83000 CPU: 702.346, 0.00842459/step Wall: 702.346, 0.00842459/step, 0.0397828 hours remaining, 3737.265625 MB of memory in use. ENERGY: 83000 1846.1071 10265.4242 6877.0448 79.1302 -67849.7293 -593.9478 0.0000 0.0000 21852.7515 -27523.2192 308.8123 -49375.9707 -27524.4195 311.4463 193.1986 181.2925 309392.8441 -7.8158 -7.9454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 706.728 LDB: ============== END OF LOAD BALANCING =============== 706.728 LDB: =============== DONE WITH MIGRATION ================ 706.729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 707.07 LDB: Largest compute 2982 load 0.038075 is 12.8% of average load 0.297952 LDB: Average compute 0.010243 is 3.4% of average load 0.297952 LDB: TIME 707.073 LOAD: AVG 0.297952 MAX 0.325811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 707.076 LOAD: AVG 0.297952 MAX 0.325811 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 707.08 LOAD: AVG 0.297952 MAX 0.314231 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 707.082 LDB: =============== DONE WITH MIGRATION ================ 707.084 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 -34.3958 -692.284 367.048 -692.284 -456.242 150.991 367.048 150.991 159.072 GPRESSURE: 83500 -93.9024 -651.397 440.709 -544.488 -170.414 87.5271 84.2216 143.928 70.903 PRESSAVG: 83500 5.48482 -0.884313 11.5567 -0.884313 -15.7163 28.9343 11.5567 28.9343 17.7275 GPRESSAVG: 83500 6.64743 0.543516 12.1462 -0.968529 -16.5275 28.1249 9.92457 28.3763 16.075 TIMING: 83500 CPU: 706.598, 0.00850385/step Wall: 706.598, 0.00850385/step, 0.038976 hours remaining, 3737.265625 MB of memory in use. ENERGY: 83500 1841.5503 10408.3413 6845.3555 74.3648 -68024.6243 -450.8690 0.0000 0.0000 21821.8764 -27484.0050 308.3760 -49305.8814 -27242.0689 308.6210 -110.5220 -64.4711 310832.1733 2.4987 2.0650 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 1411.36 -16.4155 -340.402 -16.4155 553.956 14.53 -340.402 14.53 643.312 GPRESSURE: 84000 1260.98 -115.79 -476.126 17.7262 580.072 58.5754 -13.2999 4.03839 821.274 PRESSAVG: 84000 -2.10349 -22.077 58.8091 -22.077 -9.61253 -18.5318 58.8091 -18.5318 3.98881 GPRESSAVG: 84000 -1.93259 -24.1439 57.8776 -22.1571 -8.43589 -16.7806 55.6796 -20.7857 5.14651 TIMING: 84000 CPU: 710.788, 0.0083803/step Wall: 710.788, 0.0083803/step, 0.0372458 hours remaining, 3737.265625 MB of memory in use. ENERGY: 84000 1842.7618 10300.7139 6817.0371 75.0075 -67941.9288 -412.1858 0.0000 0.0000 22097.5771 -27221.0174 312.2720 -49318.5944 -27027.5213 309.8154 869.5423 887.4429 311423.3550 -2.5757 -1.7407 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 -159.864 72.7781 363.761 72.7781 112.888 172.053 363.761 172.053 -722.562 GPRESSURE: 84500 -158.283 13.7413 308.474 78.1643 120.491 205.5 400.05 -9.38604 -641.237 PRESSAVG: 84500 -11.9353 9.79845 51.8089 9.79845 11.3831 -51.8907 51.8089 -51.8907 0.712928 GPRESSAVG: 84500 -12.2503 7.32365 50.4278 10.6433 10.1355 -53.0557 51.7571 -52.2603 2.14879 TIMING: 84500 CPU: 714.979, 0.00838031/step Wall: 714.979, 0.00838031/step, 0.0360819 hours remaining, 3737.265625 MB of memory in use. ENERGY: 84500 1923.6857 10414.6329 6844.8115 85.6808 -67967.9323 -537.5576 0.0000 0.0000 21888.2320 -27348.4468 309.3137 -49236.6789 -27184.4470 309.6787 -256.5128 -226.3433 311118.8250 0.0536 0.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 720.146 LDB: ============== END OF LOAD BALANCING =============== 720.146 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 720.148 LDB: ============= START OF LOAD BALANCING ============== 720.48 LDB: Largest compute 2898 load 0.041768 is 14.1% of average load 0.296116 LDB: Average compute 0.010190 is 3.4% of average load 0.296116 LDB: TIME 720.483 LOAD: AVG 0.296116 MAX 0.32092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 720.485 LOAD: AVG 0.296116 MAX 0.32092 PROXIES: TOTAL 1097 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 720.489 LOAD: AVG 0.296116 MAX 0.312299 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 720.492 LDB: =============== DONE WITH MIGRATION ================ 720.494 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 -348.064 -156.385 -84.2932 -156.385 213.502 133.887 -84.2932 133.887 673.173 GPRESSURE: 85000 -326.703 -59.8437 10.6143 -32.356 339.425 401.325 -220.371 42.2436 586.808 PRESSAVG: 85000 -12.4522 -13.2181 64.8805 -13.2181 4.52946 -30.0603 64.8805 -30.0603 -10.0306 GPRESSAVG: 85000 -12.2513 -13.9217 67.4055 -10.1772 3.10309 -30.0624 63.2385 -31.1654 -9.02734 TIMING: 85000 CPU: 719.157, 0.00835773/step Wall: 719.157, 0.00835773/step, 0.0348239 hours remaining, 3737.265625 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 1868.1172 10372.8463 6882.4109 81.0649 -67725.9956 -685.6558 0.0000 0.0000 22148.8496 -27058.3625 312.9966 -49207.2121 -26796.4034 309.8961 179.5372 199.8433 311041.9456 -5.9844 -6.0585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 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 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 965.984 326.611 -164.258 326.611 719.541 -33.9546 -164.258 -33.9546 483.269 GPRESSURE: 85500 978.487 149.472 -173.749 237.812 631.845 -134.256 -108.443 -11.8064 456.095 PRESSAVG: 85500 11.8843 -23.1018 68.0927 -23.1018 12.7959 11.9823 68.0927 11.9823 -0.327773 GPRESSAVG: 85500 12.0351 -23.4728 67.4337 -20.8824 11.1622 11.3236 71.6248 12.7048 -0.483018 TIMING: 85500 CPU: 723.357, 0.00839822/step Wall: 723.357, 0.00839822/step, 0.0338262 hours remaining, 3737.265625 MB of memory in use. ENERGY: 85500 1821.8672 10334.7840 6900.1805 87.8661 -67945.9141 -526.5131 0.0000 0.0000 21689.8087 -27637.9208 306.5096 -49327.7295 -27690.2986 312.2025 722.9312 688.8090 310298.7282 8.1175 7.5714 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 -176.163 53.3071 193.91 53.3071 -361.848 -120.088 193.91 -120.088 -543.446 GPRESSURE: 86000 -157.812 -72.3114 353.086 -45.2216 -246.96 -87.9598 31.8454 -294.475 -557.024 PRESSAVG: 86000 14.1052 -33.6807 33.7987 -33.6807 -10.1355 32.5722 33.7987 32.5722 8.59433 GPRESSAVG: 86000 13.4417 -34.2054 33.0428 -33.8766 -10.0876 31.209 33.5045 33.2162 7.06663 TIMING: 86000 CPU: 727.573, 0.00843259/step Wall: 727.573, 0.00843259/step, 0.0327934 hours remaining, 3737.265625 MB of memory in use. ENERGY: 86000 1839.2873 10279.7334 6866.0717 78.1157 -67975.0933 -603.1417 0.0000 0.0000 22055.2521 -27459.7748 311.6739 -49515.0269 -27088.2348 307.8151 -360.4855 -320.5989 311592.5547 4.1880 3.4736 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 283.761 -593.552 246.243 -593.552 463.889 109.012 246.243 109.012 579.945 GPRESSURE: 86500 330.53 -432.493 268.705 -727.083 535.55 236.349 259.529 56.9876 470.561 PRESSAVG: 86500 -7.35946 29.0157 59.2612 29.0157 -10.8022 36.5439 59.2612 36.5439 7.48023 GPRESSAVG: 86500 -8.94926 27.74 59.0599 29.7118 -11.8621 38.2216 59.3151 34.5 7.95868 TIMING: 86500 CPU: 731.777, 0.00840734/step Wall: 731.777, 0.00840734/step, 0.0315275 hours remaining, 3737.265625 MB of memory in use. ENERGY: 86500 1881.4904 10355.2144 6818.5911 75.5507 -68233.2816 -437.7046 0.0000 0.0000 21945.0237 -27595.1159 310.1162 -49540.1397 -27453.2041 309.4950 442.5313 445.5471 310573.9462 -3.5605 -4.2842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 733.619 LDB: ============== END OF LOAD BALANCING =============== 733.619 LDB: =============== DONE WITH MIGRATION ================ 733.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 733.957 LDB: Largest compute 798 load 0.039227 is 13.2% of average load 0.297567 LDB: Average compute 0.010222 is 3.4% of average load 0.297567 LDB: TIME 733.96 LOAD: AVG 0.297567 MAX 0.325925 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 733.962 LOAD: AVG 0.297567 MAX 0.325925 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 733.965 LOAD: AVG 0.297567 MAX 0.313837 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 733.967 LDB: =============== DONE WITH MIGRATION ================ 733.969 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 -326.938 34.193 500.893 34.193 -658.145 491.644 500.893 491.644 -468.516 GPRESSURE: 87000 -293.92 -90.689 528.012 0.897496 -624.099 296.15 283.801 462.336 -463.164 PRESSAVG: 87000 -0.94041 -4.57948 27.5824 -4.57948 -2.97214 40.0005 27.5824 40.0005 -1.53319 GPRESSAVG: 87000 -1.97067 -6.88499 27.5645 -2.57355 -6.13069 39.7208 29.9121 39.2812 -0.0347177 TIMING: 87000 CPU: 736, 0.00844774/step Wall: 736, 0.00844774/step, 0.0305057 hours remaining, 3737.265625 MB of memory in use. ENERGY: 87000 1876.5371 10315.6851 6830.7255 82.2681 -67909.9797 -775.9748 0.0000 0.0000 21943.6822 -27637.0566 310.0973 -49580.7388 -27477.1660 309.2769 -484.5331 -460.3944 310530.1566 -1.8152 -2.7120 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 186.98 -326.504 -212.716 -326.504 -324.405 38.6912 -212.716 38.6912 -116.963 GPRESSURE: 87500 184.453 3.82259 -287.77 -469.739 -308.945 -28.6315 -442.137 -32.5565 -9.05984 PRESSAVG: 87500 6.65767 -11.3835 1.77993 -11.3835 17.1159 17.1075 1.77993 17.1075 -0.456911 GPRESSAVG: 87500 7.89401 -11.1352 2.94482 -9.4274 16.4433 16.0043 1.34301 18.8923 -0.698743 TIMING: 87500 CPU: 740.218, 0.00843461/step Wall: 740.218, 0.00843461/step, 0.0292868 hours remaining, 3737.265625 MB of memory in use. ENERGY: 87500 1881.8604 10269.8759 6842.9743 76.2885 -68009.0818 -685.4098 0.0000 0.0000 22068.6274 -27554.8651 311.8629 -49623.4926 -27320.3217 307.9656 -84.7959 -44.5171 310474.7976 7.7722 7.8795 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 -80.1426 199.596 89.9273 199.596 939.936 -79.0594 89.9273 -79.0594 438.618 GPRESSURE: 88000 0.193975 163.512 158.196 263.232 965.865 -126.877 190.662 -86.994 369.954 PRESSAVG: 88000 -2.36245 18.872 3.61087 18.872 2.66306 -17.9776 3.61087 -17.9776 -0.19037 GPRESSAVG: 88000 -4.94094 17.9887 5.16479 20.2213 2.29323 -17.4978 3.83523 -17.8675 0.846092 TIMING: 88000 CPU: 744.43, 0.00842441/step Wall: 744.43, 0.00842441/step, 0.0280814 hours remaining, 3737.265625 MB of memory in use. ENERGY: 88000 1781.5447 10218.2026 6874.0647 76.8432 -67795.0089 -478.0968 0.0000 0.0000 22083.3984 -27239.0521 312.0717 -49322.4505 -27067.8688 309.4875 432.8036 445.3375 310862.6968 0.0367 -0.6005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 747.12 LDB: ============== END OF LOAD BALANCING =============== 747.12 LDB: =============== DONE WITH MIGRATION ================ 747.121 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 747.467 LDB: Largest compute 151 load 0.037980 is 12.8% of average load 0.296607 LDB: Average compute 0.010198 is 3.4% of average load 0.296607 LDB: TIME 747.469 LOAD: AVG 0.296607 MAX 0.33258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 747.472 LOAD: AVG 0.296607 MAX 0.33258 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 747.475 LOAD: AVG 0.296607 MAX 0.312546 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 747.478 LDB: =============== DONE WITH MIGRATION ================ 747.48 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 57.567 -186.256 192.985 -186.256 -668.214 92.9399 192.985 92.9399 1127.62 GPRESSURE: 88500 -4.68201 -224.478 -17.381 -429.732 -585.533 60.8516 176.891 -54.2536 1116.41 PRESSAVG: 88500 13.3043 -33.0455 -19.2269 -33.0455 0.779714 28.2264 -19.2269 28.2264 14.0643 GPRESSAVG: 88500 15.0356 -31.6109 -16.9289 -33.2628 -1.40869 30.1389 -20.3919 27.0111 14.9793 TIMING: 88500 CPU: 748.698, 0.00853563/step Wall: 748.698, 0.00853563/step, 0.0272666 hours remaining, 3737.265625 MB of memory in use. ENERGY: 88500 1832.8337 10331.2307 6831.7999 78.5734 -67870.0050 -651.5487 0.0000 0.0000 21831.8781 -27615.2380 308.5173 -49447.1161 -27496.7609 309.9410 172.3238 175.3990 309929.9697 9.3828 9.5354 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 186.45 -99.968 -151.981 -99.968 182.479 -410.186 -151.981 -410.186 621.423 GPRESSURE: 89000 144.414 -171.808 -188.456 -42.6575 349.199 -411.479 -124.759 -216.707 599.69 PRESSAVG: 89000 9.16502 -12.4498 13.5893 -12.4498 -1.97007 29.5847 13.5893 29.5847 -5.95308 GPRESSAVG: 89000 7.55758 -12.1392 14.015 -11.3518 -2.92364 28.9946 14.5713 30.4222 -5.95979 TIMING: 89000 CPU: 752.858, 0.00832154/step Wall: 752.858, 0.00832154/step, 0.0254269 hours remaining, 3737.265625 MB of memory in use. ENERGY: 89000 1836.4858 10259.3372 6854.6128 87.1172 -67981.1331 -563.1686 0.0000 0.0000 21980.1830 -27526.5657 310.6131 -49506.7487 -27320.6559 308.5036 330.1173 364.4343 310236.6023 0.4140 -0.4420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 -264.61 -111.045 -293.815 -111.045 -456.67 150.734 -293.815 150.734 -1018.44 GPRESSURE: 89500 -333.125 -130.773 -335.186 -8.36231 -462.72 81.8406 -267.906 352.725 -885.672 PRESSAVG: 89500 12.7262 37.595 66.7269 37.595 5.17814 29.2036 66.7269 29.2036 -2.28206 GPRESSAVG: 89500 11.5058 39.0294 66.0335 39.0428 4.06245 27.8488 65.2211 26.4147 -0.640522 TIMING: 89500 CPU: 757.012, 0.00830734/step Wall: 757.012, 0.00830734/step, 0.0242297 hours remaining, 3737.265625 MB of memory in use. ENERGY: 89500 1844.4491 10215.8876 6848.3546 77.2663 -67767.1294 -715.3879 0.0000 0.0000 21839.4903 -27657.0694 308.6249 -49496.5597 -27587.9173 308.7461 -579.9059 -560.5057 312044.7876 5.2074 4.9759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 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 LDB: ============= START OF LOAD BALANCING ============== 760.524 LDB: ============== END OF LOAD BALANCING =============== 760.524 LDB: =============== DONE WITH MIGRATION ================ 760.525 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 760.857 LDB: Largest compute 798 load 0.039498 is 13.3% of average load 0.296126 LDB: Average compute 0.010193 is 3.4% of average load 0.296126 LDB: TIME 760.86 LOAD: AVG 0.296126 MAX 0.32271 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 760.862 LOAD: AVG 0.296126 MAX 0.32271 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 760.865 LOAD: AVG 0.296126 MAX 0.312338 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 760.868 LDB: =============== DONE WITH MIGRATION ================ 760.87 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 -619.998 -85.652 -227.753 -85.652 23.6502 -373.456 -227.753 -373.456 -738.927 GPRESSURE: 90000 -725.115 4.42958 -319.077 -223.876 -0.314816 -437.994 -50.0308 -49.0073 -615.246 PRESSAVG: 90000 13.078 25.4472 55.0879 25.4472 3.80817 94.6931 55.0879 94.6931 5.54266 GPRESSAVG: 90000 15.1479 28.1237 56.9962 26.2638 4.84145 94.9091 55.1145 93.2614 5.58554 TIMING: 90000 CPU: 761.219, 0.00841396/step Wall: 761.219, 0.00841396/step, 0.0233721 hours remaining, 3737.265625 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 1899.3817 10341.1227 6903.7923 89.7401 -67956.8107 -609.9633 0.0000 0.0000 21858.2980 -27474.4392 308.8906 -49332.7372 -27331.5648 309.0078 -445.0915 -446.8919 311150.4514 7.4763 8.5250 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 -61.0624 47.6132 37.8196 47.6132 332.437 -35.2092 37.8196 -35.2092 -532.961 GPRESSURE: 90500 -64.838 116.903 -60.466 28.6212 310.791 -124.101 13.9441 111.134 -411.773 PRESSAVG: 90500 15.5389 64.8966 -18.4288 64.8966 7.46745 48.2372 -18.4288 48.2372 -0.402224 GPRESSAVG: 90500 15.5694 65.431 -17.8214 65.9545 4.48236 46.073 -19.1758 50.0347 0.0827214 TIMING: 90500 CPU: 765.396, 0.00835471/step Wall: 765.396, 0.00835471/step, 0.0220471 hours remaining, 3737.265625 MB of memory in use. ENERGY: 90500 1870.9519 10223.3340 6853.6339 78.3233 -67645.1435 -715.5347 0.0000 0.0000 21950.0688 -27384.3662 310.1875 -49334.4351 -27213.1895 309.2948 -87.1954 -55.2734 310911.1728 7.5347 6.7115 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 -362.822 -40.67 -250.142 -40.67 -360.672 -288.227 -250.142 -288.227 94.0037 GPRESSURE: 91000 -257.309 8.00845 -167.21 150.847 -322.347 -298.944 -90.8319 -143.73 51.2282 PRESSAVG: 91000 12.5747 13.8247 7.11519 13.8247 -4.39776 62.9406 7.11519 62.9406 -11.5332 GPRESSAVG: 91000 13.7092 12.9225 7.12038 14.6583 -5.01707 64.0609 8.10222 62.176 -11.4866 TIMING: 91000 CPU: 769.62, 0.00844611/step Wall: 769.62, 0.00844611/step, 0.0211153 hours remaining, 3737.265625 MB of memory in use. ENERGY: 91000 1838.7465 10347.1808 6793.1660 77.1618 -67616.4157 -657.6946 0.0000 0.0000 21722.2655 -27495.5898 306.9683 -49217.8553 -27454.9169 309.8830 -209.8302 -176.1425 311402.7336 -1.1188 -0.9315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 773.973 LDB: ============== END OF LOAD BALANCING =============== 773.974 LDB: =============== DONE WITH MIGRATION ================ 773.975 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 774.308 LDB: Largest compute 2898 load 0.039032 is 13.2% of average load 0.295893 LDB: Average compute 0.010219 is 3.5% of average load 0.295893 LDB: TIME 774.31 LOAD: AVG 0.295893 MAX 0.322623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 774.313 LOAD: AVG 0.295893 MAX 0.322623 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 774.316 LOAD: AVG 0.295893 MAX 0.311917 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 774.318 LDB: =============== DONE WITH MIGRATION ================ 774.32 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 111.928 344.983 -84.3243 344.983 -29.9036 -362.452 -84.3243 -362.452 -102.832 GPRESSURE: 91500 81.496 536.15 -179.881 427.017 17.547 -239.038 -76.2206 -219.886 -113.598 PRESSAVG: 91500 -0.321648 78.6252 84.1988 78.6252 3.52904 40.9294 84.1988 40.9294 -21.8306 GPRESSAVG: 91500 0.989514 78.4882 83.3008 81.8696 4.77882 40.0061 84.7343 41.1035 -22.1208 TIMING: 91500 CPU: 773.83, 0.00842141/step Wall: 773.83, 0.00842141/step, 0.0198839 hours remaining, 3737.265625 MB of memory in use. ENERGY: 91500 1843.0323 10319.9370 6885.1451 89.7247 -68081.3163 -551.3641 0.0000 0.0000 22042.5964 -27452.2449 311.4951 -49494.8413 -27188.4728 309.1607 -6.9357 -4.8516 310615.3798 -6.2077 -5.4508 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 -976.676 65.3008 243.864 65.3008 -819.871 -145.979 243.864 -145.979 61.9522 GPRESSURE: 92000 -875.624 -29.2534 243.341 255.072 -752.201 -191.687 194.412 -51.0971 -21.1356 PRESSAVG: 92000 -16.5146 -15.9958 34.0642 -15.9958 -5.1479 0.862893 34.0642 0.862893 -11.3353 GPRESSAVG: 92000 -14.964 -17.8504 32.7908 -17.8549 -6.48233 -0.518627 33.5419 0.218038 -11.4558 TIMING: 92000 CPU: 778.013, 0.00836458/step Wall: 778.013, 0.00836458/step, 0.018588 hours remaining, 3737.265625 MB of memory in use. ENERGY: 92000 1850.9698 10229.7434 6835.0372 79.5430 -67841.4290 -683.6706 0.0000 0.0000 21775.0773 -27754.7290 307.7146 -49529.8063 -27616.6321 308.7834 -578.1982 -549.6536 311632.2983 -10.9993 -10.9674 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 -26.2748 406.478 53.4115 406.478 -366.813 -457.462 53.4115 -457.462 -854.561 GPRESSURE: 92500 -199.669 271.97 69.3631 492.82 -286.287 -370.365 5.43784 -357.663 -768.548 PRESSAVG: 92500 -8.98753 43.1912 29.1454 43.1912 -7.14609 -17.3313 29.1454 -17.3313 11.5876 GPRESSAVG: 92500 -10.3373 42.305 27.2613 42.5885 -6.16949 -18.8566 26.7655 -15.8634 12.7993 TIMING: 92500 CPU: 782.234, 0.00844245/step Wall: 782.234, 0.00844245/step, 0.0175884 hours remaining, 3737.265625 MB of memory in use. ENERGY: 92500 1872.4804 10240.5471 6881.4681 65.7974 -67674.5428 -834.0706 0.0000 0.0000 21925.8216 -27522.4988 309.8449 -49448.3205 -27351.5088 307.5640 -415.8828 -418.1681 310842.8720 -1.5153 -1.2358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 787.45 LDB: ============== END OF LOAD BALANCING =============== 787.451 LDB: =============== DONE WITH MIGRATION ================ 787.452 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 787.79 LDB: Largest compute 106 load 0.038810 is 13.1% of average load 0.296881 LDB: Average compute 0.010221 is 3.4% of average load 0.296881 LDB: TIME 787.793 LOAD: AVG 0.296881 MAX 0.325008 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 787.796 LOAD: AVG 0.296881 MAX 0.325008 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 787.8 LOAD: AVG 0.296881 MAX 0.31301 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 787.802 LDB: =============== DONE WITH MIGRATION ================ 787.804 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 245.255 -388.1 -232.788 -388.1 -93.8176 57.055 -232.788 57.055 424.439 GPRESSURE: 93000 322.769 -475.791 -218.224 -386.079 -94.9593 139.093 -279.873 201.813 390.817 PRESSAVG: 93000 1.62779 72.02 39.1078 72.02 2.11717 -12.8865 39.1078 -12.8865 2.0191 GPRESSAVG: 93000 2.54665 75.7666 39.7293 73.3524 4.37623 -13.3933 40.8217 -12.4088 3.49544 TIMING: 93000 CPU: 786.497, 0.00852734/step Wall: 786.497, 0.00852734/step, 0.0165809 hours remaining, 3737.265625 MB of memory in use. ENERGY: 93000 1815.3977 10357.2429 6869.5820 78.6450 -67939.6533 -594.0039 0.0000 0.0000 21839.9814 -27572.8081 308.6318 -49412.7895 -27422.5031 309.3703 191.9589 206.2088 310330.3970 1.9214 3.4728 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 267.556 -146.064 330.107 -146.064 -416.886 507.935 330.107 507.935 1.31914 GPRESSURE: 93500 274.918 16.041 343.337 16.4858 -336.566 427.223 203.247 590.884 7.98147 PRESSAVG: 93500 2.1532 68.0777 17.0301 68.0777 1.82751 73.9013 17.0301 73.9013 -15.0707 GPRESSAVG: 93500 3.39122 69.4074 17.0748 69.2855 0.768147 74.7243 17.7077 72.4479 -15.0621 TIMING: 93500 CPU: 790.754, 0.00851273/step Wall: 790.754, 0.00851273/step, 0.0153702 hours remaining, 3737.265625 MB of memory in use. ENERGY: 93500 1858.3996 10377.0478 6821.5671 80.4908 -67947.8267 -710.1494 0.0000 0.0000 21813.5616 -27706.9091 308.2585 -49520.4707 -27566.9913 308.3575 -49.3369 -17.8889 310171.3912 -3.6966 -3.6342 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 -194.004 -33.6664 100.157 -33.6664 -169.325 -80.3965 100.157 -80.3965 239.517 GPRESSURE: 94000 -248.583 -114.616 99.8833 111.12 -258.78 -64.9377 7.42196 -127.043 339.799 PRESSAVG: 94000 5.21522 7.00653 42.5984 7.00653 -9.16946 78.2227 42.5984 78.2227 31.2064 GPRESSAVG: 94000 4.31696 8.19314 42.7401 5.60673 -9.01264 77.3897 42.127 77.8175 32.7336 TIMING: 94000 CPU: 794.963, 0.00841784/step Wall: 794.963, 0.00841784/step, 0.0140297 hours remaining, 3737.265625 MB of memory in use. ENERGY: 94000 1846.9719 10361.6478 6809.3225 81.1975 -67871.6422 -752.6838 0.0000 0.0000 21908.0232 -27617.1632 309.5933 -49525.1863 -27445.2762 308.8055 -41.2707 -55.8547 309180.3700 9.0841 9.3460 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 377.778 133.4 -2.51522 133.4 398.8 -370.671 -2.51522 -370.671 367.381 GPRESSURE: 94500 277.225 22.0883 -33.4709 24.206 503.476 -348.956 129.918 -481.119 399.823 PRESSAVG: 94500 7.49578 -1.27075 8.52662 -1.27075 -9.56785 33.9975 8.52662 33.9975 9.88125 GPRESSAVG: 94500 8.78099 1.39616 9.55532 -2.0663 -8.66319 31.8663 8.32876 36.2599 9.56437 TIMING: 94500 CPU: 799.17, 0.00841552/step Wall: 799.17, 0.00841552/step, 0.0128571 hours remaining, 3737.265625 MB of memory in use. ENERGY: 94500 1892.0192 10288.4736 6837.4131 85.9727 -68070.9560 -429.5223 0.0000 0.0000 21864.3124 -27532.2872 308.9756 -49396.5995 -27410.7825 309.7937 381.3194 393.5078 309769.7139 2.6031 3.2274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 801.016 LDB: ============== END OF LOAD BALANCING =============== 801.016 LDB: =============== DONE WITH MIGRATION ================ 801.017 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 801.353 LDB: Largest compute 2960 load 0.039702 is 13.4% of average load 0.295955 LDB: Average compute 0.010214 is 3.5% of average load 0.295955 LDB: TIME 801.356 LOAD: AVG 0.295955 MAX 0.322715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 801.358 LOAD: AVG 0.295955 MAX 0.322715 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 801.361 LOAD: AVG 0.295955 MAX 0.312097 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 801.364 LDB: =============== DONE WITH MIGRATION ================ 801.366 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 -472.093 10.6271 254.942 10.6271 345.171 -164.087 254.942 -164.087 -323.906 GPRESSURE: 95000 -380.226 -93.1869 147.71 185.015 312.164 -291.291 362.086 -85.8175 -355.705 PRESSAVG: 95000 2.65621 12.4491 -6.0536 12.4491 1.35008 -2.28283 -6.0536 -2.28283 -9.4348 GPRESSAVG: 95000 2.49231 9.67478 -7.09542 9.98651 2.59018 -1.51657 -7.16096 -5.11262 -8.44736 TIMING: 95000 CPU: 803.391, 0.0084408/step Wall: 803.391, 0.0084408/step, 0.0117233 hours remaining, 3737.265625 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 1903.0860 10411.5111 6826.9820 86.9013 -67941.8631 -569.3511 0.0000 0.0000 21970.3409 -27312.3929 310.4740 -49282.7338 -27134.1407 310.2278 -150.2760 -141.2558 310249.9443 -1.8095 -1.1216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 25.7512 -302.804 -409.332 -302.804 -220.399 129.131 -409.332 129.131 48.5676 GPRESSURE: 95500 96.9388 -337.309 -296.986 -134.665 -253.386 161.843 -50.5764 -0.61381 3.49563 PRESSAVG: 95500 -15.7701 21.0246 -54.2407 21.0246 1.72107 29.9365 -54.2407 29.9365 9.47352 GPRESSAVG: 95500 -15.6925 18.6775 -54.6716 21.7601 1.6889 31.3477 -53.668 29.7407 9.52341 TIMING: 95500 CPU: 807.597, 0.00841263/step Wall: 807.597, 0.00841263/step, 0.0105158 hours remaining, 3737.265625 MB of memory in use. ENERGY: 95500 1926.6917 10398.5895 6862.7546 85.4705 -67899.3475 -618.8941 0.0000 0.0000 22081.5534 -27163.1819 312.0456 -49244.7353 -26985.3062 310.5274 -48.6935 -50.9838 310858.3976 -1.5252 -1.4934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES 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 -371.043 -312.797 88.0743 -312.797 292.344 28.178 88.0743 28.178 -690.127 GPRESSURE: 96000 -303.052 -78.9643 216.874 -370.538 258.836 -173.677 -82.0766 96.8988 -665.602 PRESSAVG: 96000 -11.7838 16.7733 -86.9672 16.7733 -5.25194 56.3803 -86.9672 56.3803 4.07009 GPRESSAVG: 96000 -12.2946 21.0638 -88.1277 15.8514 -4.4716 54.1631 -86.9521 58.2711 4.51637 TIMING: 96000 CPU: 811.799, 0.00840421/step Wall: 811.799, 0.00840421/step, 0.00933801 hours remaining, 3737.265625 MB of memory in use. ENERGY: 96000 1824.6258 10407.8485 6891.0731 94.0884 -67735.9531 -791.5864 0.0000 0.0000 21932.8049 -27377.0987 309.9435 -49309.9037 -27220.9051 310.8454 -256.2750 -236.6060 310851.9178 -4.3219 -4.0833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 814.476 LDB: ============== END OF LOAD BALANCING =============== 814.476 LDB: =============== DONE WITH MIGRATION ================ 814.477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 814.813 LDB: Largest compute 106 load 0.039149 is 13.2% of average load 0.295924 LDB: Average compute 0.010203 is 3.4% of average load 0.295924 LDB: TIME 814.816 LOAD: AVG 0.295924 MAX 0.328315 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 814.818 LOAD: AVG 0.295924 MAX 0.328315 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 814.823 LOAD: AVG 0.295924 MAX 0.312111 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 814.825 LDB: =============== DONE WITH MIGRATION ================ 814.828 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 184.532 446.953 83.9758 446.953 537.979 -407.08 83.9758 -407.08 -59.2607 GPRESSURE: 96500 415.732 347.385 87.1249 342.4 460.049 -352.499 192.79 -204.245 -145.208 PRESSAVG: 96500 -11.7314 -58.2359 -62.347 -58.2359 16.6909 -18.7186 -62.347 -18.7186 -2.17165 GPRESSAVG: 96500 -12.8367 -58.8593 -62.752 -58.5179 16.5892 -19.1871 -64.3858 -17.7296 -2.73884 TIMING: 96500 CPU: 816.007, 0.00841632/step Wall: 816.007, 0.00841633/step, 0.00818254 hours remaining, 3737.265625 MB of memory in use. ENERGY: 96500 1883.6083 10367.9127 6909.0501 85.9169 -67916.5987 -555.6338 0.0000 0.0000 21921.5886 -27304.1559 309.7850 -49225.7445 -27140.9187 310.7410 221.0835 243.5245 310555.7084 0.9293 0.3379 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 -103.929 202.184 -186.328 202.184 -66.128 -39.7041 -186.328 -39.7041 -327.148 GPRESSURE: 97000 -123.499 58.666 -311.815 274.908 -29.772 -102.483 -99.89 -118.929 -238.609 PRESSAVG: 97000 -13.8635 1.6017 -2.6388 1.6017 -2.73424 13.4696 -2.6388 13.4696 16.2274 GPRESSAVG: 97000 -14.7753 3.89432 -1.89365 2.86296 -4.26586 13.7688 -2.75203 12.8553 14.4782 TIMING: 97000 CPU: 820.226, 0.00843795/step Wall: 820.226, 0.00843795/step, 0.00703163 hours remaining, 3737.265625 MB of memory in use. ENERGY: 97000 1889.5147 10464.6243 6920.2667 85.8036 -68011.9538 -689.2110 0.0000 0.0000 21980.0328 -27360.9228 310.6109 -49340.9555 -27215.8708 310.6770 -165.7347 -130.6267 309461.1413 -0.1235 -1.5210 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 -640.21 61.7842 -8.64761 61.7842 -114.697 487.879 -8.64761 487.879 101.309 GPRESSURE: 97500 -559.852 266.21 -24.4663 25.2187 -43.8351 447.344 -55.5585 421.014 51.0683 PRESSAVG: 97500 3.685 30.4411 63.9686 30.4411 -14.4285 35.6747 63.9686 35.6747 14.414 GPRESSAVG: 97500 4.80038 28.7189 63.5682 29.3375 -12.4754 35.1866 62.5122 35.5664 14.3874 TIMING: 97500 CPU: 824.438, 0.00842256/step Wall: 824.438, 0.00842256/step, 0.005849 hours remaining, 3737.265625 MB of memory in use. ENERGY: 97500 1893.1122 10425.1853 6871.1603 78.4951 -67638.8990 -656.8627 0.0000 0.0000 22152.7252 -26875.0837 313.0513 -49027.8089 -26585.6683 310.7550 -217.8661 -184.2063 311500.6171 1.2235 2.2374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 827.977 LDB: ============== END OF LOAD BALANCING =============== 827.977 LDB: =============== DONE WITH MIGRATION ================ 827.978 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 828.323 LDB: Largest compute 106 load 0.045163 is 15.2% of average load 0.296399 LDB: Average compute 0.010211 is 3.4% of average load 0.296399 LDB: TIME 828.326 LOAD: AVG 0.296399 MAX 0.331856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 828.329 LOAD: AVG 0.296399 MAX 0.331856 PROXIES: TOTAL 1101 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 828.334 LOAD: AVG 0.296399 MAX 0.312442 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 828.337 LDB: =============== DONE WITH MIGRATION ================ 828.34 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 -273.906 -80.4544 -31.6132 -80.4544 -782.387 -80.086 -31.6132 -80.086 -466.858 GPRESSURE: 98000 -482.614 -51.7756 -3.90716 -150.15 -630.977 -113.695 -124.052 23.6096 -417.178 PRESSAVG: 98000 -6.44086 -17.2273 87.5099 -17.2273 2.15883 -10.1628 87.5099 -10.1628 14.9865 GPRESSAVG: 98000 -6.62549 -16.8676 85.3348 -17.6023 4.80109 -10.5883 86.9606 -12.7067 14.0743 TIMING: 98000 CPU: 828.726, 0.00857614/step Wall: 828.726, 0.00857614/step, 0.00476452 hours remaining, 3737.265625 MB of memory in use. ENERGY: 98000 1859.5196 10237.1384 6900.4785 80.8252 -67496.2903 -881.3339 0.0000 0.0000 22027.8008 -27271.8617 311.2860 -49299.6625 -27159.9984 311.1160 -507.7174 -510.2565 311737.7422 3.5681 4.0833 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 -519.89 -58.2444 -138.103 -58.2444 164.166 -50.6132 -138.103 -50.6132 -1012.35 GPRESSURE: 98500 -540.277 -255.887 -140.436 -312.373 -5.42702 -75.1826 2.918 -64.0735 -837.833 PRESSAVG: 98500 -4.7524 -29.4279 16.8536 -29.4279 -6.02609 -1.30128 16.8536 -1.30128 -0.897894 GPRESSAVG: 98500 -6.78951 -30.7466 17.4398 -29.3087 -4.57583 -0.893776 16.8295 -2.18011 -1.73376 TIMING: 98500 CPU: 832.932, 0.00841197/step Wall: 832.932, 0.00841197/step, 0.00350499 hours remaining, 3737.265625 MB of memory in use. ENERGY: 98500 1896.7587 10275.8556 6881.8970 80.8895 -67709.5373 -742.6808 0.0000 0.0000 21852.7364 -27464.0809 308.8121 -49316.8173 -27348.6237 309.0376 -456.0234 -461.1792 311172.4821 -3.8921 -4.3664 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 378.428 -6.40397 -51.4542 -6.40397 574.729 -61.4614 -51.4542 -61.4614 79.4028 GPRESSURE: 99000 547.526 101.92 -110.693 23.1425 499.469 39.0354 -128.21 -178.28 73.9147 PRESSAVG: 99000 2.86679 -20.4196 -7.57007 -20.4196 -5.00605 -16.623 -7.57007 -16.623 4.88344 GPRESSAVG: 99000 3.23514 -20.4703 -6.93781 -20.9948 -4.19405 -17.54 -8.94882 -16.9644 3.35207 TIMING: 99000 CPU: 837.134, 0.00840456/step Wall: 837.134, 0.00840456/step, 0.0023346 hours remaining, 3737.265625 MB of memory in use. ENERGY: 99000 1820.0110 10281.2135 6837.5877 77.2145 -68065.0009 -524.4252 0.0000 0.0000 22007.5578 -27565.8416 310.9999 -49573.3994 -27419.7487 309.5682 344.1866 373.6367 309729.1016 0.9147 0.7977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 841.567 LDB: ============== END OF LOAD BALANCING =============== 841.567 LDB: =============== DONE WITH MIGRATION ================ 841.568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 841.906 LDB: Largest compute 2898 load 0.039581 is 13.3% of average load 0.297405 LDB: Average compute 0.010268 is 3.5% of average load 0.297405 LDB: TIME 841.909 LOAD: AVG 0.297405 MAX 0.327888 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3737.27 MB LDB: TIME 841.912 LOAD: AVG 0.297405 MAX 0.327888 PROXIES: TOTAL 1099 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: TIME 841.917 LOAD: AVG 0.297405 MAX 0.313592 PROXIES: TOTAL 1098 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3737.27 MB LDB: ============== END OF LOAD BALANCING =============== 841.919 LDB: =============== DONE WITH MIGRATION ================ 841.921 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 -763.151 386.793 -77.8469 386.793 684.995 -126.852 -77.8469 -126.852 -601.224 GPRESSURE: 99500 -474.217 288.799 88.8015 361.028 598.726 -168.028 112.999 -221.878 -688.326 PRESSAVG: 99500 9.51219 43.9685 -9.72725 43.9685 17.2468 -17.6588 -9.72725 -17.6588 14.6601 GPRESSAVG: 99500 10.4875 46.3798 -10.4636 45.1556 16.9689 -16.4668 -8.38645 -16.9465 15.3134 TIMING: 99500 CPU: 841.424, 0.00857935/step Wall: 841.424, 0.00857935/step, 0.00119158 hours remaining, 3737.265625 MB of memory in use. ENERGY: 99500 1836.7211 10338.4328 6929.4717 78.7568 -67808.4459 -657.6197 0.0000 0.0000 22168.7454 -27113.9377 313.2777 -49282.6831 -26849.5584 309.5021 -226.4602 -187.9391 309661.0153 13.8063 14.2566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 242.599 469.064 139.369 469.064 -270.888 404.394 139.369 404.394 -191.885 GPRESSURE: 100000 175.242 398.753 290.348 231.494 -203.121 431.657 -41.1269 220.881 -137.329 PRESSAVG: 100000 -0.0872597 -7.57491 -19.1657 -7.57491 -10.4653 -52.7806 -19.1657 -52.7806 -31.2438 GPRESSAVG: 100000 -0.182926 -6.67883 -19.6312 -7.99653 -10.7041 -52.6699 -19.0127 -50.7986 -32.1615 TIMING: 100000 CPU: 845.594, 0.00834124/step Wall: 845.594, 0.00834124/step, 0 hours remaining, 3737.265625 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 1880.7134 10409.2528 6928.0361 83.7282 -67820.0953 -587.7036 0.0000 0.0000 21984.5168 -27121.5516 310.6743 -49106.0684 -26901.2664 311.0670 -73.3914 -55.0692 310419.5179 -13.9321 -14.3495 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: 847.547546 CPUTime: 847.547546 Memory: 3737.265625 MB End of program Application 6219049 resources: utime ~108133s, stime ~415s, Rss ~45856, inblocks ~110266, outblocks ~945195