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 nid00243 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0813949 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 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 74.4706 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 -0.000162862 0.000452403 -2.57239e-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 1394463219 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 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.09794 Info: TIME FOR READING PDB FILE: 0.251281 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32301 ATOMS Info: 27060 BONDS Info: 37456 ANGLES Info: 44986 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25694 RIGID BONDS Info: 71209 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188787 amu Info: TOTAL CHARGE = 6.7763e-06 e Info: MASS DENSITY = 1.01181 g/cm^3 Info: ATOM DENSITY = 0.104251 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.67219 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000429869 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.1917 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000478029 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000213146 s, 3322.03 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0169633 0.00748406 -0.0401052 Info: LARGEST PATCH (36) HAS 422 ATOMS Info: Startup phase 4 took 0.0235758 s, 3327.05 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 0.00704312 s, 3327.05 MB of memory in use Info: Startup phase 6 took 0.00585389 s, 3327.05 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0115962 s, 3327.05 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 0.00974679 s, 3327.05 MB of memory in use Info: Startup phase 9 took 0.000243187 s, 3327.05 MB of memory in use Info: Startup phase 10 took 7.29561e-05 s, 3327.05 MB of memory in use Info: Finished startup at 1.92315 s, 3327.05 MB of memory in use Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. PRESSURE: 0 -532.762 -49.9908 -106.76 -49.9908 -416.172 152.985 -106.76 152.985 -126.871 GPRESSURE: 0 -638.08 -87.2769 -195.115 191.451 -331.005 140.031 73.3762 65.0772 -25.288 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1914.8361 10286.4949 6856.0509 77.1759 -67420.2098 -833.4943 0.0000 0.0000 21807.6650 -27311.4814 308.2227 -49119.1463 -27137.8191 308.2227 -358.6020 -331.4576 309838.0075 -358.6020 -331.4576 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 2.04247 LDB: ============== END OF LOAD BALANCING =============== 2.04278 LDB: =============== DONE WITH MIGRATION ================ 2.04372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.44466 LDB: Largest compute 322 load 0.092183 is 39.1% of average load 0.235835 LDB: Average compute 0.009734 is 4.1% of average load 0.235835 LDB: Partitioning computes with target load 0.023583 LDB: Partitioning compute 159 with load 0.057876 by 3 LDB: Partitioning compute 1818 with load 0.077227 by 4 LDB: Partitioning compute 1832 with load 0.029449 by 2 LDB: Partitioning compute 139 with load 0.050300 by 3 LDB: Partitioning compute 1378 with load 0.071912 by 4 LDB: Partitioning compute 1392 with load 0.028548 by 2 LDB: Partitioning compute 102 with load 0.056033 by 3 LDB: Partitioning compute 564 with load 0.084590 by 4 LDB: Partitioning compute 568 with load 0.024348 by 2 LDB: Partitioning compute 578 with load 0.031592 by 2 LDB: Partitioning compute 91 with load 0.054782 by 3 LDB: Partitioning compute 322 with load 0.092183 by 4 LDB: Partitioning compute 326 with load 0.024574 by 2 LDB: Partitioning compute 336 with load 0.032873 by 2 LDB: Partitioning compute 103 with load 0.052379 by 3 LDB: Partitioning compute 586 with load 0.076168 by 4 LDB: Partitioning compute 600 with load 0.029135 by 2 LDB: Partitioning compute 165 with load 0.054344 by 3 LDB: Partitioning compute 1950 with load 0.072942 by 4 LDB: Partitioning compute 1964 with load 0.028351 by 2 LDB: Partitioning compute 112 with load 0.051701 by 3 LDB: Partitioning compute 784 with load 0.068623 by 3 LDB: Partitioning compute 113 with load 0.045111 by 2 LDB: Partitioning compute 806 with load 0.070890 by 4 LDB: Partitioning compute 820 with load 0.026052 by 2 LDB: Partitioning compute 110 with load 0.047174 by 3 LDB: Partitioning compute 740 with load 0.067913 by 3 LDB: Partitioning compute 754 with load 0.024164 by 2 LDB: Partitioning compute 96 with load 0.054861 by 3 LDB: Partitioning compute 432 with load 0.083982 by 4 LDB: Partitioning compute 436 with load 0.023681 by 2 LDB: Partitioning compute 446 with load 0.031669 by 2 LDB: Partitioning compute 152 with load 0.056973 by 3 LDB: Partitioning compute 1664 with load 0.086331 by 4 LDB: Partitioning compute 1668 with load 0.025106 by 2 LDB: Partitioning compute 1678 with load 0.027687 by 2 LDB: Partitioning compute 131 with load 0.054596 by 3 LDB: Partitioning compute 1202 with load 0.078032 by 4 LDB: Partitioning compute 1206 with load 0.023612 by 2 LDB: Partitioning compute 1216 with load 0.030199 by 2 LDB: Partitioning compute 117 with load 0.049311 by 3 LDB: Partitioning compute 894 with load 0.066598 by 3 LDB: Partitioning compute 908 with load 0.025326 by 2 LDB: Partitioning compute 167 with load 0.049793 by 3 LDB: Partitioning compute 1994 with load 0.069256 by 3 LDB: Partitioning compute 2008 with load 0.026659 by 2 LDB: Partitioning compute 136 with load 0.049610 by 3 LDB: Partitioning compute 1312 with load 0.074040 by 4 LDB: Partitioning compute 1316 with load 0.024025 by 2 LDB: Partitioning compute 1326 with load 0.025972 by 2 LDB: Partitioning compute 90 with load 0.048538 by 3 LDB: Partitioning compute 300 with load 0.070293 by 3 LDB: Partitioning compute 314 with load 0.027847 by 2 LDB: Partitioning compute 157 with load 0.047216 by 3 LDB: Partitioning compute 1774 with load 0.072998 by 4 LDB: Partitioning compute 1788 with load 0.026304 by 2 LDB: Partitioning compute 104 with load 0.054888 by 3 LDB: Partitioning compute 608 with load 0.082348 by 4 LDB: Partitioning compute 622 with load 0.032010 by 2 LDB: Partitioning compute 101 with load 0.050694 by 3 LDB: Partitioning compute 542 with load 0.080430 by 4 LDB: Partitioning compute 556 with load 0.028427 by 2 LDB: Partitioning compute 107 with load 0.052258 by 3 LDB: Partitioning compute 674 with load 0.079042 by 4 LDB: Partitioning compute 688 with load 0.027610 by 2 LDB: Partitioning compute 122 with load 0.049764 by 3 LDB: Partitioning compute 1004 with load 0.078718 by 4 LDB: Partitioning compute 1008 with load 0.024470 by 2 LDB: Partitioning compute 1018 with load 0.027103 by 2 LDB: Partitioning compute 138 with load 0.055584 by 3 LDB: Partitioning compute 1356 with load 0.084193 by 4 LDB: Partitioning compute 1360 with load 0.026399 by 2 LDB: Partitioning compute 1370 with load 0.032082 by 2 LDB: Partitioning compute 143 with load 0.051211 by 3 LDB: Partitioning compute 1466 with load 0.071239 by 4 LDB: Partitioning compute 1480 with load 0.031307 by 2 LDB: Partitioning compute 146 with load 0.045668 by 2 LDB: Partitioning compute 1532 with load 0.073510 by 4 LDB: Partitioning compute 1546 with load 0.024732 by 2 LDB: Partitioning compute 164 with load 0.054798 by 3 LDB: Partitioning compute 1928 with load 0.078820 by 4 LDB: Partitioning compute 1942 with load 0.024775 by 2 LDB: Partitioning compute 125 with load 0.050062 by 3 LDB: Partitioning compute 1070 with load 0.073434 by 4 LDB: Partitioning compute 88 with load 0.048625 by 3 LDB: Partitioning compute 256 with load 0.078934 by 4 LDB: Partitioning compute 260 with load 0.024318 by 2 LDB: Partitioning compute 270 with load 0.032407 by 2 LDB: Partitioning compute 97 with load 0.051724 by 3 LDB: Partitioning compute 454 with load 0.075709 by 4 LDB: Partitioning compute 468 with load 0.028619 by 2 LDB: Partitioning compute 109 with load 0.058262 by 3 LDB: Partitioning compute 718 with load 0.075496 by 4 LDB: Partitioning compute 732 with load 0.031653 by 2 LDB: Partitioning compute 87 with load 0.053984 by 3 LDB: Partitioning compute 234 with load 0.068892 by 3 LDB: Partitioning compute 248 with load 0.029843 by 2 LDB: Partitioning compute 130 with load 0.054865 by 3 LDB: Partitioning compute 1180 with load 0.077979 by 4 LDB: Partitioning compute 1194 with load 0.028812 by 2 LDB: Partitioning compute 160 with load 0.049226 by 3 LDB: Partitioning compute 1840 with load 0.084532 by 4 LDB: Partitioning compute 1854 with load 0.028592 by 2 LDB: Partitioning compute 151 with load 0.045937 by 2 LDB: Partitioning compute 1642 with load 0.070837 by 4 LDB: Partitioning compute 118 with load 0.047938 by 3 LDB: Partitioning compute 916 with load 0.072111 by 4 LDB: Partitioning compute 95 with load 0.054152 by 3 LDB: Partitioning compute 410 with load 0.080648 by 4 LDB: Partitioning compute 414 with load 0.024641 by 2 LDB: Partitioning compute 424 with load 0.033335 by 2 LDB: Partitioning compute 132 with load 0.056762 by 3 LDB: Partitioning compute 1224 with load 0.084574 by 4 LDB: Partitioning compute 1238 with load 0.035206 by 2 LDB: Partitioning compute 116 with load 0.046530 by 2 LDB: Partitioning compute 872 with load 0.074049 by 4 LDB: Partitioning compute 886 with load 0.029456 by 2 LDB: Partitioning compute 166 with load 0.045533 by 2 LDB: Partitioning compute 1972 with load 0.070934 by 4 LDB: Partitioning compute 1986 with load 0.023660 by 2 LDB: Partitioning compute 137 with load 0.057966 by 3 LDB: Partitioning compute 1334 with load 0.077065 by 4 LDB: Partitioning compute 1348 with load 0.030370 by 2 LDB: Partitioning compute 111 with load 0.045729 by 2 LDB: Partitioning compute 762 with load 0.071255 by 4 LDB: Partitioning compute 776 with load 0.026940 by 2 LDB: Partitioning compute 158 with load 0.061486 by 3 LDB: Partitioning compute 1796 with load 0.090848 by 4 LDB: Partitioning compute 1800 with load 0.026419 by 2 LDB: Partitioning compute 1810 with load 0.026229 by 2 LDB: Partitioning compute 153 with load 0.058041 by 3 LDB: Partitioning compute 1686 with load 0.077534 by 4 LDB: Partitioning compute 1700 with load 0.029942 by 2 LDB: Partitioning compute 123 with load 0.048443 by 3 LDB: Partitioning compute 1026 with load 0.070440 by 3 LDB: Partitioning compute 1040 with load 0.023622 by 2 LDB: Partitioning compute 145 with load 0.056164 by 3 LDB: Partitioning compute 1510 with load 0.084509 by 4 LDB: Partitioning compute 1514 with load 0.025010 by 2 LDB: Partitioning compute 1524 with load 0.032888 by 2 LDB: Partitioning compute 144 with load 0.051847 by 3 LDB: Partitioning compute 1488 with load 0.083934 by 4 LDB: Partitioning compute 1492 with load 0.026368 by 2 LDB: Partitioning compute 1502 with load 0.029764 by 2 LDB: Partitioning compute 124 with load 0.052194 by 3 LDB: Partitioning compute 1048 with load 0.081409 by 4 LDB: Partitioning compute 1052 with load 0.025169 by 2 LDB: Partitioning compute 1062 with load 0.028100 by 2 LDB: Partitioning compute 89 with load 0.047484 by 3 LDB: Partitioning compute 278 with load 0.067073 by 3 LDB: Partitioning compute 292 with load 0.027233 by 2 LDB: Partitioning compute 148 with load 0.049836 by 3 LDB: Partitioning compute 1576 with load 0.076167 by 4 LDB: Partitioning compute 1580 with load 0.024763 by 2 LDB: Partitioning compute 1590 with load 0.026410 by 2 LDB: Partitioning compute 128 with load 0.048602 by 3 LDB: Partitioning compute 1136 with load 0.071808 by 4 LDB: Partitioning compute 1150 with load 0.029404 by 2 LDB: Partitioning compute 134 with load 0.054833 by 3 LDB: Partitioning compute 1268 with load 0.072377 by 4 LDB: Partitioning compute 1282 with load 0.027573 by 2 LDB: Partitioning compute 150 with load 0.047616 by 3 LDB: Partitioning compute 1620 with load 0.067575 by 3 LDB: Partitioning compute 1634 with load 0.026992 by 2 LDB: Partitioning compute 114 with load 0.042993 by 2 LDB: Partitioning compute 828 with load 0.066223 by 3 LDB: Partitioning compute 842 with load 0.024651 by 2 LDB: Partitioning compute 84 with load 0.055240 by 3 LDB: Partitioning compute 168 with load 0.084727 by 4 LDB: Partitioning compute 172 with load 0.026222 by 2 LDB: Partitioning compute 182 with load 0.033948 by 2 LDB: Partitioning compute 149 with load 0.058686 by 3 LDB: Partitioning compute 1598 with load 0.081175 by 4 LDB: Partitioning compute 1612 with load 0.023877 by 2 LDB: Partitioning compute 154 with load 0.058556 by 3 LDB: Partitioning compute 1708 with load 0.080352 by 4 LDB: Partitioning compute 1712 with load 0.024588 by 2 LDB: Partitioning compute 1722 with load 0.028628 by 2 LDB: Partitioning compute 105 with load 0.054693 by 3 LDB: Partitioning compute 630 with load 0.081422 by 4 LDB: Partitioning compute 634 with load 0.025541 by 2 LDB: Partitioning compute 644 with load 0.030743 by 2 LDB: Partitioning compute 163 with load 0.054256 by 3 LDB: Partitioning compute 1906 with load 0.073493 by 4 LDB: Partitioning compute 1920 with load 0.023682 by 2 LDB: Partitioning compute 94 with load 0.048099 by 3 LDB: Partitioning compute 388 with load 0.071820 by 4 LDB: Partitioning compute 402 with load 0.029116 by 2 LDB: Partitioning compute 141 with load 0.053878 by 3 LDB: Partitioning compute 1422 with load 0.085933 by 4 LDB: Partitioning compute 1426 with load 0.025691 by 2 LDB: Partitioning compute 1436 with load 0.031837 by 2 LDB: Partitioning compute 162 with load 0.048517 by 3 LDB: Partitioning compute 1884 with load 0.073082 by 4 LDB: Partitioning compute 1898 with load 0.024876 by 2 LDB: Partitioning compute 115 with load 0.047174 by 3 LDB: Partitioning compute 850 with load 0.063202 by 3 LDB: Partitioning compute 156 with load 0.046075 by 2 LDB: Partitioning compute 1752 with load 0.068329 by 3 LDB: Partitioning compute 108 with load 0.052773 by 3 LDB: Partitioning compute 696 with load 0.088786 by 4 LDB: Partitioning compute 710 with load 0.026926 by 2 LDB: Partitioning compute 129 with load 0.051613 by 3 LDB: Partitioning compute 1158 with load 0.087392 by 4 LDB: Partitioning compute 1172 with load 0.031009 by 2 LDB: Partitioning compute 120 with load 0.063550 by 3 LDB: Partitioning compute 960 with load 0.087137 by 4 LDB: Partitioning compute 964 with load 0.024576 by 2 LDB: Partitioning compute 974 with load 0.032886 by 2 LDB: Partitioning compute 93 with load 0.053633 by 3 LDB: Partitioning compute 366 with load 0.082059 by 4 LDB: Partitioning compute 370 with load 0.026206 by 2 LDB: Partitioning compute 380 with load 0.030113 by 2 LDB: Partitioning compute 135 with load 0.046159 by 2 LDB: Partitioning compute 1290 with load 0.069599 by 3 LDB: Partitioning compute 1304 with load 0.025805 by 2 LDB: Partitioning compute 86 with load 0.054545 by 3 LDB: Partitioning compute 212 with load 0.084946 by 4 LDB: Partitioning compute 216 with load 0.024508 by 2 LDB: Partitioning compute 226 with load 0.035484 by 2 LDB: Partitioning compute 121 with load 0.046617 by 2 LDB: Partitioning compute 982 with load 0.073543 by 4 LDB: Partitioning compute 996 with load 0.024254 by 2 LDB: Partitioning compute 100 with load 0.055239 by 3 LDB: Partitioning compute 520 with load 0.083409 by 4 LDB: Partitioning compute 534 with load 0.032380 by 2 LDB: Partitioning compute 142 with load 0.051289 by 3 LDB: Partitioning compute 1444 with load 0.072782 by 4 LDB: Partitioning compute 1458 with load 0.032282 by 2 LDB: Partitioning compute 126 with load 0.052670 by 3 LDB: Partitioning compute 1092 with load 0.070310 by 3 LDB: Partitioning compute 1096 with load 0.024689 by 2 LDB: Partitioning compute 1106 with load 0.026244 by 2 LDB: Partitioning compute 92 with load 0.059839 by 3 LDB: Partitioning compute 344 with load 0.088621 by 4 LDB: Partitioning compute 348 with load 0.025832 by 2 LDB: Partitioning compute 358 with load 0.029596 by 2 LDB: Partitioning compute 99 with load 0.051370 by 3 LDB: Partitioning compute 498 with load 0.073886 by 4 LDB: Partitioning compute 512 with load 0.032272 by 2 LDB: Partitioning compute 147 with load 0.052872 by 3 LDB: Partitioning compute 1554 with load 0.080497 by 4 LDB: Partitioning compute 1558 with load 0.025358 by 2 LDB: Partitioning compute 1568 with load 0.030391 by 2 LDB: Partitioning compute 155 with load 0.047819 by 3 LDB: Partitioning compute 1730 with load 0.066189 by 3 LDB: Partitioning compute 1744 with load 0.027189 by 2 LDB: Partitioning compute 98 with load 0.046196 by 2 LDB: Partitioning compute 476 with load 0.069912 by 3 LDB: Partitioning compute 490 with load 0.029348 by 2 LDB: Partitioning compute 119 with load 0.054035 by 3 LDB: Partitioning compute 938 with load 0.082092 by 4 LDB: Partitioning compute 952 with load 0.027955 by 2 LDB: Partitioning compute 140 with load 0.058389 by 3 LDB: Partitioning compute 1400 with load 0.078244 by 4 LDB: Partitioning compute 1414 with load 0.030767 by 2 LDB: Partitioning compute 133 with load 0.054094 by 3 LDB: Partitioning compute 1246 with load 0.084439 by 4 LDB: Partitioning compute 1250 with load 0.023702 by 2 LDB: Partitioning compute 1260 with load 0.034713 by 2 LDB: Partitioning compute 127 with load 0.047065 by 2 LDB: Partitioning compute 1114 with load 0.067212 by 3 LDB: Partitioning compute 1128 with load 0.029148 by 2 LDB: Partitioning compute 85 with load 0.051314 by 3 LDB: Partitioning compute 190 with load 0.084709 by 4 LDB: Partitioning compute 194 with load 0.026806 by 2 LDB: Partitioning compute 204 with load 0.025649 by 2 LDB: Partitioning compute 106 with load 0.050835 by 3 LDB: Partitioning compute 652 with load 0.073999 by 4 LDB: Partitioning compute 666 with load 0.024322 by 2 LDB: Partitioning compute 161 with load 0.051730 by 3 LDB: Partitioning compute 1862 with load 0.078642 by 4 LDB: Partitioning compute 1866 with load 0.026218 by 2 LDB: Partitioning compute 1876 with load 0.023908 by 2 LDB: Increased migratable compute count from 2352 to 2849 LDB: Largest unpartitionable compute is 0.014522 LDB: ============== END OF LOAD BALANCING =============== 2.44936 LDB: =============== DONE WITH MIGRATION ================ 2.4549 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0125506 s/step 0.0726305 days/ns 3327.05 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.55724 LDB: ============== END OF LOAD BALANCING =============== 2.55739 LDB: =============== DONE WITH MIGRATION ================ 2.55905 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.9576 LDB: Largest compute 1766 load 0.025005 is 10.7% of average load 0.234684 LDB: Average compute 0.007989 is 3.4% of average load 0.234684 LDB: TIME 2.96058 LOAD: AVG 0.234684 MAX 0.397577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.05 MB LDB: TIME 2.96987 LOAD: AVG 0.234684 MAX 0.281549 PROXIES: TOTAL 1017 MAXPE 16 MAXPATCH 15 TorusLB MEM: 3327.05 MB LDB: ============== END OF LOAD BALANCING =============== 2.97725 LDB: =============== DONE WITH MIGRATION ================ 2.98131 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0124197 s/step 0.0718734 days/ns 3351.05 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.36141 LDB: Largest compute 1994 load 0.035439 is 11.9% of average load 0.298311 LDB: Average compute 0.010356 is 3.5% of average load 0.298311 LDB: TIME 3.36441 LOAD: AVG 0.298311 MAX 0.370755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3357.05 MB LDB: TIME 3.36564 LOAD: AVG 0.298311 MAX 0.370755 PROXIES: TOTAL 1017 MAXPE 16 MAXPATCH 15 RefineTorusLB MEM: 3357.05 MB LDB: TIME 3.40627 LOAD: AVG 0.298311 MAX 0.314617 PROXIES: TOTAL 1151 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3357.05 MB LDB: ============== END OF LOAD BALANCING =============== 3.41049 LDB: =============== DONE WITH MIGRATION ================ 3.41327 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00952495 s/step 0.0551212 days/ns 3357.05 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.78638 LDB: Largest compute 2936 load 0.037075 is 12.1% of average load 0.305784 LDB: Average compute 0.010437 is 3.4% of average load 0.305784 LDB: TIME 3.78876 LOAD: AVG 0.305784 MAX 0.359256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3363.05 MB LDB: TIME 3.79075 LOAD: AVG 0.305784 MAX 0.359256 PROXIES: TOTAL 1151 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3363.05 MB LDB: TIME 3.80369 LOAD: AVG 0.305784 MAX 0.322488 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3363.05 MB LDB: ============== END OF LOAD BALANCING =============== 3.80647 LDB: =============== DONE WITH MIGRATION ================ 3.80887 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00922255 s/step 0.0533712 days/ns 3363.05 MB memory Info: Benchmark time: 128 CPUs 0.00877818 s/step 0.0507996 days/ns 3363.05 MB memory Info: Benchmark time: 128 CPUs 0.00868905 s/step 0.0502839 days/ns 3363.05 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.004 seconds, 3537.832 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3537.832 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -155.277 -349.641 -59.5455 -349.641 -479.139 491.353 -59.5455 491.353 -506.554 GPRESSURE: 500 -229.335 -328.281 -77.2742 -315.212 -357.573 420.661 74.6245 368.417 -466.436 PRESSAVG: 500 13.1859 -48.2968 35.0795 -48.2968 -9.20203 18.9139 35.0795 18.9139 3.70663 GPRESSAVG: 500 14.3269 -47.0812 35.9331 -48.975 -11.2299 18.7608 33.8547 18.9567 3.04039 TIMING: 500 CPU: 4.8555, 0.00961679/step Wall: 4.85549, 0.00961679/step, 0.265797 hours remaining, 3537.832031 MB of memory in use. ENERGY: 500 1881.1392 10303.5121 6887.3762 79.1770 -67609.0833 -695.0179 0.0000 0.0000 21853.4222 -27299.4746 308.8694 -49152.8968 -27225.0953 310.5004 -380.3235 -351.1145 311278.8928 2.5635 2.0458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.003 seconds, 3598.234 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.003 seconds, 3598.234 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -142.346 -250.522 230.983 -250.522 345.645 -202.887 230.983 -202.887 542.322 GPRESSURE: 1000 -90.3927 30.8636 196.486 -240.413 419.952 -42.451 215.562 -210.733 567.973 PRESSAVG: 1000 -6.75807 -79.3036 19.2186 -79.3036 10.1414 67.6163 19.2186 67.6163 -10.1789 GPRESSAVG: 1000 -4.69095 -77.505 18.6937 -77.0097 8.61581 68.3216 17.684 66.1695 -10.3755 TIMING: 1000 CPU: 9.15438, 0.00859776/step Wall: 9.15438, 0.00859776/step, 0.236439 hours remaining, 3598.234375 MB of memory in use. ENERGY: 1000 1902.8218 10410.6164 6806.2064 80.0495 -67798.7080 -660.8225 0.0000 0.0000 22144.0333 -27115.8031 312.9769 -49259.8364 -26800.1129 308.9582 248.5402 299.1775 309393.8341 -2.2652 -2.1502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.011 seconds, 3616.234 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.071 seconds, 3616.234 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 161.374 -440.227 3.33275 -440.227 -180.49 -167.618 3.33275 -167.618 -14.2431 GPRESSURE: 1500 22.3289 -418.562 176.132 -294.913 -13.936 -62.6605 -70.54 -72.8456 23.1449 PRESSAVG: 1500 5.69671 -42.2885 -8.85413 -42.2885 -11.1122 17.5315 -8.85413 17.5315 -12.5599 GPRESSAVG: 1500 4.53344 -41.0181 -7.72641 -45.6698 -12.0686 17.3527 -11.3771 19.9186 -12.7761 TIMING: 1500 CPU: 13.6091, 0.00890946/step Wall: 13.6091, 0.00890946/step, 0.243773 hours remaining, 3616.234375 MB of memory in use. ENERGY: 1500 1806.7953 10242.9507 6868.8676 85.4543 -67806.2118 -626.8608 0.0000 0.0000 22030.4058 -27398.5990 311.3709 -49429.0047 -27213.6022 310.7160 -11.1199 10.5126 309455.5023 -5.9918 -6.7704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 17.473 LDB: ============== END OF LOAD BALANCING =============== 17.4731 LDB: =============== DONE WITH MIGRATION ================ 17.4749 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.8301 LDB: Largest compute 784 load 0.038774 is 13.0% of average load 0.298037 LDB: Average compute 0.010199 is 3.4% of average load 0.298037 LDB: TIME 17.8324 LOAD: AVG 0.298037 MAX 0.342192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3616.23 MB LDB: TIME 17.8337 LOAD: AVG 0.298037 MAX 0.342192 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3616.23 MB LDB: TIME 17.8386 LOAD: AVG 0.298037 MAX 0.3143 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3616.23 MB LDB: ============== END OF LOAD BALANCING =============== 17.8404 LDB: =============== DONE WITH MIGRATION ================ 17.8434 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, 3622.234 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, 3622.234 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 296.691 187.263 -143.415 187.263 -384.087 -1.70671 -143.415 -1.70671 356.68 GPRESSURE: 2000 309.858 71.592 -63.8443 232.141 -290.508 139.989 -286.732 -98.4395 368.609 PRESSAVG: 2000 -6.1341 18.2149 -8.58709 18.2149 7.17648 -7.65656 -8.58709 -7.65656 4.42233 GPRESSAVG: 2000 -4.91598 19.0065 -7.37905 19.5632 7.21037 -9.20336 -7.53229 -8.42491 5.67467 TIMING: 2000 CPU: 18.0076, 0.00879704/step Wall: 18.0076, 0.00879704/step, 0.239475 hours remaining, 3622.234375 MB of memory in use. ENERGY: 2000 1877.3940 10347.3677 6829.9168 80.9821 -67735.5099 -580.2177 0.0000 0.0000 21917.1415 -27262.9255 309.7700 -49180.0670 -27025.2839 309.7501 89.7614 129.3196 309625.1838 1.8216 2.6564 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, 3640.234 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.002 seconds, 3640.234 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 604.935 0.0644504 48.9818 0.0644505 865.243 -146.719 48.9818 -146.719 -385.406 GPRESSURE: 2500 509.139 116.986 257.732 13.4749 890.594 -202.099 -24.8958 -91.02 -240.707 PRESSAVG: 2500 -7.73443 56.7708 -46.7676 56.7708 -3.41795 63.7172 -46.7676 63.7172 3.43975 GPRESSAVG: 2500 -4.86655 56.3358 -48.4727 58.0514 -3.04467 64.3228 -44.9093 63.1169 3.403 TIMING: 2500 CPU: 22.2801, 0.0085449/step Wall: 22.2801, 0.0085449/step, 0.231424 hours remaining, 3640.234375 MB of memory in use. ENERGY: 2500 1884.2937 10228.5584 6834.5834 85.4922 -67687.8053 -596.7907 0.0000 0.0000 21915.7199 -27335.9483 309.7499 -49251.6682 -27228.0688 309.3579 361.5905 386.3420 310297.2784 -2.5709 -1.5027 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, 3646.234 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 110.832 148.16 211.928 148.16 422.542 221.102 211.928 221.102 751.41 GPRESSURE: 3000 107.368 51.4127 81.7204 -20.3297 436.726 270.541 337.536 58.5563 820.67 PRESSAVG: 3000 3.39029 -12.5963 -63.6316 -12.5963 5.88357 9.24765 -63.6316 9.24765 -3.83571 GPRESSAVG: 3000 2.57574 -13.7957 -64.4883 -12.0474 5.70084 10.1565 -64.1524 10.3734 -4.23602 TIMING: 3000 CPU: 26.5957, 0.00863126/step Wall: 26.5957, 0.00863126/step, 0.232564 hours remaining, 3646.234375 MB of memory in use. ENERGY: 3000 1845.0516 10212.9359 6855.8355 85.0859 -67831.7044 -598.1899 0.0000 0.0000 21938.7519 -27492.2336 310.0755 -49430.9855 -27378.4342 309.6149 428.2610 454.9216 308400.8365 1.8127 1.3469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 31.2509 LDB: ============== END OF LOAD BALANCING =============== 31.2512 LDB: =============== DONE WITH MIGRATION ================ 31.2521 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.5979 LDB: Largest compute 784 load 0.037142 is 12.4% of average load 0.299204 LDB: Average compute 0.010199 is 3.4% of average load 0.299204 LDB: TIME 31.6002 LOAD: AVG 0.299204 MAX 0.329693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3646.23 MB LDB: TIME 31.6026 LOAD: AVG 0.299204 MAX 0.329693 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3646.23 MB LDB: TIME 31.6087 LOAD: AVG 0.299204 MAX 0.315593 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3646.23 MB LDB: ============== END OF LOAD BALANCING =============== 31.6112 LDB: =============== DONE WITH MIGRATION ================ 31.6131 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 0.012 seconds, 3646.234 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 -565.56 83.2457 -236.854 83.2457 -564.07 50.1466 -236.854 50.1466 -441.322 GPRESSURE: 3500 -400.483 47.9458 -143.058 141.249 -594.691 -11.7397 -198.844 62.7273 -443.727 PRESSAVG: 3500 3.36138 16.0508 -7.42579 16.0508 14.1213 13.2185 -7.42579 13.2185 -2.29685 GPRESSAVG: 3500 5.13363 18.1517 -6.98072 15.4736 14.1274 10.3215 -7.13449 16.2532 -3.92712 TIMING: 3500 CPU: 30.9147, 0.00863805/step Wall: 30.9147, 0.00863805/step, 0.231548 hours remaining, 3646.234375 MB of memory in use. ENERGY: 3500 1883.3113 10331.1942 6826.9191 78.7849 -67420.8788 -856.1114 0.0000 0.0000 21923.3049 -27233.4758 309.8571 -49156.7807 -26974.9423 309.4413 -523.6506 -479.6339 310958.1857 5.0620 5.1113 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 0.022 seconds, 3652.234 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 -54.6328 214.867 -152.448 214.867 -640.205 235.557 -152.448 235.557 -118.883 GPRESSURE: 4000 14.5887 194.214 -147.136 154.32 -646.379 197.145 -190.61 -11.8385 -96.1503 PRESSAVG: 4000 7.71741 2.97922 -2.59704 2.97922 11.8305 56.855 -2.59704 56.855 -17.7885 GPRESSAVG: 4000 8.09936 3.39361 -2.09838 1.14758 11.1935 57.9393 -2.79754 56.7253 -15.586 TIMING: 4000 CPU: 35.1908, 0.00855217/step Wall: 35.1908, 0.00855217/step, 0.228058 hours remaining, 3652.234375 MB of memory in use. ENERGY: 4000 1847.4304 10168.0405 6856.6626 81.5579 -67708.6417 -752.8990 0.0000 0.0000 21915.1101 -27592.7392 309.7413 -49507.8492 -27358.0501 308.4596 -271.2404 -242.6467 310284.8830 0.5865 1.2356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3658.234 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 152.821 -153.033 -370.875 -153.033 -613.477 64.0088 -370.875 64.0088 280.807 GPRESSURE: 4500 -36.7627 -76.8305 -477.367 -181.429 -265.92 72.6816 -210.431 -11.4206 211.328 PRESSAVG: 4500 -2.90881 -23.6761 -27.6947 -23.6761 -3.20537 26.5034 -27.6947 26.5034 3.85158 GPRESSAVG: 4500 -4.14151 -23.7915 -29.6698 -23.4379 -2.34691 27.1064 -28.7732 26.2679 3.79031 TIMING: 4500 CPU: 39.4641, 0.00854646/step Wall: 39.464, 0.00854646/step, 0.226719 hours remaining, 3658.234375 MB of memory in use. ENERGY: 4500 1821.6684 10168.4092 6884.4082 80.9291 -67530.6358 -871.5899 0.0000 0.0000 21998.7662 -27448.0446 310.9237 -49446.8108 -27237.4799 308.8634 -59.9496 -30.4514 310023.4018 -0.7542 -0.8994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.9388 LDB: ============== END OF LOAD BALANCING =============== 44.939 LDB: =============== DONE WITH MIGRATION ================ 44.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.2821 LDB: Largest compute 1026 load 0.037007 is 12.4% of average load 0.298179 LDB: Average compute 0.010158 is 3.4% of average load 0.298179 LDB: TIME 45.2851 LOAD: AVG 0.298179 MAX 0.326311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3658.23 MB LDB: TIME 45.2874 LOAD: AVG 0.298179 MAX 0.326311 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3658.23 MB LDB: TIME 45.2912 LOAD: AVG 0.298179 MAX 0.31441 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3658.23 MB LDB: ============== END OF LOAD BALANCING =============== 45.2929 LDB: =============== DONE WITH MIGRATION ================ 45.2954 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.004 seconds, 3664.234 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 356.58 266.839 71.5163 266.839 -39.4256 -122.779 71.5163 -122.779 195.993 GPRESSURE: 5000 343.2 175.898 30.1476 159.073 75.5076 -54.9957 6.41896 -117.422 195.192 PRESSAVG: 5000 -10.1908 -17.1073 35.5529 -17.1073 -7.56636 31.3744 35.5529 31.3744 -7.11084 GPRESSAVG: 5000 -8.11964 -18.0815 35.3663 -17.8351 -6.54524 29.9646 35.582 33.8241 -6.65216 TIMING: 5000 CPU: 43.7437, 0.00855927/step Wall: 43.7437, 0.00855927/step, 0.22587 hours remaining, 3664.234375 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 1856.9006 10422.2211 6857.7472 74.1087 -68105.3473 -451.5349 0.0000 0.0000 22051.6244 -27294.2802 311.6708 -49345.9045 -27035.8398 309.0749 171.0491 204.6332 309507.1978 -8.2893 -7.1057 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 271.755 -177.202 40.823 -177.202 -403.971 81.2838 40.823 81.2838 321.341 GPRESSURE: 5500 435.266 -180.145 200.082 -129.768 -351.191 124.916 -19.2739 -27.8985 171.763 PRESSAVG: 5500 -23.9477 15.3287 20.9122 15.3287 -1.03183 9.04946 20.9122 9.04946 11.243 GPRESSAVG: 5500 -22.6515 16.8424 21.2984 15.523 -0.78017 10.6795 21.84 9.81873 12.3058 TIMING: 5500 CPU: 48.0435, 0.00859962/step Wall: 48.0435, 0.00859961/step, 0.22574 hours remaining, 3664.234375 MB of memory in use. ENERGY: 5500 1871.8542 10305.5722 6872.2373 81.0006 -67799.7669 -687.5696 0.0000 0.0000 21903.6276 -27453.0445 309.5790 -49356.6721 -27344.3785 310.3486 63.0416 85.2792 310372.5231 -4.5788 -3.7086 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 587.856 212.773 224.299 212.773 -309.056 126.687 224.299 126.687 544.614 GPRESSURE: 6000 599.576 206.385 140.959 136.739 -303.579 84.1614 139.756 -78.5625 570.783 PRESSAVG: 6000 -6.60585 -43.7518 -1.3626 -43.7518 5.22608 -23.8402 -1.3626 -23.8402 2.9778 GPRESSAVG: 6000 -6.04592 -45.5322 -0.190143 -41.4571 4.36429 -23.6699 -2.04504 -22.6927 4.55954 TIMING: 6000 CPU: 52.3263, 0.00856561/step Wall: 52.3263, 0.00856561/step, 0.223658 hours remaining, 3664.234375 MB of memory in use. ENERGY: 6000 1823.3794 10394.8227 6826.2353 81.5223 -67650.2618 -772.1089 0.0000 0.0000 21927.2024 -27369.2086 309.9122 -49296.4109 -27208.7382 310.0377 274.4714 288.9268 310290.5848 0.5327 0.9593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 172.061 18.1724 -0.200401 18.1724 859.604 300.508 -0.200401 300.508 1029.53 GPRESSURE: 6500 481.034 5.51788 39.5682 110.421 653.596 311.647 234.058 270.693 1086.27 PRESSAVG: 6500 -5.94502 8.48681 -18.4363 8.48681 3.33388 42.0629 -18.4363 42.0629 18.701 GPRESSAVG: 6500 -6.55252 8.57824 -17.1114 8.39784 4.03031 41.3823 -20.1611 42.4923 16.5683 TIMING: 6500 CPU: 56.578, 0.00850336/step Wall: 56.578, 0.00850336/step, 0.220851 hours remaining, 3688.234375 MB of memory in use. ENERGY: 6500 1856.1655 10267.8123 6850.9791 84.6848 -67871.1922 -428.9703 0.0000 0.0000 22224.6776 -27015.8432 314.1167 -49240.5207 -26736.7852 309.9515 687.0654 740.2994 309608.1262 5.3633 4.6820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 58.6515 LDB: ============== END OF LOAD BALANCING =============== 58.6517 LDB: =============== DONE WITH MIGRATION ================ 58.6527 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.9939 LDB: Largest compute 127 load 0.038161 is 12.8% of average load 0.298102 LDB: Average compute 0.010204 is 3.4% of average load 0.298102 LDB: TIME 58.9963 LOAD: AVG 0.298102 MAX 0.33217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.23 MB LDB: TIME 58.9988 LOAD: AVG 0.298102 MAX 0.33217 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3688.23 MB LDB: TIME 59.0028 LOAD: AVG 0.298102 MAX 0.314362 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3688.23 MB LDB: ============== END OF LOAD BALANCING =============== 59.005 LDB: =============== DONE WITH MIGRATION ================ 59.0074 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 128.68 382.591 -213.487 382.591 286.385 212.313 -213.487 212.313 -372.022 GPRESSURE: 7000 159.243 373.89 -207.54 482.942 203.232 -8.89419 -210.285 292.95 -229.875 PRESSAVG: 7000 9.36154 3.54487 -34.6798 3.54487 3.94428 26.1032 -34.6798 26.1032 11.4194 GPRESSAVG: 7000 10.0816 2.5382 -32.7972 3.92221 4.11218 27.9742 -35.2421 23.521 11.1003 TIMING: 7000 CPU: 60.8551, 0.00855429/step Wall: 60.8551, 0.00855429/step, 0.220986 hours remaining, 3688.234375 MB of memory in use. ENERGY: 7000 1911.8783 10239.4484 6900.9365 82.7280 -67764.7245 -706.2105 0.0000 0.0000 22099.4011 -27236.5427 312.3460 -49335.9438 -27039.4763 311.8829 14.3478 44.2001 310536.8007 8.2418 8.4314 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 -51.4813 130.687 434.976 130.687 -275.38 -187.834 434.976 -187.834 -121.215 GPRESSURE: 7500 -126.976 -76.242 235.404 11.6478 -267.809 -58.9234 278.584 -157.744 -103.479 PRESSAVG: 7500 -12.5638 -42.1649 -2.03534 -42.1649 1.83683 45.9643 -2.03534 45.9643 6.12263 GPRESSAVG: 7500 -11.6612 -41.7075 -0.652126 -41.7169 1.21348 46.168 0.13305 47.0375 6.29908 TIMING: 7500 CPU: 65.1435, 0.00857682/step Wall: 65.1435, 0.00857682/step, 0.220377 hours remaining, 3688.234375 MB of memory in use. ENERGY: 7500 1831.8325 10462.7459 6813.2899 82.2932 -67707.5469 -638.6471 0.0000 0.0000 21965.4252 -27190.6073 310.4525 -49156.0326 -26965.7645 309.3403 -149.3589 -166.0879 312220.4198 -1.5348 -1.3829 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 603.16 331.259 -14.6091 331.259 -161.293 -335.294 -14.6091 -335.294 1019.26 GPRESSURE: 8000 549.479 127.074 44.6209 271.306 -59.8713 -249.577 -25.6014 -422.085 989.802 PRESSAVG: 8000 -17.1768 -40.2468 -4.83063 -40.2468 10.8989 -13.0581 -4.83063 -13.0581 14.0462 GPRESSAVG: 8000 -18.0712 -38.9946 -4.43714 -37.315 12.4365 -13.6135 -7.74134 -10.8893 13.7633 TIMING: 8000 CPU: 69.4252, 0.0085634/step Wall: 69.4252, 0.0085634/step, 0.218843 hours remaining, 3688.234375 MB of memory in use. ENERGY: 8000 1807.0202 10369.4835 6881.1403 84.5148 -67760.3215 -558.8206 0.0000 0.0000 21929.3207 -27247.6626 309.9422 -49176.9833 -27126.1398 311.3030 487.0438 493.1367 310797.4507 2.5894 2.7095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 72.3632 LDB: ============== END OF LOAD BALANCING =============== 72.3633 LDB: =============== DONE WITH MIGRATION ================ 72.3643 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.7043 LDB: Largest compute 121 load 0.039829 is 13.4% of average load 0.297335 LDB: Average compute 0.010176 is 3.4% of average load 0.297335 LDB: TIME 72.7075 LOAD: AVG 0.297335 MAX 0.321564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.23 MB LDB: TIME 72.7089 LOAD: AVG 0.297335 MAX 0.321564 PROXIES: TOTAL 1126 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3688.23 MB LDB: TIME 72.7137 LOAD: AVG 0.297335 MAX 0.313498 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3688.23 MB LDB: ============== END OF LOAD BALANCING =============== 72.7162 LDB: =============== DONE WITH MIGRATION ================ 72.7193 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 -653.839 -118.496 -340.853 -118.496 22.5356 555.975 -340.853 555.975 -448.011 GPRESSURE: 8500 -656.235 -100.937 -405.758 -136.014 -4.61819 586.588 -425.628 346.657 -370.994 PRESSAVG: 8500 10.4375 8.1479 41.8745 8.1479 -9.26933 6.946 41.8745 6.946 -13.0434 GPRESSAVG: 8500 8.75794 9.1438 43.8829 9.59857 -9.31429 7.67927 40.4287 5.94992 -13.3452 TIMING: 8500 CPU: 73.7119, 0.00857329/step Wall: 73.7119, 0.00857329/step, 0.217905 hours remaining, 3694.234375 MB of memory in use. ENERGY: 8500 1897.1496 10337.5799 6892.5516 89.1025 -68014.2060 -528.7489 0.0000 0.0000 22002.1420 -27324.4294 310.9714 -49326.5714 -27205.3221 310.3483 -359.7713 -343.9489 311156.0342 -3.9584 -4.6339 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 -517.023 -24.4567 218.908 -24.4567 -468.491 -223.083 218.908 -223.083 104.259 GPRESSURE: 9000 -506.14 -60.2689 203.552 69.9633 -377.889 -319.761 171.413 -115.051 56.8863 PRESSAVG: 9000 10.7099 35.5525 -17.1529 35.5525 1.54787 -3.22064 -17.1529 -3.22064 -6.48156 GPRESSAVG: 9000 9.37317 35.3934 -17.6176 35.5648 4.01846 -3.18932 -16.4032 -0.770501 -7.29435 TIMING: 9000 CPU: 77.9953, 0.00856681/step Wall: 77.9953, 0.00856681/step, 0.21655 hours remaining, 3694.234375 MB of memory in use. ENERGY: 9000 1880.2305 10258.1949 6878.7884 84.7646 -68092.0705 -461.7523 0.0000 0.0000 22059.0656 -27392.7789 311.7759 -49451.8445 -27245.4852 310.7561 -293.7517 -275.7140 310581.0441 1.9254 2.0324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 480.317 -112.752 -54.2342 -112.752 26.6752 -214.54 -54.2342 -214.54 517.626 GPRESSURE: 9500 398.584 -199.938 20.1866 -140.804 210.535 -218.569 84.5599 -183.324 461.785 PRESSAVG: 9500 4.07556 39.8374 0.758232 39.8374 21.6085 37.5213 0.758232 37.5213 5.48153 GPRESSAVG: 9500 3.10056 39.6172 0.179189 39.4556 19.8742 36.1613 0.942034 38.9509 4.52384 TIMING: 9500 CPU: 82.2619, 0.00853322/step Wall: 82.2619, 0.00853322/step, 0.214516 hours remaining, 3700.234375 MB of memory in use. ENERGY: 9500 1879.3165 10363.1874 6892.4664 76.7001 -68066.4013 -590.3228 0.0000 0.0000 21881.2367 -27563.8170 309.2626 -49445.0537 -27334.0459 309.6375 341.5392 356.9680 309685.7077 10.3885 9.1662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 86.0536 LDB: ============== END OF LOAD BALANCING =============== 86.0545 LDB: =============== DONE WITH MIGRATION ================ 86.0554 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.3989 LDB: Largest compute 2936 load 0.038587 is 12.9% of average load 0.298662 LDB: Average compute 0.010211 is 3.4% of average load 0.298662 LDB: TIME 86.4013 LOAD: AVG 0.298662 MAX 0.325378 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.23 MB LDB: TIME 86.4035 LOAD: AVG 0.298662 MAX 0.325378 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3700.23 MB LDB: TIME 86.4077 LOAD: AVG 0.298662 MAX 0.315043 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3700.23 MB LDB: ============== END OF LOAD BALANCING =============== 86.4096 LDB: =============== DONE WITH MIGRATION ================ 86.4123 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 -596.523 168.86 274.085 168.86 -68.54 254.113 274.085 254.113 160.926 GPRESSURE: 10000 -417.534 234.47 356.396 120.235 -91.0138 235.441 395.075 143.216 61.9287 PRESSAVG: 10000 -6.95684 22.6845 54.253 22.6845 8.85804 15.6335 54.253 15.6335 -15.7407 GPRESSAVG: 10000 -5.58246 22.043 53.9041 20.0656 8.96784 13.1652 54.8494 16.091 -16.9972 TIMING: 10000 CPU: 86.5786, 0.00863342/step Wall: 86.5786, 0.00863342/step, 0.215836 hours remaining, 3700.234375 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 1849.4821 10417.4693 6870.3026 88.9096 -68047.5180 -539.3879 0.0000 0.0000 21711.1009 -27649.6413 306.8579 -49360.7423 -27586.0019 310.8136 -168.0455 -148.8729 310514.8909 -4.6132 -4.5373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -57.4991 475.727 -545.966 475.727 -144.856 -40.9696 -545.966 -40.9696 280.556 GPRESSURE: 10500 -63.5956 320.11 -528.873 354.839 -26.5113 -11.5396 -401.585 72.6495 328.931 PRESSAVG: 10500 15.2116 -15.6927 40.4082 -15.6927 4.60758 11.6108 40.4082 11.6108 -12.6231 GPRESSAVG: 10500 12.7903 -15.4716 42.1349 -16.233 4.11124 12.2999 40.1748 10.4455 -12.7872 TIMING: 10500 CPU: 90.8345, 0.00851175/step Wall: 90.8345, 0.00851175/step, 0.211612 hours remaining, 3700.234375 MB of memory in use. ENERGY: 10500 1869.2742 10496.3153 6877.2388 85.4516 -67886.9915 -693.9029 0.0000 0.0000 21864.0702 -27388.5443 309.0199 -49252.6145 -27176.2212 309.9076 26.0668 79.6079 310028.6398 2.3987 1.3714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 -415.715 262.181 288.654 262.181 236.609 149.4 288.654 149.4 227.945 GPRESSURE: 11000 -326.102 355.624 263.771 217 184.473 146.91 365.566 42.8766 259.057 PRESSAVG: 11000 -5.34852 15.8034 68.0726 15.8034 4.4643 0.744999 68.0726 0.744999 -9.48019 GPRESSAVG: 11000 -4.93401 14.3238 67.0985 16.0601 4.68882 0.614973 66.9681 1.18247 -9.82918 TIMING: 11000 CPU: 95.1341, 0.0085992/step Wall: 95.1341, 0.0085992/step, 0.212591 hours remaining, 3700.234375 MB of memory in use. ENERGY: 11000 1826.3599 10381.1351 6859.3527 86.9161 -67879.8140 -678.1969 0.0000 0.0000 21779.6681 -27624.5792 307.8270 -49404.2472 -27451.6224 309.7228 16.2797 39.1427 310270.6400 -3.4548 -3.3581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 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 LDB: ============= START OF LOAD BALANCING ============== 99.7966 LDB: ============== END OF LOAD BALANCING =============== 99.7968 LDB: =============== DONE WITH MIGRATION ================ 99.7986 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100.144 LDB: Largest compute 3035 load 0.038503 is 12.8% of average load 0.299808 LDB: Average compute 0.010232 is 3.4% of average load 0.299808 LDB: TIME 100.147 LOAD: AVG 0.299808 MAX 0.328071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.23 MB LDB: TIME 100.148 LOAD: AVG 0.299808 MAX 0.328071 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3700.23 MB LDB: TIME 100.153 LOAD: AVG 0.299808 MAX 0.316214 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3700.23 MB LDB: ============== END OF LOAD BALANCING =============== 100.155 LDB: =============== DONE WITH MIGRATION ================ 100.157 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 -112.531 95.0815 26.8184 95.0815 -177.031 -205.597 26.8184 -205.597 291.337 GPRESSURE: 11500 -108.593 46.6784 209.169 201.95 -27.3145 102.972 -4.15371 128.73 142.306 PRESSAVG: 11500 -0.355216 -10.0659 81.8497 -10.0659 4.81217 82.8311 81.8497 82.8311 -6.7249 GPRESSAVG: 11500 1.83276 -10.5014 83.4889 -8.59885 5.01625 84.8727 82.5883 83.312 -7.6933 TIMING: 11500 CPU: 99.4712, 0.00867424/step Wall: 99.4712, 0.00867424/step, 0.213242 hours remaining, 3700.234375 MB of memory in use. ENERGY: 11500 1881.6589 10266.8029 6908.5883 81.7040 -67971.3617 -646.0006 0.0000 0.0000 21909.3439 -27569.2643 309.6598 -49478.6082 -27370.2389 308.8008 0.5920 2.1328 309570.6706 -0.7560 -0.2814 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 285.726 -239.349 -39.5669 -239.349 176.562 54.0682 -39.5669 54.0682 478.781 GPRESSURE: 12000 320.911 -254.524 -143.046 -299.395 166.156 6.73495 -59.8618 279.947 476.597 PRESSAVG: 12000 -6.14133 -8.00511 60.281 -8.00511 10.6025 12.2387 60.281 12.2387 -0.0946643 GPRESSAVG: 12000 -7.18944 -6.9025 58.6281 -5.13113 10.5157 12.779 62.7486 11.6835 -0.686606 TIMING: 12000 CPU: 103.78, 0.00861726/step Wall: 103.78, 0.00861726/step, 0.210644 hours remaining, 3700.234375 MB of memory in use. ENERGY: 12000 1853.0873 10197.3945 6874.0884 79.9682 -67935.9860 -535.1772 0.0000 0.0000 21956.1823 -27510.4424 310.3218 -49466.6247 -27292.5891 308.8842 313.6899 321.2211 310453.3384 1.4555 0.8799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 172.151 -211.904 -80.1574 -211.904 -20.6194 -397.535 -80.1574 -397.535 -318.259 GPRESSURE: 12500 163.892 -378.725 -151.397 -45.7739 19.1893 -404.428 -57.5496 -332.196 -278.067 PRESSAVG: 12500 -8.92014 -8.9425 79.3499 -8.9425 -0.560216 27.108 79.3499 27.108 8.25876 GPRESSAVG: 12500 -9.6452 -8.70242 77.5064 -9.82504 -0.343117 27.057 81.8822 26.3141 7.81714 TIMING: 12500 CPU: 108.069, 0.00857932/step Wall: 108.069, 0.00857932/step, 0.208525 hours remaining, 3700.234375 MB of memory in use. ENERGY: 12500 1882.2688 10359.1014 6825.9294 101.0837 -67966.1641 -655.2924 0.0000 0.0000 21857.7562 -27595.3170 308.9307 -49453.0732 -27486.1234 309.3453 -55.5759 -31.6621 308527.7625 -0.4072 -0.7237 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 ============== 113.593 LDB: ============== END OF LOAD BALANCING =============== 113.593 LDB: =============== DONE WITH MIGRATION ================ 113.595 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 113.938 LDB: Largest compute 300 load 0.037771 is 12.6% of average load 0.298751 LDB: Average compute 0.010192 is 3.4% of average load 0.298751 LDB: TIME 113.941 LOAD: AVG 0.298751 MAX 0.327059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.23 MB LDB: TIME 113.943 LOAD: AVG 0.298751 MAX 0.327059 PROXIES: TOTAL 1119 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3700.23 MB LDB: TIME 113.948 LOAD: AVG 0.298751 MAX 0.314483 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3700.23 MB LDB: ============== END OF LOAD BALANCING =============== 113.95 LDB: =============== DONE WITH MIGRATION ================ 113.952 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 -465.788 -125.427 245.862 -125.427 -507.503 -169.322 245.862 -169.322 -435.593 GPRESSURE: 13000 -508.23 94.184 335.285 -153.986 -383.921 -80.0308 103.875 -167.957 -353.28 PRESSAVG: 13000 1.68213 25.4814 10.3468 25.4814 2.83119 -3.61975 10.3468 -3.61975 -12.0257 GPRESSAVG: 13000 3.38594 22.8582 10.2714 25.8915 2.57325 -4.6197 11.7868 -1.86948 -10.6962 TIMING: 13000 CPU: 112.408, 0.00867794/step Wall: 112.408, 0.00867794/step, 0.209717 hours remaining, 3700.234375 MB of memory in use. ENERGY: 13000 1860.4012 10494.7597 6863.8368 86.5983 -67876.7716 -709.2654 0.0000 0.0000 21812.9541 -27467.4869 308.2975 -49280.4410 -27341.2253 309.2616 -469.6281 -415.1433 310821.4358 -2.5041 -1.5790 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 -529.379 93.0185 204.452 93.0185 546.465 295.251 204.452 295.251 373.133 GPRESSURE: 13500 -523.033 114.835 107.435 43.0625 558.002 338.54 335.264 64.2957 404.114 PRESSAVG: 13500 -16.2529 74.2832 31.6261 74.2832 -6.76617 -29.1845 31.6261 -29.1845 -4.76879 GPRESSAVG: 13500 -17.2226 75.3637 32.5883 71.7016 -7.25618 -28.4427 31.8003 -28.7329 -2.66991 TIMING: 13500 CPU: 116.724, 0.00863049/step Wall: 116.724, 0.00863049/step, 0.207372 hours remaining, 3700.234375 MB of memory in use. ENERGY: 13500 1841.6539 10343.3571 6900.6771 79.1170 -67872.2327 -631.9374 0.0000 0.0000 21883.5757 -27455.7894 309.2956 -49339.3651 -27220.9778 308.7276 130.0732 146.3611 309173.4348 -9.2626 -9.0496 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 130.559 112.791 -380.661 112.791 1144.96 -244.993 -380.661 -244.993 281.672 GPRESSURE: 14000 167.626 -15.7414 -427.85 88.8175 1265.07 -80.6283 -289.115 -59.6306 214.08 PRESSAVG: 14000 11.4989 29.2604 13.0649 29.2604 14.0921 21.0419 13.0649 21.0419 10.0947 GPRESSAVG: 14000 11.6817 30.1778 11.8618 29.2176 15.5823 21.5487 15.1513 17.4205 10.4105 TIMING: 14000 CPU: 121.048, 0.00864895/step Wall: 121.048, 0.00864895/step, 0.206614 hours remaining, 3706.234375 MB of memory in use. ENERGY: 14000 1831.7702 10227.4520 6884.6676 72.9267 -67944.2009 -505.6494 0.0000 0.0000 22020.0433 -27412.9905 311.2244 -49433.0338 -27136.4860 309.3185 519.0639 548.9260 310839.2291 11.8953 12.5582 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 15.9959 -158.282 153.035 -158.282 424.937 137.57 153.035 137.57 293.913 GPRESSURE: 14500 92.1499 -94.7493 359.796 -111.839 380.061 217.602 396.735 122.173 384.994 PRESSAVG: 14500 -3.49447 -74.8291 42.464 -74.8291 -6.26898 -5.44825 42.464 -5.44825 -11.3123 GPRESSAVG: 14500 -3.74828 -72.8367 43.2591 -74.9013 -7.68807 -4.162 41.3711 -5.56628 -10.7584 TIMING: 14500 CPU: 125.335, 0.00857453/step Wall: 125.335, 0.00857453/step, 0.203645 hours remaining, 3706.234375 MB of memory in use. ENERGY: 14500 1868.9352 10204.6122 6868.0079 90.8681 -67860.2648 -517.3558 0.0000 0.0000 22051.7897 -27293.4074 311.6731 -49345.1971 -27021.0727 309.5601 244.9487 285.7348 309958.4382 -7.0252 -7.3982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 127.413 LDB: ============== END OF LOAD BALANCING =============== 127.413 LDB: =============== DONE WITH MIGRATION ================ 127.415 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.761 LDB: Largest compute 2936 load 0.037299 is 12.5% of average load 0.298580 LDB: Average compute 0.010209 is 3.4% of average load 0.298580 LDB: TIME 127.765 LOAD: AVG 0.29858 MAX 0.334147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.23 MB LDB: TIME 127.767 LOAD: AVG 0.29858 MAX 0.334147 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.23 MB LDB: TIME 127.771 LOAD: AVG 0.29858 MAX 0.314727 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.23 MB LDB: ============== END OF LOAD BALANCING =============== 127.773 LDB: =============== DONE WITH MIGRATION ================ 127.776 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 571.307 -288.452 -285.088 -288.452 481.385 -77.9456 -285.088 -77.9456 710.02 GPRESSURE: 15000 645.76 -374.451 -209.606 -117.038 380.312 -167.184 -274.685 -8.55533 721.772 PRESSAVG: 15000 2.23189 -54.1516 22.8608 -54.1516 0.0256961 40.9043 22.8608 40.9043 1.27812 GPRESSAVG: 15000 0.14861 -54.5328 25.0466 -55.2601 -0.306515 42.027 20.7017 41.5656 3.42555 TIMING: 15000 CPU: 129.62, 0.00856842/step Wall: 129.62, 0.00856842/step, 0.20231 hours remaining, 3706.234375 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 1785.9807 10332.0444 6795.7005 84.5764 -67979.2794 -446.2720 0.0000 0.0000 21978.2076 -27449.0417 310.6331 -49427.2493 -27278.3429 309.9515 587.5707 582.6146 310244.9489 1.1786 1.0892 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 0.491998 -194.678 -379.996 -194.678 -438.313 -219.725 -379.996 -219.725 -138.237 GPRESSURE: 15500 -13.6624 -94.4299 -307.793 -111.385 -324.026 -199.897 -33.2034 -165.179 -93.8875 PRESSAVG: 15500 14.2296 -1.12851 12.7438 -1.12851 -6.85488 11.6118 12.7438 11.6118 -4.89547 GPRESSAVG: 15500 14.5153 -0.880811 10.6111 -0.805498 -7.9406 13.0114 13.2341 9.13116 -4.22743 TIMING: 15500 CPU: 133.906, 0.0085717/step Wall: 133.906, 0.0085717/step, 0.201197 hours remaining, 3706.234375 MB of memory in use. ENERGY: 15500 1862.2541 10428.5815 6862.1840 93.3062 -67944.3742 -532.1122 0.0000 0.0000 21853.6577 -27376.5029 308.8728 -49230.1606 -27218.5913 309.3497 -192.0193 -143.8587 310851.9399 0.8264 0.7824 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 -550.099 -143.996 -157.917 -143.996 -233.089 -127.213 -157.917 -127.213 -462.456 GPRESSURE: 16000 -514.934 -41.6651 -248.768 -243.344 -192.136 -65.5817 -114.124 -47.7692 -438.662 PRESSAVG: 16000 -9.31416 54.4324 14.8752 54.4324 13.7292 -9.78994 14.8752 -9.78994 -12.7961 GPRESSAVG: 16000 -10.089 53.1981 16.8713 54.1099 13.0926 -11.5105 12.4698 -8.30321 -13.6579 TIMING: 16000 CPU: 138.199, 0.008586/step Wall: 138.199, 0.008586/step, 0.20034 hours remaining, 3706.363281 MB of memory in use. ENERGY: 16000 1855.4296 10403.1231 6883.8553 86.2684 -67955.4402 -647.1118 0.0000 0.0000 22063.0998 -27310.7759 311.8330 -49373.8756 -27031.1794 308.8100 -415.2144 -381.9107 311176.5320 -2.7937 -3.5514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 141.132 LDB: ============== END OF LOAD BALANCING =============== 141.132 LDB: =============== DONE WITH MIGRATION ================ 141.133 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.476 LDB: Largest compute 2936 load 0.039169 is 13.1% of average load 0.300137 LDB: Average compute 0.010221 is 3.4% of average load 0.300137 LDB: TIME 141.479 LOAD: AVG 0.300137 MAX 0.337512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.36 MB LDB: TIME 141.481 LOAD: AVG 0.300137 MAX 0.337512 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.36 MB LDB: TIME 141.484 LOAD: AVG 0.300137 MAX 0.316551 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3706.36 MB LDB: ============== END OF LOAD BALANCING =============== 141.487 LDB: =============== DONE WITH MIGRATION ================ 141.488 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 -513.318 117.047 216.852 117.047 152.917 102.743 216.852 102.743 -192.739 GPRESSURE: 16500 -441.9 197.446 128.062 -117.462 -40.6698 -90.4413 281.665 51.6535 -105.052 PRESSAVG: 16500 -10.4064 -26.5056 1.46784 -26.5056 8.22544 43.9344 1.46784 43.9344 9.85968 GPRESSAVG: 16500 -8.38939 -27.6137 -0.381613 -27.2959 7.44413 44.117 5.15503 44.2077 10.0001 TIMING: 16500 CPU: 142.508, 0.00861843/step Wall: 142.508, 0.00861842/step, 0.1999 hours remaining, 3706.363281 MB of memory in use. ENERGY: 16500 1930.2347 10252.9743 6911.4837 81.8811 -67754.5904 -569.9059 0.0000 0.0000 21944.3797 -27203.5427 310.1550 -49147.9224 -27066.7524 310.0270 -184.3802 -195.8737 311020.1480 2.5596 3.0183 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 -358.765 114.893 -150.031 114.893 -541.968 -83.4716 -150.031 -83.4716 -457.736 GPRESSURE: 17000 -327.186 -1.21895 -193.077 142.192 -456.485 -127.333 113.35 -19.128 -437.957 PRESSAVG: 17000 -1.59617 -20.3077 -28.4079 -20.3077 4.95957 42.1467 -28.4079 42.1467 0.654677 GPRESSAVG: 17000 -1.95738 -20.4812 -30.8793 -20.2925 4.63252 43.5882 -28.1698 41.3785 1.98588 TIMING: 17000 CPU: 146.796, 0.00857682/step Wall: 146.796, 0.00857682/step, 0.197743 hours remaining, 3706.363281 MB of memory in use. ENERGY: 17000 1906.9379 10330.9021 6861.7326 81.2000 -67861.0806 -582.8353 0.0000 0.0000 22041.6595 -27221.4838 311.5299 -49263.1434 -27042.4640 310.0323 -452.8230 -407.2095 311148.5253 1.3394 1.5537 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 -659.567 516.61 -9.67617 516.61 546.158 -229.019 -9.67617 -229.019 -8.39565 GPRESSURE: 17500 -588.358 326.728 -226.621 505.103 497.588 -309.335 -179.243 -150.706 -1.94166 PRESSAVG: 17500 -3.15868 -7.49399 29.1446 -7.49399 7.21117 13.8876 29.1446 13.8876 4.65645 GPRESSAVG: 17500 -1.29411 -6.88147 30.4827 -8.59019 6.45656 11.9591 28.0946 14.8552 6.69012 TIMING: 17500 CPU: 151.089, 0.00858621/step Wall: 151.089, 0.00858621/step, 0.196767 hours remaining, 3712.363281 MB of memory in use. ENERGY: 17500 1943.5829 10411.8473 6944.6479 99.5563 -67735.0279 -680.0428 0.0000 0.0000 21918.5675 -27096.8689 309.7902 -49015.4364 -26906.7928 310.5925 -40.6018 -30.9039 310541.2438 2.9030 3.9509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 154.876 LDB: ============== END OF LOAD BALANCING =============== 154.877 LDB: =============== DONE WITH MIGRATION ================ 154.878 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 155.221 LDB: Largest compute 3350 load 0.038877 is 13.1% of average load 0.297844 LDB: Average compute 0.010221 is 3.4% of average load 0.297844 LDB: TIME 155.224 LOAD: AVG 0.297844 MAX 0.328744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.36 MB LDB: TIME 155.226 LOAD: AVG 0.297844 MAX 0.328744 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3712.36 MB LDB: TIME 155.231 LOAD: AVG 0.297844 MAX 0.313979 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3712.36 MB LDB: ============== END OF LOAD BALANCING =============== 155.233 LDB: =============== DONE WITH MIGRATION ================ 155.236 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 38.1316 -253.17 53.7515 -253.17 452.169 -166.911 53.7515 -166.911 719.894 GPRESSURE: 18000 27.9588 4.39527 136.922 -190.586 359.684 -95.0947 141.364 -403.525 825.691 PRESSAVG: 18000 2.45182 -72.4867 -8.62639 -72.4867 1.45996 3.29991 -8.62639 3.29991 -14.2449 GPRESSAVG: 18000 3.1014 -72.4401 -6.08685 -72.9432 1.46024 3.78252 -10.5942 1.76694 -14.7383 TIMING: 18000 CPU: 155.399, 0.00861861/step Wall: 155.399, 0.00861861/step, 0.196313 hours remaining, 3712.363281 MB of memory in use. ENERGY: 18000 1865.4660 10446.0787 6858.6296 90.0118 -67845.0403 -623.6504 0.0000 0.0000 21829.3433 -27379.1613 308.5291 -49208.5046 -27313.6867 311.6581 403.3985 404.4446 309549.0303 -3.4444 -3.3922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -90.3058 33.7079 179.839 33.7079 -162.79 -141.82 179.839 -141.82 -600.733 GPRESSURE: 18500 28.8067 102.015 13.3606 108.931 -379.436 -130.779 -47.7937 -246.293 -489.801 PRESSAVG: 18500 5.51316 2.37996 29.7881 2.37996 9.16465 43.8974 29.7881 43.8974 -14.3385 GPRESSAVG: 18500 4.68562 2.09457 29.674 3.40196 9.49085 43.1403 31.2116 42.6855 -13.1283 TIMING: 18500 CPU: 159.7, 0.0086029/step Wall: 159.7, 0.0086029/step, 0.19476 hours remaining, 3712.363281 MB of memory in use. ENERGY: 18500 1921.4613 10326.8495 6907.7945 87.0671 -67656.5416 -707.4175 0.0000 0.0000 21809.2151 -27311.5715 308.2446 -49120.7866 -27236.2683 310.1242 -284.6098 -280.1436 311756.9312 0.1131 0.3494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 110.569 -175.179 422.134 -175.179 -17.1362 385.867 422.134 385.867 -104.589 GPRESSURE: 19000 70.9049 -187.023 600.434 -333.251 110.832 380.205 250.874 436.503 -100.848 PRESSAVG: 19000 -2.56835 -42.5157 39.4972 -42.5157 -9.6489 47.8037 39.4972 47.8037 -0.704029 GPRESSAVG: 19000 -5.40499 -44.7839 41.5175 -42.6659 -7.96821 48.6806 37.9914 46.3162 -0.97727 TIMING: 19000 CPU: 163.984, 0.0085689/step Wall: 163.984, 0.0085689/step, 0.1928 hours remaining, 3712.363281 MB of memory in use. ENERGY: 19000 1921.2142 10311.1085 6920.8330 95.3680 -67556.6207 -795.6786 0.0000 0.0000 21854.1077 -27249.6680 308.8791 -49103.7756 -27197.2799 311.7098 -3.7186 26.9631 311115.2651 -4.3071 -4.7835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 168.616 LDB: ============== END OF LOAD BALANCING =============== 168.616 LDB: =============== DONE WITH MIGRATION ================ 168.617 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 168.957 LDB: Largest compute 930 load 0.040203 is 13.5% of average load 0.297696 LDB: Average compute 0.010187 is 3.4% of average load 0.297696 LDB: TIME 168.96 LOAD: AVG 0.297696 MAX 0.330633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.36 MB LDB: TIME 168.963 LOAD: AVG 0.297696 MAX 0.330633 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3712.36 MB LDB: TIME 168.967 LOAD: AVG 0.297696 MAX 0.314041 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3712.36 MB LDB: ============== END OF LOAD BALANCING =============== 168.97 LDB: =============== DONE WITH MIGRATION ================ 168.972 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 156.993 -44.3731 -92.0143 -44.3731 482.196 -308.998 -92.0143 -308.998 -331.629 GPRESSURE: 19500 131.677 -277.331 -74.4436 51.633 637.046 -404.389 -122.481 -176.673 -304.419 PRESSAVG: 19500 -5.47159 -39.6993 -1.42195 -39.6993 1.75159 -6.01002 -1.42195 -6.01002 10.673 GPRESSAVG: 19500 -5.5706 -41.1359 0.682881 -38.4522 1.46268 -6.56668 -2.2065 -7.29405 10.7954 TIMING: 19500 CPU: 168.261, 0.00855368/step Wall: 168.261, 0.00855368/step, 0.19127 hours remaining, 3718.363281 MB of memory in use. ENERGY: 19500 1848.1521 10413.3030 6879.3666 84.3104 -67858.4267 -550.9615 0.0000 0.0000 22066.8985 -27117.3576 311.8867 -49184.2561 -26963.7852 310.1277 102.5201 154.7682 310188.4463 2.3177 2.2292 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 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 -90.2498 -172.267 -133.922 -172.267 -258.155 -58.2993 -133.922 -58.2993 -735.87 GPRESSURE: 20000 -33.7537 -81.2591 73.287 -167.003 -227.834 -134.518 -82.7039 72.1862 -789.085 PRESSAVG: 20000 12.383 -14.3472 -6.10049 -14.3472 -2.49382 12.5417 -6.10049 12.5417 -12.1584 GPRESSAVG: 20000 11.4016 -16.2866 -6.84028 -13.7761 -3.00869 11.4575 -7.22969 13.0523 -11.9114 TIMING: 20000 CPU: 172.575, 0.00862659/step Wall: 172.575, 0.00862659/step, 0.191702 hours remaining, 3724.363281 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 1931.2437 10444.5926 6829.5535 90.5053 -67679.4134 -836.1527 0.0000 0.0000 22056.0899 -27163.5811 311.7339 -49219.6710 -26975.2528 310.5190 -361.4247 -350.2243 311353.0574 -0.7564 -1.1728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -545.586 86.5251 -123.679 86.5251 -410.44 -141.203 -123.679 -141.203 287.14 GPRESSURE: 20500 -360.738 97.824 -293.392 3.32463 -345.731 -192.336 -83.0017 -82.6394 112.856 PRESSAVG: 20500 -10.6118 -51.5653 11.8695 -51.5653 -1.65632 84.2164 11.8695 84.2164 19.3862 GPRESSAVG: 20500 -8.81829 -49.2259 11.8767 -53.3766 -0.236659 85.1078 10.7389 83.7883 18.4685 TIMING: 20500 CPU: 176.912, 0.00867559/step Wall: 176.912, 0.00867559/step, 0.191586 hours remaining, 3724.363281 MB of memory in use. ENERGY: 20500 1837.8396 10302.0495 6887.3298 80.9120 -67810.9600 -633.0135 0.0000 0.0000 21941.7804 -27394.0622 310.1183 -49335.8426 -27258.8957 310.9360 -222.9620 -197.8712 311093.3447 2.3727 3.1379 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 ============== 182.482 LDB: ============== END OF LOAD BALANCING =============== 182.482 LDB: =============== DONE WITH MIGRATION ================ 182.483 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 182.828 LDB: Largest compute 3035 load 0.039863 is 13.4% of average load 0.298276 LDB: Average compute 0.010240 is 3.4% of average load 0.298276 LDB: TIME 182.831 LOAD: AVG 0.298276 MAX 0.329573 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.36 MB LDB: TIME 182.833 LOAD: AVG 0.298276 MAX 0.329573 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3724.36 MB LDB: TIME 182.837 LOAD: AVG 0.298276 MAX 0.314589 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3724.36 MB LDB: ============== END OF LOAD BALANCING =============== 182.84 LDB: =============== DONE WITH MIGRATION ================ 182.842 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 -606.07 -216.942 -405.195 -216.942 -153.045 -13.7829 -405.195 -13.7829 -119.462 GPRESSURE: 21000 -499.355 -353.698 -291.459 -43.7129 -201.996 -317.986 -331.298 68.5545 -141.827 PRESSAVG: 21000 -1.21 24.0525 -32.1124 24.0525 -0.108313 -4.99824 -32.1124 -4.99824 10.5097 GPRESSAVG: 21000 -1.78793 23.0992 -30.9408 25.995 -0.777271 -6.63692 -32.4557 -3.09601 9.40219 TIMING: 21000 CPU: 181.296, 0.00876795/step Wall: 181.296, 0.00876795/step, 0.192408 hours remaining, 3724.363281 MB of memory in use. ENERGY: 21000 1898.5901 10252.6284 6827.3193 79.8572 -67846.8508 -552.1491 0.0000 0.0000 21976.1450 -27364.4599 310.6040 -49340.6049 -27190.2889 309.1056 -292.8589 -281.0591 310415.1713 3.0638 2.2790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 552.815 146.025 -72.2116 146.025 555.885 63.4164 -72.2116 63.4164 -45.4621 GPRESSURE: 21500 571.774 194.054 -64.6251 169.561 524.076 102.041 18.2846 149.399 40.3789 PRESSAVG: 21500 5.68738 -14.1 10.8129 -14.1 -2.50414 18.7195 10.8129 18.7195 -1.01589 GPRESSAVG: 21500 6.62886 -15.1852 8.11716 -14.1695 -3.32768 18.2573 10.5761 20.0104 0.534056 TIMING: 21500 CPU: 185.581, 0.00856953/step Wall: 185.581, 0.00856953/step, 0.186863 hours remaining, 3724.363281 MB of memory in use. ENERGY: 21500 1845.2972 10229.4137 6880.6107 88.0298 -68133.8303 -354.6112 0.0000 0.0000 21809.8027 -27635.2875 308.2529 -49445.0902 -27555.3118 309.7829 354.4126 378.7430 310308.4735 0.7225 1.2784 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 -357.553 187.956 -227.264 187.956 -766.08 -30.4139 -227.264 -30.4139 -712.523 GPRESSURE: 22000 -292.244 278.857 -139.755 190.19 -783.852 -119.727 -173.213 -197.519 -679.847 PRESSAVG: 22000 -8.95393 -19.5281 34.6053 -19.5281 8.36854 43.0926 34.6053 43.0926 4.13128 GPRESSAVG: 22000 -8.79332 -20.6871 35.3448 -18.7618 6.96848 41.4297 34.7699 43.3136 5.11719 TIMING: 22000 CPU: 189.878, 0.0085928/step Wall: 189.878, 0.0085928/step, 0.186177 hours remaining, 3724.363281 MB of memory in use. ENERGY: 22000 1878.0308 10430.7622 6901.6453 93.7640 -67733.0203 -778.2554 0.0000 0.0000 21892.5684 -27314.5049 309.4227 -49207.0733 -27200.4883 309.9381 -612.0523 -585.3145 311111.9454 1.1820 1.0975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 393.984 59.9612 143.401 59.9612 -577.141 -93.0004 143.401 -93.0004 -417.267 GPRESSURE: 22500 246.557 133.776 130.201 -31.2116 -445.211 -223.277 200.927 -142.83 -312.075 PRESSAVG: 22500 9.9887 -41.4272 12.2 -41.4272 16.6918 24.4754 12.2 24.4754 8.55194 GPRESSAVG: 22500 10.8229 -41.4507 14.0317 -43.0087 16.3609 23.7239 12.0613 24.09 10.7823 TIMING: 22500 CPU: 194.136, 0.0085177/step Wall: 194.136, 0.0085177/step, 0.183367 hours remaining, 3724.363281 MB of memory in use. ENERGY: 22500 1816.5636 10226.7441 6933.3642 82.4262 -67761.3669 -750.9543 0.0000 0.0000 22038.0816 -27415.1416 311.4794 -49453.2232 -27161.1264 309.8886 -200.1413 -170.2432 310091.1324 11.7441 12.6553 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 ============== 196.288 LDB: ============== END OF LOAD BALANCING =============== 196.288 LDB: =============== DONE WITH MIGRATION ================ 196.289 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 196.629 LDB: Largest compute 1290 load 0.040167 is 13.4% of average load 0.298915 LDB: Average compute 0.010245 is 3.4% of average load 0.298915 LDB: TIME 196.632 LOAD: AVG 0.298915 MAX 0.321608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.36 MB LDB: TIME 196.635 LOAD: AVG 0.298915 MAX 0.321608 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3724.36 MB LDB: TIME 196.639 LOAD: AVG 0.298915 MAX 0.315292 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3724.36 MB LDB: ============== END OF LOAD BALANCING =============== 196.641 LDB: =============== DONE WITH MIGRATION ================ 196.644 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 852.013 173.542 -511.348 173.542 387.142 282.319 -511.348 282.319 310.776 GPRESSURE: 23000 916.925 143.741 -465.802 64.0558 299.752 234.543 -578.875 260.895 375.57 PRESSAVG: 23000 13.2385 -88.4838 19.5544 -88.4838 6.18629 -4.80205 19.5544 -4.80205 -2.56945 GPRESSAVG: 23000 12.3467 -88.1025 19.8303 -90.3741 7.16091 -4.18408 17.7825 -4.62929 -3.29856 TIMING: 23000 CPU: 198.476, 0.00867919/step Wall: 198.476, 0.00867919/step, 0.185638 hours remaining, 3724.363281 MB of memory in use. ENERGY: 23000 1846.5704 10159.4793 6867.9079 80.7279 -67925.4505 -413.9156 0.0000 0.0000 22090.3751 -27294.3055 312.2185 -49384.6806 -27134.2924 310.5756 516.6436 530.7491 310532.3602 5.6184 5.4030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 -361.074 101.419 -89.9095 101.419 53.3198 -113.631 -89.9095 -113.631 94.8042 GPRESSURE: 23500 -202.654 122.079 -124.76 117.638 55.5081 -177.534 -95.3466 -256.231 61.7775 PRESSAVG: 23500 19.1404 -18.3225 38.2195 -18.3225 -1.46291 1.72365 38.2195 1.72365 11.6891 GPRESSAVG: 23500 19.1324 -18.1683 38.8603 -17.0081 -1.81125 2.38471 39.8635 5.26652 11.05 TIMING: 23500 CPU: 202.739, 0.00852533/step Wall: 202.739, 0.00852533/step, 0.181163 hours remaining, 3724.363281 MB of memory in use. ENERGY: 23500 1873.1308 10259.1834 6884.9339 80.6084 -68150.8902 -366.7428 0.0000 0.0000 22149.3136 -27270.4629 313.0515 -49419.7765 -26943.5115 310.3322 -70.9832 -28.4562 310471.8197 9.7889 9.4571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 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 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 -103.543 127.008 -114.958 127.008 -341.31 -33.1272 -114.958 -33.1272 -628.101 GPRESSURE: 24000 -219.928 59.821 -62.5738 204.211 -208.869 -175.972 -106.788 30.0133 -602.907 PRESSAVG: 24000 3.0936 -10.3583 8.8046 -10.3583 1.34766 102.124 8.8046 102.124 0.61522 GPRESSAVG: 24000 1.35104 -9.37164 8.85087 -10.14 2.4205 102.749 7.19711 101.293 -0.338392 TIMING: 24000 CPU: 207.048, 0.00861781/step Wall: 207.048, 0.00861781/step, 0.181931 hours remaining, 3724.363281 MB of memory in use. ENERGY: 24000 1909.9025 10370.9556 6861.5141 96.4623 -67950.2452 -662.3822 0.0000 0.0000 21867.9401 -27505.8530 309.0746 -49373.7930 -27390.5819 311.0113 -357.6514 -343.9015 309014.4885 1.6855 1.1444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.976 LDB: ============== END OF LOAD BALANCING =============== 209.976 LDB: =============== DONE WITH MIGRATION ================ 209.977 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 210.32 LDB: Largest compute 3035 load 0.036399 is 12.2% of average load 0.298590 LDB: Average compute 0.010242 is 3.4% of average load 0.298590 LDB: TIME 210.324 LOAD: AVG 0.29859 MAX 0.326294 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.36 MB LDB: TIME 210.325 LOAD: AVG 0.29859 MAX 0.326294 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3724.36 MB LDB: TIME 210.331 LOAD: AVG 0.29859 MAX 0.314974 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3724.36 MB LDB: ============== END OF LOAD BALANCING =============== 210.333 LDB: =============== DONE WITH MIGRATION ================ 210.335 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 -174.265 -19.3523 58.707 -19.3523 -754.282 -463.499 58.707 -463.499 -417.085 GPRESSURE: 24500 -161.972 -71.1679 -57.3517 -185.443 -634.84 -613.853 175.526 -268.871 -408.746 PRESSAVG: 24500 -7.71814 -26.7932 -2.42928 -26.7932 -2.78933 44.9267 -2.42928 44.9267 9.6302 GPRESSAVG: 24500 -6.85407 -28.0588 -3.62826 -26.088 -3.44918 44.1188 -1.96349 46.2743 10.2112 TIMING: 24500 CPU: 211.344, 0.00859322/step Wall: 211.344, 0.00859322/step, 0.180219 hours remaining, 3724.363281 MB of memory in use. ENERGY: 24500 1867.3734 10387.6079 6920.8311 83.7834 -67855.0555 -671.8966 0.0000 0.0000 21924.1046 -27343.2516 309.8685 -49267.3562 -27150.0098 309.8944 -448.5440 -401.8525 309854.1586 -0.2924 -0.0307 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 -727.516 -14.1469 249.231 -14.1469 88.2178 -84.9614 249.231 -84.9614 -315.4 GPRESSURE: 25000 -495.814 40.7982 234.658 84.8741 -0.759043 -113.803 229.234 -74.3668 -337.02 PRESSAVG: 25000 -12.7261 -26.1434 -12.615 -26.1434 -5.46607 -29.4647 -12.615 -29.4647 20.5115 GPRESSAVG: 25000 -12.1865 -27.6392 -13.1177 -26.2483 -4.55633 -27.5246 -9.80084 -31.5973 17.5603 TIMING: 25000 CPU: 215.615, 0.00854137/step Wall: 215.615, 0.00854137/step, 0.177945 hours remaining, 3730.363281 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 1894.9091 10462.7029 6825.9381 94.0349 -67774.3175 -810.1577 0.0000 0.0000 21957.1683 -27349.7220 310.3358 -49306.8903 -27155.7396 310.1310 -318.2327 -277.8645 309815.3529 0.7731 0.2725 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 535.057 218.498 -53.3618 218.498 1065.66 -22.7333 -53.3618 -22.7333 376.202 GPRESSURE: 25500 474.662 287.963 33.764 66.2881 1013.46 111.82 -293.561 92.844 563.802 PRESSAVG: 25500 5.76749 -25.7079 18.2752 -25.7079 -8.26206 -82.6052 18.2752 -82.6052 1.2767 GPRESSAVG: 25500 4.17694 -24.7656 17.3452 -24.1001 -7.82279 -85.8632 18.0391 -81.9676 3.57926 TIMING: 25500 CPU: 219.907, 0.00858481/step Wall: 219.907, 0.00858481/step, 0.177658 hours remaining, 3730.363281 MB of memory in use. ENERGY: 25500 1903.9297 10417.1510 6871.3917 90.3199 -68046.2112 -437.8128 0.0000 0.0000 21939.2830 -27261.9487 310.0830 -49201.2317 -27124.8019 311.2505 658.9743 683.9761 309556.9307 -0.4060 -0.0222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 223.716 LDB: ============== END OF LOAD BALANCING =============== 223.716 LDB: =============== DONE WITH MIGRATION ================ 223.717 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 224.061 LDB: Largest compute 2972 load 0.036961 is 12.4% of average load 0.297819 LDB: Average compute 0.010225 is 3.4% of average load 0.297819 LDB: TIME 224.064 LOAD: AVG 0.297819 MAX 0.326707 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.36 MB LDB: TIME 224.066 LOAD: AVG 0.297819 MAX 0.326707 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: TIME 224.07 LOAD: AVG 0.297819 MAX 0.313966 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: ============== END OF LOAD BALANCING =============== 224.072 LDB: =============== DONE WITH MIGRATION ================ 224.075 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 -129.031 -205.393 -429.286 -205.393 359.161 180.167 -429.286 180.167 -131.924 GPRESSURE: 26000 -224.437 -129.296 -312.185 -141.414 453.175 333.647 -277.794 224.213 -115.807 PRESSAVG: 26000 6.72085 20.233 -33.6559 20.233 -10.2223 -48.1293 -33.6559 -48.1293 -8.89853 GPRESSAVG: 26000 4.99042 19.1047 -34.7201 21.9244 -7.75772 -49.5611 -33.3611 -47.1033 -8.43254 TIMING: 26000 CPU: 224.235, 0.00865548/step Wall: 224.235, 0.00865548/step, 0.177918 hours remaining, 3730.363281 MB of memory in use. ENERGY: 26000 1885.9621 10422.0001 6815.4682 83.1373 -68054.4801 -470.5476 0.0000 0.0000 21740.9388 -27577.5211 307.2796 -49318.4600 -27455.7301 310.7959 32.7350 37.6439 310239.0754 -4.1333 -3.7333 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 -65.5492 137.67 -395.458 137.67 -190.085 -58.9775 -395.458 -58.9775 -442.929 GPRESSURE: 26500 -204.061 9.3066 -325.428 89.2301 -92.2217 -282.318 -436.276 129.995 -296.031 PRESSAVG: 26500 -1.05259 10.9194 29.8646 10.9194 -14.4773 -18.8661 29.8646 -18.8661 -7.36713 GPRESSAVG: 26500 -0.219322 10.8175 28.1554 9.61846 -13.5155 -17.9618 31.4588 -21.2442 -9.50396 TIMING: 26500 CPU: 228.606, 0.00874183/step Wall: 228.606, 0.00874183/step, 0.178479 hours remaining, 3730.363281 MB of memory in use. ENERGY: 26500 1902.0883 10420.8480 6805.9337 85.8388 -67695.1614 -780.7383 0.0000 0.0000 22198.1978 -27062.9932 313.7424 -49261.1910 -26747.5873 310.2838 -232.8545 -197.4380 310249.7434 -7.6323 -7.7463 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 -167.229 134.04 -81.2439 134.04 -382.969 -168.598 -81.2439 -168.598 106.854 GPRESSURE: 27000 -189.857 166.488 -83.0843 62.8722 -367.551 -223.008 -271.16 -105.656 154.354 PRESSAVG: 27000 2.19504 5.34154 56.5189 5.34154 2.69078 -37.5987 56.5189 -37.5987 -12.184 GPRESSAVG: 27000 2.32909 5.6292 56.1675 7.89652 1.74986 -37.5146 56.055 -36.4796 -13.0292 TIMING: 27000 CPU: 232.926, 0.00864033/step Wall: 232.926, 0.00864033/step, 0.175207 hours remaining, 3730.363281 MB of memory in use. ENERGY: 27000 1885.4775 10373.1579 6855.9640 85.5779 -67759.0556 -789.4972 0.0000 0.0000 22051.5807 -27296.7949 311.6702 -49348.3756 -27101.7389 310.6808 -147.7811 -134.3514 309091.2673 -2.4327 -2.9834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 237.552 LDB: ============== END OF LOAD BALANCING =============== 237.552 LDB: =============== DONE WITH MIGRATION ================ 237.553 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 237.894 LDB: Largest compute 3035 load 0.036808 is 12.3% of average load 0.299110 LDB: Average compute 0.010216 is 3.4% of average load 0.299110 LDB: TIME 237.897 LOAD: AVG 0.29911 MAX 0.324699 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.36 MB LDB: TIME 237.899 LOAD: AVG 0.29911 MAX 0.324699 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: TIME 237.903 LOAD: AVG 0.29911 MAX 0.315488 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: ============== END OF LOAD BALANCING =============== 237.906 LDB: =============== DONE WITH MIGRATION ================ 237.909 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 -297.729 52.7173 -5.45729 52.7173 -1090.53 261.649 -5.45729 261.649 -718.496 GPRESSURE: 27500 -268.126 273.955 -65.8408 -20.8422 -929.965 232.935 -84.4434 210.34 -751.992 PRESSAVG: 27500 9.1596 -43.8523 28.5295 -43.8523 1.65152 -77.0423 28.5295 -77.0423 16.5769 GPRESSAVG: 27500 8.12038 -42.0561 27.5646 -43.8696 2.65981 -76.1837 28.0752 -75.1863 16.6461 TIMING: 27500 CPU: 237.219, 0.00858552/step Wall: 237.219, 0.00858553/step, 0.172903 hours remaining, 3730.363281 MB of memory in use. ENERGY: 27500 1893.9782 10336.3365 6851.1191 81.1605 -67729.9271 -909.5079 0.0000 0.0000 21742.0807 -27734.7600 307.2958 -49476.8406 -27580.7758 310.0309 -702.2502 -650.0279 311051.8149 9.1293 9.1421 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 -192.626 -193.028 -2.63235 -193.028 -304.396 -350.49 -2.63235 -350.49 -801.475 GPRESSURE: 28000 -104.537 -164.589 -6.22871 10.2615 -120.264 -112.89 -261.858 -78.3544 -934.176 PRESSAVG: 28000 12.745 -46.2301 -46.4345 -46.2301 -0.418598 47.1451 -46.4345 47.1451 14.5294 GPRESSAVG: 28000 10.4573 -48.333 -47.4125 -47.6165 -1.00553 48.5614 -45.4609 45.6965 15.7105 TIMING: 28000 CPU: 241.507, 0.0085763/step Wall: 241.507, 0.00857629/step, 0.171526 hours remaining, 3730.363281 MB of memory in use. ENERGY: 28000 1878.2892 10358.4337 6847.2705 85.3107 -67910.0288 -717.5283 0.0000 0.0000 21999.5319 -27458.7211 310.9345 -49458.2530 -27148.1581 308.5394 -432.8324 -386.3257 310797.6334 8.9519 8.3874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 -580.117 -96.4023 233.972 -96.4023 -1226.75 213.154 233.972 213.154 43.6128 GPRESSURE: 28500 -605.446 -252.994 274.134 28.5217 -1158.8 298.754 288.896 164.701 42.723 PRESSAVG: 28500 -6.15342 -53.1126 78.3165 -53.1126 12.2701 74.2508 78.3165 74.2508 -4.3244 GPRESSAVG: 28500 -5.6788 -51.4398 77.9096 -52.3004 9.04842 75.9774 78.7885 75.1682 -3.78483 TIMING: 28500 CPU: 245.799, 0.00858452/step Wall: 245.799, 0.00858452/step, 0.170498 hours remaining, 3730.363281 MB of memory in use. ENERGY: 28500 1910.8329 10313.3790 6792.2908 91.0864 -67890.1090 -747.9589 0.0000 0.0000 21932.3228 -27598.1560 309.9846 -49530.4788 -27454.4600 309.3911 -587.7524 -573.8423 310573.7224 0.5974 -0.1384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 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 LDB: ============= START OF LOAD BALANCING ============== 251.31 LDB: ============== END OF LOAD BALANCING =============== 251.31 LDB: =============== DONE WITH MIGRATION ================ 251.311 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 251.651 LDB: Largest compute 3039 load 0.038705 is 13.0% of average load 0.298802 LDB: Average compute 0.010231 is 3.4% of average load 0.298802 LDB: TIME 251.653 LOAD: AVG 0.298802 MAX 0.324929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.36 MB LDB: TIME 251.656 LOAD: AVG 0.298802 MAX 0.324929 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: TIME 251.66 LOAD: AVG 0.298802 MAX 0.315206 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: ============== END OF LOAD BALANCING =============== 251.662 LDB: =============== DONE WITH MIGRATION ================ 251.664 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 -199.599 80.5951 -17.6399 80.5951 124.241 -15.3425 -17.6399 -15.3425 600.658 GPRESSURE: 29000 -159.015 -127.987 6.76296 211.947 47.0559 -101.034 -364.28 25.0668 710.51 PRESSAVG: 29000 0.933718 25.9045 7.76969 25.9045 3.81158 48.7976 7.76969 48.7976 5.62756 GPRESSAVG: 29000 -0.983032 26.0976 7.54286 23.8741 3.89859 49.0284 7.09209 46.6525 5.34338 TIMING: 29000 CPU: 250.115, 0.00863187/step Wall: 250.115, 0.00863187/step, 0.17024 hours remaining, 3730.363281 MB of memory in use. ENERGY: 29000 1914.7343 10243.4108 6820.8705 91.5792 -68047.5660 -404.9929 0.0000 0.0000 22050.7187 -27331.2454 311.6580 -49381.9641 -27034.4743 309.4076 175.1000 199.5172 309772.9532 3.4576 2.7530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -397.164 350.727 209.497 350.727 -19.6758 162.469 209.497 162.469 -1089.09 GPRESSURE: 29500 -480.908 280.662 122.449 337.759 -129.079 230.409 261.693 173.818 -880.397 PRESSAVG: 29500 9.65796 -31.7362 64.7051 -31.7362 5.03101 -25.3333 64.7051 -25.3333 6.48972 GPRESSAVG: 29500 9.52557 -31.682 64.989 -31.1942 4.31751 -25.844 65.4383 -27.1664 5.23425 TIMING: 29500 CPU: 254.405, 0.0085806/step Wall: 254.405, 0.0085806/step, 0.168037 hours remaining, 3730.363281 MB of memory in use. ENERGY: 29500 1894.6986 10228.0649 6862.5082 79.9507 -67681.4792 -752.6218 0.0000 0.0000 21915.2080 -27453.6706 309.7427 -49368.8786 -27296.3380 310.3182 -501.9749 -496.7945 311849.9917 7.0596 6.3591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 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 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 233.766 84.7817 49.7842 84.7817 -421.047 -189.717 49.7842 -189.717 861.22 GPRESSURE: 30000 255.139 -90.0723 -130.568 -46.9167 -433.832 -195.427 -117.392 -228.533 887.3 PRESSAVG: 30000 6.64472 16.2706 55.7094 16.2706 4.42814 16.0001 55.7094 16.0001 2.62297 GPRESSAVG: 30000 7.80097 17.6851 55.2792 13.9604 5.14252 15.1488 56.1999 17.3966 2.9817 TIMING: 30000 CPU: 258.711, 0.00861097/step Wall: 258.711, 0.00861097/step, 0.167436 hours remaining, 3730.363281 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 1815.4938 10326.4228 6836.1177 79.2020 -67799.1268 -638.1843 0.0000 0.0000 21841.2425 -27538.8323 308.6973 -49380.0747 -27392.1153 309.0164 224.6465 236.2024 310395.4197 4.5653 5.3084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -308.936 116.781 -219.173 116.781 425.058 -129.612 -219.173 -129.612 -398.756 GPRESSURE: 30500 -143.14 106.216 -389.183 83.4512 260.795 63.6472 -30.3961 -196.498 -261.261 PRESSAVG: 30500 14.491 17.9765 18.9728 17.9765 -8.07285 50.1595 18.9728 50.1595 6.88536 GPRESSAVG: 30500 14.3363 17.5574 19.6333 18.2532 -6.59462 47.909 19.3165 49.3891 5.67023 TIMING: 30500 CPU: 263.044, 0.00866614/step Wall: 263.044, 0.00866614/step, 0.167305 hours remaining, 3730.363281 MB of memory in use. ENERGY: 30500 1877.4207 10260.1008 6826.6213 78.8555 -67649.4413 -766.6347 0.0000 0.0000 21918.2218 -27454.8561 309.7853 -49373.0778 -27266.3842 309.4752 -94.2113 -47.8685 310651.3358 4.4345 4.4706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 265.136 LDB: ============== END OF LOAD BALANCING =============== 265.136 LDB: =============== DONE WITH MIGRATION ================ 265.137 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 265.475 LDB: Largest compute 2916 load 0.038351 is 12.9% of average load 0.297440 LDB: Average compute 0.010228 is 3.4% of average load 0.297440 LDB: TIME 265.479 LOAD: AVG 0.29744 MAX 0.320162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.36 MB LDB: TIME 265.48 LOAD: AVG 0.29744 MAX 0.320162 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: TIME 265.483 LOAD: AVG 0.29744 MAX 0.313703 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: ============== END OF LOAD BALANCING =============== 265.486 LDB: =============== DONE WITH MIGRATION ================ 265.488 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 -608.774 -352.01 -202.835 -352.01 -507.593 -6.77006 -202.835 -6.77006 -168.873 GPRESSURE: 31000 -538.96 -322.429 -170.594 -269.154 -487.426 51.2309 -211.615 -5.1613 -170.644 PRESSAVG: 31000 4.06189 5.94303 0.435612 5.94303 23.9983 -83.2731 0.435612 -83.2731 14.4799 GPRESSAVG: 31000 5.2714 6.80363 0.00145333 3.80101 23.4575 -82.3248 -1.85266 -83.0632 14.119 TIMING: 31000 CPU: 267.359, 0.00862939/step Wall: 267.359, 0.00862939/step, 0.165397 hours remaining, 3730.363281 MB of memory in use. ENERGY: 31000 1879.3357 10305.0431 6855.9387 82.5310 -67876.0460 -779.7289 0.0000 0.0000 21985.2680 -27547.6585 310.7329 -49532.9265 -27354.5889 309.5451 -428.4134 -399.0101 309313.1451 14.1800 14.2826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 215.236 60.5448 -195.683 60.5448 -197.558 26.7468 -195.683 26.7468 -275.143 GPRESSURE: 31500 242.622 16.2958 -392.463 42.0303 -93.3547 168.651 -187.374 -43.2856 -362.369 PRESSAVG: 31500 -13.3147 8.89336 -6.66896 8.89336 6.37627 45.0116 -6.66896 45.0116 5.18914 GPRESSAVG: 31500 -13.6442 10.7596 -4.17574 7.99873 7.37533 45.9135 -9.24665 41.8382 4.57418 TIMING: 31500 CPU: 271.627, 0.00853624/step Wall: 271.627, 0.00853624/step, 0.162426 hours remaining, 3730.363281 MB of memory in use. ENERGY: 31500 1866.2912 10364.4880 6891.1573 91.9884 -67715.7640 -810.2016 0.0000 0.0000 22034.5775 -27277.4634 311.4298 -49312.0409 -27035.7106 309.8350 -85.8217 -71.0342 309319.2157 -0.5831 -0.5649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 -308.865 153.861 -73.175 153.861 53.3843 -62.7988 -73.175 -62.7988 -651.908 GPRESSURE: 32000 -431.549 306.785 -198.222 173.078 203.349 -35.1516 207.324 -8.08043 -635.855 PRESSAVG: 32000 11.1259 -27.8769 21.9856 -27.8769 -15.0862 30.3757 21.9856 30.3757 3.05129 GPRESSAVG: 32000 10.4488 -26.6177 22.593 -28.3731 -15.238 29.7463 21.4637 31.7437 1.12878 TIMING: 32000 CPU: 275.904, 0.00855411/step Wall: 275.904, 0.00855411/step, 0.161578 hours remaining, 3730.363281 MB of memory in use. ENERGY: 32000 1892.2920 10456.3101 6871.1973 85.7185 -67911.3555 -644.5827 0.0000 0.0000 22119.3846 -27131.0356 312.6285 -49250.4202 -26867.8198 310.4867 -302.4626 -288.0183 311297.8624 -0.3030 -1.2201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 278.825 LDB: ============== END OF LOAD BALANCING =============== 278.825 LDB: =============== DONE WITH MIGRATION ================ 278.826 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 279.166 LDB: Largest compute 234 load 0.038327 is 12.8% of average load 0.298643 LDB: Average compute 0.010220 is 3.4% of average load 0.298643 LDB: TIME 279.169 LOAD: AVG 0.298643 MAX 0.324498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.36 MB LDB: TIME 279.171 LOAD: AVG 0.298643 MAX 0.324498 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: TIME 279.175 LOAD: AVG 0.298643 MAX 0.314833 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3730.36 MB LDB: ============== END OF LOAD BALANCING =============== 279.177 LDB: =============== DONE WITH MIGRATION ================ 279.18 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 311.449 -236.782 372.501 -236.782 23.217 -401.125 372.501 -401.125 611.227 GPRESSURE: 32500 383.704 -423.705 379.798 -94.3595 205.166 -202.661 160.445 -270.141 510.42 PRESSAVG: 32500 -7.53875 -23.8145 54.0265 -23.8145 -7.67032 5.98105 54.0265 5.98105 -0.300838 GPRESSAVG: 32500 -5.28439 -28.0547 52.7646 -23.8519 -9.13714 8.52476 55.8509 6.32999 0.991579 TIMING: 32500 CPU: 280.182, 0.00855717/step Wall: 280.182, 0.00855717/step, 0.160447 hours remaining, 3730.363281 MB of memory in use. ENERGY: 32500 1808.5010 10240.4273 6857.6911 80.5294 -67859.1495 -473.7424 0.0000 0.0000 22003.1828 -27342.5602 310.9861 -49345.7430 -27185.2344 311.1141 315.2979 366.4299 310704.7399 -5.1700 -4.4766 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 REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -514.845 -227.144 -593.523 -227.144 -124.224 720.582 -593.523 720.582 -1009.45 GPRESSURE: 33000 -529.164 -315.373 -417.866 -220.697 5.86879 707.222 -478.087 421.228 -1032.41 PRESSAVG: 33000 3.09637 -7.67143 -23.8431 -7.67143 0.47566 -30.8819 -23.8431 -30.8819 15.2716 GPRESSAVG: 33000 2.90027 -3.83498 -23.3143 -5.69209 -1.50539 -28.7934 -23.6875 -31.2754 16.0888 TIMING: 33000 CPU: 284.487, 0.00860853/step Wall: 284.487, 0.00860853/step, 0.160214 hours remaining, 3736.363281 MB of memory in use. ENERGY: 33000 1899.4107 10337.1515 6838.5278 91.3086 -67718.9238 -637.5353 0.0000 0.0000 22092.0578 -27098.0028 312.2422 -49190.0606 -26843.3273 311.5043 -549.5049 -518.5684 310597.8322 6.2812 5.8279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 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 33500 TO 310 KELVIN. PRESSURE: 33500 325.749 -309.46 157.659 -309.46 380.053 -150.896 157.659 -150.896 45.9249 GPRESSURE: 33500 320.878 -310.325 95.1813 -38.5532 310.811 -147.561 299.938 -196.139 134.324 PRESSAVG: 33500 11.7549 -1.05488 44.7507 -1.05488 -1.4607 27.1071 44.7507 27.1071 -1.96691 GPRESSAVG: 33500 11.1813 0.366995 43.7564 -4.33861 -2.20806 26.9848 49.0495 25.1152 -3.04624 TIMING: 33500 CPU: 288.81, 0.00864695/step Wall: 288.81, 0.00864695/step, 0.159728 hours remaining, 3736.363281 MB of memory in use. ENERGY: 33500 1851.2031 10322.5163 6814.4349 77.6825 -67666.8551 -651.2695 0.0000 0.0000 21906.5740 -27345.7138 309.6207 -49252.2878 -27213.6632 310.9590 250.5758 255.3378 310013.8704 2.7758 1.9757 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 ============== 292.588 LDB: ============== END OF LOAD BALANCING =============== 292.588 LDB: =============== DONE WITH MIGRATION ================ 292.589 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 292.929 LDB: Largest compute 3218 load 0.039552 is 13.3% of average load 0.297672 LDB: Average compute 0.010226 is 3.4% of average load 0.297672 LDB: TIME 292.932 LOAD: AVG 0.297672 MAX 0.33222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.36 MB LDB: TIME 292.935 LOAD: AVG 0.297672 MAX 0.33222 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3736.36 MB LDB: TIME 292.937 LOAD: AVG 0.297672 MAX 0.313953 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3736.36 MB LDB: ============== END OF LOAD BALANCING =============== 292.94 LDB: =============== DONE WITH MIGRATION ================ 292.943 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 -766.081 374.426 282.262 374.426 -765.092 97.9355 282.262 97.9355 -1016.66 GPRESSURE: 34000 -914.135 199.033 202.324 226.69 -732.602 194.227 216.519 174.336 -808.269 PRESSAVG: 34000 -1.2096 3.08102 10.7035 3.08102 17.8923 -43.7704 10.7035 -43.7704 2.38606 GPRESSAVG: 34000 -1.65583 2.89517 10.0851 4.32224 16.4284 -41.7567 12.158 -43.7733 4.0875 TIMING: 34000 CPU: 293.085, 0.00854928/step Wall: 293.085, 0.00854928/step, 0.156737 hours remaining, 3742.363281 MB of memory in use. ENERGY: 34000 1891.1907 10265.3202 6867.3724 81.7043 -67445.4721 -809.6631 0.0000 0.0000 21927.3616 -27222.1859 309.9145 -49149.5475 -26966.4445 308.7450 -849.2770 -818.3351 312092.2235 6.3563 6.2867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 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 34500 TO 310 KELVIN. PRESSURE: 34500 224.835 -216.649 209.756 -216.649 325.039 86.9234 209.756 86.9234 134.451 GPRESSURE: 34500 119.432 -171.14 73.9522 -347.647 463.239 106.222 239.952 15.9008 213.506 PRESSAVG: 34500 7.52015 -25.996 46.9084 -25.996 9.16508 33.3029 46.9084 33.3029 -5.55591 GPRESSAVG: 34500 9.25253 -26.4267 45.6348 -25.3348 10.0125 33.1548 46.7373 35.4188 -6.93418 TIMING: 34500 CPU: 297.364, 0.00855915/step Wall: 297.364, 0.00855914/step, 0.155729 hours remaining, 3742.363281 MB of memory in use. ENERGY: 34500 1859.8318 10312.2286 6852.9899 91.8516 -67734.8871 -737.2423 0.0000 0.0000 22305.9833 -27049.2444 315.2658 -49355.2276 -26727.0081 310.7477 228.1085 265.3921 310381.9178 3.7098 4.1103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 24.3235 -144.06 24.7737 -144.06 300.804 -22.6103 24.7737 -22.6103 313.408 GPRESSURE: 35000 -81.5976 -303.071 185.661 5.01983 304.03 48.0256 103.138 64.353 358.807 PRESSAVG: 35000 2.45024 -110.263 7.45442 -110.263 -1.08711 -6.43877 7.45442 -6.43877 -4.87183 GPRESSAVG: 35000 0.598199 -108.235 8.42062 -110.787 -0.442033 -4.55489 6.69448 -10.8575 -4.67158 TIMING: 35000 CPU: 301.643, 0.00855779/step Wall: 301.643, 0.00855779/step, 0.154516 hours remaining, 3742.363281 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 1863.6268 10266.1491 6875.9556 93.2373 -67844.1990 -500.9217 0.0000 0.0000 21889.1536 -27356.9983 309.3745 -49246.1519 -27304.4864 310.9392 212.8451 193.7465 310094.6763 -1.1696 -1.5051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 306.262 LDB: ============== END OF LOAD BALANCING =============== 306.262 LDB: =============== DONE WITH MIGRATION ================ 306.263 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 306.605 LDB: Largest compute 3039 load 0.038263 is 12.8% of average load 0.299460 LDB: Average compute 0.010214 is 3.4% of average load 0.299460 LDB: TIME 306.608 LOAD: AVG 0.29946 MAX 0.324967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.36 MB LDB: TIME 306.611 LOAD: AVG 0.29946 MAX 0.324967 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3742.36 MB LDB: TIME 306.613 LOAD: AVG 0.29946 MAX 0.31577 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3742.36 MB LDB: ============== END OF LOAD BALANCING =============== 306.615 LDB: =============== DONE WITH MIGRATION ================ 306.617 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 -371.015 -54.1833 -80.5504 -54.1833 639.255 -276.331 -80.5504 -276.331 -49.4827 GPRESSURE: 35500 -395.96 -42.3856 -63.8575 -93.37 647.286 -286.257 -133.361 -319.214 38.988 PRESSAVG: 35500 19.973 -69.4879 -18.2195 -69.4879 -18.4985 -44.6854 -18.2195 -44.6854 -4.68803 GPRESSAVG: 35500 18.0194 -69.5006 -20.1221 -69.093 -18.2917 -45.5644 -18.4614 -44.1628 -3.82211 TIMING: 35500 CPU: 305.92, 0.00855348/step Wall: 305.92, 0.00855348/step, 0.15325 hours remaining, 3742.363281 MB of memory in use. ENERGY: 35500 1847.1214 10371.3776 6852.3275 80.4118 -67883.7758 -566.5030 0.0000 0.0000 21944.7832 -27354.2572 310.1607 -49299.0404 -27160.1653 309.1071 72.9190 96.7711 311010.5621 -1.0712 -1.3648 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 -39.6144 344.372 255.761 344.372 -12.3897 -78.0697 255.761 -78.0697 -1552.5 GPRESSURE: 36000 -68.5109 360.419 239.121 137.634 -57.6582 1.63903 193.052 -22.2462 -1350.13 PRESSAVG: 36000 -2.95569 -14.5157 -19.3222 -14.5157 -17.2549 -78.7308 -19.3222 -78.7308 1.11748 GPRESSAVG: 36000 -2.59144 -12.8119 -19.1009 -12.835 -16.7746 -78.8233 -18.7657 -77.4627 -0.316788 TIMING: 36000 CPU: 310.237, 0.00863366/step Wall: 310.237, 0.00863366/step, 0.153487 hours remaining, 3742.363281 MB of memory in use. ENERGY: 36000 1897.1988 10279.1233 6908.7653 77.8901 -67594.0715 -689.1837 0.0000 0.0000 22039.4345 -27080.8433 311.4985 -49120.2777 -26754.4084 309.6217 -534.8334 -492.0987 312656.8197 -6.3644 -6.5609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 -82.3038 -107.442 -461.243 -107.442 -541.179 105.899 -461.243 105.899 -239.501 GPRESSURE: 36500 -57.8935 -177.903 -524.632 -54.9298 -562.943 64.1958 -265.02 87.2103 -180.667 PRESSAVG: 36500 -1.47564 43.3994 -15.5817 43.3994 -1.38705 -139.468 -15.5817 -139.468 -8.19811 GPRESSAVG: 36500 -1.28076 42.6242 -13.0073 40.458 -1.09167 -138.36 -16.4185 -138.658 -6.62473 TIMING: 36500 CPU: 314.518, 0.00856247/step Wall: 314.518, 0.00856247/step, 0.151032 hours remaining, 3742.363281 MB of memory in use. ENERGY: 36500 1854.8024 10321.3334 6900.0258 89.7213 -67851.9045 -620.6425 0.0000 0.0000 21954.9907 -27351.6735 310.3050 -49306.6641 -27145.4308 310.1759 -287.6613 -267.1677 311498.9515 -3.6869 -2.9991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 320.08 LDB: ============== END OF LOAD BALANCING =============== 320.08 LDB: =============== DONE WITH MIGRATION ================ 320.081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 320.42 LDB: Largest compute 3170 load 0.038578 is 12.9% of average load 0.298352 LDB: Average compute 0.010215 is 3.4% of average load 0.298352 LDB: TIME 320.423 LOAD: AVG 0.298352 MAX 0.32436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.36 MB LDB: TIME 320.425 LOAD: AVG 0.298352 MAX 0.32436 PROXIES: TOTAL 1102 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3742.36 MB LDB: TIME 320.429 LOAD: AVG 0.298352 MAX 0.3147 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3742.36 MB LDB: ============== END OF LOAD BALANCING =============== 320.432 LDB: =============== DONE WITH MIGRATION ================ 320.435 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 -578.174 85.3098 559.926 85.3098 -295.059 83.789 559.926 83.789 101.425 GPRESSURE: 37000 -684.885 -163.902 604.083 -152.614 -84.9775 164.354 231.77 54.3693 70.2084 PRESSAVG: 37000 -2.49388 4.54897 -48.4277 4.54897 10.3776 36.8984 -48.4277 36.8984 8.67289 GPRESSAVG: 37000 -1.3183 2.01436 -49.3069 4.57244 11.9767 37.5563 -50.4854 34.7292 8.20396 TIMING: 37000 CPU: 318.884, 0.00873132/step Wall: 318.884, 0.00873132/step, 0.152798 hours remaining, 3742.363281 MB of memory in use. ENERGY: 37000 1894.7883 10310.2063 6866.0023 88.8147 -67662.5042 -808.7549 0.0000 0.0000 21891.2898 -27420.1577 309.4047 -49311.4475 -27249.1338 310.0607 -257.2693 -233.2179 310835.9097 5.5189 6.2875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 -218.522 67.2928 -126.825 67.2928 45.8987 -196.624 -126.825 -196.624 -150.237 GPRESSURE: 37500 -328.903 123.497 -278.424 67.4922 170.189 -72.7687 -142.231 -170.428 -62.047 PRESSAVG: 37500 -0.0696376 8.47889 -8.96029 8.47889 -3.25733 23.6565 -8.96029 23.6565 -5.93497 GPRESSAVG: 37500 0.787904 10.4132 -9.51058 10.751 -4.97322 24.6313 -8 23.9898 -6.33232 TIMING: 37500 CPU: 323.189, 0.00861136/step Wall: 323.189, 0.00861136/step, 0.149503 hours remaining, 3742.363281 MB of memory in use. ENERGY: 37500 1841.0117 10248.0922 6881.6584 73.7356 -67868.7402 -434.0801 0.0000 0.0000 21860.8906 -27397.4317 308.9750 -49258.3223 -27238.7499 309.7048 -107.6203 -73.5868 310209.8509 -3.0873 -3.5059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38000 TO 310 KELVIN. PRESSURE: 38000 -14.8511 -70.2817 145.042 -70.2817 -148.73 -325.078 145.042 -325.078 474.14 GPRESSURE: 38000 -113.938 75.2257 225.105 -198.53 102.624 -166.57 124.625 -332.045 401.849 PRESSAVG: 38000 -5.60105 -1.81238 -27.7334 -1.81238 -10.2814 55.4004 -27.7334 55.4004 24.7472 GPRESSAVG: 38000 -5.0341 -3.05132 -28.1437 -3.03417 -9.69136 54.6543 -26.3576 55.0022 25.591 TIMING: 38000 CPU: 327.442, 0.00850493/step Wall: 327.442, 0.00850493/step, 0.146474 hours remaining, 3742.363281 MB of memory in use. ENERGY: 38000 1896.1217 10297.2251 6893.5500 84.1391 -68060.5506 -465.6068 0.0000 0.0000 21970.4253 -27384.6963 310.5231 -49355.1215 -27111.4806 309.7785 103.5198 130.1783 309474.3169 2.9549 3.6218 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 90.2553 -187.024 -274.339 -187.024 -641.134 -138.432 -274.339 -138.432 -1001.7 GPRESSURE: 38500 -20.4268 -227.151 -121.675 -365.765 -422.745 -150.749 -190.402 -131.642 -944.505 PRESSAVG: 38500 -5.66721 18.8404 -19.4129 18.8404 -19.224 5.16974 -19.4129 5.16974 -8.13438 GPRESSAVG: 38500 -6.30108 16.5942 -20.4178 17.4275 -18.5478 4.22259 -19.6726 3.78501 -8.69644 TIMING: 38500 CPU: 331.719, 0.00855382/step Wall: 331.719, 0.00855382/step, 0.146128 hours remaining, 3742.363281 MB of memory in use. ENERGY: 38500 1894.7204 10358.3382 6854.9911 77.3959 -67773.6907 -731.5562 0.0000 0.0000 22113.1948 -27206.6065 312.5410 -49319.8013 -26955.7074 310.4634 -517.5252 -462.5588 311508.9938 -11.0085 -11.1818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 333.794 LDB: ============== END OF LOAD BALANCING =============== 333.795 LDB: =============== DONE WITH MIGRATION ================ 333.796 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 334.137 LDB: Largest compute 3027 load 0.039985 is 13.4% of average load 0.298404 LDB: Average compute 0.010235 is 3.4% of average load 0.298404 LDB: TIME 334.14 LOAD: AVG 0.298404 MAX 0.337678 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.36 MB LDB: TIME 334.142 LOAD: AVG 0.298404 MAX 0.337678 PROXIES: TOTAL 1104 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3742.36 MB LDB: TIME 334.145 LOAD: AVG 0.298404 MAX 0.314791 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3742.36 MB LDB: ============== END OF LOAD BALANCING =============== 334.148 LDB: =============== DONE WITH MIGRATION ================ 334.149 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 197.262 -169.383 266.19 -169.383 -306.416 -73.9463 266.19 -73.9463 -76.7214 GPRESSURE: 39000 203.091 -151.516 276.549 -38.6846 -441.381 -57.8695 181.831 -148.728 52.8712 PRESSAVG: 39000 6.17816 -27.5997 26.6618 -27.5997 4.73612 -25.6704 26.6618 -25.6704 -6.73479 GPRESSAVG: 39000 5.07134 -25.9432 26.5964 -29.6532 5.10788 -26.3212 26.2572 -25.8869 -7.28651 TIMING: 39000 CPU: 335.979, 0.00852105/step Wall: 335.979, 0.00852105/step, 0.144384 hours remaining, 3742.363281 MB of memory in use. ENERGY: 39000 1881.9352 10327.6783 6877.2066 68.0306 -67867.4244 -653.0656 0.0000 0.0000 21991.2662 -27374.3731 310.8177 -49365.6393 -27172.4012 310.2381 -61.9587 -61.8061 310535.6621 1.3932 0.9642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 185.22 101.355 231.291 101.355 410.48 -91.9183 231.291 -91.9183 545.298 GPRESSURE: 39500 137.32 -35.8615 47.7989 -131.887 487.716 -37.8946 135.998 -223.921 552.2 PRESSAVG: 39500 -6.07564 14.6569 -21.0102 14.6569 -0.694088 28.878 -21.0102 28.878 0.028044 GPRESSAVG: 39500 -4.78871 14.4645 -20.0102 15.7587 0.270762 27.819 -22.5207 26.6824 -0.0712411 TIMING: 39500 CPU: 340.259, 0.00855884/step Wall: 340.259, 0.00855884/step, 0.143836 hours remaining, 3742.363281 MB of memory in use. ENERGY: 39500 1848.5751 10264.6375 6899.9675 90.0794 -68073.9987 -491.8397 0.0000 0.0000 21957.1644 -27505.4145 310.3357 -49462.5789 -27327.4979 310.4503 380.3329 392.4120 310196.5060 -2.2472 -1.5297 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 48.5158 -227.754 -14.8043 -227.754 -171.855 -150.604 -14.8043 -150.604 511.079 GPRESSURE: 40000 43.4104 -0.343205 -19.6047 -216.46 -203.123 -287.678 -20.8357 -52.2731 543.668 PRESSAVG: 40000 0.243722 -19.8562 0.011188 -19.8562 3.42744 -54.8121 0.011188 -54.8121 -1.06633 GPRESSAVG: 40000 0.0180473 -19.6479 2.26653 -18.3566 3.91622 -56.0941 -0.00624194 -52.0164 -0.834617 TIMING: 40000 CPU: 344.54, 0.00856283/step Wall: 344.54, 0.00856283/step, 0.142714 hours remaining, 3748.363281 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 1836.1736 10412.2216 6897.0720 89.9301 -67795.2013 -578.8192 0.0000 0.0000 21851.1587 -27287.4646 308.8375 -49138.6233 -27213.8856 310.7835 129.2467 127.9852 310571.7664 0.8683 1.0332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 347.46 LDB: ============== END OF LOAD BALANCING =============== 347.46 LDB: =============== DONE WITH MIGRATION ================ 347.461 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 347.801 LDB: Largest compute 135 load 0.036836 is 12.4% of average load 0.297995 LDB: Average compute 0.010236 is 3.4% of average load 0.297995 LDB: TIME 347.805 LOAD: AVG 0.297995 MAX 0.324986 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 347.807 LOAD: AVG 0.297995 MAX 0.324986 PROXIES: TOTAL 1107 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 347.811 LOAD: AVG 0.297995 MAX 0.314292 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 347.813 LDB: =============== DONE WITH MIGRATION ================ 347.816 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 -545.581 81.9034 293.007 81.9034 -556.154 -171.738 293.007 -171.738 -918.665 GPRESSURE: 40500 -481.603 64.3941 271.46 45.0939 -505.631 -130.92 506.463 -62.7138 -954.978 PRESSAVG: 40500 3.60862 -16.5867 9.36287 -16.5867 8.87329 -60.5305 9.36287 -60.5305 16.0774 GPRESSAVG: 40500 1.79992 -15.4708 9.70869 -16.4423 9.68218 -60.1673 11.032 -59.1524 15.4433 TIMING: 40500 CPU: 348.81, 0.00853922/step Wall: 348.81, 0.00853922/step, 0.141134 hours remaining, 3748.363281 MB of memory in use. ENERGY: 40500 1900.2119 10364.6233 6865.0640 90.0478 -67567.2657 -845.1365 0.0000 0.0000 21923.9385 -27268.5167 309.8661 -49192.4552 -27037.5836 310.7657 -673.4667 -647.4040 311126.9506 9.5198 8.9751 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 -112.508 -259.114 323.814 -259.114 -476.738 23.0977 323.814 23.0977 -826.263 GPRESSURE: 41000 72.9428 -339.835 217.008 -298.886 -477.047 -60.3334 335.417 -79.6793 -965.148 PRESSAVG: 41000 19.6102 -12.8276 -1.741 -12.8276 -0.814284 -18.1363 -1.741 -18.1363 5.15329 GPRESSAVG: 41000 21.514 -13.4089 -0.121647 -13.282 -2.87 -17.6641 -4.05719 -17.6546 2.67461 TIMING: 41000 CPU: 353.072, 0.00852471/step Wall: 353.072, 0.00852471/step, 0.13971 hours remaining, 3748.363281 MB of memory in use. ENERGY: 41000 1890.9059 10375.4424 6858.6829 73.5237 -68034.2165 -547.4464 0.0000 0.0000 21885.0341 -27498.0738 309.3162 -49383.1079 -27334.1299 309.5147 -471.8361 -456.4176 309079.4778 7.9831 7.1062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 -86.528 -323.654 -74.2754 -323.654 -675.197 -370.634 -74.2754 -370.634 -445.02 GPRESSURE: 41500 -147.088 -156.343 -206.825 -353.127 -577.449 -313.355 -212.856 -292.417 -450.888 PRESSAVG: 41500 -11.087 -110.261 -37.6943 -110.261 -4.92236 -4.73522 -37.6943 -4.73522 10.6846 GPRESSAVG: 41500 -10.8157 -109.796 -40.0857 -109.171 -4.01802 -3.11309 -36.3246 -4.89344 9.82676 TIMING: 41500 CPU: 357.318, 0.0084907/step Wall: 357.318, 0.0084907/step, 0.137974 hours remaining, 3748.363281 MB of memory in use. ENERGY: 41500 1873.6546 10369.2455 6904.6333 88.2843 -67694.3527 -860.5652 0.0000 0.0000 21990.3184 -27328.7818 310.8043 -49319.1001 -27076.9647 309.8511 -402.2485 -391.8084 310448.2005 -1.7749 -1.6690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 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 LDB: ============= START OF LOAD BALANCING ============== 361.103 LDB: ============== END OF LOAD BALANCING =============== 361.103 LDB: =============== DONE WITH MIGRATION ================ 361.104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 361.447 LDB: Largest compute 234 load 0.038517 is 12.9% of average load 0.299002 LDB: Average compute 0.010198 is 3.4% of average load 0.299002 LDB: TIME 361.449 LOAD: AVG 0.299002 MAX 0.325595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 361.452 LOAD: AVG 0.299002 MAX 0.325595 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 361.455 LOAD: AVG 0.299002 MAX 0.315265 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 361.457 LDB: =============== DONE WITH MIGRATION ================ 361.459 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 -537.029 127.227 -221.863 127.227 -222.414 -166.757 -221.863 -166.757 587.853 GPRESSURE: 42000 -481.966 95.3034 -178.746 260.914 21.2474 -262.329 -25.8709 12.8798 416.175 PRESSAVG: 42000 -7.21076 -86.9149 -37.3185 -86.9149 11.9786 58.6747 -37.3185 58.6747 -2.87841 GPRESSAVG: 42000 -6.82652 -86.8055 -37.2616 -86.6698 11.8447 61.3313 -37.4487 58.838 -5.1468 TIMING: 42000 CPU: 361.614, 0.0085938/step Wall: 361.614, 0.0085938/step, 0.138456 hours remaining, 3748.363281 MB of memory in use. ENERGY: 42000 1886.3561 10181.1566 6820.1563 93.6776 -68187.6723 -333.8976 0.0000 0.0000 22071.1161 -27469.1070 311.9463 -49540.2232 -27164.3971 309.7784 -57.1968 -14.8480 311961.6970 0.6298 -0.0429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 715.377 -130.214 10.6547 -130.214 394.369 -300.684 10.6547 -300.684 956.903 GPRESSURE: 42500 618.607 2.23915 -63.4434 -59.8588 494.882 -237.534 -24.0833 -245.113 953.957 PRESSAVG: 42500 -9.41373 -54.7603 8.15882 -54.7603 4.40129 54.7895 8.15882 54.7895 5.57996 GPRESSAVG: 42500 -10.0866 -54.6372 4.729 -52.5971 3.56544 56.0309 10.603 54.4506 6.22422 TIMING: 42500 CPU: 365.876, 0.00852332/step Wall: 365.876, 0.00852332/step, 0.136136 hours remaining, 3748.363281 MB of memory in use. ENERGY: 42500 1792.0053 10345.2527 6823.0441 86.7220 -68029.9704 -479.5359 0.0000 0.0000 21998.9919 -27463.4903 310.9269 -49462.4822 -27234.1339 308.8267 688.8832 689.1486 311073.7191 0.1892 -0.0990 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 275.667 398.55 110.469 398.55 -77.2606 -291.296 110.469 -291.296 -14.4057 GPRESSURE: 43000 209.791 276.648 138.729 157.275 -71.801 -451.745 -20.5083 -233.884 23.6127 PRESSAVG: 43000 5.45711 -32.8533 8.51507 -32.8533 21.3899 29.9939 8.51507 29.9939 -2.26915 GPRESSAVG: 43000 3.4663 -31.153 7.84456 -31.6172 22.9068 29.2709 7.64793 30.7756 -0.99416 TIMING: 43000 CPU: 370.228, 0.00870427/step Wall: 370.228, 0.00870427/step, 0.137818 hours remaining, 3748.363281 MB of memory in use. ENERGY: 43000 1794.8735 10296.9417 6807.5462 83.4981 -67908.7233 -464.3830 0.0000 0.0000 21948.0175 -27442.2294 310.2064 -49390.2469 -27280.5284 309.1951 61.3336 53.8675 310708.1668 8.1926 8.4596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 374.888 LDB: ============== END OF LOAD BALANCING =============== 374.888 LDB: =============== DONE WITH MIGRATION ================ 374.889 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 375.24 LDB: Largest compute 234 load 0.039700 is 13.2% of average load 0.300993 LDB: Average compute 0.010211 is 3.4% of average load 0.300993 LDB: TIME 375.244 LOAD: AVG 0.300993 MAX 0.335517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 375.245 LOAD: AVG 0.300993 MAX 0.335517 PROXIES: TOTAL 1106 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 375.251 LOAD: AVG 0.300993 MAX 0.317486 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 375.253 LDB: =============== DONE WITH MIGRATION ================ 375.255 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -489.23 66.5008 7.66258 66.5008 4.99452 -2.08379 7.66258 -2.08379 356.306 GPRESSURE: 43500 -400.307 39.3743 -36.1245 -247.197 188.646 -91.1024 -19.418 -19.6165 128.879 PRESSAVG: 43500 -5.07953 25.5656 -22.2522 25.5656 -9.73314 -16.7201 -22.2522 -16.7201 20.055 GPRESSAVG: 43500 -4.61619 24.6827 -20.7789 24.6441 -9.85555 -15.9229 -22.8168 -16.11 19.3109 TIMING: 43500 CPU: 374.54, 0.00862313/step Wall: 374.54, 0.00862313/step, 0.135335 hours remaining, 3748.363281 MB of memory in use. ENERGY: 43500 1879.2435 10354.3761 6870.6178 87.4758 -67463.8479 -825.7143 0.0000 0.0000 21940.7906 -27157.0585 310.1043 -49097.8490 -26910.2177 310.0173 -42.6431 -27.5942 311980.4499 1.7474 1.6130 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 REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 -102.021 404.386 140.008 404.386 216.878 189.552 140.008 189.552 338.913 GPRESSURE: 44000 -107.02 220.315 220.836 302.133 232.439 259.156 15.5496 70.9927 420.56 PRESSAVG: 44000 -0.241829 41.5853 -36.0011 41.5853 8.59659 -13.5465 -36.0011 -13.5465 10.1806 GPRESSAVG: 44000 0.335857 42.4735 -35.9671 43.99 8.1085 -11.493 -31.9561 -14.6907 10.8049 TIMING: 44000 CPU: 378.947, 0.00881435/step Wall: 378.947, 0.00881435/step, 0.137112 hours remaining, 3748.363281 MB of memory in use. ENERGY: 44000 1863.0129 10246.9850 6821.8384 76.2338 -67771.3704 -673.9623 0.0000 0.0000 22023.8306 -27413.4320 311.2779 -49437.2626 -27259.9567 310.7479 151.2566 181.9930 310982.2855 6.1784 6.4164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 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 44500 TO 310 KELVIN. PRESSURE: 44500 -667.143 -127.919 -241.261 -127.919 -109.742 163.208 -241.261 163.208 -244.512 GPRESSURE: 44500 -770.552 -212.288 -265.588 -249.541 -32.6419 150.453 -25.3324 67.9272 -132.723 PRESSAVG: 44500 -2.00258 63.2996 38.5031 63.2996 -19.8261 9.63972 38.5031 9.63972 -3.30894 GPRESSAVG: 44500 -2.11698 62.1213 38.5896 62.921 -18.3943 9.591 37.8829 10.575 -3.77011 TIMING: 44500 CPU: 383.225, 0.0085565/step Wall: 383.225, 0.0085565/step, 0.131913 hours remaining, 3748.363281 MB of memory in use. ENERGY: 44500 1848.5119 10380.9994 6899.9293 75.4401 -67885.0999 -509.2060 0.0000 0.0000 21975.0579 -27214.3673 310.5886 -49189.4251 -26999.6699 309.9385 -340.4657 -311.9721 311414.7998 -8.3792 -8.0938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 388.731 LDB: ============== END OF LOAD BALANCING =============== 388.732 LDB: =============== DONE WITH MIGRATION ================ 388.733 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 389.074 LDB: Largest compute 121 load 0.038691 is 13.0% of average load 0.298107 LDB: Average compute 0.010237 is 3.4% of average load 0.298107 LDB: TIME 389.077 LOAD: AVG 0.298107 MAX 0.326239 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 389.079 LOAD: AVG 0.298107 MAX 0.326239 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 389.083 LOAD: AVG 0.298107 MAX 0.314198 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 389.086 LDB: =============== DONE WITH MIGRATION ================ 389.088 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 -203.382 -112.77 -67.9415 -112.77 99.1646 2.96433 -67.9415 2.96433 -258.101 GPRESSURE: 45000 -240.254 -0.296376 -15.3834 -95.6411 168.971 151.188 11.2653 84.4929 -281.328 PRESSAVG: 45000 0.499807 58.0123 -17.9645 58.0123 7.20543 -36.8721 -17.9645 -36.8721 6.98556 GPRESSAVG: 45000 1.85864 56.2686 -19.0176 57.5807 6.60362 -39.6184 -17.2637 -36.5486 6.14055 TIMING: 45000 CPU: 387.545, 0.00864043/step Wall: 387.545, 0.00864043/step, 0.132007 hours remaining, 3748.363281 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 1813.1857 10350.1975 6939.3310 84.6381 -67863.1838 -664.3734 0.0000 0.0000 21973.3892 -27366.8158 310.5650 -49340.2050 -27241.9540 310.4717 -120.7728 -117.5370 310482.1706 4.8969 4.8676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 28.7435 -173.342 -20.6264 -173.342 -85.2688 171.262 -20.6264 171.262 238.805 GPRESSURE: 45500 -56.0259 40.8571 67.7875 -102.269 112.667 24.5638 -144.06 274.162 201.118 PRESSAVG: 45500 -11.1278 19.9638 -27.421 19.9638 -15.1163 -27.1035 -27.421 -27.1035 4.30536 GPRESSAVG: 45500 -8.95437 21.5405 -28.0576 22.5899 -14.7792 -26.3805 -26.2492 -25.381 4.85139 TIMING: 45500 CPU: 391.805, 0.00851913/step Wall: 391.805, 0.00851913/step, 0.12897 hours remaining, 3748.363281 MB of memory in use. ENERGY: 45500 1883.3268 10332.9434 6921.0528 92.4263 -67774.4502 -670.9510 0.0000 0.0000 21944.8015 -27270.8503 310.1610 -49215.6518 -27033.0036 309.5069 60.7600 85.9197 311584.8225 -7.3129 -6.2941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 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 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 -239.482 81.0226 -472.452 81.0226 167.295 -340.398 -472.452 -340.398 -944.314 GPRESSURE: 46000 -207.933 -73.4371 -400.009 -28.2935 85.9165 -317.059 -283.991 -222.961 -831.957 PRESSAVG: 46000 5.20341 27.2186 -45.3406 27.2186 -6.34389 21.2503 -45.3406 21.2503 -9.86948 GPRESSAVG: 46000 4.59247 27.3279 -46.2403 27.4235 -5.974 19.8215 -45.1671 17.197 -10.5978 TIMING: 46000 CPU: 396.112, 0.00861493/step Wall: 396.112, 0.00861493/step, 0.129224 hours remaining, 3748.363281 MB of memory in use. ENERGY: 46000 1844.8226 10229.2688 6845.2720 70.4392 -67776.7584 -532.4081 0.0000 0.0000 21908.0704 -27411.2934 309.6418 -49319.3638 -27238.8237 309.8010 -338.8338 -317.9909 312178.8675 -3.6700 -3.9931 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 -329.42 35.341 329.227 35.341 -285.937 -12.4282 329.227 -12.4282 181.2 GPRESSURE: 46500 -230.338 117.806 221.416 330.326 -285.01 -120.968 209.181 4.90001 31.4463 PRESSAVG: 46500 -6.08586 18.1247 -35.5089 18.1247 0.746326 33.4632 -35.5089 33.4632 0.341893 GPRESSAVG: 46500 -8.11797 17.5355 -35.1937 17.6439 1.53312 33.7218 -36.8017 32.1125 1.204 TIMING: 46500 CPU: 400.389, 0.00855412/step Wall: 400.389, 0.00855412/step, 0.127124 hours remaining, 3748.363281 MB of memory in use. ENERGY: 46500 1910.7888 10296.5688 6909.4217 90.8636 -67815.3006 -487.8531 0.0000 0.0000 21899.2138 -27196.2970 309.5167 -49095.5108 -27029.1378 309.6765 -144.7191 -161.3006 310762.0033 -1.6659 -1.7936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 402.463 LDB: ============== END OF LOAD BALANCING =============== 402.463 LDB: =============== DONE WITH MIGRATION ================ 402.464 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 402.805 LDB: Largest compute 135 load 0.039108 is 13.2% of average load 0.296899 LDB: Average compute 0.010231 is 3.4% of average load 0.296899 LDB: TIME 402.809 LOAD: AVG 0.296899 MAX 0.329491 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 402.811 LOAD: AVG 0.296899 MAX 0.329491 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 402.816 LOAD: AVG 0.296899 MAX 0.312863 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 402.818 LDB: =============== DONE WITH MIGRATION ================ 402.82 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 -197.771 60.0228 359.76 60.0228 692.687 -201.183 359.76 -201.183 350.706 GPRESSURE: 47000 -219.533 224.844 240.524 260.656 753.825 -122.105 437.115 -188.083 389.704 PRESSAVG: 47000 -3.94525 54.8396 14.3716 54.8396 6.22691 -24.7934 14.3716 -24.7934 5.19429 GPRESSAVG: 47000 -4.63975 55.6708 14.6151 53.1665 4.2551 -25.0158 15.7906 -24.3146 5.79978 TIMING: 47000 CPU: 404.749, 0.00871844/step Wall: 404.749, 0.00871844/step, 0.128355 hours remaining, 3748.363281 MB of memory in use. ENERGY: 47000 1855.8397 10427.4154 6884.2843 87.5482 -67639.6054 -788.8742 0.0000 0.0000 21899.2185 -27274.1733 309.5167 -49173.3918 -27156.3986 310.5549 281.8739 307.9985 309917.1935 2.4920 1.8050 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 -380.482 81.5441 286.6 81.5441 -140.105 -187.205 286.6 -187.205 -223.527 GPRESSURE: 47500 -454.134 19.1306 219.966 123.971 -158.66 -293.555 130.362 -138.325 -141.773 PRESSAVG: 47500 5.52637 -1.93363 5.86377 -1.93363 8.93783 0.109492 5.86377 0.109492 -3.2076 GPRESSAVG: 47500 4.73206 -3.34752 6.72028 -0.932995 8.016 -0.752993 4.58852 1.72299 -2.19431 TIMING: 47500 CPU: 409.057, 0.00861737/step Wall: 409.057, 0.00861737/step, 0.12567 hours remaining, 3748.363281 MB of memory in use. ENERGY: 47500 1868.5977 10216.7324 6814.5115 83.3384 -68001.8972 -551.9605 0.0000 0.0000 22032.4834 -27538.1943 311.4002 -49570.6777 -27339.7561 309.3069 -248.0384 -251.5222 310342.3041 3.7522 3.5179 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 4.07409 159.192 -315.831 159.192 -636.265 -285.387 -315.831 -285.387 614.725 GPRESSURE: 48000 -61.5232 143.875 -483.426 182.919 -553.011 -198.601 -182.297 -229.017 619.295 PRESSAVG: 48000 16.3395 41.1053 14.0313 41.1053 -3.11259 46.7462 14.0313 46.7462 -3.72224 GPRESSAVG: 48000 14.8328 41.4686 15.1482 38.8136 -3.70149 46.3459 13.9853 49.9055 -4.94898 TIMING: 48000 CPU: 413.365, 0.00861606/step Wall: 413.365, 0.00861606/step, 0.124454 hours remaining, 3748.363281 MB of memory in use. ENERGY: 48000 1846.8878 10404.9456 6808.0173 92.5094 -67960.8929 -658.5649 0.0000 0.0000 21740.9817 -27726.1160 307.2803 -49467.0977 -27514.8730 308.3346 -5.8222 1.5870 310076.3825 3.1682 2.0608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 416.303 LDB: ============== END OF LOAD BALANCING =============== 416.303 LDB: =============== DONE WITH MIGRATION ================ 416.304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 416.647 LDB: Largest compute 135 load 0.041030 is 13.7% of average load 0.299267 LDB: Average compute 0.010271 is 3.4% of average load 0.299267 LDB: TIME 416.651 LOAD: AVG 0.299267 MAX 0.338046 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 416.652 LOAD: AVG 0.299267 MAX 0.338046 PROXIES: TOTAL 1105 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 416.657 LOAD: AVG 0.299267 MAX 0.31565 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 416.66 LDB: =============== DONE WITH MIGRATION ================ 416.663 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 -517.813 497.943 43.1328 497.943 -111.826 -28.8969 43.1328 -28.8969 140.107 GPRESSURE: 48500 -603.191 448.726 -50.496 444.477 -90.8086 40.4963 -1.42056 84.2667 295.525 PRESSAVG: 48500 -0.788583 -9.57869 -1.91822 -9.57869 -6.15088 -30.9246 -1.91822 -30.9246 14.5547 GPRESSAVG: 48500 -0.848421 -9.64575 -2.06438 -10.062 -6.82489 -31.2809 -2.3744 -29.6417 13.7275 TIMING: 48500 CPU: 417.687, 0.00864254/step Wall: 417.687, 0.00864254/step, 0.123636 hours remaining, 3748.363281 MB of memory in use. ENERGY: 48500 1897.5755 10326.3328 6878.1843 86.3047 -67756.4247 -729.2204 0.0000 0.0000 21884.6117 -27412.6362 309.3103 -49297.2479 -27177.4598 308.6674 -163.1775 -132.8251 309767.4462 2.5384 2.0181 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 -18.1907 131.931 -121.647 131.931 -44.0155 1.26034 -121.647 1.26034 282.376 GPRESSURE: 49000 77.1241 324.877 -79.7592 219.604 -10.9664 3.31299 -325.903 -115.365 263.521 PRESSAVG: 49000 2.2955 59.3454 -15.1264 59.3454 18.8894 13.582 -15.1264 13.582 7.5674 GPRESSAVG: 49000 3.92284 57.2843 -15.4564 60.7677 18.2815 15.4342 -18.4727 12.7678 8.27065 TIMING: 49000 CPU: 421.988, 0.0086032/step Wall: 421.988, 0.0086032/step, 0.121879 hours remaining, 3748.363281 MB of memory in use. ENERGY: 49000 1906.5579 10411.3192 6853.3714 86.7490 -67647.6736 -742.9340 0.0000 0.0000 21850.9589 -27281.6512 308.8346 -49132.6101 -27137.6564 310.0784 73.3898 109.8929 311180.6061 9.5841 10.1583 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 -474.094 231.275 -222.853 231.275 -793.939 -288.06 -222.853 -288.06 -287.776 GPRESSURE: 49500 -421.407 260.034 -16.5838 202.248 -773.93 -175.754 -285.22 -393.677 -332.124 PRESSAVG: 49500 -1.65355 42.5325 6.24257 42.5325 5.40209 -9.21572 6.24257 -9.21572 -0.852545 GPRESSAVG: 49500 -3.02623 41.1763 5.88609 43.1254 5.53755 -9.00202 6.56671 -8.5809 1.48595 TIMING: 49500 CPU: 426.291, 0.00860581/step Wall: 426.291, 0.00860581/step, 0.12072 hours remaining, 3748.363281 MB of memory in use. ENERGY: 49500 1823.3003 10255.1304 6841.8918 91.0375 -67777.7037 -777.4431 0.0000 0.0000 21833.2463 -27710.5406 308.5843 -49543.7868 -27572.7994 309.8645 -518.6033 -509.1536 309973.0638 0.9653 1.3324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 430.07 LDB: ============== END OF LOAD BALANCING =============== 430.07 LDB: =============== DONE WITH MIGRATION ================ 430.071 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 430.413 LDB: Largest compute 234 load 0.037716 is 12.6% of average load 0.298906 LDB: Average compute 0.010234 is 3.4% of average load 0.298906 LDB: TIME 430.416 LOAD: AVG 0.298906 MAX 0.327661 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 430.419 LOAD: AVG 0.298906 MAX 0.327661 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 430.421 LOAD: AVG 0.298906 MAX 0.315152 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 430.423 LDB: =============== DONE WITH MIGRATION ================ 430.425 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 420.278 -309.242 52.8037 -309.242 360.853 66.1048 52.8037 66.1048 61.5555 GPRESSURE: 50000 445.834 -128.08 -104.122 -214.599 271.123 -70.5343 216.404 -113.137 179.661 PRESSAVG: 50000 -2.29663 112.009 -4.47109 112.009 -6.85353 24.3846 -4.47109 24.3846 11.5934 GPRESSAVG: 50000 -3.92315 111.317 -3.4203 110.25 -5.87362 24.5022 -4.1954 22.9609 10.1062 TIMING: 50000 CPU: 430.572, 0.00856073/step Wall: 430.572, 0.00856073/step, 0.118899 hours remaining, 3748.363281 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 1869.0100 10286.3513 6822.7061 74.0091 -67660.7857 -648.8350 0.0000 0.0000 21937.5028 -27320.0414 310.0578 -49257.5442 -27160.4436 308.6992 280.8954 298.8728 310260.1477 0.8144 0.1031 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 -863.442 6.67073 -68.3615 6.67073 -256.964 295.595 -68.3615 295.595 -811.199 GPRESSURE: 50500 -825.533 -36.9349 -98.8342 134.583 -387.559 281.508 -40.9041 242.503 -611.664 PRESSAVG: 50500 6.23645 69.8691 -76.3899 69.8691 2.86641 9.46849 -76.3899 9.46849 -2.03493 GPRESSAVG: 50500 6.44592 67.6259 -76.6896 68.0856 5.21043 8.63129 -75.8695 11.3861 -4.04811 TIMING: 50500 CPU: 434.868, 0.00859265/step Wall: 434.868, 0.00859265/step, 0.118149 hours remaining, 3748.363281 MB of memory in use. ENERGY: 50500 1918.1921 10227.1928 6893.9532 87.0845 -67750.5125 -787.5950 0.0000 0.0000 22030.1689 -27381.5161 311.3675 -49411.6850 -27198.0462 309.9345 -643.8681 -608.2518 308146.8887 2.3560 2.5361 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 568.734 457.18 154.651 457.18 806.908 192.015 154.651 192.015 46.9244 GPRESSURE: 51000 646.752 196.479 126.251 434.309 735.624 274.225 160.65 234.336 17.7989 PRESSAVG: 51000 -29.4358 -10.5188 -74.2488 -10.5188 11.251 -11.3155 -74.2488 -11.3155 14.1949 GPRESSAVG: 51000 -29.677 -8.43301 -78.4554 -11.3999 12.2592 -12.0031 -73.3556 -11.2525 12.6913 TIMING: 51000 CPU: 439.172, 0.0086074/step Wall: 439.172, 0.0086074/step, 0.117156 hours remaining, 3748.363281 MB of memory in use. ENERGY: 51000 1822.4213 10464.2550 6819.5130 70.9037 -67769.5855 -541.7139 0.0000 0.0000 21934.9764 -27199.2300 310.0221 -49134.2064 -27061.5894 311.1603 474.1887 466.7251 308571.7992 -1.3300 -1.5755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 443.819 LDB: ============== END OF LOAD BALANCING =============== 443.819 LDB: =============== DONE WITH MIGRATION ================ 443.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 444.16 LDB: Largest compute 135 load 0.040358 is 13.6% of average load 0.297634 LDB: Average compute 0.010213 is 3.4% of average load 0.297634 LDB: TIME 444.163 LOAD: AVG 0.297634 MAX 0.330364 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 444.165 LOAD: AVG 0.297634 MAX 0.330364 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 444.168 LOAD: AVG 0.297634 MAX 0.313866 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 444.171 LDB: =============== DONE WITH MIGRATION ================ 444.172 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 700.282 -172.401 -591.839 -172.401 1031.21 -14.0958 -591.839 -14.0958 927.773 GPRESSURE: 51500 866.105 61.4453 -572.25 -191.997 982.596 -131.755 -580.218 31.4137 852.203 PRESSAVG: 51500 4.52493 21.8763 -25.2762 21.8763 -10.7563 -37.1172 -25.2762 -37.1172 -13.322 GPRESSAVG: 51500 3.83004 22.4812 -24.2697 20.2487 -10.7859 -36.8234 -26.6446 -34.7198 -12.8702 TIMING: 51500 CPU: 443.48, 0.00861602/step Wall: 443.48, 0.00861602/step, 0.116077 hours remaining, 3748.363281 MB of memory in use. ENERGY: 51500 1814.5284 10304.3922 6890.6224 69.8261 -67815.8286 -595.1711 0.0000 0.0000 22162.9360 -27168.6946 313.2440 -49331.6306 -26982.4536 311.7439 886.4203 900.3013 308864.1647 -6.5178 -6.6087 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 67.2246 52.0429 -78.3251 52.0429 123.993 166.306 -78.3251 166.306 269.867 GPRESSURE: 52000 164.561 88.7627 -110.264 -55.7675 31.6225 182.735 -138.947 139.25 374.627 PRESSAVG: 52000 10.6381 24.7773 -77.7916 24.7773 15.1935 33.5078 -77.7916 33.5078 26.7258 GPRESSAVG: 52000 7.64752 22.6586 -77.9001 24.3995 15.8221 34.4217 -78.3412 34.7272 26.942 TIMING: 52000 CPU: 447.771, 0.00858238/step Wall: 447.771, 0.00858238/step, 0.114432 hours remaining, 3748.363281 MB of memory in use. ENERGY: 52000 1864.8212 10216.0202 6859.1154 92.2454 -67703.3277 -621.3618 0.0000 0.0000 22217.6682 -27074.8191 314.0176 -49292.4873 -26784.5274 311.1412 153.6950 190.2700 310763.5716 17.5191 16.8039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -581.862 58.3617 105.966 58.3617 -219.563 -113.74 105.966 -113.74 225.546 GPRESSURE: 52500 -569.714 78.4221 197.931 85.8583 -129.184 41.6886 159.859 -239.494 252.784 PRESSAVG: 52500 -4.69412 45.8927 -54.9611 45.8927 0.700286 -27.5642 -54.9611 -27.5642 23.9616 GPRESSAVG: 52500 -5.79614 47.1879 -54.0508 44.3915 1.86841 -24.5636 -56.255 -25.6919 24.1854 TIMING: 52500 CPU: 452.042, 0.00854241/step Wall: 452.042, 0.00854241/step, 0.112712 hours remaining, 3748.363281 MB of memory in use. ENERGY: 52500 1859.9128 10447.6970 6892.5631 80.9696 -67675.2978 -827.7696 0.0000 0.0000 22245.9342 -26975.9908 314.4171 -49221.9249 -26696.3325 311.7789 -191.9599 -148.7046 310102.5514 6.6559 6.7526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 457.511 LDB: ============== END OF LOAD BALANCING =============== 457.511 LDB: =============== DONE WITH MIGRATION ================ 457.512 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 457.85 LDB: Largest compute 798 load 0.039273 is 13.2% of average load 0.298190 LDB: Average compute 0.010192 is 3.4% of average load 0.298190 LDB: TIME 457.853 LOAD: AVG 0.29819 MAX 0.323139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 457.855 LOAD: AVG 0.29819 MAX 0.323139 PROXIES: TOTAL 1103 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 457.859 LOAD: AVG 0.29819 MAX 0.314393 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 457.861 LDB: =============== DONE WITH MIGRATION ================ 457.864 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 -218.266 1.62014 124.216 1.62014 501.886 -91.3799 124.216 -91.3799 724.712 GPRESSURE: 53000 -211.654 -138.511 328.583 296.784 579.538 -339.454 -57.1193 -146.53 637.079 PRESSAVG: 53000 -10.7379 75.0008 -44.3634 75.0008 -2.33596 48.6065 -44.3634 48.6065 6.78073 GPRESSAVG: 53000 -10.7548 77.7538 -44.6667 71.7499 -4.32277 47.1346 -45.5731 49.4522 7.1688 TIMING: 53000 CPU: 456.341, 0.00859713/step Wall: 456.341, 0.00859713/step, 0.11224 hours remaining, 3748.363281 MB of memory in use. ENERGY: 53000 1853.7324 10450.3736 6871.9161 80.7857 -67785.7978 -580.2129 0.0000 0.0000 22034.5862 -27074.6166 311.4300 -49109.2029 -26962.5078 312.2280 336.1106 334.9875 311015.4700 -2.0977 -2.6363 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 -551.992 188.268 -183.177 188.268 -763.629 -183.058 -183.177 -183.058 -114.797 GPRESSURE: 53500 -521.95 100.302 -106.844 380.671 -575.728 -85.0146 -285.755 -150.08 -245.702 PRESSAVG: 53500 3.31328 53.4716 -61.8236 53.4716 -3.24212 18.556 -61.8236 18.556 14.0583 GPRESSAVG: 53500 2.61 52.555 -64.4218 53.9256 -0.573219 17.4021 -61.2048 20.0189 13.9639 TIMING: 53500 CPU: 460.654, 0.00862765/step Wall: 460.654, 0.00862765/step, 0.11144 hours remaining, 3748.363281 MB of memory in use. ENERGY: 53500 1845.4939 10320.8348 6935.2177 85.0525 -67986.5481 -499.7535 0.0000 0.0000 21793.9747 -27505.7281 308.0292 -49299.7028 -27455.0389 310.9052 -476.8062 -447.7933 311955.4139 4.7098 5.3336 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 202.065 -220.277 -4.27804 -220.277 1066.53 -247.625 -4.27804 -247.625 548.986 GPRESSURE: 54000 454.77 -98.9767 38.0267 -199.325 985.955 -465.244 4.53963 48.5197 447.327 PRESSAVG: 54000 15.5492 51.1787 42.9196 51.1787 20.2107 41.5589 42.9196 41.5589 10.5505 GPRESSAVG: 54000 16.7058 50.0428 43.0955 50.8662 19.4769 42.0899 42.3771 41.7401 10.5841 TIMING: 54000 CPU: 464.93, 0.0085521/step Wall: 464.93, 0.0085521/step, 0.109277 hours remaining, 3748.363281 MB of memory in use. ENERGY: 54000 1852.3828 10346.8950 6848.5660 88.0874 -68229.0488 -492.9821 0.0000 0.0000 21896.9300 -27689.1697 309.4844 -49586.0996 -27509.2476 308.6786 605.8605 629.3506 310529.1394 15.4368 15.5890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 98.8562 -130.418 33.0495 -130.418 -121.864 64.6321 33.0495 64.6321 286.456 GPRESSURE: 54500 26.9624 78.2891 -113.694 -89.8456 -25.287 7.53204 162.452 130.2 309.838 PRESSAVG: 54500 4.69859 37.6648 21.3772 37.6648 9.9018 7.80867 21.3772 7.80867 8.62445 GPRESSAVG: 54500 3.07899 39.4691 20.9457 39.9447 10.12 7.40744 18.9585 6.37016 7.19851 TIMING: 54500 CPU: 469.207, 0.00855213/step Wall: 469.206, 0.00855213/step, 0.108089 hours remaining, 3748.363281 MB of memory in use. ENERGY: 54500 1836.4052 10362.4629 6894.4224 82.0183 -67879.4374 -691.2801 0.0000 0.0000 21788.8693 -27606.5395 307.9571 -49395.4088 -27458.1754 309.4380 87.8159 103.8379 309732.1668 7.7416 6.7992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 471.292 LDB: ============== END OF LOAD BALANCING =============== 471.293 LDB: =============== DONE WITH MIGRATION ================ 471.293 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 471.634 LDB: Largest compute 2913 load 0.038877 is 13.0% of average load 0.298692 LDB: Average compute 0.010223 is 3.4% of average load 0.298692 LDB: TIME 471.637 LOAD: AVG 0.298692 MAX 0.324805 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.36 MB LDB: TIME 471.639 LOAD: AVG 0.298692 MAX 0.324805 PROXIES: TOTAL 1107 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: TIME 471.643 LOAD: AVG 0.298692 MAX 0.314813 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3748.36 MB LDB: ============== END OF LOAD BALANCING =============== 471.645 LDB: =============== DONE WITH MIGRATION ================ 471.648 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 -382.999 58.1297 42.3964 58.1297 -320.556 381.222 42.3964 381.222 -909.565 GPRESSURE: 55000 -234.822 -45.4988 41.2736 -96.4802 -285.724 576.57 255.845 450.882 -1036.78 PRESSAVG: 55000 4.0718 87.214 51.5339 87.214 -4.90689 9.25639 51.5339 9.25639 20.1907 GPRESSAVG: 55000 1.23812 87.6993 53.8875 87.0408 -3.40072 8.58007 52.0945 7.7122 19.3945 TIMING: 55000 CPU: 473.519, 0.00862495/step Wall: 473.519, 0.00862495/step, 0.107812 hours remaining, 3754.363281 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 1843.2039 10369.2430 6839.5994 96.1748 -67879.8426 -648.1186 0.0000 0.0000 22044.4158 -27335.3243 311.5689 -49379.7401 -27050.0976 308.5786 -537.7066 -519.1086 311039.6913 6.4519 5.7440 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 257.026 -321.148 -16.9923 -321.148 434.02 483.374 -16.9923 483.374 -209.588 GPRESSURE: 55500 339.304 -200.407 58.9926 -175.734 397.142 500.903 -105.098 194.659 -158.678 PRESSAVG: 55500 -4.87793 62.6201 33.9349 62.6201 -0.643359 -12.6062 33.9349 -12.6062 -19.9792 GPRESSAVG: 55500 -6.44707 62.4393 34.3187 63.1335 -2.22279 -12.9435 32.8574 -14.1492 -19.8045 TIMING: 55500 CPU: 477.834, 0.00862937/step Wall: 477.834, 0.00862937/step, 0.106669 hours remaining, 3754.363281 MB of memory in use. ENERGY: 55500 1864.6159 10413.2500 6844.5016 74.1663 -67968.6609 -512.3279 0.0000 0.0000 21846.5159 -27437.9389 308.7718 -49284.4549 -27329.8077 311.4062 160.4860 192.5893 310572.4799 -8.5002 -9.4915 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 -367.481 -49.8372 -72.1201 -49.8372 -57.1712 -126.429 -72.1201 -126.429 -297.191 GPRESSURE: 56000 -240.104 251.359 -274.154 -257.318 -5.22339 27.4077 -35.7553 -103.657 -366.251 PRESSAVG: 56000 3.4165 -12.1074 -47.2872 -12.1074 -2.24438 16.9724 -47.2872 16.9724 -12.4338 GPRESSAVG: 56000 3.90985 -13.2116 -46.9701 -13.803 -3.71162 18.9324 -44.8755 16.9543 -12.7102 TIMING: 56000 CPU: 482.116, 0.00856489/step Wall: 482.116, 0.00856489/step, 0.104682 hours remaining, 3754.363281 MB of memory in use. ENERGY: 56000 1897.9230 10367.9953 6877.5329 78.8932 -67795.5793 -711.0448 0.0000 0.0000 22038.1575 -27246.1222 311.4804 -49284.2797 -26957.3563 310.1359 -240.6141 -203.8592 310877.8297 -3.7539 -4.1707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 485.047 LDB: ============== END OF LOAD BALANCING =============== 485.047 LDB: =============== DONE WITH MIGRATION ================ 485.048 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 485.389 LDB: Largest compute 864 load 0.041309 is 13.8% of average load 0.299796 LDB: Average compute 0.010240 is 3.4% of average load 0.299796 LDB: TIME 485.392 LOAD: AVG 0.299796 MAX 0.327756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.36 MB LDB: TIME 485.395 LOAD: AVG 0.299796 MAX 0.327756 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3754.36 MB LDB: TIME 485.4 LOAD: AVG 0.299796 MAX 0.31625 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3754.36 MB LDB: ============== END OF LOAD BALANCING =============== 485.403 LDB: =============== DONE WITH MIGRATION ================ 485.405 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 766.716 90.6521 -271.3 90.6521 216.441 -146.65 -271.3 -146.65 95.9217 GPRESSURE: 56500 743.891 -14.4478 -247.282 133.285 404.144 66.1008 -244.199 -297.838 22.7478 PRESSAVG: 56500 -3.64971 19.5975 -4.99654 19.5975 -11.1508 23.0492 -4.99654 23.0492 -3.54029 GPRESSAVG: 56500 -3.31096 20.132 -6.64664 21.7549 -11.3944 24.1765 -6.04735 24.7419 -3.75041 TIMING: 56500 CPU: 486.406, 0.00857882/step Wall: 486.406, 0.00857882/step, 0.103661 hours remaining, 3754.363281 MB of memory in use. ENERGY: 56500 1929.7851 10403.5695 6942.1967 77.1594 -68004.3310 -469.3982 0.0000 0.0000 22079.9596 -27041.0589 312.0713 -49121.0185 -26828.4289 311.3897 359.6928 390.2608 310873.2582 -6.1136 -6.1519 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 1149.97 206.977 -199.456 206.977 785.998 84.3186 -199.456 84.3186 579.426 GPRESSURE: 57000 1126.33 167.815 -271.705 94.0591 726.587 116.792 -264.863 214.565 657.844 PRESSAVG: 57000 16.5788 66.889 -14.6964 66.889 1.47492 30.4947 -14.6964 30.4947 19.1747 GPRESSAVG: 57000 18.0812 65.9484 -14.8228 66.3659 1.6728 32.6081 -15.576 28.1248 17.999 TIMING: 57000 CPU: 490.724, 0.00863661/step Wall: 490.724, 0.00863661/step, 0.10316 hours remaining, 3754.363281 MB of memory in use. ENERGY: 57000 1857.8335 10310.6797 6853.7866 95.6855 -68140.0921 -313.4085 0.0000 0.0000 21792.2302 -27543.2851 308.0046 -49335.5153 -27444.2490 311.0026 838.4646 836.9191 309665.0937 12.4095 12.5843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 116.521 345.089 -119.99 345.089 -690.744 -330.63 -119.99 -330.63 -653.309 GPRESSURE: 57500 -5.70786 317.209 -127.034 152.553 -558.064 -337.191 -249.046 -317.973 -569.694 PRESSAVG: 57500 12.6304 84.5196 -52.1742 84.5196 -2.98539 58.0985 -52.1742 58.0985 4.35519 GPRESSAVG: 57500 13.2203 84.7962 -52.6696 84.5166 -2.63908 56.4563 -51.4186 58.789 4.39613 TIMING: 57500 CPU: 495.03, 0.00861248/step Wall: 495.03, 0.00861248/step, 0.101675 hours remaining, 3754.363281 MB of memory in use. ENERGY: 57500 1845.6549 10401.1779 6816.5910 85.3237 -67910.5236 -662.4308 0.0000 0.0000 22321.8874 -27102.3195 315.4906 -49424.2069 -26869.2204 309.8353 -409.1775 -377.8218 310525.9938 4.6667 4.9924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 498.811 LDB: ============== END OF LOAD BALANCING =============== 498.811 LDB: =============== DONE WITH MIGRATION ================ 498.812 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 499.153 LDB: Largest compute 2913 load 0.039509 is 13.3% of average load 0.298053 LDB: Average compute 0.010192 is 3.4% of average load 0.298053 LDB: TIME 499.156 LOAD: AVG 0.298053 MAX 0.325492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.36 MB LDB: TIME 499.159 LOAD: AVG 0.298053 MAX 0.325492 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3754.36 MB LDB: TIME 499.163 LOAD: AVG 0.298053 MAX 0.314308 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3754.36 MB LDB: ============== END OF LOAD BALANCING =============== 499.165 LDB: =============== DONE WITH MIGRATION ================ 499.168 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 -555.949 -307.201 -621.287 -307.201 -162.372 70.7423 -621.287 70.7423 -202.842 GPRESSURE: 58000 -415.934 -359.908 -572.071 -207.469 -252.507 90.1854 -429.931 -21.6296 -184.963 PRESSAVG: 58000 -0.438042 79.2487 26.911 79.2487 -1.55569 37.9164 26.911 37.9164 -1.03145 GPRESSAVG: 58000 -0.563249 81.0732 28.0433 78.1714 -1.9397 38.1458 25.2154 41.0238 -0.955719 TIMING: 58000 CPU: 499.338, 0.00861661/step Wall: 499.338, 0.00861661/step, 0.100527 hours remaining, 3754.363281 MB of memory in use. ENERGY: 58000 1882.7720 10292.1909 6748.9810 83.6351 -67616.8196 -651.8290 0.0000 0.0000 21854.6993 -27406.3703 308.8875 -49261.0697 -27229.0600 309.9742 -307.0542 -284.4679 311680.4748 -1.0084 -1.1529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 305.744 149.744 -249.387 149.744 621.53 249.114 -249.387 249.114 -351.417 GPRESSURE: 58500 318.005 107.979 -284.146 74.829 570.944 126.413 -22.3911 -100.118 -243.772 PRESSAVG: 58500 5.36335 42.5904 -5.30769 42.5904 12.7516 8.04673 -5.30769 8.04673 -3.8654 GPRESSAVG: 58500 6.04627 41.4857 -5.99887 43.0841 12.2245 8.14897 -3.53867 8.76096 -4.2054 TIMING: 58500 CPU: 503.612, 0.00854677/step Wall: 503.612, 0.00854677/step, 0.0985253 hours remaining, 3754.363281 MB of memory in use. ENERGY: 58500 1870.6323 10393.3175 6861.7917 93.7989 -67928.6063 -574.5282 0.0000 0.0000 21833.7146 -27449.8795 308.5909 -49283.5941 -27254.6059 309.1040 191.9524 215.0590 310503.8724 4.7499 4.6884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 78.3299 109.771 0.00580898 109.771 237.257 -231.413 0.0058089 -231.413 -429.059 GPRESSURE: 59000 96.7398 -36.3357 -73.6787 157.679 132.875 -334.768 -152.324 -164.528 -259.216 PRESSAVG: 59000 -1.31387 7.66801 -59.0233 7.66801 5.69648 10.7155 -59.0233 10.7155 -0.0823472 GPRESSAVG: 59000 -1.76993 6.93207 -56.9894 8.08552 5.58075 8.43573 -60.6081 11.1197 2.64109 TIMING: 59000 CPU: 507.926, 0.00862899/step Wall: 507.926, 0.00862899/step, 0.0982746 hours remaining, 3754.363281 MB of memory in use. ENERGY: 59000 1827.4163 10380.4450 6822.7319 72.8869 -67641.1209 -850.6214 0.0000 0.0000 22012.5015 -27375.7607 311.1178 -49388.2621 -27044.3515 309.0393 -37.8240 -9.8670 309917.7588 1.4334 2.1506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 512.581 LDB: ============== END OF LOAD BALANCING =============== 512.581 LDB: =============== DONE WITH MIGRATION ================ 512.583 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 512.93 LDB: Largest compute 864 load 0.040348 is 13.5% of average load 0.298933 LDB: Average compute 0.010215 is 3.4% of average load 0.298933 LDB: TIME 512.933 LOAD: AVG 0.298933 MAX 0.332609 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.36 MB LDB: TIME 512.935 LOAD: AVG 0.298933 MAX 0.332609 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3754.36 MB LDB: TIME 512.938 LOAD: AVG 0.298933 MAX 0.315311 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3754.36 MB LDB: ============== END OF LOAD BALANCING =============== 512.941 LDB: =============== DONE WITH MIGRATION ================ 512.943 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 125.601 123.544 304.245 123.544 409.015 0.436929 304.245 0.436929 252.057 GPRESSURE: 59500 319.743 299.902 461.739 1.41634 174.555 -44.3416 225.206 -140.557 264.456 PRESSAVG: 59500 4.50302 12.8696 -5.59335 12.8696 -6.54628 -62.8609 -5.59335 -62.8609 -2.39679 GPRESSAVG: 59500 2.8904 11.7907 -7.33971 13.9332 -7.1294 -63.2316 -3.76595 -64.8624 -1.91335 TIMING: 59500 CPU: 512.244, 0.00863482/step Wall: 512.244, 0.00863482/step, 0.0971417 hours remaining, 3754.363281 MB of memory in use. ENERGY: 59500 1872.1832 10421.5167 6855.2654 79.2090 -67993.2628 -562.3073 0.0000 0.0000 21845.7588 -27481.6370 308.7611 -49327.3958 -27298.1882 309.2607 262.2244 252.9180 310079.0215 -1.4800 -2.0508 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 -176.965 79.0426 -116.069 79.0426 390.867 -7.75524 -116.069 -7.75524 -310.34 GPRESSURE: 60000 -126.103 33.5705 -18.707 -28.9481 322.803 -169.497 -80.9207 -54.885 -244.189 PRESSAVG: 60000 3.05699 -46.8041 -1.57119 -46.8041 -5.30557 8.21836 -1.57119 8.21836 -0.350631 GPRESSAVG: 60000 2.42713 -47.9771 -3.57281 -44.5835 -4.39064 9.61105 -1.29499 5.89181 1.06293 TIMING: 60000 CPU: 516.558, 0.00862894/step Wall: 516.558, 0.00862894/step, 0.0958772 hours remaining, 3754.363281 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 1895.6055 10373.1873 6835.8942 90.2981 -68066.5728 -525.1902 0.0000 0.0000 21958.4079 -27438.3700 310.3533 -49396.7779 -27258.6228 310.0983 -32.1459 -15.8295 309209.8539 -0.8664 -0.3002 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 295.473 11.3136 -9.4904 11.3136 563.074 -100.042 -9.4904 -100.042 443.925 GPRESSURE: 60500 160.238 -59.7998 -49.393 223.422 565.528 -182.334 -22.9198 -134.941 576.26 PRESSAVG: 60500 -23.4539 19.5977 13.8349 19.5977 -17.6642 -3.98755 13.8349 -3.98755 -4.11697 GPRESSAVG: 60500 -22.8388 19.3296 14.2627 19.1014 -18.381 -2.53376 12.6582 -2.09792 -4.58932 TIMING: 60500 CPU: 520.83, 0.00854395/step Wall: 520.83, 0.00854395/step, 0.0937461 hours remaining, 3754.363281 MB of memory in use. ENERGY: 60500 1898.9993 10408.4973 6814.7456 79.4809 -68190.5400 -442.7787 0.0000 0.0000 21838.5037 -27593.0919 308.6586 -49431.5956 -27544.1824 310.4622 434.1573 434.0086 310147.1686 -15.0784 -15.2697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 526.326 LDB: ============== END OF LOAD BALANCING =============== 526.326 LDB: =============== DONE WITH MIGRATION ================ 526.327 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 526.668 LDB: Largest compute 864 load 0.039372 is 13.2% of average load 0.299011 LDB: Average compute 0.010244 is 3.4% of average load 0.299011 LDB: TIME 526.671 LOAD: AVG 0.299011 MAX 0.330845 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.36 MB LDB: TIME 526.673 LOAD: AVG 0.299011 MAX 0.330845 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3754.36 MB LDB: TIME 526.675 LOAD: AVG 0.299011 MAX 0.31542 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3754.36 MB LDB: ============== END OF LOAD BALANCING =============== 526.678 LDB: =============== DONE WITH MIGRATION ================ 526.68 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 -282.105 204.377 -161.312 204.377 75.4452 77.8729 -161.312 77.8729 -281.461 GPRESSURE: 61000 -275.287 94.2556 -133.339 77.4285 62.6763 -0.164064 -152.241 174.128 -203.878 PRESSAVG: 61000 13.8538 54.3419 12.7962 54.3419 7.07378 7.4044 12.7962 7.4044 3.85064 GPRESSAVG: 61000 12.7643 54.3352 13.0601 51.8853 8.27503 6.68073 14.7614 10.3035 3.1476 TIMING: 61000 CPU: 525.134, 0.00860702/step Wall: 525.134, 0.00860702/step, 0.0932427 hours remaining, 3760.363281 MB of memory in use. ENERGY: 61000 1847.3130 10268.5288 6836.5948 90.6071 -67819.2205 -702.1094 0.0000 0.0000 22033.1373 -27445.1490 311.4095 -49478.2863 -27288.4235 310.2609 -162.7070 -138.8296 311298.3035 8.2594 8.0623 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 866.327 443.714 -121.21 443.714 340.03 -199.221 -121.21 -199.221 289.612 GPRESSURE: 61500 879.764 378.591 -244.856 429.955 409.29 -138.975 -86.5165 -238.376 278.884 PRESSAVG: 61500 5.28057 65.4853 34.9852 65.4853 -5.47054 31.9021 34.9852 31.9021 0.0983942 GPRESSAVG: 61500 6.42715 65.0732 34.786 66.3731 -6.69502 32.1555 36.6097 33.5352 -1.22764 TIMING: 61500 CPU: 529.398, 0.00852857/step Wall: 529.398, 0.00852857/step, 0.0912083 hours remaining, 3760.363281 MB of memory in use. ENERGY: 61500 1870.0442 10450.2774 6843.6668 96.8967 -68045.9424 -507.3817 0.0000 0.0000 22054.7378 -27237.7013 311.7148 -49292.4391 -26915.4841 308.7288 498.6565 522.6462 310056.3632 -0.0305 -0.4985 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 79.0761 -59.4858 -115.398 -59.4858 422.172 -63.4019 -115.398 -63.4019 1278.28 GPRESSURE: 62000 148.914 -155.209 -85.1985 -56.1036 492.695 -257.171 -403.642 -187.447 1147.09 PRESSAVG: 62000 -4.88902 79.3754 -55.2003 79.3754 -1.32471 -16.4153 -55.2003 -16.4153 -6.11927 GPRESSAVG: 62000 -7.5206 79.2205 -53.3349 77.2691 0.48418 -18.2051 -55.2377 -15.4503 -6.95622 TIMING: 62000 CPU: 533.681, 0.00856534/step Wall: 533.681, 0.00856534/step, 0.090412 hours remaining, 3760.363281 MB of memory in use. ENERGY: 62000 1841.1316 10405.2680 6902.0302 90.4077 -68249.4449 -241.0552 0.0000 0.0000 21999.7315 -27251.9311 310.9373 -49251.6626 -27047.1520 310.6311 593.1751 596.2338 310009.7136 -4.1110 -4.6642 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 77.7373 -58.2466 -264.391 -58.2466 152.312 -180.848 -264.391 -180.848 -169.289 GPRESSURE: 62500 202.362 -156.035 -113.94 -228.367 196.315 -182.282 -97.8536 -286.735 -279.64 PRESSAVG: 62500 4.59325 -16.4381 -31.8923 -16.4381 -13.9453 -8.18 -31.8923 -8.18 -5.83763 GPRESSAVG: 62500 6.52977 -13.2302 -30.2835 -16.4327 -14.1289 -8.02421 -32.9166 -8.40004 -3.95242 TIMING: 62500 CPU: 537.969, 0.00857756/step Wall: 537.969, 0.00857756/step, 0.0893496 hours remaining, 3760.363281 MB of memory in use. ENERGY: 62500 1875.5505 10186.0871 6861.5808 94.3923 -68026.4716 -572.0971 0.0000 0.0000 21748.1475 -27832.8104 307.3815 -49580.9580 -27831.6072 310.0057 20.2536 39.6790 310346.5833 -5.0632 -3.8505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 540.048 LDB: ============== END OF LOAD BALANCING =============== 540.049 LDB: =============== DONE WITH MIGRATION ================ 540.049 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 540.39 LDB: Largest compute 3217 load 0.040115 is 13.4% of average load 0.299367 LDB: Average compute 0.010233 is 3.4% of average load 0.299367 LDB: TIME 540.393 LOAD: AVG 0.299367 MAX 0.322913 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.36 MB LDB: TIME 540.395 LOAD: AVG 0.299367 MAX 0.322913 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: TIME 540.398 LOAD: AVG 0.299367 MAX 0.315666 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: ============== END OF LOAD BALANCING =============== 540.401 LDB: =============== DONE WITH MIGRATION ================ 540.403 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 -1205.49 -236.626 296.067 -236.626 349.733 -59.8975 296.067 -59.8975 -612.699 GPRESSURE: 63000 -1024.03 -159.802 260.113 -34.596 211.28 -124.229 188.135 -95.2219 -553.324 PRESSAVG: 63000 -1.62255 -9.58353 -66.2789 -9.58353 0.757184 -1.2789 -66.2789 -1.2789 -7.44828 GPRESSAVG: 63000 -1.25323 -9.88402 -67.1886 -8.75963 3.29138 -0.285363 -67.3681 -0.580239 -10.1588 TIMING: 63000 CPU: 542.268, 0.00859829/step Wall: 542.268, 0.00859829/step, 0.0883713 hours remaining, 3760.363281 MB of memory in use. ENERGY: 63000 1865.0533 10483.2878 6873.0583 88.0327 -67910.3535 -701.2674 0.0000 0.0000 21805.3595 -27496.8292 308.1901 -49302.1887 -27394.5362 310.1024 -489.4860 -455.3570 310921.0009 -2.7712 -2.7069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 -269.958 -202.986 16.6363 -202.986 -74.5037 111.085 16.6363 111.085 -412.834 GPRESSURE: 63500 -261.712 -231.855 -66.6026 -60.4487 -17.2879 -36.4029 149.084 367.887 -468.542 PRESSAVG: 63500 7.50193 11.5655 -32.9409 11.5655 6.31337 -12.8497 -32.9409 -12.8497 -12.9264 GPRESSAVG: 63500 7.26912 11.5939 -31.3431 12.695 5.91627 -13.0155 -32.9818 -11.4049 -13.4197 TIMING: 63500 CPU: 546.559, 0.00858059/step Wall: 546.559, 0.00858059/step, 0.0869977 hours remaining, 3760.363281 MB of memory in use. ENERGY: 63500 1919.0837 10437.5924 6903.9754 88.7081 -67825.7673 -771.9869 0.0000 0.0000 22024.2042 -27224.1905 311.2832 -49248.3947 -27081.0502 310.3117 -252.4320 -249.1807 310609.9750 0.2963 -0.0781 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 -47.0634 -249.203 -185.625 -249.203 -771.324 43.976 -185.625 43.976 -442.619 GPRESSURE: 64000 -45.517 -168.644 -62.9521 -171.187 -785.748 147.312 -427.813 3.31741 -365.075 PRESSAVG: 64000 10.698 -57.658 -15.317 -57.658 -7.37956 -31.2189 -15.317 -31.2189 15.9159 GPRESSAVG: 64000 12.5591 -58.2972 -15.0801 -57.5806 -7.38494 -31.63 -18.404 -33.4414 16.5761 TIMING: 64000 CPU: 550.938, 0.00875818/step Wall: 550.938, 0.00875818/step, 0.0875818 hours remaining, 3760.363281 MB of memory in use. ENERGY: 64000 1880.5986 10337.1689 6875.6274 88.2832 -67942.3225 -551.3546 0.0000 0.0000 21776.5081 -27535.4907 307.7824 -49311.9989 -27448.9895 311.1360 -420.3357 -398.7801 311010.8477 6.4114 7.2501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 553.864 LDB: ============== END OF LOAD BALANCING =============== 553.864 LDB: =============== DONE WITH MIGRATION ================ 553.865 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 554.209 LDB: Largest compute 3217 load 0.038919 is 13.1% of average load 0.297618 LDB: Average compute 0.010196 is 3.4% of average load 0.297618 LDB: TIME 554.212 LOAD: AVG 0.297618 MAX 0.331731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.36 MB LDB: TIME 554.215 LOAD: AVG 0.297618 MAX 0.331731 PROXIES: TOTAL 1109 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: TIME 554.219 LOAD: AVG 0.297618 MAX 0.313948 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: ============== END OF LOAD BALANCING =============== 554.221 LDB: =============== DONE WITH MIGRATION ================ 554.224 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -66.0057 -193.094 729.832 -193.094 -765.221 -257.583 729.832 -257.583 -338.824 GPRESSURE: 64500 4.92796 -143.506 634.062 -244.151 -695.394 -175.808 521.075 -202.762 -447.101 PRESSAVG: 64500 0.3714 -59.326 20.0554 -59.326 2.96061 0.95636 20.0554 0.95636 21.2539 GPRESSAVG: 64500 0.975689 -63.1076 20.2694 -58.1403 3.60161 0.292478 18.883 1.78406 22.4538 TIMING: 64500 CPU: 555.215, 0.00855361/step Wall: 555.215, 0.00855361/step, 0.0843481 hours remaining, 3760.363281 MB of memory in use. ENERGY: 64500 1839.1418 10295.7601 6779.4260 73.6028 -67792.1014 -596.3343 0.0000 0.0000 21824.9256 -27575.5793 308.4667 -49400.5049 -27431.7581 309.1358 -390.0170 -379.1890 311539.8779 8.1953 9.0104 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 481.31 140.16 -282.826 140.16 -130.94 34.112 -282.826 34.112 -312.208 GPRESSURE: 65000 509.109 94.2089 -179.931 276.194 -39.7493 -154.453 -236.215 122.14 -357.903 PRESSAVG: 65000 1.83608 -13.7419 9.48801 -13.7419 -12.0626 -30.274 9.48801 -30.274 1.14136 GPRESSAVG: 65000 2.7962 -14.8741 7.78055 -15.1573 -14.2889 -29.177 9.30735 -32.9797 2.7711 TIMING: 65000 CPU: 559.539, 0.00864788/step Wall: 559.539, 0.00864788/step, 0.0840766 hours remaining, 3760.363281 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 1926.7186 10329.2161 6837.1102 86.2870 -67973.6151 -529.9529 0.0000 0.0000 21895.7188 -27428.5173 309.4673 -49324.2361 -27266.6237 310.1142 12.7206 37.1523 309085.2381 -3.0284 -2.9072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 489.584 90.4645 -142.023 90.4645 217.645 -110.608 -142.023 -110.608 1401.79 GPRESSURE: 65500 537.552 -64.4128 -134.967 51.1491 386.802 -255.275 -124.68 -110.083 1331.46 PRESSAVG: 65500 -11.5625 -11.8142 -6.49701 -11.8142 4.46768 -25.2887 -6.49701 -25.2887 -5.6524 GPRESSAVG: 65500 -12.2578 -10.8641 -7.30287 -13.2714 3.77122 -25.447 -3.75463 -25.5547 -5.89257 TIMING: 65500 CPU: 563.823, 0.00856938/step Wall: 563.823, 0.00856938/step, 0.0821232 hours remaining, 3760.363281 MB of memory in use. ENERGY: 65500 1809.9263 10323.5834 6869.7257 84.3904 -67883.0048 -514.3042 0.0000 0.0000 21563.3218 -27746.3613 304.7693 -49309.6832 -27690.8028 309.7661 703.0076 751.9396 309310.2626 -4.2491 -4.7931 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 ============== 567.609 LDB: ============== END OF LOAD BALANCING =============== 567.609 LDB: =============== DONE WITH MIGRATION ================ 567.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 567.955 LDB: Largest compute 135 load 0.042821 is 14.2% of average load 0.300617 LDB: Average compute 0.010231 is 3.4% of average load 0.300617 LDB: TIME 567.959 LOAD: AVG 0.300617 MAX 0.324424 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.36 MB LDB: TIME 567.961 LOAD: AVG 0.300617 MAX 0.324424 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: TIME 567.963 LOAD: AVG 0.300617 MAX 0.317052 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: ============== END OF LOAD BALANCING =============== 567.965 LDB: =============== DONE WITH MIGRATION ================ 567.967 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 -171.608 -319.132 -86.3984 -319.132 494.438 -173.465 -86.3984 -173.465 1423.26 GPRESSURE: 66000 -87.5159 -223.142 26.67 -265.512 679.65 -167.659 -159.732 -84.8843 1180.76 PRESSAVG: 66000 5.01887 -86.0517 15.6949 -86.0517 9.59814 -10.4458 15.6949 -10.4458 -10.3183 GPRESSAVG: 66000 3.17332 -84.6161 17.4541 -85.3318 11.4616 -8.89952 15.0722 -13.4932 -11.2092 TIMING: 66000 CPU: 568.115, 0.00858389/step Wall: 568.115, 0.00858389/step, 0.0810701 hours remaining, 3760.363281 MB of memory in use. ENERGY: 66000 1829.4756 10265.0517 6848.0138 74.7782 -68011.2223 -506.0864 0.0000 0.0000 21933.5629 -27566.4265 310.0021 -49499.9894 -27452.7317 309.5834 582.0295 590.9650 310021.1428 1.4329 1.1419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -436.229 67.108 -19.8308 67.108 -755.895 230.074 -19.8308 230.074 160.808 GPRESSURE: 66500 -376.298 -110.3 83.4816 35.0623 -758.501 225.969 -95.1396 159.9 167.499 PRESSAVG: 66500 -2.38552 -64.2276 -59.0994 -64.2276 -6.65064 -5.82954 -59.0994 -5.82954 -2.41823 GPRESSAVG: 66500 -1.19943 -64.9151 -58.3591 -62.5764 -10.0766 -5.44115 -58.8321 -4.00096 -1.22761 TIMING: 66500 CPU: 572.387, 0.00854385/step Wall: 572.387, 0.00854385/step, 0.0795053 hours remaining, 3760.363281 MB of memory in use. ENERGY: 66500 1892.4434 10263.2253 6848.5991 71.4273 -67595.4350 -832.8810 0.0000 0.0000 21915.8716 -27436.7492 309.7521 -49352.6208 -27219.1174 308.6388 -343.7718 -322.4333 311570.5231 -3.8181 -4.1679 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 764.56 -197.179 78.799 -197.179 901.309 169.886 78.799 169.886 757.417 GPRESSURE: 67000 685.666 -264.667 82.2053 -225.538 1145.29 113.165 79.1427 94.7049 640.878 PRESSAVG: 67000 10.4331 -103.475 -38.3261 -103.475 3.65232 20.2775 -38.3261 20.2775 -10.4177 GPRESSAVG: 67000 8.57898 -101.14 -39.1369 -105.118 4.53459 22.3163 -38.8674 18.9452 -9.9958 TIMING: 67000 CPU: 579.002, 0.0132293/step Wall: 579.002, 0.0132293/step, 0.121268 hours remaining, 3760.363281 MB of memory in use. ENERGY: 67000 1847.7798 10237.8638 6893.4130 94.4740 -67822.0816 -366.0386 0.0000 0.0000 21958.7317 -27155.8580 310.3579 -49114.5896 -26928.0911 309.1758 807.7623 823.9441 310930.0417 1.2226 1.0393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 583.636 LDB: ============== END OF LOAD BALANCING =============== 583.636 LDB: =============== DONE WITH MIGRATION ================ 583.637 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 583.973 LDB: Largest compute 146 load 0.040272 is 13.6% of average load 0.296597 LDB: Average compute 0.010139 is 3.4% of average load 0.296597 LDB: TIME 583.976 LOAD: AVG 0.296597 MAX 0.326068 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.36 MB LDB: TIME 583.979 LOAD: AVG 0.296597 MAX 0.326068 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: TIME 583.982 LOAD: AVG 0.296597 MAX 0.3127 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: ============== END OF LOAD BALANCING =============== 583.984 LDB: =============== DONE WITH MIGRATION ================ 583.987 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 834.382 86.2692 196.623 86.2692 913.975 -97.2166 196.623 -97.2166 387.105 GPRESSURE: 67500 729.234 125.089 142.765 113.53 919.67 -180.488 136.53 -105.324 483.11 PRESSAVG: 67500 -1.74251 -14.9024 -8.49998 -14.9024 1.8308 34.1805 -8.49998 34.1805 -3.02796 GPRESSAVG: 67500 -3.29498 -15.6537 -7.2995 -16.5312 1.31353 35.2688 -8.5751 32.9365 -3.61979 TIMING: 67500 CPU: 583.278, 0.00855167/step Wall: 583.278, 0.00855167/step, 0.0772026 hours remaining, 3760.363281 MB of memory in use. ENERGY: 67500 1797.2387 10321.8295 6841.9767 90.9557 -67618.5451 -593.2689 0.0000 0.0000 21940.2022 -27219.6112 310.0960 -49159.8133 -27095.8345 310.5214 711.8210 710.6714 311824.1028 -0.9799 -1.8671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES 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 -1027.5 137.069 342.359 137.069 -591.262 176.69 342.359 176.69 -701.359 GPRESSURE: 68000 -886.241 240.719 235.521 117.076 -653.896 107.247 210.743 -15.681 -704.096 PRESSAVG: 68000 -7.81356 -12.6893 8.49641 -12.6893 2.38611 10.5572 8.49641 10.5572 -7.02285 GPRESSAVG: 68000 -9.59831 -13.4107 7.17432 -13.3181 3.09617 10.7966 11.1084 9.89131 -6.66142 TIMING: 68000 CPU: 587.542, 0.00852902/step Wall: 587.542, 0.00852902/step, 0.0758135 hours remaining, 3760.363281 MB of memory in use. ENERGY: 68000 1829.8440 10284.9702 6904.0923 86.6627 -67468.6749 -797.1013 0.0000 0.0000 21897.4980 -27262.7091 309.4924 -49160.2071 -27138.4924 310.9265 -773.3724 -748.0779 311798.6903 -4.1501 -4.3879 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 173.629 68.3219 -99.9284 68.3219 -14.8699 -281.271 -99.9284 -281.271 -412.631 GPRESSURE: 68500 75.8776 -25.5798 -85.6511 96.5713 29.0537 -202.203 -181.058 -145.533 -244.048 PRESSAVG: 68500 -2.7327 1.94075 -32.8743 1.94075 25.3453 44.8963 -32.8743 44.8963 7.01626 GPRESSAVG: 68500 -4.14954 2.09222 -29.7049 1.28507 24.0174 45.3832 -33.3612 45.0808 7.49396 TIMING: 68500 CPU: 591.812, 0.00853983/step Wall: 591.812, 0.00853983/step, 0.0747235 hours remaining, 3760.363281 MB of memory in use. ENERGY: 68500 1817.7101 10307.0371 6857.1161 86.3814 -67719.0557 -693.2458 0.0000 0.0000 21885.9186 -27458.1381 309.3287 -49344.0567 -27278.6746 310.0570 -84.6239 -46.3721 310804.8334 9.8763 9.1206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 597.307 LDB: ============== END OF LOAD BALANCING =============== 597.307 LDB: =============== DONE WITH MIGRATION ================ 597.308 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 597.651 LDB: Largest compute 135 load 0.040619 is 13.6% of average load 0.298557 LDB: Average compute 0.010206 is 3.4% of average load 0.298557 LDB: TIME 597.653 LOAD: AVG 0.298557 MAX 0.327048 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.36 MB LDB: TIME 597.656 LOAD: AVG 0.298557 MAX 0.327048 PROXIES: TOTAL 1110 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: TIME 597.663 LOAD: AVG 0.298557 MAX 0.314721 PROXIES: TOTAL 1111 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3760.36 MB LDB: ============== END OF LOAD BALANCING =============== 597.665 LDB: =============== DONE WITH MIGRATION ================ 597.667 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 -367.261 12.7258 -22.9456 12.7258 -549.206 -156.449 -22.9456 -156.449 410.423 GPRESSURE: 69000 -190.656 -30.9543 33.4744 -24.9246 -610.019 -119.363 -286.5 -47.7503 383.162 PRESSAVG: 69000 11.7716 13.3625 4.4955 13.3625 -8.21589 91.5114 4.4955 91.5114 3.21817 GPRESSAVG: 69000 11.0803 14.5268 2.18871 11.9652 -8.59315 90.1437 5.82528 92.6854 4.22222 TIMING: 69000 CPU: 596.116, 0.00860717/step Wall: 596.116, 0.00860717/step, 0.0741173 hours remaining, 3760.363281 MB of memory in use. ENERGY: 69000 1851.2801 10391.0626 6866.5461 86.7298 -67535.3241 -657.6674 0.0000 0.0000 21759.5433 -27237.8295 307.5426 -48997.3729 -27054.5036 309.0504 -168.6814 -139.1711 312840.4792 2.2580 2.2364 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 -483.609 -106.833 -298.717 -106.833 106.89 49.3213 -298.717 49.3213 -344.073 GPRESSURE: 69500 -371.542 -219.449 -200.295 -224.566 92.2276 29.7577 -183.541 226.191 -426.898 PRESSAVG: 69500 -8.04809 -25.5587 -58.8475 -25.5587 17.9676 28.8584 -58.8475 28.8584 5.25299 GPRESSAVG: 69500 -8.55004 -24.7448 -58.4209 -24.7822 18.9498 27.5506 -57.0905 28.3555 4.02228 TIMING: 69500 CPU: 600.603, 0.00897429/step Wall: 600.603, 0.00897429/step, 0.0760322 hours remaining, 3766.363281 MB of memory in use. ENERGY: 69500 1870.5268 10289.6159 6839.8041 96.5075 -67938.1411 -569.7942 0.0000 0.0000 21800.2760 -27611.2051 308.1183 -49411.4811 -27640.6899 310.9536 -240.2639 -235.4044 310464.8814 5.0575 4.8073 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 408.245 7.27557 -473.835 7.27557 124.299 30.0795 -473.835 30.0795 596.678 GPRESSURE: 70000 452.996 51.3757 -400.175 -13.0362 163.309 82.2321 -389.955 18.8958 601.123 PRESSAVG: 70000 1.38115 70.9248 -84.3517 70.9248 -1.09032 -5.4036 -84.3517 -5.4036 -8.53036 GPRESSAVG: 70000 0.16836 72.173 -83.122 71.1857 0.688828 -6.11293 -84.1008 -2.43327 -8.89068 TIMING: 70000 CPU: 604.862, 0.00851765/step Wall: 604.862, 0.00851765/step, 0.0709804 hours remaining, 3766.363281 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 1766.7908 10254.0671 6886.0115 76.8713 -67999.0184 -500.4562 0.0000 0.0000 21997.4661 -27518.2679 310.9053 -49515.7340 -27340.1160 308.0853 376.4071 405.8095 310670.0531 -2.7465 -2.6778 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 -155.187 373.287 130.076 373.287 -577.476 134.42 130.076 134.42 -113.019 GPRESSURE: 70500 -52.9506 295.919 102.415 362.528 -476.257 195.016 108.403 95.3058 -167.758 PRESSAVG: 70500 -4.38674 44.1116 -71.3114 44.1116 4.11667 -42.5718 -71.3114 -42.5718 24.8521 GPRESSAVG: 70500 -2.60741 44.9332 -70.3038 42.69 3.68532 -41.1207 -70.7506 -44.6712 22.9272 TIMING: 70500 CPU: 609.114, 0.00850413/step Wall: 609.114, 0.00850413/step, 0.0696866 hours remaining, 3766.363281 MB of memory in use. ENERGY: 70500 1853.2645 10249.6829 6906.8129 81.6500 -67883.4165 -635.9115 0.0000 0.0000 21740.6955 -27687.2223 307.2762 -49427.9178 -27478.0978 308.0627 -281.8940 -232.3217 310983.8175 8.1940 8.0017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 611.23 LDB: ============== END OF LOAD BALANCING =============== 611.23 LDB: =============== DONE WITH MIGRATION ================ 611.231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 611.571 LDB: Largest compute 146 load 0.040204 is 13.4% of average load 0.299282 LDB: Average compute 0.010210 is 3.4% of average load 0.299282 LDB: TIME 611.574 LOAD: AVG 0.299282 MAX 0.323208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.36 MB LDB: TIME 611.576 LOAD: AVG 0.299282 MAX 0.323208 PROXIES: TOTAL 1111 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3766.36 MB LDB: TIME 611.58 LOAD: AVG 0.299282 MAX 0.315667 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3766.36 MB LDB: ============== END OF LOAD BALANCING =============== 611.583 LDB: =============== DONE WITH MIGRATION ================ 611.585 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 -600.376 150.659 -15.2674 150.659 409.95 -118.304 -15.2674 -118.304 306.181 GPRESSURE: 71000 -434.953 413.899 -30.5784 226.063 374.967 13.3773 69.9934 -17.1442 301.233 PRESSAVG: 71000 -0.643037 30.5481 -31.938 30.5481 21.1799 18.0332 -31.938 18.0332 -3.83923 GPRESSAVG: 71000 0.117796 31.072 -32.6863 29.9989 20.7595 18.2961 -30.3772 18.5568 -2.14541 TIMING: 71000 CPU: 613.432, 0.00863621/step Wall: 613.432, 0.00863621/step, 0.0695695 hours remaining, 3772.363281 MB of memory in use. ENERGY: 71000 1842.2143 10336.0206 6832.0761 74.2104 -67628.3855 -664.5344 0.0000 0.0000 21962.0308 -27246.3677 310.4045 -49208.3984 -27096.9860 308.5805 38.5848 80.4156 310855.3366 5.5659 6.2440 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 208.932 71.4219 397.178 71.4219 382.531 -134.337 397.178 -134.337 384.885 GPRESSURE: 71500 243.285 114.271 347.925 187.552 460.299 -243.132 281.352 -74.4612 359.716 PRESSAVG: 71500 -11.1699 40.7236 -5.49299 40.7236 10.1769 12.7734 -5.49299 12.7734 -12.4321 GPRESSAVG: 71500 -11.5138 39.3155 -6.47962 42.5192 10.394 13.2662 -5.39436 11.9379 -9.1702 TIMING: 71500 CPU: 617.703, 0.00854197/step Wall: 617.703, 0.00854197/step, 0.0676239 hours remaining, 3772.363281 MB of memory in use. ENERGY: 71500 1895.7867 10265.7747 6897.9912 77.6960 -67776.5520 -430.4862 0.0000 0.0000 21966.2934 -27103.4963 310.4647 -49069.7897 -26978.8861 310.4306 325.4494 354.4332 310416.5165 -4.4750 -3.4300 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 137.256 -144.28 100.141 -144.28 124.264 203.126 100.141 203.126 340.705 GPRESSURE: 72000 31.0725 -57.121 49.6375 -163.212 126.213 239.982 203.334 246.887 494.148 PRESSAVG: 72000 3.17673 46.2589 19.5061 46.2589 13.0451 -2.10644 19.5061 -2.10644 28.2223 GPRESSAVG: 72000 4.9237 44.9096 19.9742 49.3945 10.733 -0.658796 18.2808 -5.16184 26.7153 TIMING: 72000 CPU: 621.982, 0.00855755/step Wall: 621.982, 0.00855755/step, 0.0665587 hours remaining, 3772.363281 MB of memory in use. ENERGY: 72000 1877.6337 10408.6829 6887.3358 100.5710 -67497.8876 -780.9938 0.0000 0.0000 21983.8843 -27020.7738 310.7134 -49004.6580 -26891.6254 311.0839 200.7418 217.1446 310428.8093 14.8147 14.1240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 624.909 LDB: ============== END OF LOAD BALANCING =============== 624.909 LDB: =============== DONE WITH MIGRATION ================ 624.911 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 625.251 LDB: Largest compute 146 load 0.040450 is 13.5% of average load 0.299220 LDB: Average compute 0.010222 is 3.4% of average load 0.299220 LDB: TIME 625.253 LOAD: AVG 0.29922 MAX 0.325309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 625.256 LOAD: AVG 0.29922 MAX 0.325309 PROXIES: TOTAL 1113 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3772.36 MB LDB: TIME 625.26 LOAD: AVG 0.29922 MAX 0.315278 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 625.262 LDB: =============== DONE WITH MIGRATION ================ 625.265 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -92.6413 122.596 -45.8002 122.596 -54.287 5.17856 -45.8002 5.17856 13.2188 GPRESSURE: 72500 -12.0511 164.383 -77.1388 95.1285 -100.322 143.909 -240.327 74.405 69.9778 PRESSAVG: 72500 -17.8306 44.3002 -34.4854 44.3002 6.51763 49.1236 -34.4854 49.1236 7.38748 GPRESSAVG: 72500 -18.4882 45.5607 -32.4048 42.9964 6.26188 49.0662 -35.7075 49.8299 7.97936 TIMING: 72500 CPU: 626.275, 0.00858719/step Wall: 626.275, 0.00858719/step, 0.0655966 hours remaining, 3772.363281 MB of memory in use. ENERGY: 72500 1896.0018 10313.3652 6783.2407 87.9574 -67822.1134 -556.3587 0.0000 0.0000 21896.0307 -27401.8764 309.4717 -49297.9071 -27283.4506 310.7983 -44.5699 -14.1318 311706.0214 -1.3085 -1.4157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 -336.181 306.183 302.858 306.183 -181.845 -217.557 302.858 -217.557 -647.826 GPRESSURE: 73000 -372.278 240.438 398.588 276.912 -194.632 -96.6386 199.809 -253.846 -611.596 PRESSAVG: 73000 18.203 4.27277 -7.58824 4.27277 -7.53277 8.86083 -7.58824 8.86083 -7.21282 GPRESSAVG: 73000 17.4215 3.4852 -7.01493 6.22764 -8.79094 9.76012 -7.87543 9.3933 -6.21192 TIMING: 73000 CPU: 630.53, 0.00850879/step Wall: 630.53, 0.00850879/step, 0.063816 hours remaining, 3772.363281 MB of memory in use. ENERGY: 73000 1839.0123 10311.9904 6862.9745 83.9731 -67587.3979 -750.0561 0.0000 0.0000 21742.0560 -27497.4477 307.2954 -49239.5037 -27449.7913 310.1895 -388.6172 -392.8357 312218.1692 1.1525 0.8062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 205.817 -167.819 59.6947 -167.819 301.811 -310.64 59.6947 -310.64 -536.429 GPRESSURE: 73500 217.497 -36.6039 -124.778 -56.443 171.173 -284.632 99.2602 -230.569 -409.066 PRESSAVG: 73500 3.69209 65.2456 -42.5637 65.2456 -1.79752 16.2725 -42.5637 16.2725 4.57753 GPRESSAVG: 73500 2.53443 63.3271 -43.5915 67.0584 -2.457 14.2241 -43.2045 17.6313 5.97866 TIMING: 73500 CPU: 634.781, 0.00850342/step Wall: 634.781, 0.00850342/step, 0.0625946 hours remaining, 3772.363281 MB of memory in use. ENERGY: 73500 1838.9226 10371.4118 6843.8127 83.0552 -67771.3616 -670.1856 0.0000 0.0000 21884.6014 -27419.7435 309.3101 -49304.3449 -27316.0778 310.5908 -9.6004 -6.7989 310990.2951 2.1574 2.0187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 638.585 LDB: ============== END OF LOAD BALANCING =============== 638.586 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 638.587 LDB: ============= START OF LOAD BALANCING ============== 638.929 LDB: Largest compute 135 load 0.039923 is 13.3% of average load 0.299686 LDB: Average compute 0.010186 is 3.4% of average load 0.299686 LDB: TIME 638.932 LOAD: AVG 0.299686 MAX 0.325065 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 638.935 LOAD: AVG 0.299686 MAX 0.325065 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 638.939 LOAD: AVG 0.299686 MAX 0.3159 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 638.941 LDB: =============== DONE WITH MIGRATION ================ 638.943 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 409.549 143.357 269.021 143.357 -218.698 -196.769 269.021 -196.769 503.94 GPRESSURE: 74000 366.952 113.994 192.719 263.353 -135.391 -150.888 344.088 -124.706 537.964 PRESSAVG: 74000 -3.92008 85.1185 -7.14246 85.1185 5.16023 -48.1706 -7.14246 -48.1706 -0.601045 GPRESSAVG: 74000 -4.81964 85.0029 -4.36303 85.1517 4.97993 -48.3961 -6.78672 -48.0908 -1.3423 TIMING: 74000 CPU: 639.091, 0.00861965/step Wall: 639.091, 0.00861965/step, 0.062253 hours remaining, 3772.363281 MB of memory in use. ENERGY: 74000 1834.4562 10260.7647 6850.0844 84.6352 -67870.2960 -522.4289 0.0000 0.0000 21884.0479 -27478.7365 309.3023 -49362.7843 -27249.7206 309.7375 231.5973 256.5083 310867.9874 0.2130 -0.3940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 -226.767 -169.065 -95.8968 -169.065 -396 55.692 -95.8968 55.692 -198.121 GPRESSURE: 74500 -108.465 -199.497 -65.488 -103.089 -469.971 184.72 -73.8985 281.676 -213.5 PRESSAVG: 74500 -0.343061 58.5746 21.8133 58.5746 -5.57412 -98.8378 21.8133 -98.8378 -2.038 GPRESSAVG: 74500 0.0295945 59.9895 20.088 55.9675 -5.80788 -99.7751 21.4271 -99.058 -1.25286 TIMING: 74500 CPU: 643.367, 0.00855277/step Wall: 643.367, 0.00855277/step, 0.0605821 hours remaining, 3772.363281 MB of memory in use. ENERGY: 74500 1897.6348 10350.6405 6815.1172 96.0612 -67519.8552 -769.8216 0.0000 0.0000 21974.9418 -27155.2814 310.5870 -49130.2231 -26886.3412 309.9382 -273.6294 -263.9789 311160.2829 -2.6517 -2.3437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 -64.2047 152.127 185.833 152.127 -100.326 -45.6523 185.833 -45.6523 494.744 GPRESSURE: 75000 -30.6764 131.427 107.262 351.771 -143.872 -72.9938 200.676 155.498 557.649 PRESSAVG: 75000 23.6507 109.73 -81.7101 109.73 4.88264 1.47366 -81.7101 1.47366 -2.43615 GPRESSAVG: 75000 23.2883 108.782 -80.5549 109.055 5.31915 0.575007 -80.8763 4.94456 -0.359733 TIMING: 75000 CPU: 647.683, 0.00863108/step Wall: 647.683, 0.00863108/step, 0.0599381 hours remaining, 3772.363281 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 1895.7152 10463.1826 6888.1657 85.4532 -67631.5981 -772.8406 0.0000 0.0000 22092.1546 -26979.7673 312.2436 -49071.9219 -26727.5678 310.5430 110.0711 127.7001 311191.2361 8.6991 9.4159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 652.332 LDB: ============== END OF LOAD BALANCING =============== 652.333 LDB: =============== DONE WITH MIGRATION ================ 652.334 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 652.679 LDB: Largest compute 864 load 0.038685 is 12.9% of average load 0.299627 LDB: Average compute 0.010221 is 3.4% of average load 0.299627 LDB: TIME 652.681 LOAD: AVG 0.299627 MAX 0.326078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 652.684 LOAD: AVG 0.299627 MAX 0.326078 PROXIES: TOTAL 1115 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 652.688 LOAD: AVG 0.299627 MAX 0.31588 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 652.691 LDB: =============== DONE WITH MIGRATION ================ 652.692 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 -636.34 -6.46047 -386.753 -6.46047 -479.484 87.5291 -386.753 87.5291 -257.988 GPRESSURE: 75500 -733.482 66.6138 -421.613 -140.786 -321.564 23.4772 -355.562 80.4748 -225.203 PRESSAVG: 75500 11.2988 40.4043 26.0841 40.4043 -9.89576 57.6471 26.0841 57.6471 0.266852 GPRESSAVG: 75500 11.2454 40.4446 24.401 40.787 -9.99822 55.9597 25.0853 56.5769 -1.47816 TIMING: 75500 CPU: 652.012, 0.0086576/step Wall: 652.012, 0.0086576/step, 0.0589198 hours remaining, 3772.363281 MB of memory in use. ENERGY: 75500 1811.2173 10366.6280 6917.7401 74.3665 -67754.6447 -694.4712 0.0000 0.0000 21992.4185 -27286.7454 310.8340 -49279.1639 -27078.3458 310.9398 -457.9372 -426.7497 311243.2663 0.5566 -0.0770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 1202.52 -118.786 299.803 -118.786 691.448 152.547 299.803 152.547 847.788 GPRESSURE: 76000 1297.63 -36.545 238.893 -253.969 770.04 94.8626 201.453 200.494 816.355 PRESSAVG: 76000 -10.7034 14.4785 19.6668 14.4785 -6.78613 6.15259 19.6668 6.15259 -17.5206 GPRESSAVG: 76000 -11.0636 14.0647 18.2117 14.1523 -8.3748 7.12579 20.7135 7.4227 -15.8824 TIMING: 76000 CPU: 656.262, 0.00850002/step Wall: 656.262, 0.00850002/step, 0.0566668 hours remaining, 3772.363281 MB of memory in use. ENERGY: 76000 1840.3154 10150.0917 6886.5922 87.7417 -67909.0853 -545.0460 0.0000 0.0000 21999.0586 -27490.3317 310.9278 -49489.3903 -27301.6974 310.2613 913.9190 961.3431 309935.0332 -11.6701 -11.7736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 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 76500 TO 310 KELVIN. PRESSURE: 76500 473.434 -494.11 56.0611 -494.11 569.7 308.864 56.0611 308.864 1273.65 GPRESSURE: 76500 403.013 -566.332 191.319 -271.5 477.842 408.454 162.101 86.3444 1444.64 PRESSAVG: 76500 -1.18232 9.10359 -61.8136 9.10359 7.39103 -34.6267 -61.8136 -34.6267 8.39276 GPRESSAVG: 76500 0.00808288 8.77785 -62.2046 10.459 4.32746 -32.7436 -63.4098 -38.4693 9.12282 TIMING: 76500 CPU: 660.62, 0.00871634/step Wall: 660.62, 0.00871634/step, 0.0568984 hours remaining, 3772.363281 MB of memory in use. ENERGY: 76500 1805.7257 10460.7289 6889.2802 79.4832 -67897.6941 -607.7502 0.0000 0.0000 22192.9561 -27077.2702 313.6683 -49270.2263 -26816.8827 309.4188 772.2626 775.1655 309476.8550 4.8672 4.4861 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 ============== 666.208 LDB: ============== END OF LOAD BALANCING =============== 666.208 LDB: =============== DONE WITH MIGRATION ================ 666.209 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 666.548 LDB: Largest compute 151 load 0.040616 is 13.6% of average load 0.298366 LDB: Average compute 0.010213 is 3.4% of average load 0.298366 LDB: TIME 666.551 LOAD: AVG 0.298366 MAX 0.328381 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 666.553 LOAD: AVG 0.298366 MAX 0.328381 PROXIES: TOTAL 1114 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 666.557 LOAD: AVG 0.298366 MAX 0.314696 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 666.56 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 666.563 WRITING COORDINATES TO DCD FILE AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77000 TO 310 KELVIN. PRESSURE: 77000 666.789 -243.737 27.523 -243.737 314.649 256.078 27.523 256.078 -303.808 GPRESSURE: 77000 611.733 -187.067 -11.5027 -130.834 315.896 223.301 -241.837 152.374 -240.294 PRESSAVG: 77000 -3.43864 43.5552 -23.0495 43.5552 11.0983 37.899 -23.0495 37.899 6.78539 GPRESSAVG: 77000 -3.96984 43.7473 -23.1831 42.0609 10.4921 37.0002 -20.9724 38.0771 6.75037 TIMING: 77000 CPU: 665.011, 0.00878209/step Wall: 665.011, 0.00878209/step, 0.0561078 hours remaining, 3772.363281 MB of memory in use. ENERGY: 77000 1836.1612 10325.1252 6890.5263 87.8109 -67804.6830 -538.8422 0.0000 0.0000 21843.5824 -27360.3191 308.7304 -49203.9015 -27180.4127 310.1429 225.8766 229.1117 310955.3572 4.8150 4.4242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -24.9515 83.9797 -114.335 83.9797 -137.409 122.609 -114.335 122.609 -29.712 GPRESSURE: 77500 7.59572 46.3284 40.8706 -94.2728 -95.6175 95.9011 -103.597 -106.763 -12.9298 PRESSAVG: 77500 -17.0428 -7.45471 -17.428 -7.45471 4.32731 64.0502 -17.428 64.0502 8.44193 GPRESSAVG: 77500 -16.0138 -6.55257 -15.9467 -6.30455 3.57672 67.1659 -19.424 61.9628 6.8069 TIMING: 77500 CPU: 669.259, 0.00849658/step Wall: 669.259, 0.00849658/step, 0.0531036 hours remaining, 3772.363281 MB of memory in use. ENERGY: 77500 1876.4400 10528.4819 6913.7263 80.4833 -68136.1721 -478.7903 0.0000 0.0000 22098.0828 -27117.7482 312.3274 -49215.8309 -26898.6814 310.0474 -64.0244 -33.6505 310240.2905 -1.4245 -1.8767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 252.129 241.8 -155.048 241.8 -886.502 -214.346 -155.048 -214.346 264.058 GPRESSURE: 78000 217.855 160.82 -247.08 291.937 -745.07 -63.7161 -256.771 -178.76 226.316 PRESSAVG: 78000 -10.1179 40.6928 -60.1231 40.6928 -6.04001 0.918414 -60.1231 0.918414 -7.22962 GPRESSAVG: 78000 -12.7728 39.5764 -59.6943 42.1231 -2.96371 1.47418 -60.8028 2.86871 -6.6881 TIMING: 78000 CPU: 673.56, 0.00860044/step Wall: 673.56, 0.00860044/step, 0.0525582 hours remaining, 3772.363281 MB of memory in use. ENERGY: 78000 1878.3938 10284.8062 6866.7974 85.8811 -68015.4198 -419.6677 0.0000 0.0000 21879.1986 -27440.0104 309.2338 -49319.2090 -27317.8504 310.8301 -123.4387 -100.2995 310410.1608 -7.7958 -7.4749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 118.459 -151.373 -91.9722 -151.373 -36.7637 11.9873 -91.9722 11.9873 224.299 GPRESSURE: 78500 262.42 -116.267 -6.95253 -88.1738 192.708 39.1025 50.8095 229.916 36.5784 PRESSAVG: 78500 -9.66195 29.3388 -32.3685 29.3388 3.89185 15.6024 -32.3685 15.6024 -8.9604 GPRESSAVG: 78500 -8.72479 30.1292 -33.1862 27.9396 3.59708 15.5158 -30.9193 13.7874 -9.35212 TIMING: 78500 CPU: 677.83, 0.0085405/step Wall: 677.83, 0.0085405/step, 0.0510058 hours remaining, 3772.363281 MB of memory in use. ENERGY: 78500 1843.8710 10255.6774 6866.3432 76.2605 -67798.2058 -706.3378 0.0000 0.0000 22017.2086 -27445.1829 311.1844 -49462.3916 -27228.0136 309.3599 101.9981 163.9023 310645.7202 -4.9102 -4.8266 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 ============== 679.914 LDB: ============== END OF LOAD BALANCING =============== 679.915 LDB: =============== DONE WITH MIGRATION ================ 679.916 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 680.263 LDB: Largest compute 864 load 0.041033 is 13.6% of average load 0.300788 LDB: Average compute 0.010232 is 3.4% of average load 0.300788 LDB: TIME 680.265 LOAD: AVG 0.300788 MAX 0.332853 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 680.268 LOAD: AVG 0.300788 MAX 0.332853 PROXIES: TOTAL 1112 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 680.274 LOAD: AVG 0.300788 MAX 0.317299 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 680.277 LDB: =============== DONE WITH MIGRATION ================ 680.279 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 -78.3628 -0.601181 -169.033 -0.601181 894.556 -136.07 -169.033 -136.07 -0.105538 GPRESSURE: 79000 34.613 36.7923 -214.349 -9.9806 838.082 -105.585 -98.5665 41.9299 23.8826 PRESSAVG: 79000 -0.512334 -12.3607 -25.1702 -12.3607 -3.10222 8.44436 -25.1702 8.44436 11.3757 GPRESSAVG: 79000 0.113117 -13.008 -23.9789 -12.7477 -2.58066 8.47038 -23.514 10.6366 9.21003 TIMING: 79000 CPU: 682.12, 0.0085809/step Wall: 682.12, 0.0085809/step, 0.0500552 hours remaining, 3772.363281 MB of memory in use. ENERGY: 79000 1860.7809 10370.8024 6829.7751 74.7182 -68068.7785 -406.5502 0.0000 0.0000 22000.8793 -27338.3728 310.9536 -49339.2521 -27071.0711 308.7770 272.0293 298.8592 310433.8680 2.5871 2.2475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 330.787 -371.509 58.972 -371.509 583.517 -47.8158 58.972 -47.8158 294.582 GPRESSURE: 79500 376.541 -22.6811 -24.4718 -131.314 648.364 -59.8715 114.688 -72.1894 256.301 PRESSAVG: 79500 -2.28768 -19.1735 17.1435 -19.1735 5.17619 34.1503 17.1435 34.1503 -3.43531 GPRESSAVG: 79500 -2.91459 -20.4975 18.5638 -19.375 5.32664 32.8895 16.0577 33.1564 -2.73113 TIMING: 79500 CPU: 686.334, 0.00842654/step Wall: 686.334, 0.00842654/step, 0.0479845 hours remaining, 3772.363281 MB of memory in use. ENERGY: 79500 1846.6453 10221.4068 6934.9702 73.4705 -67866.3421 -626.2283 0.0000 0.0000 21980.4035 -27435.6740 310.6642 -49416.0776 -27249.5310 309.0672 402.9621 427.0688 310770.5457 -0.1823 -0.1064 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 -617.454 -137.904 31.9795 -137.904 -546.4 -34.5221 31.9795 -34.5221 -73.612 GPRESSURE: 80000 -655.132 -149.29 -103.295 -92.2975 -265.766 -147.629 94.0696 63.334 -231.442 PRESSAVG: 80000 -5.55164 -51.9348 6.2504 -51.9348 -16.1465 52.6726 6.2504 52.6726 -1.564 GPRESSAVG: 80000 -6.42787 -51.8 6.4699 -51.213 -17.0737 53.6306 5.19413 52.2848 -0.375417 TIMING: 80000 CPU: 690.585, 0.00850378/step Wall: 690.585, 0.00850378/step, 0.0472432 hours remaining, 3772.363281 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 1922.1935 10344.8818 6906.2692 69.4966 -67655.3631 -712.1889 0.0000 0.0000 21867.7380 -27256.9730 309.0718 -49124.7109 -27045.6199 309.0587 -412.4886 -384.1133 310656.9034 -7.7540 -7.9590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 693.503 LDB: ============== END OF LOAD BALANCING =============== 693.504 LDB: =============== DONE WITH MIGRATION ================ 693.505 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 693.842 LDB: Largest compute 3074 load 0.038852 is 13.0% of average load 0.299468 LDB: Average compute 0.010234 is 3.4% of average load 0.299468 LDB: TIME 693.845 LOAD: AVG 0.299468 MAX 0.330495 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 693.847 LOAD: AVG 0.299468 MAX 0.330495 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 693.852 LOAD: AVG 0.299468 MAX 0.315875 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 693.854 LDB: =============== DONE WITH MIGRATION ================ 693.856 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -138.13 -255.868 -211.503 -255.868 -83.2128 -452.026 -211.503 -452.026 -34.7389 GPRESSURE: 80500 -372.548 -255.159 -279.463 -63.5275 53.0369 -529.022 -195.547 -541.732 75.208 PRESSAVG: 80500 5.0958 14.1426 -34.6274 14.1426 6.17819 85.2998 -34.6274 85.2998 -5.63711 GPRESSAVG: 80500 3.75824 13.9831 -34.7703 14.3706 6.78859 83.0043 -37.5978 85.0327 -5.40382 TIMING: 80500 CPU: 694.841, 0.008512/step Wall: 694.841, 0.008512/step, 0.0461066 hours remaining, 3772.363281 MB of memory in use. ENERGY: 80500 1887.6376 10231.3423 6851.2427 89.4178 -67505.2577 -688.1535 0.0000 0.0000 21830.8545 -27302.9163 308.5505 -49133.7709 -27022.9867 309.6460 -85.3605 -81.4344 311252.9444 1.8790 1.7143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 -769.271 -521.353 -278.04 -521.353 -645.406 -211.083 -278.04 -211.083 -550.327 GPRESSURE: 81000 -804.334 -319.075 -230.766 -490.826 -538.711 -159.635 -317.358 -293.58 -593.216 PRESSAVG: 81000 1.70783 -27.0125 -57.7527 -27.0125 5.98596 9.75107 -57.7527 9.75107 5.18776 GPRESSAVG: 81000 1.21301 -25.6977 -58.7554 -28.856 6.19512 13.1952 -54.6829 9.38117 5.08776 TIMING: 81000 CPU: 699.168, 0.00865396/step Wall: 699.168, 0.00865396/step, 0.0456737 hours remaining, 3772.363281 MB of memory in use. ENERGY: 81000 1901.7197 10431.0653 6934.0478 96.5942 -67684.1185 -582.1762 0.0000 0.0000 21777.6720 -27125.1958 307.7988 -48902.8678 -27080.7683 310.8927 -655.0014 -645.4203 311139.4518 4.2939 4.1653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 154.913 -339.087 -352.365 -339.087 -563.179 -76.0275 -352.365 -76.0275 372.875 GPRESSURE: 81500 243.435 -345.874 -356.728 -352.606 -561.922 -98.998 -420.123 -52.3028 369.443 PRESSAVG: 81500 -5.35506 13.5694 -7.20503 13.5694 18.4102 -1.81364 -7.20503 -1.81364 6.64968 GPRESSAVG: 81500 -4.17298 13.6633 -8.21492 14.0209 15.7497 -2.89276 -5.90916 -1.22552 7.28399 TIMING: 81500 CPU: 703.432, 0.00852699/step Wall: 703.432, 0.00852699/step, 0.0438193 hours remaining, 3772.363281 MB of memory in use. ENERGY: 81500 1832.2363 10317.9983 6841.9856 80.7047 -67729.5844 -567.9515 0.0000 0.0000 21936.4959 -27288.1152 310.0436 -49224.6111 -27142.4580 310.5742 -11.7966 16.9853 312121.2606 6.5683 6.2869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 707.209 LDB: ============== END OF LOAD BALANCING =============== 707.209 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 707.211 LDB: ============= START OF LOAD BALANCING ============== 707.556 LDB: Largest compute 864 load 0.040947 is 13.6% of average load 0.300141 LDB: Average compute 0.010216 is 3.4% of average load 0.300141 LDB: TIME 707.559 LOAD: AVG 0.300141 MAX 0.329517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 707.561 LOAD: AVG 0.300141 MAX 0.329517 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 707.566 LOAD: AVG 0.300141 MAX 0.316292 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 707.569 LDB: =============== DONE WITH MIGRATION ================ 707.571 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 -534.536 -6.70176 312.944 -6.70176 -504.364 5.09018 312.944 5.09018 239.024 GPRESSURE: 82000 -477.337 -88.4265 335.043 45.6959 -520.903 22.1772 316.925 122.061 283.689 PRESSAVG: 82000 -9.23944 -21.6074 -54.0542 -21.6074 -4.79017 -26.7807 -54.0542 -26.7807 -8.04015 GPRESSAVG: 82000 -8.67924 -21.7044 -53.9113 -21.2769 -5.62834 -25.251 -52.5546 -26.0492 -8.64195 TIMING: 82000 CPU: 707.713, 0.0085629/step Wall: 707.713, 0.0085629/step, 0.0428145 hours remaining, 3772.363281 MB of memory in use. ENERGY: 82000 1911.2045 10374.3726 6872.6651 85.9242 -67850.3468 -584.6231 0.0000 0.0000 21837.6384 -27353.1652 308.6464 -49190.8036 -27277.9158 310.4987 -266.6252 -238.1835 311359.8297 -7.3566 -7.6498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 96.5706 289.38 -67.169 289.38 -161.552 -7.91829 -67.169 -7.91829 -67.7057 GPRESSURE: 82500 252.763 180.207 -16.9515 244.442 -236.038 101.548 -264.189 -0.129706 -68.4538 PRESSAVG: 82500 3.36501 40.6963 -23.8732 40.6963 1.06638 18.2426 -23.8732 18.2426 -2.09366 GPRESSAVG: 82500 3.57473 39.9324 -22.966 42.807 1.1037 18.7278 -25.0462 18.927 -2.06555 TIMING: 82500 CPU: 712.001, 0.00857551/step Wall: 712.001, 0.00857551/step, 0.0416865 hours remaining, 3772.363281 MB of memory in use. ENERGY: 82500 1893.3380 10286.0718 6891.5586 82.6452 -67842.8930 -571.4702 0.0000 0.0000 22043.2720 -27217.4777 311.5527 -49260.7496 -26915.5695 310.1006 -44.2290 -17.2429 310836.3893 0.7792 0.8710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 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 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 -391.299 153.476 -179.832 153.476 -185.1 152.105 -179.832 152.105 36.0586 GPRESSURE: 83000 -329.822 248.294 -77.1944 22.036 -263.595 215.763 -317.984 55.3792 106.093 PRESSAVG: 83000 -17.1594 87.6633 -55.0624 87.6633 0.889475 46.8985 -55.0624 46.8985 6.71075 GPRESSAVG: 83000 -16.5963 85.8835 -55.9823 87.517 1.86561 44.9102 -55.2377 46.2937 8.16443 TIMING: 83000 CPU: 716.32, 0.00863687/step Wall: 716.32, 0.00863687/step, 0.0407852 hours remaining, 3772.363281 MB of memory in use. ENERGY: 83000 1846.7842 10322.7258 6909.7419 67.5167 -67975.9322 -497.4374 0.0000 0.0000 22015.2717 -27311.3293 311.1570 -49326.6010 -27122.1154 311.6639 -180.1135 -162.4412 310826.8790 -3.1864 -2.1888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 720.991 LDB: ============== END OF LOAD BALANCING =============== 720.991 LDB: =============== DONE WITH MIGRATION ================ 720.992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 721.345 LDB: Largest compute 864 load 0.039605 is 13.3% of average load 0.297947 LDB: Average compute 0.010203 is 3.4% of average load 0.297947 LDB: TIME 721.348 LOAD: AVG 0.297947 MAX 0.337291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 721.351 LOAD: AVG 0.297947 MAX 0.337291 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 721.353 LOAD: AVG 0.297947 MAX 0.314059 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 721.356 LDB: =============== DONE WITH MIGRATION ================ 721.359 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 472.581 -292.631 -288.521 -292.631 -881.952 -40.805 -288.521 -40.805 -1.66963 GPRESSURE: 83500 518.359 -139.355 -364.638 -341.379 -941.988 4.57486 -318.628 94.1684 116.526 PRESSAVG: 83500 4.10812 29.7423 -35.3596 29.7423 6.40471 76.9062 -35.3596 76.9062 13.8593 GPRESSAVG: 83500 5.66366 30.685 -35.9232 28.2824 5.64946 77.9642 -37.0072 77.9629 14.0748 TIMING: 83500 CPU: 720.659, 0.00867831/step Wall: 720.659, 0.00867831/step, 0.0397756 hours remaining, 3772.363281 MB of memory in use. ENERGY: 83500 1908.3326 10279.4452 6899.7560 87.9348 -68006.8988 -518.8365 0.0000 0.0000 21843.5109 -27506.7559 308.7294 -49350.2668 -27352.9895 310.5609 -137.0135 -102.3678 310801.7957 8.1241 8.4626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 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 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 -318.017 249.887 35.3431 249.887 -766.997 -533.715 35.3431 -533.715 281.376 GPRESSURE: 84000 -450.912 405.795 108.174 118.468 -535.192 -453.206 102.547 -456.894 173.763 PRESSAVG: 84000 9.14604 -51.1809 -24.2566 -51.1809 -4.66517 18.2966 -24.2566 18.2966 -9.86348 GPRESSAVG: 84000 9.59119 -49.8783 -25.412 -50.6192 -3.11029 18.6917 -22.7171 18.9295 -10.8011 TIMING: 84000 CPU: 724.972, 0.00862728/step Wall: 724.972, 0.00862728/step, 0.0383434 hours remaining, 3772.363281 MB of memory in use. ENERGY: 84000 1842.2557 10224.1939 6935.9241 91.1002 -67587.3073 -742.8545 0.0000 0.0000 21927.5712 -27309.1168 309.9174 -49236.6880 -27082.8536 309.1309 -267.8790 -270.7802 310819.2717 -1.7942 -1.4401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 171.322 -452.035 -37.3548 -452.035 140.763 473.186 -37.3548 473.186 216.516 GPRESSURE: 84500 212.146 -343.488 11.2552 -285.402 1.36731 159.037 95.9262 495.036 388.202 PRESSAVG: 84500 -4.05771 13.9315 33.978 13.9315 12.9133 38.1847 33.978 38.1847 4.65909 GPRESSAVG: 84500 -2.60968 12.461 36.0983 12.5277 12.8316 37.727 34.6091 38.6813 4.267 TIMING: 84500 CPU: 729.343, 0.00874086/step Wall: 729.343, 0.00874086/step, 0.0376343 hours remaining, 3772.363281 MB of memory in use. ENERGY: 84500 1876.2740 10428.9106 6890.3231 78.9386 -67867.6075 -597.9363 0.0000 0.0000 22011.0219 -27180.0757 311.0969 -49191.0976 -27061.8821 310.5457 176.2001 200.5718 310278.7338 4.5049 4.8296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 734.886 LDB: ============== END OF LOAD BALANCING =============== 734.887 LDB: =============== DONE WITH MIGRATION ================ 734.888 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 735.229 LDB: Largest compute 1084 load 0.040709 is 13.6% of average load 0.299163 LDB: Average compute 0.010203 is 3.4% of average load 0.299163 LDB: TIME 735.233 LOAD: AVG 0.299163 MAX 0.32194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 735.235 LOAD: AVG 0.299163 MAX 0.32194 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 735.237 LOAD: AVG 0.299163 MAX 0.315584 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 735.24 LDB: =============== DONE WITH MIGRATION ================ 735.243 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 442.351 33.8283 -28.0382 33.8283 -107.778 84.3737 -28.0382 84.3737 348.941 GPRESSURE: 85000 333.022 -14.0779 -56.7202 18.6189 129.999 17.7274 61.0329 7.68982 253.059 PRESSAVG: 85000 3.80812 34.0657 53.1977 34.0657 12.037 48.7311 53.1977 48.7311 5.83585 GPRESSAVG: 85000 2.26403 35.5563 52.0576 32.3665 10.9946 50.3078 53.9289 48.2834 4.50056 TIMING: 85000 CPU: 733.693, 0.00870111/step Wall: 733.693, 0.00870111/step, 0.0362546 hours remaining, 3772.363281 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 1893.8990 10382.3828 6847.3128 77.8188 -67833.5229 -465.1763 0.0000 0.0000 21918.1775 -27179.1083 309.7847 -49097.2858 -27097.8464 311.5100 227.8378 238.6933 310655.4410 7.2270 5.9197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 532.936 -108.293 -76.3982 -108.293 420.797 -350.271 -76.3982 -350.271 387.792 GPRESSURE: 85500 352.505 -111.47 36.2285 -187.75 513.272 -402.968 -134.645 -213.905 431.511 PRESSAVG: 85500 -2.96711 16.5977 0.22752 16.5977 6.68062 62.5816 0.22752 62.5816 -8.74676 GPRESSAVG: 85500 -2.3985 14.8624 2.44109 14.3128 5.68978 60.776 -1.61253 64.7386 -10.2388 TIMING: 85500 CPU: 737.951, 0.0085145/step Wall: 737.951, 0.0085145/step, 0.0342945 hours remaining, 3772.363281 MB of memory in use. ENERGY: 85500 1919.5961 10373.4345 6885.1883 86.6390 -67669.2310 -658.8864 0.0000 0.0000 21955.5415 -27107.7182 310.3128 -49063.2596 -27011.7741 311.9931 447.1748 432.4292 311488.1927 -1.6778 -2.3159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 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 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 -176.831 -102.28 -424.916 -102.28 -677.93 -304.486 -424.916 -304.486 -711.887 GPRESSURE: 86000 -118.654 3.54093 -416.276 -77.3656 -637.628 -310.98 -491.673 -248.684 -698.204 PRESSAVG: 86000 8.18145 30.2764 -90.7424 30.2764 5.49122 5.14214 -90.7424 5.14214 -11.1523 GPRESSAVG: 86000 7.9353 32.3715 -91.4743 30.3221 3.66814 4.43244 -89.5229 6.2535 -10.999 TIMING: 86000 CPU: 742.23, 0.00855894/step Wall: 742.23, 0.00855894/step, 0.0332848 hours remaining, 3772.363281 MB of memory in use. ENERGY: 86000 1853.6058 10327.1558 6898.7508 83.8137 -67441.7045 -846.9058 0.0000 0.0000 21909.0452 -27216.2388 309.6556 -49125.2841 -27103.0792 310.5730 -522.2162 -484.8287 311861.1551 0.8401 0.2015 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 -717.402 214.879 62.3288 214.879 169.667 212.54 62.3288 212.54 -129.653 GPRESSURE: 86500 -760.104 40.4149 210.346 192.344 260.84 303.61 -46.0308 216.681 -117.202 PRESSAVG: 86500 -0.0768571 41.6539 -37.996 41.6539 -7.66053 21.3733 -37.996 21.3733 -1.80183 GPRESSAVG: 86500 1.14513 39.1424 -38.9067 42.1728 -10.585 21.6071 -39.7851 20.6123 -0.20543 TIMING: 86500 CPU: 746.585, 0.00871078/step Wall: 746.585, 0.00871078/step, 0.0326654 hours remaining, 3772.363281 MB of memory in use. ENERGY: 86500 1871.7577 10383.8758 6898.5724 89.8809 -67824.3150 -649.1015 0.0000 0.0000 22007.9324 -27221.3974 311.0532 -49229.3297 -26961.8434 309.1159 -225.7960 -205.4886 312295.1730 -3.1797 -3.2151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 748.661 LDB: ============== END OF LOAD BALANCING =============== 748.661 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 748.663 LDB: ============= START OF LOAD BALANCING ============== 749.003 LDB: Largest compute 116 load 0.038709 is 13.0% of average load 0.298277 LDB: Average compute 0.010209 is 3.4% of average load 0.298277 LDB: TIME 749.007 LOAD: AVG 0.298277 MAX 0.336441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 749.009 LOAD: AVG 0.298277 MAX 0.336441 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 749.013 LOAD: AVG 0.298277 MAX 0.314551 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 749.016 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 749.019 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 -664.06 329.221 -318.387 329.221 -820.042 235.648 -318.387 235.648 -520.276 GPRESSURE: 87000 -661.9 314.408 -331.422 231.436 -792.716 237.189 -103.422 168.871 -567.079 PRESSAVG: 87000 -0.888473 -12.4091 -9.98386 -12.4091 -20.0136 41.2427 -9.98386 41.2427 -10.63 GPRESSAVG: 87000 -1.33662 -9.73977 -10.8637 -14.1731 -20.0888 39.3679 -8.58104 44.2988 -11.6929 TIMING: 87000 CPU: 750.885, 0.00860005/step Wall: 750.885, 0.00860005/step, 0.0310557 hours remaining, 3772.363281 MB of memory in use. ENERGY: 87000 1882.4074 10413.2459 6910.1278 91.6038 -67559.3144 -862.4554 0.0000 0.0000 21691.1811 -27433.2038 306.5764 -49124.3850 -27456.8702 310.6251 -668.1262 -673.8980 311670.1673 -10.5107 -11.0395 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 -260.133 199.136 134.573 199.136 130.136 363.7 134.573 363.7 315.312 GPRESSURE: 87500 -275.288 190.988 231.892 406.703 123.118 379.755 30.2092 289.334 304.381 PRESSAVG: 87500 15.6181 -31.6325 31.1612 -31.6325 -1.76166 87.7537 31.1612 87.7537 -7.86836 GPRESSAVG: 87500 14.8946 -33.0622 33.6041 -31.9732 -0.483596 87.2745 31.3269 88.6687 -6.10442 TIMING: 87500 CPU: 755.194, 0.00861719/step Wall: 755.194, 0.00861719/step, 0.0299208 hours remaining, 3772.363281 MB of memory in use. ENERGY: 87500 1866.2103 10390.9801 6832.5566 90.6682 -67716.1453 -714.9775 0.0000 0.0000 22004.2190 -27246.4886 311.0008 -49250.7075 -26964.4863 308.5521 61.7718 50.7371 310486.4941 1.9960 2.7689 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 79.6504 11.1098 -757.285 11.1098 213.026 299.716 -757.285 299.716 112.912 GPRESSURE: 88000 191.322 32.7621 -679.517 107.008 224.137 291.009 -529.764 335.08 96.6024 PRESSAVG: 88000 0.122741 47.3692 -6.21779 47.3692 -1.44313 67.236 -6.21779 67.236 0.133016 GPRESSAVG: 88000 0.971025 45.8193 -5.01975 49.3772 -1.87103 66.9458 -7.5986 69.6853 0.237661 TIMING: 88000 CPU: 759.468, 0.00854774/step Wall: 759.468, 0.00854774/step, 0.0284925 hours remaining, 3772.363281 MB of memory in use. ENERGY: 88000 1836.0706 10425.0596 6840.4621 78.1218 -67663.7952 -732.2629 0.0000 0.0000 21889.9795 -27326.3645 309.3861 -49216.3440 -27173.0463 309.3614 135.1963 170.6872 309584.7253 -0.3958 -0.2208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 762.404 LDB: ============== END OF LOAD BALANCING =============== 762.404 LDB: =============== DONE WITH MIGRATION ================ 762.405 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 762.747 LDB: Largest compute 2972 load 0.042596 is 14.2% of average load 0.300975 LDB: Average compute 0.010285 is 3.4% of average load 0.300975 LDB: TIME 762.751 LOAD: AVG 0.300975 MAX 0.330784 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 762.753 LOAD: AVG 0.300975 MAX 0.330784 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 762.758 LOAD: AVG 0.300975 MAX 0.317394 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 762.76 LDB: =============== DONE WITH MIGRATION ================ 762.763 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 -137.003 -239.672 93.9379 -239.672 11.6676 21.4692 93.9379 21.4692 142.028 GPRESSURE: 88500 -77.9127 -109.321 26.0452 -166.404 -86.9771 -147.843 290.129 6.03078 213.018 PRESSAVG: 88500 10.6334 46.1046 -4.02933 46.1046 -1.93858 38.7861 -4.02933 38.7861 21.1583 GPRESSAVG: 88500 11.2196 48.1783 -2.0269 44.6687 -1.8492 39.317 -3.37439 39.3057 20.6265 TIMING: 88500 CPU: 763.774, 0.00861127/step Wall: 763.774, 0.00861127/step, 0.0275082 hours remaining, 3772.363281 MB of memory in use. ENERGY: 88500 1852.6439 10444.1595 6866.9504 77.2725 -67709.3628 -655.3022 0.0000 0.0000 22080.8070 -27042.8318 312.0832 -49123.6388 -26758.8942 310.0826 5.5645 16.0426 311174.4980 9.9510 9.9990 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 554.029 379.04 -48.0526 379.04 277.706 -386.635 -48.0526 -386.635 -33.738 GPRESSURE: 89000 432.723 296.197 -113.797 313.998 352.412 -316.13 22.109 -170.254 36.3682 PRESSAVG: 89000 8.63594 -25.5204 24.9812 -25.5204 -3.01971 30.5141 24.9812 30.5141 7.65089 GPRESSAVG: 89000 7.34345 -24.377 23.7805 -25.3655 -2.53812 32.7542 28.0138 31.2491 7.71726 TIMING: 89000 CPU: 768.043, 0.00853951/step Wall: 768.043, 0.00853951/step, 0.026093 hours remaining, 3772.363281 MB of memory in use. ENERGY: 89000 1837.0587 10253.9269 6886.3833 78.2232 -68007.0956 -388.2457 0.0000 0.0000 21785.9899 -27553.7593 307.9164 -49339.7492 -27481.1989 310.3653 265.9991 273.8344 311937.0538 4.4224 4.1742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 699.74 387.276 -334.635 387.276 601.671 -399.771 -334.635 -399.771 535.646 GPRESSURE: 89500 824.442 494.309 -220.244 183.205 701.19 -316.215 -304.303 -300.06 398.021 PRESSAVG: 89500 6.54402 21.3495 35.8479 21.3495 -4.23307 -12.8 35.8479 -12.8 5.83789 GPRESSAVG: 89500 6.93117 21.8774 34.696 19.206 -3.21493 -13.1219 34.7727 -12.3795 7.1167 TIMING: 89500 CPU: 772.291, 0.00849563/step Wall: 772.291, 0.00849563/step, 0.0247789 hours remaining, 3772.363281 MB of memory in use. ENERGY: 89500 1909.5544 10366.1433 6906.6724 92.0940 -68393.3961 -286.2450 0.0000 0.0000 21981.8591 -27423.3179 310.6847 -49405.1770 -27241.6336 309.0780 612.3522 641.2178 310761.0774 2.7163 3.6110 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 ============== 776.091 LDB: ============== END OF LOAD BALANCING =============== 776.092 LDB: =============== DONE WITH MIGRATION ================ 776.093 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 776.43 LDB: Largest compute 798 load 0.041662 is 14.0% of average load 0.297169 LDB: Average compute 0.010174 is 3.4% of average load 0.297169 LDB: TIME 776.433 LOAD: AVG 0.297169 MAX 0.320841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 776.436 LOAD: AVG 0.297169 MAX 0.320841 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 776.437 LOAD: AVG 0.297169 MAX 0.313364 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 776.44 LDB: =============== DONE WITH MIGRATION ================ 776.443 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 -160.837 -135.475 179.83 -135.475 23.643 288.561 179.83 288.561 -702.472 GPRESSURE: 90000 -164.104 -62.0923 9.69136 -163.231 60.2419 159.535 107.237 327.629 -593.962 PRESSAVG: 90000 -8.15697 61.9853 22.5661 61.9853 8.80045 30.1654 22.5661 30.1654 12.8854 GPRESSAVG: 90000 -6.96004 61.3377 20.8004 61.2406 9.20946 29.7528 22.7004 32.0313 14.3546 TIMING: 90000 CPU: 776.596, 0.00861062/step Wall: 776.596, 0.00861062/step, 0.0239184 hours remaining, 3772.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 1879.7192 10521.2033 6856.0382 76.1483 -67549.1256 -714.1014 0.0000 0.0000 22005.4554 -26924.6626 311.0182 -48930.1180 -26787.7333 311.1174 -279.8886 -232.6079 310387.4334 4.5096 5.5347 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 44.8864 -297.971 -142.63 -297.971 -146.349 264.701 -142.63 264.701 -19.842 GPRESSURE: 90500 98.0102 -247.104 -87.0109 -31.8181 -142.013 180.075 -117.389 314.526 16.9584 PRESSAVG: 90500 5.14772 16.7664 -10.7334 16.7664 -6.97259 32.5547 -10.7334 32.5547 18.521 GPRESSAVG: 90500 3.40705 17.5861 -10.2344 16.514 -4.96226 33.5567 -10.2381 31.137 18.1264 TIMING: 90500 CPU: 780.871, 0.0085483/step Wall: 780.871, 0.0085483/step, 0.022558 hours remaining, 3772.363281 MB of memory in use. ENERGY: 90500 1892.5664 10395.1096 6890.6164 73.8980 -67847.5621 -593.7702 0.0000 0.0000 22205.7418 -26983.4002 313.8490 -49189.1419 -26722.1257 312.3383 -40.4348 -9.0147 310014.5682 5.5654 5.5237 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 -943.112 198.458 -18.1019 198.458 -1571.99 499.372 -18.1019 499.372 -1524.32 GPRESSURE: 91000 -1059.03 65.0414 19.0307 243.229 -1425.72 405.336 -45.6198 529.942 -1512.1 PRESSAVG: 91000 -11.159 -5.24541 7.48513 -5.24541 0.163845 42.4772 7.48513 42.4772 1.21416 GPRESSAVG: 91000 -13.0917 -6.23327 7.08273 -6.99233 1.84984 43.3773 5.96986 39.6073 0.298517 TIMING: 91000 CPU: 785.158, 0.00857416/step Wall: 785.158, 0.00857416/step, 0.0214354 hours remaining, 3772.363281 MB of memory in use. ENERGY: 91000 1914.7471 10404.2321 6811.4321 74.4768 -67349.1187 -977.1458 0.0000 0.0000 21978.4063 -27142.9701 310.6359 -49121.3764 -26977.8707 311.2987 -1346.4737 -1332.2813 312443.4289 -3.2603 -3.6478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 789.789 LDB: ============== END OF LOAD BALANCING =============== 789.789 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 789.791 LDB: ============= START OF LOAD BALANCING ============== 790.132 LDB: Largest compute 135 load 0.039783 is 13.3% of average load 0.299064 LDB: Average compute 0.010234 is 3.4% of average load 0.299064 LDB: TIME 790.135 LOAD: AVG 0.299064 MAX 0.321569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 790.137 LOAD: AVG 0.299064 MAX 0.321569 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 790.139 LOAD: AVG 0.299064 MAX 0.315466 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 790.142 LDB: =============== DONE WITH MIGRATION ================ 790.144 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 139.829 -251.146 -422.847 -251.146 -590.243 290.326 -422.847 290.326 133.932 GPRESSURE: 91500 169.44 -269.256 -512.164 -160.494 -475.12 289.243 -354.304 89.3777 80.0107 PRESSAVG: 91500 7.11761 7.0607 -25.2678 7.0607 9.97372 -18.106 -25.2678 -18.106 19.1932 GPRESSAVG: 91500 6.61723 7.04548 -25.1551 7.32034 12.0676 -20.1437 -26.0695 -17.3994 20.0471 TIMING: 91500 CPU: 789.437, 0.00855955/step Wall: 789.437, 0.00855955/step, 0.0202101 hours remaining, 3772.363281 MB of memory in use. ENERGY: 91500 1900.4859 10381.5162 6857.4102 82.0687 -67613.9444 -665.7677 0.0000 0.0000 22119.3956 -26938.8356 312.6286 -49058.2312 -26689.0079 311.1520 -105.4940 -75.2229 310369.5177 12.0948 12.9106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 138.416 -244.084 45.6338 -244.084 717.766 146.107 45.6338 146.107 164.285 GPRESSURE: 92000 240.663 -286.521 -25.5747 -115.455 673.538 104.66 -0.299494 4.3423 162.79 PRESSAVG: 92000 -12.3045 -1.20153 -22.7155 -1.20153 -5.65965 -42.6931 -22.7155 -42.6931 0.808414 GPRESSAVG: 92000 -10.7152 -0.837119 -21.5644 -1.3734 -6.35918 -43.5189 -23.8157 -43.2635 1.3757 TIMING: 92000 CPU: 793.695, 0.00851539/step Wall: 793.695, 0.00851539/step, 0.0189231 hours remaining, 3772.363281 MB of memory in use. ENERGY: 92000 1860.9308 10305.6144 6863.0530 85.8860 -67460.1884 -597.7012 0.0000 0.0000 22001.4464 -26940.9590 310.9616 -48942.4054 -26837.4039 311.7618 340.1554 358.9973 311443.3905 -5.7186 -5.2329 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 -585.942 283.763 420.818 283.763 -283.008 241.691 420.818 241.691 -609.545 GPRESSURE: 92500 -531.277 99.9505 397.689 317.023 -302.578 154.702 357.965 178.915 -614.085 PRESSAVG: 92500 14.1018 15.569 7.56086 15.569 -6.61872 17.8502 7.56086 17.8502 3.0188 GPRESSAVG: 92500 10.7633 15.2384 7.09283 13.9073 -4.62644 18.619 9.15619 17.2079 2.40884 TIMING: 92500 CPU: 797.972, 0.00855329/step Wall: 797.972, 0.00855329/step, 0.0178194 hours remaining, 3772.363281 MB of memory in use. ENERGY: 92500 1887.2839 10200.9696 6840.5152 84.0562 -67503.0784 -683.0064 0.0000 0.0000 21669.4648 -27503.7950 306.2695 -49173.2598 -27576.6437 311.2799 -492.8314 -482.6466 311492.3599 3.5006 2.8486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 803.455 LDB: ============== END OF LOAD BALANCING =============== 803.455 LDB: =============== DONE WITH MIGRATION ================ 803.456 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 803.797 LDB: Largest compute 2972 load 0.039004 is 13.1% of average load 0.298241 LDB: Average compute 0.010252 is 3.4% of average load 0.298241 LDB: TIME 803.8 LOAD: AVG 0.298241 MAX 0.330749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 803.803 LOAD: AVG 0.298241 MAX 0.330749 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 803.805 LOAD: AVG 0.298241 MAX 0.314244 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 803.808 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 803.811 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 -197.187 239.375 -362.615 239.375 -2.64021 7.11084 -362.615 7.11084 25.3527 GPRESSURE: 93000 -119.225 -3.77435 -296.628 149.421 -70.5592 85.733 -277.432 -334.517 127.208 PRESSAVG: 93000 -8.49097 -19.827 -54.1415 -19.827 10.7735 -39.7185 -54.1415 -39.7185 -2.41924 GPRESSAVG: 93000 -8.50843 -20.9522 -54.4597 -20.1273 11.8147 -41.3818 -54.5669 -40.3745 -1.8412 TIMING: 93000 CPU: 802.268, 0.00859233/step Wall: 802.268, 0.00859233/step, 0.0167073 hours remaining, 3772.363281 MB of memory in use. ENERGY: 93000 1869.4316 10231.4398 6804.8584 75.5932 -67620.5359 -663.2357 0.0000 0.0000 22017.2607 -27285.1880 311.1851 -49302.4487 -27130.5401 309.3047 -58.1581 -20.8589 309925.4983 -0.0456 0.4883 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 264.389 135.656 66.9468 135.656 -595.577 182.175 66.9468 182.175 -403.225 GPRESSURE: 93500 399.993 260.56 140.489 -23.1407 -558.097 17.0909 83.1296 116.018 -450.597 PRESSAVG: 93500 -11.6528 -19.6074 30.5643 -19.6074 -9.28687 -87.3731 30.5643 -87.3731 -12.9068 GPRESSAVG: 93500 -13.3248 -20.6825 29.6818 -21.2949 -9.75249 -86.1341 29.7865 -85.7147 -13.6325 TIMING: 93500 CPU: 806.602, 0.00866835/step Wall: 806.602, 0.00866835/step, 0.0156512 hours remaining, 3772.363281 MB of memory in use. ENERGY: 93500 1821.6909 10211.7806 6832.2026 90.2476 -67776.8056 -616.3340 0.0000 0.0000 22077.1264 -27360.0915 312.0312 -49437.2179 -27120.3307 309.2946 -244.8045 -202.9003 310508.1840 -11.2822 -12.2366 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 -504.401 -316.946 -222.679 -316.946 -743.059 269.249 -222.679 269.249 -764.598 GPRESSURE: 94000 -555.469 -277.338 -260.865 -258.093 -728.319 324.709 -81.3864 391.559 -664.609 PRESSAVG: 94000 13.5593 -12.6257 -42.0498 -12.6257 2.08716 -17.7025 -42.0498 -17.7025 -5.56663 GPRESSAVG: 94000 13.8702 -14.2265 -42.7092 -12.6349 1.72272 -16.149 -41.6161 -17.7245 -5.73787 TIMING: 94000 CPU: 810.98, 0.0087555/step Wall: 810.98, 0.0087555/step, 0.0145925 hours remaining, 3772.363281 MB of memory in use. ENERGY: 94000 1900.5356 10262.9131 6846.2868 76.9169 -67631.9590 -763.8974 0.0000 0.0000 22012.6832 -27296.5209 311.1204 -49309.2041 -27185.9954 310.2263 -670.6858 -649.4659 311275.0995 3.3600 3.2850 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 -796.489 74.5737 -294.006 74.5737 -657.332 81.7252 -294.006 81.7252 -878.512 GPRESSURE: 94500 -961.486 47.9976 -257.177 269.941 -427.405 -4.69893 -284.272 31.921 -816.596 PRESSAVG: 94500 -21.3101 17.0641 13.1929 17.0641 4.48939 24.8137 13.1929 24.8137 6.37462 GPRESSAVG: 94500 -20.055 16.441 14.7122 17.0055 3.68338 24.1908 13.9158 24.5673 8.87102 TIMING: 94500 CPU: 815.282, 0.00860443/step Wall: 815.282, 0.00860443/step, 0.0131457 hours remaining, 3772.363281 MB of memory in use. ENERGY: 94500 1838.6264 10321.6747 6849.7311 88.6847 -67486.3373 -892.6417 0.0000 0.0000 22162.2092 -27118.0530 313.2337 -49280.2622 -26889.0489 309.7773 -777.4442 -735.1625 310941.1502 -3.4820 -2.5002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 817.359 LDB: ============== END OF LOAD BALANCING =============== 817.359 LDB: =============== DONE WITH MIGRATION ================ 817.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 817.702 LDB: Largest compute 3170 load 0.039730 is 13.2% of average load 0.300484 LDB: Average compute 0.010244 is 3.4% of average load 0.300484 LDB: TIME 817.705 LOAD: AVG 0.300484 MAX 0.332533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 817.707 LOAD: AVG 0.300484 MAX 0.332533 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 817.709 LOAD: AVG 0.300484 MAX 0.316949 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 817.712 LDB: =============== DONE WITH MIGRATION ================ 817.715 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 -368.778 -154.552 -22.0761 -154.552 -378.866 16.0011 -22.0761 16.0011 39.166 GPRESSURE: 95000 -281.635 -57.8794 -107.609 96.8255 -241.329 -269.727 -133.73 -36.787 -160.294 PRESSAVG: 95000 4.64118 -0.226122 10.8965 -0.226122 0.656676 -13.3741 10.8965 -13.3741 5.06503 GPRESSAVG: 95000 4.86503 2.60941 9.1907 0.566691 -0.582576 -13.4497 12.5632 -14.7679 4.76701 TIMING: 95000 CPU: 819.568, 0.0085715/step Wall: 819.568, 0.0085715/step, 0.0119049 hours remaining, 3772.363281 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 1864.5800 10435.4932 6857.7026 82.9459 -67836.5823 -728.1932 0.0000 0.0000 21913.8947 -27410.1590 309.7241 -49324.0538 -27193.4280 309.6171 -236.1596 -227.7526 311178.6058 3.4543 3.0165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 913.527 143.737 -263.005 143.737 27.1541 3.95623 -263.005 3.95623 1044.66 GPRESSURE: 95500 867.925 151.725 -264.908 136.767 178.398 -25.4484 -89.5502 28.4967 990.552 PRESSAVG: 95500 -4.87243 -33.9335 -68.4789 -33.9335 2.42549 -3.35747 -68.4789 -3.35747 9.34613 GPRESSAVG: 95500 -5.15248 -34.481 -69.866 -33.0776 2.04842 -2.65895 -69.6603 -3.44487 7.72316 TIMING: 95500 CPU: 823.852, 0.00856758/step Wall: 823.852, 0.00856758/step, 0.0107095 hours remaining, 3772.363281 MB of memory in use. ENERGY: 95500 1896.1544 10309.2060 6895.4395 91.3493 -68019.8323 -443.8435 0.0000 0.0000 21998.4100 -27273.1166 310.9187 -49271.5266 -27130.4013 310.1024 661.7810 678.9584 310533.9747 2.2997 1.5397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -113.932 291.42 -374.269 291.42 33.808 22.472 -374.269 22.472 573.275 GPRESSURE: 96000 -120.751 193.767 -316.903 142.481 99.1483 -112.98 -215.394 170.9 576.509 PRESSAVG: 96000 -8.36655 1.93688 -72.7376 1.93688 -0.0266091 11.0932 -72.7376 11.0932 -9.81245 GPRESSAVG: 96000 -9.03113 2.52556 -72.0631 0.79339 0.480989 9.57196 -70.8731 10.3585 -9.10021 TIMING: 96000 CPU: 828.156, 0.00860813/step Wall: 828.156, 0.00860813/step, 0.00956459 hours remaining, 3772.363281 MB of memory in use. ENERGY: 96000 1824.8972 10124.8813 6844.7219 84.5456 -67774.6555 -635.5569 0.0000 0.0000 22050.2710 -27480.8953 311.6516 -49531.1663 -27213.5274 309.2727 164.3836 184.9689 310149.3364 -6.0685 -5.8835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 831.088 LDB: ============== END OF LOAD BALANCING =============== 831.088 LDB: =============== DONE WITH MIGRATION ================ 831.089 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 831.433 LDB: Largest compute 864 load 0.040267 is 13.4% of average load 0.300996 LDB: Average compute 0.010249 is 3.4% of average load 0.300996 LDB: TIME 831.436 LOAD: AVG 0.300996 MAX 0.326865 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 831.439 LOAD: AVG 0.300996 MAX 0.326865 PROXIES: TOTAL 1108 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 831.441 LOAD: AVG 0.300996 MAX 0.317527 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 831.444 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 831.447 REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 -117.79 -178.469 -384.139 -178.469 523.621 -15.2847 -384.139 -15.2847 155.304 GPRESSURE: 96500 20.0711 -174.067 -317.005 -76.8193 522.428 -37.0094 -153.398 -248.16 91.5748 PRESSAVG: 96500 -7.64719 -14.8122 -65.6932 -14.8122 -11.3686 -14.4414 -65.6932 -14.4414 2.38636 GPRESSAVG: 96500 -8.90539 -16.0773 -66.3797 -11.1505 -11.325 -13.1407 -65.3342 -13.9942 3.59035 TIMING: 96500 CPU: 832.435, 0.00855792/step Wall: 832.435, 0.00855792/step, 0.0083202 hours remaining, 3772.363281 MB of memory in use. ENERGY: 96500 1815.4805 10153.3755 6917.7737 88.7673 -67867.6957 -514.8657 0.0000 0.0000 21939.3090 -27467.8554 310.0833 -49407.1644 -27294.9579 309.3069 187.0450 211.3580 310927.0976 -5.5431 -5.5467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 38.8479 398.468 0.453172 398.468 155.733 38.5413 0.453172 38.5413 -274.889 GPRESSURE: 97000 12.745 397.754 50.3026 490.896 198.619 -3.33631 32.8945 0.644296 -176.961 PRESSAVG: 97000 8.19126 -16.0748 -51.1032 -16.0748 -0.0610873 -11.0502 -51.1032 -11.0502 -1.76986 GPRESSAVG: 97000 7.7074 -16.6151 -51.9836 -16.1846 -0.692725 -11.5453 -49.0364 -10.7772 -1.59061 TIMING: 97000 CPU: 836.86, 0.00885028/step Wall: 836.86, 0.00885029/step, 0.00737524 hours remaining, 3772.363281 MB of memory in use. ENERGY: 97000 1853.5691 10377.6864 6899.3730 79.4046 -67676.1428 -775.7802 0.0000 0.0000 21987.2777 -27254.6120 310.7613 -49241.8898 -27037.8343 309.8947 -26.7695 11.4678 310953.1027 2.1201 1.8080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 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 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 271.683 -113.139 -48.4484 -113.139 379.094 231.734 -48.4484 231.734 -400.55 GPRESSURE: 97500 233.065 -160.031 -33.558 -142.2 457.89 216.822 -100.446 152.741 -380.299 PRESSAVG: 97500 1.80308 18.8131 65.7853 18.8131 0.132454 -56.198 65.7853 -56.198 8.23932 GPRESSAVG: 97500 2.73343 20.0488 64.8076 20.0584 1.61356 -54.2044 63.3755 -59.0287 8.67589 TIMING: 97500 CPU: 841.227, 0.00873373/step Wall: 841.227, 0.00873373/step, 0.00606509 hours remaining, 3772.363281 MB of memory in use. ENERGY: 97500 1869.1678 10273.8379 6884.0149 94.6465 -67683.1755 -779.6776 0.0000 0.0000 21990.2588 -27350.9272 310.8035 -49341.1860 -27097.2301 309.1721 83.4090 103.5521 310970.9099 3.3916 4.3410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 845.025 LDB: ============== END OF LOAD BALANCING =============== 845.025 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 845.027 LDB: ============= START OF LOAD BALANCING ============== 845.372 LDB: Largest compute 864 load 0.042443 is 14.2% of average load 0.299671 LDB: Average compute 0.010244 is 3.4% of average load 0.299671 LDB: TIME 845.375 LOAD: AVG 0.299671 MAX 0.329959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 845.377 LOAD: AVG 0.299671 MAX 0.329959 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 845.382 LOAD: AVG 0.299671 MAX 0.315865 PROXIES: TOTAL 1106 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 845.384 LDB: =============== DONE WITH MIGRATION ================ 845.387 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 -174.423 -315.126 41.4102 -315.126 293.272 12.5516 41.4102 12.5516 -260.958 GPRESSURE: 98000 -17.6991 -207.303 -42.1505 -103.57 129.688 -104.657 131.717 181.654 -161.791 PRESSAVG: 98000 -21.1876 21.122 69.5312 21.122 10.3891 -2.46927 69.5312 -2.46927 -0.432621 GPRESSAVG: 98000 -19.52 19.8839 69.7093 19.2459 10.2261 -2.43169 71.2566 0.151516 1.48609 TIMING: 98000 CPU: 845.531, 0.00860963/step Wall: 845.531, 0.00860963/step, 0.00478313 hours remaining, 3772.363281 MB of memory in use. ENERGY: 98000 1830.3521 10275.9911 6909.3205 93.5553 -67885.5683 -677.7967 0.0000 0.0000 21810.9646 -27643.1814 308.2694 -49454.1461 -27579.2341 309.4375 -47.3696 -16.6006 310216.6203 -3.7437 -2.6026 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 41.5443 424.682 -349.759 424.682 521.316 47.7521 -349.759 47.7521 1010.54 GPRESSURE: 98500 186.847 82.0089 -328.488 493.156 564.318 -140.679 -385.933 118.329 969.64 PRESSAVG: 98500 -3.82802 -7.80481 0.868371 -7.80481 7.6379 8.98385 0.868371 8.98385 10.1858 GPRESSAVG: 98500 -2.21806 -6.42661 1.43701 -5.71362 7.48975 7.91169 3.59062 8.92165 8.12485 TIMING: 98500 CPU: 849.804, 0.00854439/step Wall: 849.804, 0.00854439/step, 0.00356016 hours remaining, 3772.363281 MB of memory in use. ENERGY: 98500 1847.0665 10248.6781 6893.2845 83.4766 -68048.7189 -402.6520 0.0000 0.0000 21883.5096 -27495.3555 309.2947 -49378.8651 -27353.7480 309.6029 524.4676 573.6016 310383.1369 4.6652 4.4655 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 -113.985 137.969 -454.307 137.969 105.254 -191.587 -454.307 -191.587 74.4714 GPRESSURE: 99000 26.2369 81.895 -398 202.287 36.9474 -249.606 -430.898 -239.569 142.554 PRESSAVG: 99000 7.85437 -17.6126 8.29316 -17.6126 -10.5028 -25.2614 8.29316 -25.2614 0.868607 GPRESSAVG: 99000 6.99318 -16.4421 8.47273 -17.7434 -11.5375 -23.3074 8.59765 -24.6806 0.899971 TIMING: 99000 CPU: 854.084, 0.0085612/step Wall: 854.084, 0.0085612/step, 0.00237811 hours remaining, 3772.363281 MB of memory in use. ENERGY: 99000 1847.2037 10219.4179 6792.1379 83.6104 -67736.8077 -562.4230 0.0000 0.0000 21992.5849 -27364.2759 310.8363 -49356.8608 -27157.1960 309.8219 21.9134 68.5793 310126.2205 -0.5933 -1.2148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 858.748 LDB: ============== END OF LOAD BALANCING =============== 858.748 LDB: =============== DONE WITH MIGRATION ================ 858.749 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 859.1 LDB: Largest compute 864 load 0.040494 is 13.6% of average load 0.298389 LDB: Average compute 0.010206 is 3.4% of average load 0.298389 LDB: TIME 859.103 LOAD: AVG 0.298389 MAX 0.337545 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.36 MB LDB: TIME 859.105 LOAD: AVG 0.298389 MAX 0.337545 PROXIES: TOTAL 1106 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: TIME 859.109 LOAD: AVG 0.298389 MAX 0.314684 PROXIES: TOTAL 1106 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3772.36 MB LDB: ============== END OF LOAD BALANCING =============== 859.112 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 859.115 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 126.69 -70.3173 242.641 -70.3173 -431.593 -1.12953 242.641 -1.12953 -510.514 GPRESSURE: 99500 188.941 33.9335 141.236 -106.145 -480.563 -143.957 239.078 -63.058 -452.632 PRESSAVG: 99500 16.3857 -27.9476 8.34678 -27.9476 13.2372 11.7092 8.34678 11.7092 2.20241 GPRESSAVG: 99500 17.0995 -28.0229 6.25433 -29.793 11.18 8.61208 9.81555 12.1082 0.946627 TIMING: 99500 CPU: 858.424, 0.00867991/step Wall: 858.424, 0.00867991/step, 0.00120554 hours remaining, 3772.363281 MB of memory in use. ENERGY: 99500 1903.0160 10233.9820 6883.0813 93.2359 -67621.7767 -595.9883 0.0000 0.0000 21739.6635 -27364.7864 307.2616 -49104.4499 -27253.5037 310.1227 -271.8055 -248.0844 311193.3022 10.6084 9.7421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 285.348 411.934 -50.9306 411.934 -359.024 174.604 -50.9306 174.604 -392.263 GPRESSURE: 100000 290.281 421.91 -27.8443 469.308 -341.76 135.857 -53.4139 -24.4465 -397.448 PRESSAVG: 100000 4.01849 -5.82766 35.8741 -5.82766 -2.50636 41.6619 35.8741 41.6619 -1.42735 GPRESSAVG: 100000 5.4271 -6.43321 36.6751 -8.05255 0.779977 42.2155 34.7354 40.5617 -3.25566 TIMING: 100000 CPU: 862.679, 0.00850938/step Wall: 862.679, 0.00850938/step, 0 hours remaining, 3772.363281 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 1886.9847 10255.4327 6907.7709 69.3699 -67610.9440 -671.6855 0.0000 0.0000 21857.4774 -27305.5940 308.9268 -49163.0714 -27208.3472 310.0605 -155.3128 -149.6422 310079.6496 0.0283 0.9838 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: 864.882629 CPUTime: 864.882629 Memory: 3772.363281 MB End of program Application 5632784 resources: utime ~110329s, stime ~438s, Rss ~44916, inblocks ~108028, outblocks ~942906