Charmrun> IBVERBS version of charmrun Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21 Charm++> scheduler running in netpoll mode. CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.028 seconds. Info: NAMD 2.9 for Linux-x86_64-ibverbs 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 net-linux-x86_64-ibverbs-iccstatic Info: Built Mon Apr 30 14:03:10 CDT 2012 by jim on dakar.ks.uiuc.edu Info: 1 NAMD 2.9 Linux-x86_64-ibverbs 16 Gn018.ipb.ac.rs demo012 Info: Running on 16 processors, 16 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0459318 s Info: 91.8867 MB of memory in use based on /proc/self/stat Info: Configuration file is lysozyme_wb_eq.conf Info: Working in the current directory /home/demo012/NAMD/4.Equilibration TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 48 0 0 Info: PERIODIC CELL BASIS 2 0 53 0 Info: PERIODIC CELL BASIS 3 0 0 45 Info: PERIODIC CELL CENTER 29 25 1 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 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 lysozyme_wb_eq.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME lysozyme_wb_eq.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME lysozyme_wb_eq Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME lysozyme_wb_eq.restart Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 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 0.495 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.995 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 5000 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 100 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 48 54 48 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_Linux-x86_64-ibverbs.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_Linux-x86_64-ibverbs.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-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1476969755 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB lysozyme_wb.pdb Info: STRUCTURE FILE lysozyme_wb.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES lysozyme_wb_heat.coor Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 566 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.076035 Info: TIME FOR READING PDB FILE: 0.0181339 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 9970 ATOMS Info: 7324 BONDS Info: 6217 ANGLES Info: 5187 DIHEDRALS Info: 351 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 8969 RIGID BONDS Info: 20941 DEGREES OF FREEDOM Info: 3671 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 3671 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 62414.3 amu Info: TOTAL CHARGE = 8 e Info: MASS DENSITY = 0.905344 g/cm^3 Info: ATOM DENSITY = 0.0870894 atoms/A^3 Info: ***************************** Info: Reading from binary file lysozyme_wb_heat.coor Info: Info: Entering startup at 0.230359 s, 189.98 MB of memory in use Info: Startup phase 0 took 0.000399113 s, 189.98 MB of memory in use Info: Startup phase 1 took 0.385022 s, 192.203 MB of memory in use Info: Startup phase 2 took 0.000833988 s, 192.203 MB of memory in use Info: Startup phase 3 took 0.000174999 s, 192.203 MB of memory in use Info: PATCH GRID IS 2 (PERIODIC) BY 3 (PERIODIC) BY 2 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0202608 -0.0955483 -0.0601937 Info: LARGEST PATCH (4) HAS 903 ATOMS Info: Startup phase 4 took 0.00379014 s, 193.875 MB of memory in use Info: PME using 16 and 14 processors for FFT and reciprocal sum. Info: PME USING 16 GRID NODES AND 14 TRANS NODES Info: PME GRID LOCATIONS: 0 1 2 3 4 5 6 7 8 9 ... Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 7 8 9 10 ... Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 5 took 0.00456095 s, 193.875 MB of memory in use Info: Startup phase 6 took 0.00112486 s, 193.875 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.00126219 s, 193.875 MB of memory in use Info: CREATING 300 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: Startup phase 8 took 0.00469184 s, 194.465 MB of memory in use Info: useSync: 1 useProxySync: 0 Info: Startup phase 9 took 0.000251055 s, 194.465 MB of memory in use Info: Startup phase 10 took 0.000441074 s, 194.465 MB of memory in use Info: Finished startup at 0.632911 s, 194.465 MB of memory in use REINITIALIZING VELOCITIES AT STEP 0 TO 310 KELVIN. TCL: Running for 100000 steps PRESSURE: 0 -1407.71 -145.826 329.116 -145.826 -1553.8 -281.968 329.116 -281.968 -1612.14 GPRESSURE: 0 -1390.65 -364.375 428.026 146.546 -1376.45 -346.637 183.516 -191.508 -1727.97 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 455.2331 1084.7752 669.8563 69.6076 -33378.9694 2067.9311 0.0000 0.0000 6450.9784 -22580.5877 310.0406 -29031.5661 -22552.8560 310.0406 -1524.5499 -1498.3561 114480.0000 -1524.5499 -1498.3561 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 0.89128 LDB: ============== END OF LOAD BALANCING =============== 0.892723 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 0.89335 LDB: ============= START OF LOAD BALANCING ============== 1.3198 LDB: Largest compute 16 load 0.131907 is 46.8% of average load 0.282016 LDB: Average compute 0.016984 is 6.0% of average load 0.282016 LDB: Partitioning computes with target load 0.033969 LDB: Partitioning compute 12 with load 0.108863 by 4 LDB: Partitioning compute 24 with load 0.036650 by 2 LDB: Partitioning compute 26 with load 0.062644 by 2 LDB: Partitioning compute 32 with load 0.051901 by 2 LDB: Partitioning compute 21 with load 0.123632 by 4 LDB: Partitioning compute 141 with load 0.042520 by 2 LDB: Partitioning compute 143 with load 0.065584 by 2 LDB: Partitioning compute 149 with load 0.043505 by 2 LDB: Partitioning compute 13 with load 0.102216 by 4 LDB: Partitioning compute 37 with load 0.035995 by 2 LDB: Partitioning compute 39 with load 0.070303 by 3 LDB: Partitioning compute 45 with load 0.052600 by 2 LDB: Partitioning compute 14 with load 0.114840 by 4 LDB: Partitioning compute 50 with load 0.054622 by 2 LDB: Partitioning compute 52 with load 0.076929 by 3 LDB: Partitioning compute 58 with load 0.049205 by 2 LDB: Partitioning compute 22 with load 0.114581 by 4 LDB: Partitioning compute 154 with load 0.038540 by 2 LDB: Partitioning compute 156 with load 0.056876 by 2 LDB: Partitioning compute 162 with load 0.041171 by 2 LDB: Partitioning compute 17 with load 0.104980 by 4 LDB: Partitioning compute 89 with load 0.036378 by 2 LDB: Partitioning compute 91 with load 0.047826 by 2 LDB: Partitioning compute 97 with load 0.048419 by 2 LDB: Partitioning compute 18 with load 0.110185 by 4 LDB: Partitioning compute 102 with load 0.036833 by 2 LDB: Partitioning compute 104 with load 0.064588 by 2 LDB: Partitioning compute 110 with load 0.040198 by 2 LDB: Partitioning compute 19 with load 0.113515 by 4 LDB: Partitioning compute 115 with load 0.044329 by 2 LDB: Partitioning compute 117 with load 0.069948 by 3 LDB: Partitioning compute 15 with load 0.120058 by 4 LDB: Partitioning compute 63 with load 0.041518 by 2 LDB: Partitioning compute 65 with load 0.063612 by 2 LDB: Partitioning compute 71 with load 0.055561 by 2 LDB: Partitioning compute 16 with load 0.131907 by 4 LDB: Partitioning compute 76 with load 0.049006 by 2 LDB: Partitioning compute 78 with load 0.061770 by 2 LDB: Partitioning compute 84 with load 0.055418 by 2 LDB: Partitioning compute 23 with load 0.111348 by 4 LDB: Partitioning compute 167 with load 0.044387 by 2 LDB: Partitioning compute 169 with load 0.048532 by 2 LDB: Partitioning compute 20 with load 0.123001 by 4 LDB: Partitioning compute 128 with load 0.056572 by 2 LDB: Partitioning compute 130 with load 0.066364 by 2 LDB: Partitioning compute 136 with load 0.044962 by 2 LDB: Increased migratable compute count from 228 to 301 LDB: Largest unpartitionable compute is 0.006580 LDB: ============== END OF LOAD BALANCING =============== 1.3246 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.32593 Info: Initial time: 16 CPUs 0.0106573 s/step 0.0616743 days/ns 194.934 MB memory LDB: ============= START OF LOAD BALANCING ============== 1.43506 LDB: ============== END OF LOAD BALANCING =============== 1.43534 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.43598 LDB: ============= START OF LOAD BALANCING ============== 1.86955 LDB: Largest compute 20 load 0.035670 is 12.5% of average load 0.285918 LDB: Average compute 0.013078 is 4.6% of average load 0.285918 LDB: TIME 1.87014 LOAD: AVG 0.285918 MAX 0.433074 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 194.934 MB LDB: TIME 1.87061 LOAD: AVG 0.285918 MAX 0.331238 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 TorusLB MEM: 194.934 MB LDB: ============== END OF LOAD BALANCING =============== 1.87165 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.87334 Info: Initial time: 16 CPUs 0.0107898 s/step 0.0624412 days/ns 195.215 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.29937 LDB: Largest compute 175 load 0.043802 is 12.1% of average load 0.361640 LDB: Average compute 0.016443 is 4.5% of average load 0.361640 LDB: TIME 2.30002 LOAD: AVG 0.36164 MAX 0.419199 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 195.215 MB LDB: TIME 2.30019 LOAD: AVG 0.36164 MAX 0.419199 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 RefineTorusLB MEM: 195.215 MB LDB: TIME 2.30087 LOAD: AVG 0.36164 MAX 0.384303 PROXIES: TOTAL 94 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 195.215 MB LDB: ============== END OF LOAD BALANCING =============== 2.30181 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.30276 Info: Initial time: 16 CPUs 0.00848292 s/step 0.049091 days/ns 196.27 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.71079 LDB: Largest compute 143 load 0.047119 is 13.0% of average load 0.362210 LDB: Average compute 0.016459 is 4.5% of average load 0.362210 LDB: TIME 2.71141 LOAD: AVG 0.36221 MAX 0.390814 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 196.578 MB LDB: TIME 2.71159 LOAD: AVG 0.36221 MAX 0.390814 PROXIES: TOTAL 94 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 196.578 MB LDB: TIME 2.71182 LOAD: AVG 0.36221 MAX 0.385017 PROXIES: TOTAL 94 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 196.578 MB LDB: ============== END OF LOAD BALANCING =============== 2.71272 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.71343 Info: Benchmark time: 16 CPUs 0.00814604 s/step 0.0471415 days/ns 196.578 MB memory Info: Benchmark time: 16 CPUs 0.00813846 s/step 0.0470976 days/ns 196.578 MB memory Info: Benchmark time: 16 CPUs 0.00816676 s/step 0.0472614 days/ns 196.578 MB memory PRESSURE: 500 313.502 590.156 -68.3047 590.156 256.39 212.701 -68.3047 212.701 -459.86 GPRESSURE: 500 547.249 554.688 139.461 258.379 314.939 -83.9413 56.5158 219.321 -677.705 PRESSAVG: 500 69.3431 -28.3254 -26.135 -28.3254 12.0684 32.3023 -26.135 32.3023 -108.449 GPRESSAVG: 500 69.4219 -27.8771 -28.5357 -31.9702 12.8161 32.5421 -24.9846 31.9423 -108.685 ENERGY: 500 401.8914 1097.5886 673.6247 66.9903 -33653.9422 2043.6252 0.0000 0.0000 6672.9282 -22697.2937 320.7077 -29370.2219 -22667.2032 313.1620 36.6774 61.4943 102692.8014 -9.0124 -8.8157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.003 seconds, 197.176 MB of memory in use OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.005 seconds, 197.176 MB of memory in use WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.004 seconds, 197.637 MB of memory in use PRESSURE: 1000 -119.302 10.2916 -368.853 10.2916 -301.259 699.007 -368.853 699.007 -18.2632 GPRESSURE: 1000 -120.643 67.3117 -44.2232 176.132 -191.342 631.055 -578.361 596.678 -41.9235 PRESSAVG: 1000 41.2692 -2.87078 52.1705 -2.87078 -25.6455 -86.5667 52.1705 -86.5667 -46.7096 GPRESSAVG: 1000 40.5841 -2.7479 55.3392 -1.46236 -25.6563 -87.543 49.7559 -85.8336 -45.7467 ENERGY: 1000 398.2988 1159.5730 688.5488 65.9340 -33541.1300 1855.6686 0.0000 0.0000 6553.4761 -22819.6308 314.9667 -29373.1069 -22792.1343 315.8226 -146.2749 -117.9693 99986.2043 -10.3620 -10.2730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.001 seconds, 197.984 MB of memory in use PRESSURE: 1500 -527.306 512.965 -13.4404 512.965 -157.987 -4.56287 -13.4404 -4.56287 -296.931 GPRESSURE: 1500 -404.433 633.459 -141.365 207.906 -132.457 -48.6467 73.7191 62.8715 -357.894 PRESSAVG: 1500 49.2474 36.237 15.3538 36.237 -23.5205 32.9991 15.3538 32.9991 -73.7441 GPRESSAVG: 1500 50.0087 35.4954 13.157 34.7324 -24.9513 33.0724 16.2258 31.8374 -72.9024 ENERGY: 1500 410.5803 1101.9573 691.3424 69.8467 -33515.6514 1833.4361 0.0000 0.0000 6530.1423 -22878.3462 313.8453 -29408.4886 -22848.4949 316.5584 -327.4080 -298.2613 98808.6378 -16.0057 -15.9484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 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 0.003 seconds, 197.984 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.001 seconds, 198.121 MB of memory in use PRESSURE: 2000 -882.169 -277.237 439.859 -277.237 -1254.76 -270.203 439.859 -270.203 -428.9 GPRESSURE: 2000 -939.612 -158.278 225.346 -150.968 -1266.24 -257.346 483.327 -113.476 -271.202 PRESSAVG: 2000 49.7155 15.4159 60.6597 15.4159 -31.5251 61.3285 60.6597 61.3285 0.0183069 GPRESSAVG: 2000 47.5469 15.6936 60.5948 16.4961 -30.6626 62.8087 60.26 60.2469 1.30426 ENERGY: 2000 446.6799 1141.6991 676.7019 77.1420 -33817.7647 1884.3609 0.0000 0.0000 6635.5802 -22955.6007 318.9127 -29591.1809 -22929.6790 316.9367 -855.2752 -825.6838 98742.4241 6.0695 6.0629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.003 seconds, 198.121 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.002 seconds, 198.121 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 19.637 LDB: ============== END OF LOAD BALANCING =============== 19.6373 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19.6379 LDB: ============= START OF LOAD BALANCING ============== 20.0964 LDB: Largest compute 175 load 0.063929 is 16.5% of average load 0.388100 LDB: Average compute 0.017794 is 4.6% of average load 0.388100 LDB: TIME 20.097 LOAD: AVG 0.3881 MAX 0.457402 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.121 MB LDB: TIME 20.0972 LOAD: AVG 0.3881 MAX 0.457402 PROXIES: TOTAL 94 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.121 MB LDB: TIME 20.0976 LOAD: AVG 0.3881 MAX 0.412476 PROXIES: TOTAL 96 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.121 MB LDB: ============== END OF LOAD BALANCING =============== 20.0984 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20.0992 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, 198.121 MB of memory in use PRESSURE: 2500 7.69743 -53.2048 -445.859 -53.2048 790.399 527.844 -445.859 527.844 -203.064 GPRESSURE: 2500 60.8385 91.9533 -271.037 -153.505 771.883 601.011 -423.787 507.519 -157.248 PRESSAVG: 2500 88.9985 18.5985 37.3967 18.5985 24.1953 15.7295 37.3967 15.7295 -69.9333 GPRESSAVG: 2500 90.0219 17.9913 37.7696 19.612 25.1665 17.4061 37.8099 15.9112 -72.2407 ENERGY: 2500 403.8083 1109.7459 705.3717 72.1779 -33967.2346 2028.9710 0.0000 0.0000 6476.7904 -23170.3694 311.2811 -29647.1598 -23141.2259 314.7417 198.3442 225.1578 97898.6334 14.4202 14.3159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.002 seconds, 198.254 MB of memory in use 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 0.004 seconds, 198.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3000 444.806 -108.467 -335.082 -108.467 25.451 486.004 -335.082 486.004 1021.62 GPRESSURE: 3000 515.274 -88.0644 -216.268 -229.912 147.478 327.332 -338.332 326.466 900.64 PRESSAVG: 3000 -2.43285 13.4165 -123.65 13.4165 130.193 127.775 -123.65 127.775 -104.505 GPRESSAVG: 3000 -2.3959 11.5532 -126.169 13.0899 128.943 122.104 -120.614 129.977 -104.247 ENERGY: 3000 403.5578 1138.0468 697.0450 81.4775 -33977.2463 1985.4374 0.0000 0.0000 6436.8878 -23234.7940 309.3634 -29671.6818 -23207.5602 311.6604 497.2911 521.1305 98302.0572 7.7516 7.4332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 PRESSURE: 3500 -780.701 627.525 -108.26 627.525 333.582 45.4298 -108.26 45.4298 -204.503 GPRESSURE: 3500 -849.184 473.264 123.442 782.228 382.965 66.0162 -178.286 71.2626 -139 PRESSAVG: 3500 -80.9557 7.89893 4.37302 7.89893 71.1215 7.1212 4.37302 7.1212 30.4583 GPRESSAVG: 3500 -80.532 9.13922 5.87123 9.6853 71.7727 10.3208 3.4393 4.32466 29.4599 ENERGY: 3500 395.7812 1083.4023 696.9708 69.9021 -33967.0478 1872.4954 0.0000 0.0000 6461.4190 -23387.0771 310.5424 -29848.4961 -23359.3171 309.7334 -217.2072 -201.7396 97749.1901 6.8747 6.9002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 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 0.003 seconds, 198.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4000 -585.048 -270.774 -378.005 -270.774 -958.984 -47.8786 -378.005 -47.8786 -1161.46 GPRESSURE: 4000 -676.574 -375.741 -344.515 -240.429 -1112.29 157.965 -514.5 -299.086 -855.749 PRESSAVG: 4000 -38.4965 116.743 49.778 116.743 110.119 37.3503 49.778 37.3503 -61.1477 GPRESSAVG: 4000 -39.4395 116.256 50.1379 115.247 109.228 38.8584 50.5689 36.3962 -59.7445 ENERGY: 4000 401.7444 1143.0703 686.2412 70.7956 -34023.7393 1794.0705 0.0000 0.0000 6402.1525 -23525.6647 307.6940 -29927.8172 -23495.4888 308.2544 -901.8295 -881.5388 97695.8878 3.4915 3.3480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 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 0.003 seconds, 198.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 37.0813 LDB: ============== END OF LOAD BALANCING =============== 37.0816 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37.0822 LDB: ============= START OF LOAD BALANCING ============== 37.5168 LDB: Largest compute 175 load 0.063061 is 16.1% of average load 0.390696 LDB: Average compute 0.017904 is 4.6% of average load 0.390696 LDB: TIME 37.5174 LOAD: AVG 0.390696 MAX 0.425752 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.254 MB LDB: TIME 37.5175 LOAD: AVG 0.390696 MAX 0.425752 PROXIES: TOTAL 96 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.254 MB LDB: TIME 37.5178 LOAD: AVG 0.390696 MAX 0.414928 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.254 MB LDB: ============== END OF LOAD BALANCING =============== 37.5185 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37.5194 PRESSURE: 4500 255.39 551.296 152.132 551.296 -203.04 150.214 152.132 150.214 -381.031 GPRESSURE: 4500 171.797 423.448 284.567 538.534 -221.582 14.4531 332.904 64.8671 -171.784 PRESSAVG: 4500 4.2684 -32.7149 0.0866322 -32.7149 -103.734 58.3447 0.0866322 58.3447 85.1604 GPRESSAVG: 4500 3.16445 -30.8375 1.46325 -32.2483 -102.849 55.7842 -1.72404 60.1784 85.7256 ENERGY: 4500 454.1523 1161.1311 679.1838 66.4855 -34331.6112 2094.7496 0.0000 0.0000 6439.2418 -23436.6671 309.4765 -29875.9090 -23406.5987 308.2177 -109.5602 -73.8566 97983.0961 -4.7683 -4.6529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.003 seconds, 198.254 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5000 -379.243 5.37015 -346.36 5.37015 -396.597 266.622 -346.36 266.622 -273.822 GPRESSURE: 5000 -336.765 155.985 -428.341 -125.575 -359.002 389.53 -347.213 375.198 -293.69 PRESSAVG: 5000 45.5362 15.2828 24.3972 15.2828 -12.576 -48.8331 24.3972 -48.8331 -38.8719 GPRESSAVG: 5000 46.901 14.6893 24.7069 15.0792 -13.1818 -49.1984 24.856 -49.6137 -39.4497 TIMING: 5000 CPU: 43.7493, 0.00871548/step Wall: 43.8415, 0.00873351/step, 0.230468 hours remaining, 198.550781 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 434.1806 1113.5257 715.5609 73.2731 -34036.8679 1915.0386 0.0000 0.0000 6426.3626 -23358.9265 308.8575 -29785.2890 -23331.0303 310.6577 -349.8874 -329.8189 97521.5000 -1.9706 -1.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 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 0.003 seconds, 198.551 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES PRESSURE: 5500 435.777 455.515 701.375 455.515 276.036 483.773 701.375 483.773 844.452 GPRESSURE: 5500 562.03 416.653 313.095 643.511 363.424 680.945 508.216 221.325 769.932 PRESSAVG: 5500 5.03772 -26.278 32.8335 -26.278 143.689 48.6419 32.8335 48.6419 -113.19 GPRESSAVG: 5500 5.98937 -25.5465 30.1871 -27.1752 142.443 49.1304 32.0667 47.1384 -113.172 ENERGY: 5500 411.3901 1121.6102 676.4108 73.1709 -34035.3986 1933.1765 0.0000 0.0000 6527.5075 -23292.1324 313.7187 -29819.6400 -23266.9872 310.2331 518.7552 565.1291 97836.5708 11.8456 11.7534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6000 -427.719 246.981 -97.1652 246.981 381.504 215.809 -97.1652 215.809 12.1118 GPRESSURE: 6000 -159.33 74.7022 107.035 31.0454 370.642 152.226 -45.4843 279.338 -137.048 PRESSAVG: 6000 117.692 -111.542 -28.891 -111.542 -34.8128 34.706 -28.891 34.706 -82.9216 GPRESSAVG: 6000 116.248 -110.309 -28.4082 -110.814 -33.1782 34.6703 -28.0527 35.3641 -83.7331 ENERGY: 6000 415.2883 1129.3253 711.0233 82.1816 -34080.5708 1954.8817 0.0000 0.0000 6450.1522 -23337.7185 310.0009 -29787.8707 -23312.3909 311.7625 -11.3680 24.7547 97497.7916 -0.0143 -0.2211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 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 LDB: ============= START OF LOAD BALANCING ============== 54.45 LDB: ============== END OF LOAD BALANCING =============== 54.4503 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54.4509 LDB: ============= START OF LOAD BALANCING ============== 54.8841 LDB: Largest compute 175 load 0.064681 is 16.5% of average load 0.391740 LDB: Average compute 0.017944 is 4.6% of average load 0.391740 LDB: TIME 54.8847 LOAD: AVG 0.39174 MAX 0.427099 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.688 MB LDB: TIME 54.8849 LOAD: AVG 0.39174 MAX 0.427099 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.688 MB LDB: TIME 54.885 LOAD: AVG 0.39174 MAX 0.415329 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.688 MB LDB: ============== END OF LOAD BALANCING =============== 54.8858 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54.8866 PRESSURE: 6500 481.427 -195.014 341.494 -195.014 87.6931 -43.9467 341.494 -43.9467 364.731 GPRESSURE: 6500 272.995 -236.481 313.412 -167.194 234.656 -146.104 274.821 -204.777 486.76 PRESSAVG: 6500 29.3548 -51.7117 -31.3276 -51.7117 39.0356 -13.3231 -31.3276 -13.3231 -25.3782 GPRESSAVG: 6500 29.7318 -53.1442 -32.6365 -51.3694 38.0499 -12.4767 -30.8313 -14.7646 -24.6395 ENERGY: 6500 393.9545 1129.2019 695.8912 70.5953 -34214.0089 2124.6563 0.0000 0.0000 6449.6505 -23350.0590 309.9768 -29799.7094 -23320.7773 309.5720 311.2838 331.4704 97692.8859 14.3374 14.3807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7000 -272.963 543.643 -251.152 543.643 -216.671 177.2 -251.152 177.2 634.027 GPRESSURE: 7000 -200.75 431.213 -116.691 486.421 -254.664 399.044 -330.062 118.747 675.192 PRESSAVG: 7000 -113.054 26.9968 153.682 26.9968 -46.7047 14.6181 153.682 14.6181 148.18 GPRESSAVG: 7000 -112.092 27.8517 154.053 25.7024 -45.6765 12.3424 152.279 19.6072 147.054 ENERGY: 7000 407.6112 1104.9482 680.1888 68.5376 -34245.1215 2003.3096 0.0000 0.0000 6501.2654 -23479.2607 312.4574 -29980.5261 -23449.3987 309.6117 48.1307 73.2592 98193.3094 -3.8598 -3.5717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 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 PRESSURE: 7500 545.696 76.976 242.612 76.976 -587.508 164.801 242.612 164.801 386.082 GPRESSURE: 7500 351.872 96.2648 451.445 208.427 -396.327 -2.45674 130.254 384.639 494.861 PRESSAVG: 7500 -50.7045 38.9009 53.9206 38.9009 88.0641 10.9466 53.9206 10.9466 -58.8806 GPRESSAVG: 7500 -51.6433 39.1167 54.2449 40.7073 88.3887 13.261 53.8002 7.38664 -56.9817 ENERGY: 7500 415.2915 1109.4938 672.8384 73.8224 -34317.2146 2098.2114 0.0000 0.0000 6431.0144 -23516.5427 309.0811 -29947.5571 -23485.6724 307.9849 114.7566 150.1355 97075.2918 -7.1737 -6.7454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 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 PRESSURE: 8000 -377.987 -312.568 190.107 -312.568 186.499 464.807 190.107 464.807 559.952 GPRESSURE: 8000 -237.263 -379.03 28.4684 -202.126 184.031 290.133 -14.7524 432.302 481.093 PRESSAVG: 8000 132.174 71.9669 -4.39323 71.9669 -164.029 87.3175 -4.39323 87.3175 43.4533 GPRESSAVG: 8000 133.032 70.9361 -4.28013 73.1201 -164.774 85.7439 -4.01331 87.6443 43.283 ENERGY: 8000 406.8256 1088.4382 696.2553 69.7143 -34129.6068 1920.0260 0.0000 0.0000 6458.2076 -23490.1397 310.3880 -29948.3473 -23459.4247 307.6932 122.8213 142.6204 96620.3776 3.8662 3.8469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 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 LDB: ============= START OF LOAD BALANCING ============== 71.7816 LDB: ============== END OF LOAD BALANCING =============== 71.7819 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71.7825 LDB: ============= START OF LOAD BALANCING ============== 72.2146 LDB: Largest compute 123 load 0.065047 is 16.6% of average load 0.392347 LDB: Average compute 0.017966 is 4.6% of average load 0.392347 LDB: TIME 72.2152 LOAD: AVG 0.392347 MAX 0.422622 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.82 MB LDB: TIME 72.2154 LOAD: AVG 0.392347 MAX 0.422622 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.82 MB LDB: TIME 72.2155 LOAD: AVG 0.392347 MAX 0.416977 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.82 MB LDB: ============== END OF LOAD BALANCING =============== 72.2164 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72.2171 PRESSURE: 8500 -529.714 193.401 324.682 193.401 -162.271 -45.6618 324.682 -45.6618 164.161 GPRESSURE: 8500 -431.852 59.0314 510.362 332.998 -216.027 -328.466 574.203 69.1302 211.89 PRESSAVG: 8500 24.4477 75.7204 70.6612 75.7204 -46.8192 144.549 70.6612 144.549 -37.562 GPRESSAVG: 8500 25.2138 75.2982 69.9711 75.1601 -47.2505 144.774 70.8838 143.837 -37.93 ENERGY: 8500 412.2066 1120.2642 685.9938 61.0547 -34087.3115 1957.0356 0.0000 0.0000 6429.1824 -23421.5742 308.9931 -29850.7566 -23390.7795 308.7683 -175.9413 -145.3299 97566.8570 -19.9778 -19.9889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 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 PRESSURE: 9000 -893.872 552.222 -222.84 552.222 45.5372 -729.856 -222.84 -729.856 -324.177 GPRESSURE: 9000 -1032 454.602 -4.60171 530.256 163.821 -218.105 -308.642 -853.171 -243.271 PRESSAVG: 9000 21.0315 141.665 -13.9067 141.665 91.1921 37.806 -13.9067 37.806 -140.77 GPRESSAVG: 9000 19.9888 141.912 -12.7911 141.774 92.5585 38.0237 -15.0156 39.7615 -140.224 ENERGY: 9000 434.5049 1138.8857 696.6374 68.6159 -34288.3685 2018.6390 0.0000 0.0000 6482.0124 -23449.0732 311.5321 -29931.0856 -23419.6798 308.9661 -390.8375 -370.4834 97493.1584 -9.5155 -9.2256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9500 -297.254 -437.899 362.148 -437.899 519.824 -310.028 362.148 -310.028 -46.9855 GPRESSURE: 9500 -311.022 -228.927 350.288 -572.797 516.011 68.186 173.292 -127.593 71.4899 PRESSAVG: 9500 -21.6662 -29.8347 -52.7926 -29.8347 107.881 -51.8998 -52.7926 -51.8998 -71.1865 GPRESSAVG: 9500 -20.8377 -30.236 -53.7045 -30.0784 107.437 -50.5471 -52.1626 -52.4241 -70.8773 ENERGY: 9500 416.3097 1098.9857 669.8119 66.7992 -34188.5819 2029.8077 0.0000 0.0000 6484.0160 -23422.8517 311.6284 -29906.8677 -23394.6206 309.1773 58.5282 92.1596 97149.1870 5.0094 5.2405 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 PRESSURE: 10000 382.981 163.645 -345.639 163.645 604.79 -474.449 -345.639 -474.449 536.177 GPRESSURE: 10000 288.633 -35.9848 -489.799 270.035 792.793 -308.56 -310.36 -328.144 502.939 PRESSAVG: 10000 -22.8336 -75.5117 -44.1298 -75.5117 -11.659 41.3245 -44.1298 41.3245 64.3176 GPRESSAVG: 10000 -22.3771 -76.6672 -43.3497 -76.3488 -10.9468 38.4717 -43.6156 41.85 63.8375 TIMING: 10000 CPU: 87.0508, 0.00866028/step Wall: 87.2284, 0.00867738/step, 0.216935 hours remaining, 198.957031 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 422.0081 1131.5944 685.3103 67.1141 -34442.4098 2060.2542 0.0000 0.0000 6507.7690 -23568.3597 312.7700 -30076.1288 -23542.1997 308.3776 507.9829 528.1218 97162.3596 9.9417 10.1712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 89.1589 LDB: ============== END OF LOAD BALANCING =============== 89.1594 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89.1601 LDB: ============= START OF LOAD BALANCING ============== 89.5983 LDB: Largest compute 175 load 0.062809 is 16.0% of average load 0.393121 LDB: Average compute 0.018009 is 4.6% of average load 0.393121 LDB: TIME 89.5989 LOAD: AVG 0.393121 MAX 0.423976 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 89.5991 LOAD: AVG 0.393121 MAX 0.423976 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 89.5993 LOAD: AVG 0.393121 MAX 0.417547 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 89.6002 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89.6009 PRESSURE: 10500 333.686 -312.767 47.0646 -312.767 -774.633 555.84 47.0646 555.84 213.088 GPRESSURE: 10500 417.619 -464.117 309.026 -326.436 -692.164 430.859 -73.3682 434.995 109.476 PRESSAVG: 10500 54.7849 27.9519 -22.0104 27.9519 11.0987 16.6618 -22.0104 16.6618 -31.3295 GPRESSAVG: 10500 55.0673 29.564 -20.9441 27.5358 10.8722 19.6493 -21.2409 14.7076 -31.5756 ENERGY: 10500 383.7468 1119.0669 679.5919 74.0836 -34176.8922 1951.2163 0.0000 0.0000 6388.9070 -23580.2798 307.0574 -29969.1867 -23549.2092 306.1937 -75.9528 -55.0230 98051.0898 11.5180 11.4546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES PRESSURE: 11000 -545.773 27.9063 44.0403 27.9063 -462.848 -143.739 44.0403 -143.739 -183.337 GPRESSURE: 11000 -512.679 33.8254 -96.7515 -31.4455 -316.433 -183.887 177.155 -291.742 -271.084 PRESSAVG: 11000 -58.0263 53.5247 49.8418 53.5247 -80.2823 41.0363 49.8418 41.0363 150.086 GPRESSAVG: 11000 -57.9022 54.3208 47.2926 53.8859 -81.5357 40.0122 49.495 42.0866 151.118 ENERGY: 11000 424.1972 1086.3505 663.8820 66.9361 -34028.1101 1859.2626 0.0000 0.0000 6399.4373 -23528.0444 307.5635 -29927.4817 -23504.0839 308.1283 -397.3196 -366.7323 97664.9570 3.9259 3.8933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11500 -405.434 109.595 317.895 109.595 527.253 126.163 317.895 126.163 -185.25 GPRESSURE: 11500 -374.975 -70.867 319.471 137.572 480.998 82.8945 259.96 2.7322 -105.523 PRESSAVG: 11500 -12.8721 70.0534 -3.35255 70.0534 152.1 26.7871 -3.35255 26.7871 -128.127 GPRESSAVG: 11500 -12.1268 70.8869 -2.31538 69.3142 151.708 25.7155 -4.86835 27.3498 -129.125 ENERGY: 11500 400.8777 1113.8601 659.5334 71.3037 -34221.4205 2019.6287 0.0000 0.0000 6358.8118 -23597.4050 305.6110 -29956.2168 -23570.3058 306.9648 -21.1439 0.1665 97677.5463 3.7003 3.4855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 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 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 PRESSURE: 12000 486.98 17.2795 246.579 17.2795 -460.597 -133.562 246.579 -133.562 -380.175 GPRESSURE: 12000 438.313 -104.127 328.764 -122.473 -264.267 -297.37 204.876 89.7755 -421.77 PRESSAVG: 12000 -33.4508 73.9887 13.3305 73.9887 127.665 -22.5112 13.3305 -22.5112 -92.655 GPRESSAVG: 12000 -35.9394 73.055 14.056 74.436 129.043 -22.6512 14.5792 -21.2391 -91.65 ENERGY: 12000 426.0821 1107.3286 663.4192 71.1512 -34193.6637 2006.3737 0.0000 0.0000 6303.0669 -23616.2420 302.9318 -29919.3089 -23589.7462 307.0547 -117.9306 -82.5746 97701.7269 0.5197 0.4846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 LDB: ============= START OF LOAD BALANCING ============== 106.496 LDB: ============== END OF LOAD BALANCING =============== 106.497 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 106.497 LDB: ============= START OF LOAD BALANCING ============== 106.931 LDB: Largest compute 175 load 0.062450 is 15.9% of average load 0.393068 LDB: Average compute 0.018005 is 4.6% of average load 0.393068 LDB: TIME 106.931 LOAD: AVG 0.393068 MAX 0.419634 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 106.931 LOAD: AVG 0.393068 MAX 0.419634 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 106.932 LOAD: AVG 0.393068 MAX 0.417087 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 106.932 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 106.933 PRESSURE: 12500 -886.426 368.936 -347.822 368.936 126.622 -47.2602 -347.822 -47.2602 -801.572 GPRESSURE: 12500 -745.542 581.673 -125.009 353.149 144.363 -29.7118 -533.641 8.31098 -880.217 PRESSAVG: 12500 56.0654 136.522 3.0885 136.522 10.0348 -117.142 3.0885 -117.142 -28.232 GPRESSAVG: 12500 57.5451 136.265 4.07785 139.58 9.21994 -118.507 2.79587 -116.853 -28.7901 ENERGY: 12500 438.7465 1104.9957 676.7842 73.8628 -34073.2770 1871.8738 0.0000 0.0000 6449.2240 -23457.7900 309.9563 -29907.0140 -23427.1091 307.0660 -520.4584 -493.7984 97908.4434 12.6227 12.6583 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 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES PRESSURE: 13000 122.743 441.273 422.824 441.273 423.767 350.56 422.824 350.56 604.231 GPRESSURE: 13000 173.065 289.538 191.019 488.508 423.323 309.001 353.198 417.764 623.655 PRESSAVG: 13000 29.7786 -7.30959 -86.3199 -7.30959 -31.8672 -96.8595 -86.3199 -96.8595 -63.9038 GPRESSAVG: 13000 30.3547 -6.71407 -88.125 -7.4319 -31.9013 -95.9242 -84.5638 -99.2482 -64.4916 ENERGY: 13000 385.5742 1090.1003 689.3029 79.8201 -34163.3430 1992.3761 0.0000 0.0000 6449.0760 -23477.0934 309.9492 -29926.1693 -23446.4730 309.1255 383.5805 406.6811 96949.1328 -21.9975 -22.0127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13500 94.588 -161.891 -111.276 -161.891 16.6315 167.478 -111.276 167.478 -428.728 GPRESSURE: 13500 62.6621 -465.947 -97.1694 -214.436 17.7057 209.041 23.2712 97.4177 -313.3 PRESSAVG: 13500 -103.003 11.6475 -47.6277 11.6475 77.7932 68.3839 -47.6277 68.3839 64.5696 GPRESSAVG: 13500 -103.872 10.182 -46.168 8.96567 77.712 66.8829 -48.9334 69.4345 65.4608 ENERGY: 13500 393.0916 1142.5919 667.9952 83.3583 -33986.5891 1904.5168 0.0000 0.0000 6421.9498 -23373.0854 308.6454 -29795.0353 -23343.7962 311.0041 -105.8361 -77.6442 97347.2483 13.1200 13.1003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 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 PRESSURE: 14000 -406.557 119.539 300.423 119.539 273.163 148.183 300.423 148.183 -439.992 GPRESSURE: 14000 -474.289 124.119 481.377 246.693 330.174 264.826 153.678 159.755 -384.268 PRESSAVG: 14000 30.9676 67.3936 72.0702 67.3936 14.6375 -74.3089 72.0702 -74.3089 33.3424 GPRESSAVG: 14000 30.6406 67.4806 71.513 67.361 14.7541 -73.5556 71.5295 -73.2523 32.1454 ENERGY: 14000 419.6049 1135.1594 661.8575 71.1684 -33968.8053 1851.5077 0.0000 0.0000 6501.0670 -23328.4405 312.4479 -29829.5075 -23300.6705 312.5330 -191.1286 -176.1275 97783.2964 26.3158 25.8467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 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 LDB: ============= START OF LOAD BALANCING ============== 123.844 LDB: ============== END OF LOAD BALANCING =============== 123.845 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 123.845 LDB: ============= START OF LOAD BALANCING ============== 124.274 LDB: Largest compute 175 load 0.061972 is 15.8% of average load 0.392087 LDB: Average compute 0.017941 is 4.6% of average load 0.392087 LDB: TIME 124.274 LOAD: AVG 0.392087 MAX 0.41466 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 124.275 LOAD: AVG 0.392087 MAX 0.41466 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 124.275 LOAD: AVG 0.392087 MAX 0.41466 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 124.275 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 124.276 PRESSURE: 14500 -236.864 426.789 415.803 426.789 353.127 -5.22192 415.803 -5.22192 358.93 GPRESSURE: 14500 -136.835 540.493 447.524 172.681 398.538 -246.547 127.854 -74.1116 286.069 PRESSAVG: 14500 86.7884 56.176 -55.56 56.176 -76.622 73.2603 -55.56 73.2603 -15.3386 GPRESSAVG: 14500 86.3018 55.9093 -57.3377 57.1508 -77.0592 73.9836 -53.1589 71.1594 -14.9969 ENERGY: 14500 391.6250 1118.0559 671.1038 69.8870 -33976.3364 1921.3945 0.0000 0.0000 6505.7021 -23298.5681 312.6707 -29804.2702 -23269.8090 311.9360 158.3976 182.5908 97727.5062 -1.7240 -1.9181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 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 PRESSURE: 15000 -808.982 -719.489 -39.0901 -719.489 373.104 159.35 -39.0901 159.35 -796.756 GPRESSURE: 15000 -737.45 -523.592 111.309 -500.464 318.068 -86.0612 -229.955 445.206 -737.839 PRESSAVG: 15000 -58.6398 43.5359 -10.0453 43.5359 30.8893 124.502 -10.0453 124.502 23.0985 GPRESSAVG: 15000 -57.2874 44.4786 -10.2333 43.6421 29.5561 126.122 -11.4269 126.445 22.9092 TIMING: 15000 CPU: 130.315, 0.00865288/step Wall: 130.559, 0.00866612/step, 0.204617 hours remaining, 198.957031 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 394.1245 1112.3024 664.3982 70.0079 -33878.5932 1886.2709 0.0000 0.0000 6465.6650 -23285.8242 310.7464 -29751.4893 -23251.7528 311.7920 -410.8784 -385.7402 98301.5257 -1.5507 -1.6074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 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 PRESSURE: 15500 -23.5084 -344.432 -137.171 -344.432 -366.074 -392.494 -137.171 -392.494 -479.889 GPRESSURE: 15500 55.9431 -159.754 -65.9224 -144.312 -265.902 -484.784 54.4554 -460.722 -547.756 PRESSAVG: 15500 27.5265 -112.798 -49.6013 -112.798 -54.377 -0.680473 -49.6013 -0.680473 52.525 GPRESSAVG: 15500 27.3244 -111.571 -47.507 -111.576 -53.7594 -2.76048 -49.2965 -1.87532 52.3143 ENERGY: 15500 420.1956 1107.7064 671.2864 80.3616 -33833.3844 1860.3675 0.0000 0.0000 6484.5908 -23208.8761 311.6560 -29693.4669 -23181.6293 312.9477 -289.8237 -252.5714 97992.9062 8.5582 8.6264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 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 PRESSURE: 16000 788.612 -254.766 -310.799 -254.766 167.824 332.141 -310.799 332.141 89.3022 GPRESSURE: 16000 693.591 99.3131 -376.936 -348.182 179.739 104.717 -35.6907 294.236 260.631 PRESSAVG: 16000 67.9895 -35.0961 -27.4194 -35.0961 63.8544 -40.8331 -27.4194 -40.8331 -96.1013 GPRESSAVG: 16000 68.3407 -35.2708 -28.4713 -37.2423 64.6858 -43.0427 -28.0856 -39.6746 -95.7568 ENERGY: 16000 420.3083 1140.6282 677.2789 63.5159 -33931.4424 1963.6820 0.0000 0.0000 6395.0633 -23270.9658 307.3533 -29666.0291 -23241.2515 312.6125 348.5793 377.9869 96895.5570 11.9142 12.4232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 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 LDB: ============= START OF LOAD BALANCING ============== 141.135 LDB: ============== END OF LOAD BALANCING =============== 141.135 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 141.136 LDB: ============= START OF LOAD BALANCING ============== 141.566 LDB: Largest compute 123 load 0.062229 is 15.8% of average load 0.393513 LDB: Average compute 0.018015 is 4.6% of average load 0.393513 LDB: TIME 141.567 LOAD: AVG 0.393513 MAX 0.41734 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 141.567 LOAD: AVG 0.393513 MAX 0.41734 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 141.567 LOAD: AVG 0.393513 MAX 0.41734 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 141.568 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 141.569 PRESSURE: 16500 118.571 -156.963 199.075 -156.963 -160.641 30.7798 199.075 30.7798 190.315 GPRESSURE: 16500 196.862 71.0334 252.361 -105.683 -242.768 1.31067 266.663 -24.3741 304.342 PRESSAVG: 16500 71.2786 93.7601 -64.2181 93.7601 -113.659 14.5303 -64.2181 14.5303 116.443 GPRESSAVG: 16500 70.8097 94.8811 -63.2227 94.736 -112.169 15.8056 -64.7911 11.5732 116.644 ENERGY: 16500 426.4539 1109.2661 693.4914 74.9097 -33901.0693 1900.0080 0.0000 0.0000 6477.7138 -23219.2263 311.3255 -29696.9401 -23189.7084 312.1116 49.4149 86.1453 98079.5918 24.6875 25.0948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 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 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES PRESSURE: 17000 -157.811 479.414 115.667 479.414 91.7386 -150.68 115.667 -150.68 -1043.07 GPRESSURE: 17000 -52.2075 556.069 -2.49306 -64.8162 7.89038 -135.761 10.7425 -141.315 -952.327 PRESSAVG: 17000 93.3252 79.6086 3.07459 79.6086 -22.7862 -9.93523 3.07459 -9.93523 -42.7934 GPRESSAVG: 17000 94.1195 77.6024 2.15768 78.99 -23.9962 -7.82084 4.23013 -7.85917 -42.184 ENERGY: 17000 405.2598 1090.3890 664.3596 68.7866 -34036.5469 1938.8118 0.0000 0.0000 6537.1138 -23331.8264 314.1803 -29868.9401 -23305.3132 312.2507 -369.7124 -332.2149 98110.8452 9.2485 9.3131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17500 -431.94 -137.837 35.3586 -137.837 -959.752 -11.9945 35.3586 -11.9945 -439.032 GPRESSURE: 17500 -568.988 -78.2155 -188.812 -150.825 -968.777 -90.0187 270.093 36.7726 -195.257 PRESSAVG: 17500 -0.815262 -13.7467 -50.6965 -13.7467 36.5199 -25.4196 -50.6965 -25.4196 -28.3014 GPRESSAVG: 17500 -2.41706 -12.9775 -49.0072 -14.7897 37.9323 -26.1499 -51.7349 -26.6213 -28.496 ENERGY: 17500 397.9325 1111.5793 691.2332 63.8915 -33880.9349 1835.5651 0.0000 0.0000 6430.7084 -23350.0249 309.0664 -29780.7334 -23317.6155 310.4082 -610.2413 -577.6739 98195.7607 2.4677 2.3397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 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 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES PRESSURE: 18000 -52.3143 156.524 -244.334 156.524 357.852 -238.309 -244.334 -238.309 -212.997 GPRESSURE: 18000 53.9088 258.353 -60.3169 72.5509 242.107 -69.8914 -409.455 -107.813 -102.035 PRESSAVG: 18000 46.6212 7.59346 -77.4597 7.59346 -123.527 -2.61222 -77.4597 -2.61222 97.9423 GPRESSAVG: 18000 46.2882 7.46124 -79.4914 8.87521 -123.172 -4.47476 -77.6493 -1.48131 98.2856 ENERGY: 18000 396.5172 1107.3204 674.6088 72.5789 -34225.1034 2028.7611 0.0000 0.0000 6460.7758 -23484.5413 310.5115 -29945.3171 -23453.7665 311.8395 30.8469 64.6601 98111.0474 7.0120 7.1340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 158.353 LDB: ============== END OF LOAD BALANCING =============== 158.353 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 158.354 LDB: ============= START OF LOAD BALANCING ============== 158.782 LDB: Largest compute 175 load 0.062812 is 16.1% of average load 0.389642 LDB: Average compute 0.017805 is 4.6% of average load 0.389642 LDB: TIME 158.782 LOAD: AVG 0.389642 MAX 0.411753 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 158.783 LOAD: AVG 0.389642 MAX 0.411753 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 158.783 LOAD: AVG 0.389642 MAX 0.411753 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 158.783 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 158.784 PRESSURE: 18500 -213.167 454.474 -78.0456 454.474 -273.185 -98.4787 -78.0456 -98.4787 334.907 GPRESSURE: 18500 -211.334 232.773 19.3395 571.091 -318.051 -219.487 -210.539 -175.487 464.959 PRESSAVG: 18500 60.6326 -67.9499 -102.513 -67.9499 -17.893 -52.5337 -102.513 -52.5337 -50.4595 GPRESSAVG: 18500 60.5846 -67.9736 -102.155 -69.6345 -17.5313 -50.7242 -100.952 -54.5791 -51.1678 ENERGY: 18500 399.4679 1106.3237 697.7658 69.9192 -34215.2836 1991.7730 0.0000 0.0000 6420.4965 -23529.5376 308.5756 -29950.0341 -23502.1828 308.5917 -50.4817 -21.4754 97910.1047 -2.5733 -2.7048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19000 540.786 -254.782 268.601 -254.782 972.53 54.8971 268.601 54.8971 -661.303 GPRESSURE: 19000 490.991 -375.643 352.677 -270.633 952.79 -64.6976 300.062 -119.094 -493.224 PRESSAVG: 19000 141.646 -52.9772 -25.9409 -52.9772 53.8745 12.4597 -25.9409 12.4597 -201.825 GPRESSAVG: 19000 141.738 -54.2106 -27.2371 -50.8455 52.9986 11.5822 -26.919 12.5232 -200.58 ENERGY: 19000 399.2060 1090.9741 683.0974 82.6059 -34244.0039 2012.9248 0.0000 0.0000 6318.8390 -23656.3567 303.6898 -29975.1957 -23631.8577 305.4757 284.0041 316.8522 97074.1868 -2.1018 -1.9479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 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 PRESSURE: 19500 -611.696 -358.016 -399.862 -358.016 828.676 135.075 -399.862 135.075 -449.026 GPRESSURE: 19500 -663.684 -326.343 -613.144 -393.173 943.923 100.024 -103.729 272.019 -423.098 PRESSAVG: 19500 60.055 10.341 -45.0504 10.341 137.923 -67.3339 -45.0504 -67.3339 -161.918 GPRESSAVG: 19500 60.5262 12.1685 -45.6504 10.5758 139.199 -68.1362 -44.5788 -66.7884 -162.749 ENERGY: 19500 393.2010 1117.8871 675.0075 72.2049 -34129.1914 1918.8536 0.0000 0.0000 6319.8029 -23632.2344 303.7362 -29952.0373 -23605.7654 303.9054 -77.3488 -47.6196 97516.6215 12.0199 12.3256 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 PRESSURE: 20000 -845.726 209.051 304.372 209.051 -309.807 -410.294 304.372 -410.294 -848.279 GPRESSURE: 20000 -845.939 98.8503 344.79 228.865 -283.907 -356.635 301.343 -394.28 -770.222 PRESSAVG: 20000 -43.25 -13.857 -40.9618 -13.857 147.875 123.716 -40.9618 123.716 -31.055 GPRESSAVG: 20000 -43.7113 -14.5472 -38.9981 -15.4802 146.896 123.548 -42.1642 125.147 -30.3801 TIMING: 20000 CPU: 173.388, 0.00861449/step Wall: 173.716, 0.0086315/step, 0.191811 hours remaining, 198.957031 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 438.2107 1094.7646 684.8932 71.8768 -34030.8094 1868.6346 0.0000 0.0000 6353.7320 -23518.6976 305.3668 -29872.4296 -23487.9564 306.8893 -667.9373 -633.3559 97544.0377 24.5233 24.2683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 175.627 LDB: ============== END OF LOAD BALANCING =============== 175.627 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 175.627 LDB: ============= START OF LOAD BALANCING ============== 176.059 LDB: Largest compute 123 load 0.060526 is 15.5% of average load 0.390372 LDB: Average compute 0.017845 is 4.6% of average load 0.390372 LDB: TIME 176.059 LOAD: AVG 0.390372 MAX 0.414946 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 176.06 LOAD: AVG 0.390372 MAX 0.414946 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 176.06 LOAD: AVG 0.390372 MAX 0.414946 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 176.06 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 176.061 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES PRESSURE: 20500 -353.288 -316.072 360.819 -316.072 -540.09 -781.723 360.819 -781.723 -208.205 GPRESSURE: 20500 -208.812 -467.486 328.701 -117.242 -559.502 -793.742 251.592 -737.548 -242.325 PRESSAVG: 20500 -84.7402 -36.7216 18.2362 -36.7216 66.3642 -73.8524 18.2362 -73.8524 2.74775 GPRESSAVG: 20500 -85.3432 -35.791 16.3509 -36.3584 67.4773 -72.6419 18.6975 -73.9679 2.82289 ENERGY: 20500 386.1205 1120.0156 667.9062 63.3823 -34283.1782 2019.8278 0.0000 0.0000 6357.1322 -23668.7937 305.5302 -30025.9259 -23639.0800 308.2141 -367.1940 -336.8798 97948.7908 -5.2094 -5.0143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21000 30.1722 -124.411 -280.311 -124.411 -216.921 -645.455 -280.311 -645.455 484.796 GPRESSURE: 21000 22.6951 -108.937 -316.599 -384.186 -41.1368 -886.055 -329.856 -509.614 388.87 PRESSAVG: 21000 47.937 -140.192 84.3031 -140.192 -23.3813 -145.473 84.3031 -145.473 2.75448 GPRESSAVG: 21000 49.5545 -139.933 85.0369 -141.283 -23.9703 -148.01 81.9239 -146.321 1.98848 ENERGY: 21000 409.9051 1115.6861 665.0672 72.4876 -34270.6552 1994.5612 0.0000 0.0000 6353.1350 -23659.8129 305.3381 -30012.9480 -23626.5394 306.6153 99.3489 123.4760 97605.9781 9.1034 9.1909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 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 PRESSURE: 21500 552.236 -14.3139 14.4831 -14.3139 -225.514 14.7385 14.4831 14.7385 121.244 GPRESSURE: 21500 599.164 38.6186 -88.1748 -3.91833 -167.329 235.913 127.997 119.638 78.5151 PRESSAVG: 21500 -57.4157 -12.9876 8.31494 -12.9876 -108.354 -56.2179 8.31494 -56.2179 119.677 GPRESSAVG: 21500 -59.0101 -14.8459 8.81345 -12.2984 -109.33 -53.3297 9.01992 -57.3147 122.187 ENERGY: 21500 430.2519 1144.2385 679.0680 71.5992 -34355.0551 2125.3548 0.0000 0.0000 6348.3065 -23556.2361 305.1061 -29904.5427 -23527.1404 305.8862 149.3220 170.1166 97558.2435 -15.3643 -15.3843 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 PRESSURE: 22000 189.633 90.4108 355.07 90.4108 20.0549 489.138 355.07 489.138 101.53 GPRESSURE: 22000 201.199 283.828 376.743 98.2075 -26.0107 233.836 194.523 516.845 209.768 PRESSAVG: 22000 -110.791 -17.0031 56.1529 -17.0031 -81.1933 21.3197 56.1529 21.3197 156.2 GPRESSAVG: 22000 -110.001 -17.5347 56.4047 -17.5282 -81.5403 19.5553 56.0566 23.062 155.376 ENERGY: 22000 423.2409 1133.5660 695.2499 80.4455 -34307.2500 2072.3135 0.0000 0.0000 6448.2492 -23454.1851 309.9094 -29902.4343 -23428.8405 307.8861 103.7392 128.3188 97761.7137 -11.9281 -12.0553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 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 LDB: ============= START OF LOAD BALANCING ============== 192.881 LDB: ============== END OF LOAD BALANCING =============== 192.881 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 192.881 LDB: ============= START OF LOAD BALANCING ============== 193.317 LDB: Largest compute 123 load 0.062337 is 15.9% of average load 0.391744 LDB: Average compute 0.017917 is 4.6% of average load 0.391744 LDB: TIME 193.318 LOAD: AVG 0.391744 MAX 0.424058 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 193.318 LOAD: AVG 0.391744 MAX 0.424058 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 193.318 LOAD: AVG 0.391744 MAX 0.416381 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 193.319 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 193.32 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 PRESSURE: 22500 388.578 -527.932 -162.593 -527.932 -188.945 -72.5486 -162.593 -72.5486 255.445 GPRESSURE: 22500 464.5 -594.897 -35.1168 -628.9 -183.72 -229.32 -310.266 -112.838 257.543 PRESSAVG: 22500 33.7061 -60.1372 55.8148 -60.1372 -8.62522 59.7716 55.8148 59.7716 -27.9432 GPRESSAVG: 22500 32.0845 -60.5377 55.7349 -60.3225 -7.28978 58.9877 55.8319 58.4806 -27.5258 ENERGY: 22500 395.8427 1174.7526 671.2152 74.2491 -34388.5783 2062.5726 0.0000 0.0000 6375.6650 -23634.2810 306.4210 -30009.9460 -23606.6793 307.0622 151.6927 179.4410 97349.7532 -0.9541 -0.9103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 PRESSURE: 23000 -242.401 -134.87 54.4267 -134.87 -437.559 -108.8 54.4267 -108.8 -370.771 GPRESSURE: 23000 -306.868 -208.754 197.668 6.19063 -174.133 -77.372 -82.2196 66.2338 -488.872 PRESSAVG: 23000 -61.6539 -25.8611 -70.4767 -25.8611 78.955 -7.27265 -70.4767 -7.27265 7.7081 GPRESSAVG: 23000 -62.7047 -23.8958 -69.5568 -28.7683 79.8439 -5.04308 -71.1805 -9.04679 7.78343 ENERGY: 23000 409.3815 1119.8550 689.7065 67.4869 -34337.6209 2082.6848 0.0000 0.0000 6410.5588 -23557.9474 308.0980 -29968.5062 -23526.4624 306.6000 -350.2440 -323.2909 97624.0534 8.3364 8.3075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 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 PRESSURE: 23500 175.536 -434.004 287.943 -434.004 386.953 77.3696 287.943 77.3696 -123.821 GPRESSURE: 23500 193.006 -300.536 601.005 -599.347 438.796 71.6096 168.649 58.7274 -103.684 PRESSAVG: 23500 -155.319 -9.10062 29.3566 -9.10062 100.078 161.972 29.3566 161.972 67.1104 GPRESSAVG: 23500 -153.551 -9.1127 28.5185 -5.95896 100.451 159.77 30.4052 164.268 65.3565 ENERGY: 23500 426.7015 1094.5478 650.6756 70.3010 -34327.3468 2120.6869 0.0000 0.0000 6397.4199 -23567.0141 307.4665 -29964.4340 -23540.7799 306.6003 146.2227 176.0396 97496.4570 3.9566 4.0854 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 PRESSURE: 24000 8.37368 -186.831 436.784 -186.831 -408.747 -432.42 436.784 -432.42 -50.1592 GPRESSURE: 24000 16.8604 -221.581 341.433 -111.29 -185.518 -577.818 388.434 -362.62 -172.155 PRESSAVG: 24000 49.0463 -33.714 36.8216 -33.714 82.3604 75.3148 36.8216 75.3148 -94.5846 GPRESSAVG: 24000 48.6086 -34.3353 39.4201 -31.6138 80.548 75.3933 36.6015 74.337 -92.5741 ENERGY: 24000 412.2970 1092.8243 673.1637 72.7642 -33975.2547 1887.5837 0.0000 0.0000 6376.7838 -23459.8380 306.4747 -29836.6217 -23433.2003 308.3054 -150.1775 -113.6043 97382.5224 12.2740 12.1942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 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 LDB: ============= START OF LOAD BALANCING ============== 210.186 LDB: ============== END OF LOAD BALANCING =============== 210.187 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.187 LDB: ============= START OF LOAD BALANCING ============== 210.618 LDB: Largest compute 123 load 0.062100 is 15.7% of average load 0.395552 LDB: Average compute 0.018121 is 4.6% of average load 0.395552 LDB: TIME 210.619 LOAD: AVG 0.395552 MAX 0.424683 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 210.619 LOAD: AVG 0.395552 MAX 0.424683 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 210.619 LOAD: AVG 0.395552 MAX 0.419164 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 210.62 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.621 PRESSURE: 24500 -543.148 185.11 59.434 185.11 202.383 -458.457 59.434 -458.457 -775.429 GPRESSURE: 24500 -497.787 -6.48553 -217.432 317.782 132.691 -486.323 127.579 -761.084 -702.948 PRESSAVG: 24500 -44.8235 -17.7103 -36.3995 -17.7103 51.2671 -99.4147 -36.3995 -99.4147 -14.8153 GPRESSAVG: 24500 -45.0211 -18.5628 -40.4382 -20.1141 50.5779 -98.228 -34.666 -101.699 -13.5814 ENERGY: 24500 440.0133 1089.5663 664.0907 57.9558 -33931.4840 1881.8466 0.0000 0.0000 6351.7097 -23446.3014 305.2696 -29798.0111 -23419.1686 308.7908 -372.0648 -356.0144 97776.9167 -2.7906 -2.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 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 PRESSURE: 25000 457.379 -295.774 -752.74 -295.774 -55.1525 -398.278 -752.74 -398.278 719.102 GPRESSURE: 25000 555.928 -410.278 -849.284 -119.857 -115.176 -502.676 -525.579 -451.718 787.055 PRESSAVG: 25000 56.7589 21.9486 -4.41845 21.9486 -91.614 -66.2029 -4.41845 -66.2029 -9.16111 GPRESSAVG: 25000 57.2565 21.0467 -5.73082 24.9582 -91.734 -69.8599 -4.01647 -61.7687 -9.25278 TIMING: 25000 CPU: 216.493, 0.00862109/step Wall: 216.897, 0.00863619/step, 0.179921 hours remaining, 198.957031 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 408.1680 1116.0354 660.5877 71.7129 -34216.0271 1960.1567 0.0000 0.0000 6492.8437 -23506.5227 312.0527 -29999.3664 -23474.2350 307.3768 373.7762 409.2691 96766.0127 -14.6721 -14.5768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 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 PRESSURE: 25500 -36.4483 -665.886 -294.85 -665.886 -155.3 -625.501 -294.85 -625.501 -291.731 GPRESSURE: 25500 2.76877 -817.131 -326.458 -473.049 -244.358 -380.966 -283.348 -787.758 -174.084 PRESSAVG: 25500 -17.0833 -49.2272 18.2412 -49.2272 10.9397 -59.404 18.2412 -59.404 -14.0847 GPRESSAVG: 25500 -17.3862 -48.0985 20.5647 -51.5664 10.3723 -54.9181 16.4257 -62.2152 -13.2657 ENERGY: 25500 388.2027 1132.4546 669.9319 71.1715 -34057.2490 1983.9572 0.0000 0.0000 6394.9679 -23416.5633 307.3487 -29811.5313 -23388.3484 309.5190 -161.1595 -138.5578 97894.8251 -6.7427 -6.7598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 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 PRESSURE: 26000 -216.79 -537.781 -71.8799 -537.781 -883.796 692.496 -71.8799 692.496 -1172.27 GPRESSURE: 26000 -89.812 -418.817 -32.6363 -621.575 -1069.57 387.547 -154.459 787.783 -1006.63 PRESSAVG: 26000 87.3605 -12.0587 -4.42462 -12.0587 -27.0681 100.072 -4.42462 100.072 -69.7987 GPRESSAVG: 26000 86.5053 -13.4128 -5.03296 -9.90954 -25.8094 97.1234 -3.05064 100.11 -69.1995 ENERGY: 26000 419.2226 1108.7664 670.5294 70.8476 -33923.9695 1883.5997 0.0000 0.0000 6459.7067 -23311.2971 310.4601 -29771.0038 -23284.4518 310.5236 -757.6176 -722.0018 97697.3859 -3.1688 -2.8345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 227.412 LDB: ============== END OF LOAD BALANCING =============== 227.412 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 227.413 LDB: ============= START OF LOAD BALANCING ============== 227.845 LDB: Largest compute 123 load 0.064314 is 16.3% of average load 0.394546 LDB: Average compute 0.018053 is 4.6% of average load 0.394546 LDB: TIME 227.846 LOAD: AVG 0.394546 MAX 0.414039 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 227.846 LOAD: AVG 0.394546 MAX 0.414039 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 227.846 LOAD: AVG 0.394546 MAX 0.414039 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 227.847 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 227.848 PRESSURE: 26500 333.396 171.166 279.839 171.166 -356.433 -0.405859 279.839 -0.405859 -78.635 GPRESSURE: 26500 204.639 100.679 279.865 -25.9065 -228.629 -52.195 124.542 -44.0722 -14.484 PRESSAVG: 26500 85.6843 -18.8764 -43.3391 -18.8764 -138.625 -4.35968 -43.3391 -4.35968 41.1101 GPRESSAVG: 26500 86.0728 -18.7113 -41.6297 -21.552 -139.227 -5.07331 -44.5369 -4.98834 40.2531 ENERGY: 26500 438.1529 1154.8029 673.1015 65.5199 -33997.1088 1881.4768 0.0000 0.0000 6525.4452 -23258.6095 313.6195 -29784.0547 -23228.7060 311.7658 -33.8906 -12.8244 98314.6999 -3.9436 -4.3002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 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 PRESSURE: 27000 464.508 -50.0489 -45.488 -50.0489 -151.764 87.1974 -45.488 87.1974 767.159 GPRESSURE: 27000 466.846 234.465 -165.78 -275.178 63.7408 184.661 -176.758 106.69 634.206 PRESSAVG: 27000 -67.2811 11.5003 56.462 11.5003 29.0055 -29.1588 56.462 -29.1588 75.7486 GPRESSAVG: 27000 -66.4378 12.6151 56.0968 10.7736 29.8115 -28.7265 56.9048 -27.4345 74.8415 ENERGY: 27000 439.8856 1079.5767 654.7172 72.7689 -33892.5789 1934.2662 0.0000 0.0000 6495.6676 -23215.6967 312.1884 -29711.3643 -23189.3915 312.8215 359.9676 388.2644 97518.9633 12.4910 12.7384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 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 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES PRESSURE: 27500 467.275 -261.975 856.867 -261.975 435.849 -438.599 856.867 -438.599 -896.237 GPRESSURE: 27500 492.316 -124.623 1023.38 -267.097 445.46 -446.754 717.491 -428.827 -849.095 PRESSAVG: 27500 -2.52163 48.7375 23.036 48.7375 -13.2513 -114.369 23.036 -114.369 5.24407 GPRESSAVG: 27500 -2.68007 46.4791 23.0959 50.0694 -13.466 -113.926 24.2305 -115.17 6.32125 ENERGY: 27500 416.4882 1128.5130 667.8085 70.0293 -34013.6632 1944.1112 0.0000 0.0000 6544.1484 -23242.5646 314.5184 -29786.7130 -23217.9657 311.5726 2.2955 29.5606 98515.2806 -3.5096 -3.2750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28000 -169.024 -201.752 -286.121 -201.752 -41.6709 -136.654 -286.121 -136.654 -424.103 GPRESSURE: 28000 -201.324 -327.673 -324.02 -12.5559 50.5166 -298.162 19.9862 -19.3474 -406.274 PRESSAVG: 28000 -6.12446 26.2683 12.7409 26.2683 25.8571 -1.78742 12.7409 -1.78742 -57.8975 GPRESSAVG: 28000 -6.32221 27.0505 13.3551 24.4839 25.2724 -2.21163 11.3657 -0.941903 -57.0063 ENERGY: 28000 438.8426 1121.9143 667.1767 66.5626 -34005.9849 1909.1574 0.0000 0.0000 6480.0467 -23322.2846 311.4376 -29802.3313 -23294.2679 311.9671 -211.5995 -185.6937 97217.3976 -12.7216 -12.6854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 244.78 LDB: ============== END OF LOAD BALANCING =============== 244.78 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 244.781 LDB: ============= START OF LOAD BALANCING ============== 245.222 LDB: Largest compute 123 load 0.056387 is 14.3% of average load 0.393329 LDB: Average compute 0.018003 is 4.6% of average load 0.393329 LDB: TIME 245.223 LOAD: AVG 0.393329 MAX 0.422454 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 245.223 LOAD: AVG 0.393329 MAX 0.422454 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 245.223 LOAD: AVG 0.393329 MAX 0.414873 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 245.224 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.225 PRESSURE: 28500 67.4108 -520.58 218.023 -520.58 657.696 314.814 218.023 314.814 153.282 GPRESSURE: 28500 126.823 -393.221 84.3802 -546.344 422.537 262.031 242.253 240.992 446.862 PRESSAVG: 28500 -37.1696 96.3146 44.3473 96.3146 -1.17241 -12.2264 44.3473 -12.2264 13.7751 GPRESSAVG: 28500 -35.7689 95.0343 41.8476 98.4515 -1.37367 -11.8135 44.1019 -13.8748 12.7319 ENERGY: 28500 409.2285 1119.3077 682.4365 74.1066 -34097.1541 1949.3152 0.0000 0.0000 6530.0371 -23332.7226 313.8402 -29862.7597 -23306.5341 312.3917 292.7961 332.0741 97457.4113 -8.1890 -8.1369 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 PRESSURE: 29000 151.561 189.215 147.061 189.215 393.117 489.188 147.061 489.188 -113.057 GPRESSURE: 29000 150.248 316.239 56.9046 432.43 431.232 258.065 121.279 670.53 -41.7064 PRESSAVG: 29000 42.5036 98.1394 -77.269 98.1394 -24.5948 -33.3019 -77.269 -33.3019 -41.8367 GPRESSAVG: 29000 41.9811 98.3739 -74.3857 97.2383 -23.4809 -32.2125 -77.9431 -31.8986 -42.3601 ENERGY: 29000 412.1862 1112.1830 680.0772 64.8824 -34134.5653 2067.1753 0.0000 0.0000 6472.7235 -23325.3379 311.0857 -29798.0614 -23299.5834 311.6650 143.8738 179.9245 97958.0162 -7.9760 -7.9533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 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 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES PRESSURE: 29500 3.8059 44.642 307.854 44.642 567.35 -603.126 307.854 -603.126 -419.483 GPRESSURE: 29500 26.1686 -330.708 147.229 163.431 593.473 -442.583 421.567 -784.75 -395.097 PRESSAVG: 29500 -21.295 16.8479 68.7109 16.8479 64.3474 -22.1648 68.7109 -22.1648 -44.4225 GPRESSAVG: 29500 -20.8796 17.8759 66.5633 14.7769 63.7271 -22.0707 69.3915 -24.3143 -44.0342 ENERGY: 29500 428.2516 1119.2949 670.9276 76.4688 -34139.8031 2052.1373 0.0000 0.0000 6430.3332 -23362.3896 309.0484 -29792.7228 -23334.5795 311.8552 50.5578 74.8485 97552.5323 -0.4567 -0.3956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES PRESSURE: 30000 318.787 -1.34404 -72.5404 -1.34404 -532.206 -137.21 -72.5404 -137.21 -489.358 GPRESSURE: 30000 456.444 -110.591 11.5083 174.049 -598.98 -3.43139 -11.1506 -378.038 -481.112 PRESSAVG: 30000 -73.977 37.3664 76.9398 37.3664 136.942 105.079 76.9398 105.079 -64.7868 GPRESSAVG: 30000 -74.5334 34.8044 76.2773 38.8838 136.871 104.716 78.2014 107.775 -64.5445 TIMING: 30000 CPU: 259.636, 0.00862849/step Wall: 260.131, 0.00864662/step, 0.168129 hours remaining, 198.957031 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 447.7376 1122.3860 668.8623 78.4954 -34043.7385 1891.9143 0.0000 0.0000 6443.2054 -23391.1376 309.6670 -29834.3430 -23363.5112 311.7078 -234.2590 -207.8828 97533.4363 -0.6074 -0.7356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 262.026 LDB: ============== END OF LOAD BALANCING =============== 262.027 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 262.027 LDB: ============= START OF LOAD BALANCING ============== 262.451 LDB: Largest compute 123 load 0.064061 is 16.3% of average load 0.392203 LDB: Average compute 0.017927 is 4.6% of average load 0.392203 LDB: TIME 262.451 LOAD: AVG 0.392203 MAX 0.415405 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 262.452 LOAD: AVG 0.392203 MAX 0.415405 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 262.452 LOAD: AVG 0.392203 MAX 0.415405 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 262.452 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 262.453 PRESSURE: 30500 809.145 -353.584 -252.413 -353.584 1273.26 540.357 -252.413 540.357 -336.082 GPRESSURE: 30500 767.946 -352.136 -100.059 -196.626 1368.75 620.492 -143.035 704.414 -333.708 PRESSAVG: 30500 103.6 40.6964 10.0788 40.6964 -26.1338 67.98 10.0788 67.98 -85.6751 GPRESSAVG: 30500 103.838 42.4991 11.5846 40.9472 -24.9189 67.6936 10.6478 67.7342 -86.2727 ENERGY: 30500 393.5880 1114.9438 679.3635 70.1299 -34079.8352 1980.9777 0.0000 0.0000 6417.0670 -23423.7653 308.4108 -29840.8323 -23395.9722 311.6222 582.1093 600.9973 97346.7860 -2.7364 -2.4511 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 PRESSURE: 31000 117.746 -70.7008 -48.7513 -70.7008 72.9388 -240.179 -48.7513 -240.179 -13.7148 GPRESSURE: 31000 187.044 94.5792 46.8557 -159.842 -85.4207 -436.13 43.5739 -296.207 139.302 PRESSAVG: 31000 55.0735 -78.4683 5.86499 -78.4683 24.7531 66.2061 5.86499 66.2061 -88.9 GPRESSAVG: 31000 54.9827 -79.7521 5.20498 -78.1294 24.658 66.5798 6.54737 66.7198 -87.7029 ENERGY: 31000 393.3947 1111.0559 669.5472 69.8540 -34102.0607 2060.0046 0.0000 0.0000 6417.4619 -23380.7424 308.4298 -29798.2043 -23352.8714 309.8705 58.9901 80.3085 97944.2548 -3.0245 -2.6874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 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 PRESSURE: 31500 198.888 -180.08 -501.508 -180.08 715.663 -246.272 -501.508 -246.272 765.414 GPRESSURE: 31500 235.532 -18.481 -423.499 -281.344 669.898 -391.438 -487.483 50.6575 907.512 PRESSAVG: 31500 -20.1418 4.76173 -23.5077 4.76173 13.1949 -36.7351 -23.5077 -36.7351 52.1717 GPRESSAVG: 31500 -19.8353 6.56302 -21.5821 3.48499 13.2646 -37.5174 -25.918 -37.888 50.9776 ENERGY: 31500 382.1749 1115.4566 674.2197 76.9806 -34153.4613 2130.1259 0.0000 0.0000 6434.8503 -23339.6534 309.2655 -29774.5037 -23312.9161 309.7590 559.9884 604.3137 98419.6248 15.0749 14.8023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES PRESSURE: 32000 -103.356 -8.76876 -103.354 -8.76876 -250.935 230.289 -103.354 230.289 624.334 GPRESSURE: 32000 67.4153 -236.576 19.1112 248.23 -119.206 157.65 -254.811 121.187 383.314 PRESSAVG: 32000 -18.3653 121.652 -31.4015 121.652 -68.6581 -61.2336 -31.4015 -61.2336 67.0189 GPRESSAVG: 32000 -18.5872 120.989 -30.388 123.276 -69.6332 -63.0394 -31.3757 -60.919 68.017 ENERGY: 32000 408.3857 1095.8367 665.2002 71.2366 -34085.6163 1923.9043 0.0000 0.0000 6453.7434 -23467.3095 310.1735 -29921.0529 -23439.0222 308.8755 90.0145 110.5077 97547.0822 -6.6682 -6.7345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 279.136 LDB: ============== END OF LOAD BALANCING =============== 279.136 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 279.137 LDB: ============= START OF LOAD BALANCING ============== 279.563 LDB: Largest compute 175 load 0.068065 is 17.3% of average load 0.393078 LDB: Average compute 0.017983 is 4.6% of average load 0.393078 LDB: TIME 279.563 LOAD: AVG 0.393078 MAX 0.411949 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 279.564 LOAD: AVG 0.393078 MAX 0.411949 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 279.564 LOAD: AVG 0.393078 MAX 0.411949 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 279.564 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 279.565 PRESSURE: 32500 57.9102 398.675 380.853 398.675 -357.447 -133.104 380.853 -133.104 350.431 GPRESSURE: 32500 121.621 411.16 437.862 241.238 -382.247 -173.101 512.919 -191.752 377.219 PRESSAVG: 32500 10.268 89.8474 -52.1565 89.8474 -26.5269 -145.5 -52.1565 -145.5 41.2066 GPRESSAVG: 32500 9.71648 90.0871 -52.9678 89.9534 -25.4429 -143.058 -52.8141 -146.663 40.4411 ENERGY: 32500 410.4260 1122.5648 675.0545 68.6798 -34104.0898 1927.9197 0.0000 0.0000 6455.0224 -23444.4226 310.2350 -29899.4450 -23418.3577 309.0293 16.9648 38.8643 97477.6632 8.3159 8.2382 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 PRESSURE: 33000 -125.224 303.957 -135.504 303.957 -193.419 82.8725 -135.504 82.8725 -579.077 GPRESSURE: 33000 -18.62 177.071 -135.646 177.747 -363.483 23.9759 -86.4581 -173.41 -453.203 PRESSAVG: 33000 78.5077 5.64176 -39.164 5.64176 -32.3011 87.1097 -39.164 87.1097 -89.4967 GPRESSAVG: 33000 79.8249 5.68827 -42.3113 3.50415 -34.3617 87.2633 -35.978 86.5072 -88.0609 ENERGY: 33000 430.1151 1148.5928 664.1706 65.4631 -34074.8803 1842.8500 0.0000 0.0000 6467.8959 -23455.7929 310.8537 -29923.6888 -23427.8667 309.2223 -299.2404 -278.4354 97657.4712 -14.4300 -14.1992 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 PRESSURE: 33500 507.593 -330.457 -112.685 -330.457 172.537 -287.387 -112.685 -287.387 -473.335 GPRESSURE: 33500 564.299 -356.81 -204.683 -294.37 66.9403 -323.991 -165.759 86.9795 -378.696 PRESSAVG: 33500 -23.5231 -18.0672 -17.2482 -18.0672 37.9233 -70.0796 -17.2482 -70.0796 -0.023708 GPRESSAVG: 33500 -24.3587 -17.7831 -14.5745 -17.7387 39.3805 -70.2341 -19.5944 -69.3299 -0.940547 ENERGY: 33500 384.9417 1153.8587 674.5139 67.7834 -34086.0287 1919.0013 0.0000 0.0000 6494.8679 -23391.0619 312.1500 -29885.9297 -23356.6230 310.6694 68.9317 84.1810 97466.8103 4.7922 4.6937 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 PRESSURE: 34000 113.03 -466.465 193.742 -466.465 -725.715 65.119 193.742 65.119 -204.48 GPRESSURE: 34000 31.6783 -157.77 286.526 -661.268 -783.15 -67.3864 -86.1516 90.5227 -12.2881 PRESSAVG: 34000 57.596 -45.741 15.7137 -45.741 -100.512 128.042 15.7137 128.042 40.97 GPRESSAVG: 34000 58.0663 -46.8977 16.1293 -44.9721 -100.027 126.927 16.8243 129.908 40.1894 ENERGY: 34000 405.2965 1096.5062 664.6736 78.8809 -34204.7460 1956.9274 0.0000 0.0000 6467.6756 -23534.7858 310.8431 -30002.4614 -23504.7245 310.0599 -272.3884 -254.5865 97616.3859 -0.6488 -0.5906 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 LDB: ============= START OF LOAD BALANCING ============== 296.385 LDB: ============== END OF LOAD BALANCING =============== 296.385 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 296.386 LDB: ============= START OF LOAD BALANCING ============== 296.814 LDB: Largest compute 123 load 0.061615 is 15.8% of average load 0.390888 LDB: Average compute 0.017868 is 4.6% of average load 0.390888 LDB: TIME 296.815 LOAD: AVG 0.390888 MAX 0.416265 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 296.815 LOAD: AVG 0.390888 MAX 0.416265 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 296.815 LOAD: AVG 0.390888 MAX 0.414869 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 296.816 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 296.817 PRESSURE: 34500 -496.485 207.021 240.621 207.021 -591.375 -47.5523 240.621 -47.5523 116.484 GPRESSURE: 34500 -326.325 307.571 358.988 140.863 -672.809 -59.2099 250.567 -49.353 126.837 PRESSAVG: 34500 65.9864 -9.54991 -29.9928 -9.54991 13.3749 34.6634 -29.9928 34.6634 -20.6844 GPRESSAVG: 34500 64.8336 -11.4162 -32.6467 -8.33493 12.706 34.0193 -28.357 33.2114 -18.2233 ENERGY: 34500 421.0499 1074.5734 677.2152 75.1323 -34238.3033 1928.9976 0.0000 0.0000 6499.9714 -23561.3635 312.3952 -30061.3349 -23531.9027 308.3263 -323.7918 -290.7658 97125.9712 19.5590 19.7721 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 PRESSURE: 35000 -58.3619 62.3801 95.4626 62.3801 -418.797 -9.26598 95.4626 -9.26598 -60.5949 GPRESSURE: 35000 -61.7163 103.238 -49.3588 -206.017 -530.581 -134.658 81.2617 -95.785 109.527 PRESSAVG: 35000 -67.3721 28.3592 -18.7433 28.3592 28.4995 44.4726 -18.7433 44.4726 13.5688 GPRESSAVG: 35000 -65.8912 27.8198 -18.9863 26.619 30.3383 46.4468 -20.9906 42.9017 10.7379 TIMING: 35000 CPU: 302.51, 0.0085749/step Wall: 303.071, 0.00858816/step, 0.155064 hours remaining, 198.957031 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 431.1540 1072.0703 675.0436 73.0647 -34159.6738 1947.8958 0.0000 0.0000 6443.5645 -23516.8808 309.6843 -29960.4453 -23486.8966 308.4908 -179.2514 -160.9234 97469.8846 -8.4346 -8.2717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 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 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES PRESSURE: 35500 332.797 365.402 -112.944 365.402 -655.841 -292.713 -112.944 -292.713 -146.754 GPRESSURE: 35500 184.271 280.985 -51.6927 382.348 -465.869 -257.54 -109.272 -367.972 -108.924 PRESSAVG: 35500 63.5148 -9.19901 -70.3063 -9.19901 -14.0391 9.81901 -70.3063 9.81901 -50.3604 GPRESSAVG: 35500 62.2971 -11.2873 -67.9553 -8.04967 -14.8236 11.8143 -71.944 9.36729 -48.9534 ENERGY: 35500 413.7138 1097.9105 664.7626 69.7991 -34012.7376 1933.4989 0.0000 0.0000 6478.8892 -23354.1635 311.3820 -29833.0527 -23327.0735 309.7191 -156.5991 -130.1744 97706.5666 -0.2949 -0.4933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 -964.321 -264.479 249.106 -264.479 -349.366 -226.893 249.106 -226.893 -934.32 GPRESSURE: 36000 -1094.68 -205.182 163.673 -99.3052 -185.355 -303.374 238.952 -484.754 -848.568 PRESSAVG: 36000 -49.2161 47.9223 95.1394 47.9223 13.5004 -162.247 95.1394 -162.247 85.386 GPRESSAVG: 36000 -49.875 51.1497 93.2505 46.2354 13.1139 -163.848 93.7579 -161.546 86.4993 ENERGY: 36000 426.8820 1099.0391 678.3353 68.8560 -33961.4523 1853.7832 0.0000 0.0000 6521.7756 -23312.7812 313.4432 -29834.5568 -23285.7406 312.9344 -749.3356 -709.5348 97983.9128 16.5568 16.5794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 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 LDB: ============= START OF LOAD BALANCING ============== 313.573 LDB: ============== END OF LOAD BALANCING =============== 313.573 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 313.574 LDB: ============= START OF LOAD BALANCING ============== 313.999 LDB: Largest compute 123 load 0.061445 is 15.7% of average load 0.391511 LDB: Average compute 0.017900 is 4.6% of average load 0.391511 LDB: TIME 314 LOAD: AVG 0.391511 MAX 0.409021 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 314 LOAD: AVG 0.391511 MAX 0.409021 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 314 LOAD: AVG 0.391511 MAX 0.409021 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 314.001 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 314.002 PRESSURE: 36500 -263.479 298.345 -36.7 298.345 -145.228 -708.911 -36.7 -708.911 66.4401 GPRESSURE: 36500 -298.205 349.941 -31.1114 77.5552 -36.9218 -475.6 33.0949 -655.911 87.6054 PRESSAVG: 36500 -80.1897 122.567 94.879 122.567 -9.25091 -29.7476 94.879 -29.7476 56.5784 GPRESSAVG: 36500 -79.1387 124.3 93.6973 122.929 -9.17802 -31.8437 97.4339 -28.477 55.0604 ENERGY: 36500 419.0972 1103.3413 702.1512 70.8009 -34027.6706 1918.2394 0.0000 0.0000 6459.1984 -23354.8421 310.4357 -29814.0406 -23324.8159 312.3564 -114.0890 -82.5072 97979.1748 -10.9541 -11.0855 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 PRESSURE: 37000 -13.0207 -460.967 624.209 -460.967 24.5132 -387.775 624.209 -387.775 -327.518 GPRESSURE: 37000 45.3017 -490.325 622.784 -292.778 130.452 -472.089 558.902 -95.9446 -409.596 PRESSAVG: 37000 62.5539 62.4574 33.5942 62.4574 72.605 -56.9275 33.5942 -56.9275 -77.9393 GPRESSAVG: 37000 62.7074 60.5611 35.0924 64.4107 72.0543 -55.1325 33.2887 -57.1886 -76.7866 ENERGY: 37000 397.1258 1099.7130 704.3909 74.3682 -34153.4399 1937.1783 0.0000 0.0000 6452.9469 -23487.7169 310.1352 -29940.6637 -23461.5624 309.2787 -105.3418 -77.9474 97309.4981 19.0732 19.3250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 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 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES PRESSURE: 37500 -191.876 37.1896 187.567 37.1896 204.667 -276.823 187.567 -276.823 -139.875 GPRESSURE: 37500 -171.216 54.0935 249.271 162.08 284.645 -245.596 60.3446 -309.469 -166.705 PRESSAVG: 37500 -40.1649 -71.8591 -36.1905 -71.8591 70.9953 -29.1565 -36.1905 -29.1565 -9.46317 GPRESSAVG: 37500 -40.2879 -69.5003 -35.2533 -72.1476 71.4456 -29.5466 -36.6365 -28.7601 -9.4215 ENERGY: 37500 408.0522 1053.1303 665.8556 65.3529 -34147.7011 1985.5229 0.0000 0.0000 6396.7474 -23573.0398 307.4342 -29969.7872 -23547.3990 308.3626 -42.3613 -17.7589 97654.6702 7.1224 7.2454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38000 226.077 219.788 -542.654 219.788 88.8823 390.101 -542.654 390.101 -703.714 GPRESSURE: 38000 412.589 199.111 -620.402 101.787 35.0145 329.814 -454.768 233.408 -753.643 PRESSAVG: 38000 67.4457 -18.3388 -49.1794 -18.3388 -9.90664 -15.1643 -49.1794 -15.1643 -76.6738 GPRESSAVG: 38000 68.9311 -17.9015 -49.2299 -20.5097 -8.89895 -16.1019 -48.7803 -15.9919 -78.1463 ENERGY: 38000 404.1402 1072.3911 677.2413 65.5839 -34168.3129 1895.2770 0.0000 0.0000 6362.4049 -23691.2745 305.7837 -30053.6793 -23660.7071 305.9079 -129.5849 -102.0133 97321.0860 -6.3783 -6.0380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 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 LDB: ============= START OF LOAD BALANCING ============== 330.742 LDB: ============== END OF LOAD BALANCING =============== 330.742 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 330.743 LDB: ============= START OF LOAD BALANCING ============== 331.17 LDB: Largest compute 175 load 0.061479 is 15.6% of average load 0.393281 LDB: Average compute 0.017986 is 4.6% of average load 0.393281 LDB: TIME 331.17 LOAD: AVG 0.393281 MAX 0.414817 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 331.17 LOAD: AVG 0.393281 MAX 0.414817 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 331.171 LOAD: AVG 0.393281 MAX 0.414817 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 331.171 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 331.172 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES PRESSURE: 38500 180.646 66.7457 -741.287 66.7457 -325.825 -70.818 -741.287 -70.818 201.183 GPRESSURE: 38500 317.272 113.657 -707.085 61.1045 -387.6 -145.278 -708.285 -90.098 168.407 PRESSAVG: 38500 58.2954 87.3236 -26.9913 87.3236 -148.756 -91.7694 -26.9913 -91.7694 118.124 GPRESSAVG: 38500 57.7096 88.4927 -27.3976 88.0038 -149.205 -93.1818 -27.6072 -91.357 119.605 ENERGY: 38500 394.0522 1122.2814 676.0887 60.7835 -34269.3656 2005.3179 0.0000 0.0000 6346.1082 -23664.7337 305.0004 -30010.8419 -23634.7074 305.5414 18.6679 32.6928 98122.5559 9.2210 9.3699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES 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 PRESSURE: 39000 49.1071 389.468 348.904 389.468 -457.003 -84.334 348.904 -84.334 263.362 GPRESSURE: 39000 240.152 205.069 188.533 693.646 -412.936 -133.356 299.866 7.13011 110.279 PRESSAVG: 39000 110.237 113.334 53.3128 113.334 -114.514 -44.414 53.3128 -44.414 -0.447616 GPRESSAVG: 39000 109.062 110.395 52.5185 113.916 -113.852 -43.4616 52.7872 -44.5268 -0.223093 ENERGY: 39000 411.2707 1110.8240 667.9669 68.8202 -34209.4531 1997.1170 0.0000 0.0000 6320.0662 -23633.3880 303.7488 -29953.4542 -23602.7032 305.3711 -48.1780 -20.8349 98690.6520 -1.5747 -1.6711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 PRESSURE: 39500 -321.904 183.542 381.64 183.542 -826.836 123.622 381.64 123.622 -499.447 GPRESSURE: 39500 -274.371 333.525 426.134 -71.8816 -802.519 121.218 324.784 34.7788 -471.761 PRESSAVG: 39500 38.5174 75.3358 73.2151 75.3358 34.313 -19.5587 73.2151 -19.5587 -76.3459 GPRESSAVG: 39500 40.3622 75.2817 73.9816 74.4594 33.4304 -19.8112 73.8346 -20.592 -76.9282 ENERGY: 39500 398.9677 1111.9941 680.0586 75.3399 -34134.5827 1897.9187 0.0000 0.0000 6539.5887 -23430.7150 314.2993 -29970.3037 -23404.0152 307.8679 -549.3958 -516.2170 98665.8000 -1.1719 -1.0452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 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 PRESSURE: 40000 246.393 -2.0799 106.05 -2.0799 -19.8376 29.5654 106.05 29.5654 312.625 GPRESSURE: 40000 149.447 -281.256 157.009 50.2118 -37.0083 32.486 176.587 -101.158 515.763 PRESSAVG: 40000 42.9809 -59.8174 -30.1746 -59.8174 -54.0789 -11.3506 -30.1746 -11.3506 23.9644 GPRESSAVG: 40000 43.2386 -60.4063 -30.7511 -59.1582 -53.7663 -12.2463 -31.2276 -8.91089 24.0862 TIMING: 40000 CPU: 345.271, 0.0085521/step Wall: 345.912, 0.00856823/step, 0.142804 hours remaining, 198.957031 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 400.3986 1092.6083 704.8727 75.0707 -34217.0606 1972.1681 0.0000 0.0000 6426.7870 -23545.1552 308.8779 -29971.9422 -23512.7758 308.9712 179.7265 209.4006 97240.3295 4.2888 4.5195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 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 LDB: ============= START OF LOAD BALANCING ============== 347.964 LDB: ============== END OF LOAD BALANCING =============== 347.964 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 347.965 LDB: ============= START OF LOAD BALANCING ============== 348.389 LDB: Largest compute 123 load 0.062164 is 15.8% of average load 0.392581 LDB: Average compute 0.017953 is 4.6% of average load 0.392581 LDB: TIME 348.39 LOAD: AVG 0.392581 MAX 0.413682 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 348.39 LOAD: AVG 0.392581 MAX 0.413682 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 348.39 LOAD: AVG 0.392581 MAX 0.413682 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 348.391 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.392 PRESSURE: 40500 384.556 -18.7519 273.295 -18.7519 55.7753 -289.463 273.295 -289.463 89.1247 GPRESSURE: 40500 468.924 -329.34 96.2023 65.0678 34.3089 -181.35 312.649 -323.011 115.616 PRESSAVG: 40500 120.963 -35.6087 -96.2828 -35.6087 -48.2182 80.1002 -96.2828 80.1002 -55.6116 GPRESSAVG: 40500 121.932 -33.6698 -94.5371 -35.9826 -47.7774 82.9132 -96.8763 77.3483 -56.2056 ENERGY: 40500 414.1525 1139.4918 680.2794 73.4672 -34154.0171 1984.1715 0.0000 0.0000 6420.2207 -23442.2340 308.5623 -29862.4547 -23414.1545 310.0714 176.4852 206.2831 97752.6091 5.7110 5.9829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 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 PRESSURE: 41000 147.646 -364.29 -379.907 -364.29 -551.459 -12.8086 -379.907 -12.8086 178.741 GPRESSURE: 41000 155.76 -347.295 -296.746 -338.464 -389.944 118.868 -344.931 219.719 95.9012 PRESSAVG: 41000 -129.681 9.8329 -131.63 9.8329 147.836 -73.1358 -131.63 -73.1358 -12.0445 GPRESSAVG: 41000 -131.247 8.4041 -134.64 10.6399 148.647 -73.1568 -130.509 -72.8344 -11.1895 ENERGY: 41000 397.5309 1121.2097 698.6166 86.9795 -34201.4583 1982.6230 0.0000 0.0000 6433.3708 -23481.1278 309.1944 -29914.4987 -23450.5495 309.4685 -75.0238 -46.0944 97403.8706 2.0368 2.0703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41500 -482.532 100.474 449.124 100.474 -823.017 140.23 449.124 140.23 -1469.41 GPRESSURE: 41500 -429.039 -4.29448 239.891 100.178 -916.559 1.52796 354.617 107.119 -1337.4 PRESSAVG: 41500 176.951 21.1467 -41.2475 21.1467 25.0679 31.048 -41.2475 31.048 -178.432 GPRESSAVG: 41500 177.843 21.5261 -39.1039 20.3899 25.9346 29.3245 -42.4691 33.1114 -178.367 ENERGY: 41500 432.7098 1148.2469 683.7861 70.0951 -33944.6399 1768.5395 0.0000 0.0000 6348.0374 -23493.2251 305.0931 -29841.2625 -23466.3632 308.9243 -924.9855 -894.3313 98155.0551 7.8624 8.4702 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 PRESSURE: 42000 306.659 99.8627 -396.591 99.8627 361.034 -449.559 -396.591 -449.559 213.135 GPRESSURE: 42000 237.955 204.476 -582.729 52.1129 375.475 -274.919 -210.371 -386.551 317.823 PRESSAVG: 42000 79.068 40.0028 20.8404 40.0028 13.2687 -4.39007 20.8404 -4.39007 -67.4273 GPRESSAVG: 42000 79.7029 39.6383 20.6775 41.2697 12.1138 -3.4158 22.085 -4.8893 -67.0666 ENERGY: 42000 416.9879 1100.5760 669.2184 71.8300 -34183.6562 1957.4005 0.0000 0.0000 6474.2444 -23493.3990 311.1588 -29967.6434 -23465.0266 309.2681 293.6094 310.4178 96826.5860 8.3031 8.2500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 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 LDB: ============= START OF LOAD BALANCING ============== 365.541 LDB: ============== END OF LOAD BALANCING =============== 365.541 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 365.542 LDB: ============= START OF LOAD BALANCING ============== 365.967 LDB: Largest compute 175 load 0.062847 is 16.0% of average load 0.392442 LDB: Average compute 0.017939 is 4.6% of average load 0.392442 LDB: TIME 365.967 LOAD: AVG 0.392442 MAX 0.417659 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 365.967 LOAD: AVG 0.392442 MAX 0.417659 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 365.968 LOAD: AVG 0.392442 MAX 0.415895 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 365.968 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 365.969 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES PRESSURE: 42500 -343.289 182.936 336.383 182.936 -498.746 -255.118 336.383 -255.118 -215.148 GPRESSURE: 42500 -274.227 78.161 57.282 -71.3718 -588.694 -213.592 244.959 54.8472 -85.2936 PRESSAVG: 42500 -6.25557 -123.605 27.2865 -123.605 62.3507 -48.359 27.2865 -48.359 -18.8548 GPRESSAVG: 42500 -6.58921 -121.737 28.635 -126.037 63.5275 -45.9977 28.3295 -49.0619 -18.9443 ENERGY: 42500 404.7885 1125.4300 676.1999 72.8343 -34010.9119 1946.1390 0.0000 0.0000 6338.9178 -23446.6024 304.6548 -29785.5202 -23419.1531 310.5272 -352.3941 -316.0715 97932.8928 12.4134 12.6647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43000 404.373 58.7287 47.1883 58.7287 -741.5 443.102 47.1883 443.102 -430.443 GPRESSURE: 43000 281.283 -15.3072 24.5768 74.2783 -689.223 350.446 276.482 420.535 -263.802 PRESSAVG: 43000 -35.1708 27.5656 6.58497 27.5656 83.7684 -24.3044 6.58497 -24.3044 -49.548 GPRESSAVG: 43000 -34.9706 27.0785 3.76191 30.0085 83.9873 -25.1401 5.59277 -24.7849 -49.8065 ENERGY: 43000 434.4033 1104.9040 657.8830 68.8684 -34244.4755 1999.3841 0.0000 0.0000 6414.4256 -23564.6072 308.2838 -29979.0328 -23531.8456 310.0850 -255.8566 -223.9140 98125.1268 -0.3168 -0.2633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 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 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES PRESSURE: 43500 -194.339 -414.731 504.099 -414.731 -684.103 -3.62814 504.099 -3.62814 732.186 GPRESSURE: 43500 -139.984 -507.284 223.882 -313.604 -511.055 -36.4425 372.464 -82.0931 595.928 PRESSAVG: 43500 111.062 53.7031 7.99939 53.7031 -110.356 -30.1861 7.99939 -30.1861 49.4816 GPRESSAVG: 43500 111.854 54.2884 6.81307 54.2277 -109.852 -31.348 9.66769 -29.3948 49.1646 ENERGY: 43500 397.7420 1103.2054 681.0217 76.6038 -34156.0971 1934.5352 0.0000 0.0000 6323.6676 -23639.3214 303.9219 -29962.9890 -23610.8390 306.5487 -48.7521 -18.3703 97317.9713 16.7293 17.0557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44000 44.82 -456.961 349.424 -456.961 -1065.06 -67.5454 349.424 -67.5454 -674.441 GPRESSURE: 44000 88.6074 -377.287 521.174 -498.205 -938.082 88.795 494.753 -282.184 -741.719 PRESSAVG: 44000 -13.2674 -85.7961 -53.924 -85.7961 -131.74 -38.6915 -53.924 -38.6915 90.5683 GPRESSAVG: 44000 -12.8369 -87.3855 -50.3584 -86.616 -130.566 -38.6324 -57.2928 -38.6307 89.7791 ENERGY: 44000 403.5462 1124.6425 687.4152 57.8209 -34030.9752 1841.1143 0.0000 0.0000 6349.4510 -23566.9851 305.1611 -29916.4361 -23538.2358 307.4546 -564.8922 -530.3979 97660.8730 -18.1464 -17.8745 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 LDB: ============= START OF LOAD BALANCING ============== 382.702 LDB: ============== END OF LOAD BALANCING =============== 382.702 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 382.703 LDB: ============= START OF LOAD BALANCING ============== 383.134 LDB: Largest compute 123 load 0.067170 is 17.1% of average load 0.393738 LDB: Average compute 0.018022 is 4.6% of average load 0.393738 LDB: TIME 383.134 LOAD: AVG 0.393738 MAX 0.412448 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 383.134 LOAD: AVG 0.393738 MAX 0.412448 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 383.135 LOAD: AVG 0.393738 MAX 0.412448 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 383.135 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 383.136 PRESSURE: 44500 -232.073 -195.125 266.129 -195.125 -294.829 -455.214 266.129 -455.214 388.716 GPRESSURE: 44500 -126.643 -251.974 310.286 16.1779 -468.152 -480.913 365.762 -597.675 538.526 PRESSAVG: 44500 17.0987 12.8198 24.1389 12.8198 -26.2894 32.6674 24.1389 32.6674 1.19603 GPRESSAVG: 44500 16.5852 14.4809 21.9835 12.6249 -26.496 31.939 26.5868 31.5437 1.25457 ENERGY: 44500 402.1290 1101.7749 694.9960 73.2405 -34094.6129 1973.7860 0.0000 0.0000 6355.9654 -23492.7210 305.4742 -29848.6864 -23461.8152 307.5397 -46.0617 -18.7565 98115.0462 -2.6649 -2.8854 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 PRESSURE: 45000 -11.3969 255.497 -112.997 255.497 210.543 260.587 -112.997 260.587 -352.41 GPRESSURE: 45000 15.8477 93.696 -239.875 302.011 319.771 352.306 -166.828 234.224 -403.443 PRESSAVG: 45000 62.5196 -78.953 49.8303 -78.953 -6.8982 -103.542 49.8303 -103.542 -73.5825 GPRESSAVG: 45000 61.4646 -80.081 48.6306 -78.4108 -6.19255 -100.745 47.4487 -105.785 -73.1803 TIMING: 45000 CPU: 388.461, 0.00863809/step Wall: 389.36, 0.00868958/step, 0.132758 hours remaining, 198.957031 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 415.9224 1104.2023 659.0904 72.1178 -34213.7362 2016.4224 0.0000 0.0000 6370.0084 -23575.9724 306.1491 -29945.9809 -23548.5923 308.2948 -51.0881 -22.6082 98060.6951 -5.9870 -5.9694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 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 PRESSURE: 45500 -581.428 302.288 -56.8673 302.288 1066.88 60.1703 -56.8673 60.1703 1059.98 GPRESSURE: 45500 -506.376 236.132 -124.385 173.607 977.657 -58.0129 -50.9022 50.1098 1137.37 PRESSAVG: 45500 88.9691 46.7091 -25.4108 46.7091 75.8091 -130.152 -25.4108 -130.152 -161.323 GPRESSAVG: 45500 90.1553 46.8121 -25.6765 48.0433 74.7496 -132.355 -22.4203 -126.423 -161.796 ENERGY: 45500 382.7880 1110.8611 667.2571 71.0948 -34053.5427 1942.1645 0.0000 0.0000 6427.5263 -23451.8508 308.9135 -29879.3771 -23423.1688 308.9104 515.1410 536.2174 96833.3075 1.1516 1.0363 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 PRESSURE: 46000 -276.965 -187.105 -489.282 -187.105 -282.551 160.026 -489.282 160.026 -239.381 GPRESSURE: 46000 -97.5056 -200.119 -416.918 -379.876 -381.88 163.108 -436.515 247.199 -237.201 PRESSAVG: 46000 -2.7702 0.577048 -104.736 0.577048 123.29 20.981 -104.736 20.981 -115.611 GPRESSAVG: 46000 -1.38024 0.518786 -104.672 -1.50043 121.127 22.2318 -107.108 20.5571 -115.378 ENERGY: 46000 438.2247 1082.7325 664.7491 73.1106 -34101.3337 1938.1262 0.0000 0.0000 6451.1285 -23453.2620 310.0478 -29904.3905 -23427.7602 309.1998 -266.2989 -238.8622 97931.2020 1.6362 1.4562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 399.845 LDB: ============== END OF LOAD BALANCING =============== 399.846 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 399.846 LDB: ============= START OF LOAD BALANCING ============== 400.275 LDB: Largest compute 123 load 0.059934 is 15.3% of average load 0.391793 LDB: Average compute 0.017919 is 4.6% of average load 0.391793 LDB: TIME 400.275 LOAD: AVG 0.391793 MAX 0.41106 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 400.275 LOAD: AVG 0.391793 MAX 0.41106 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 400.275 LOAD: AVG 0.391793 MAX 0.41106 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 400.276 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 400.277 PRESSURE: 46500 721.693 -97.4611 318.755 -97.4611 -552.062 -21.6168 318.755 -21.6168 -447.366 GPRESSURE: 46500 660.888 -95.1646 557.471 84.8014 -452.168 -170.562 415.297 -26.3466 -394.56 PRESSAVG: 46500 182.638 11.5039 4.07045 11.5039 -187.485 -73.9764 4.07045 -73.9764 29.838 GPRESSAVG: 46500 182.523 10.9443 3.73579 11.5003 -186.722 -75.1867 5.41351 -74.1079 29.4749 ENERGY: 46500 428.4222 1141.5620 648.2280 67.7031 -34158.8265 2035.2540 0.0000 0.0000 6352.2793 -23485.3779 305.2970 -29837.6572 -23459.4590 308.9227 -92.5785 -61.9466 97580.2025 8.3302 8.4254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 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 PRESSURE: 47000 -36.7244 354.314 15.3146 354.314 -337.513 376.934 15.3146 376.934 60.882 GPRESSURE: 47000 108.86 352.499 76.8798 410.127 -289.242 465.35 42.9295 377.166 -49.4688 PRESSAVG: 47000 234.395 38.5024 -54.8886 38.5024 -78.0942 -36.2681 -54.8886 -36.2681 -186.624 GPRESSAVG: 47000 234.089 38.2477 -54.8999 41.0284 -78.2879 -36.6517 -54.2755 -36.7217 -186.637 ENERGY: 47000 393.5233 1110.1548 652.8348 73.6545 -34013.5116 1831.9124 0.0000 0.0000 6445.8425 -23505.5891 309.7938 -29951.4317 -23475.9214 307.5145 -104.4516 -76.6170 97638.4579 -10.1076 -10.2787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 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 PRESSURE: 47500 -599.085 -167.718 443.548 -167.718 -361.238 -478.8 443.548 -478.8 120.137 GPRESSURE: 47500 -596.793 -74.2561 356.276 -59.7167 -337.558 -438.072 645.058 -438.81 160.568 PRESSAVG: 47500 90.3415 19.5679 0.74479 19.5679 -8.9089 -91.6629 0.74479 -91.6629 -84.4064 GPRESSAVG: 47500 90.0885 19.3329 0.916012 17.1205 -8.51479 -90.6339 0.540282 -92.9431 -85.1104 ENERGY: 47500 392.5691 1117.8753 675.0805 68.2470 -34215.5018 1969.9310 0.0000 0.0000 6401.1609 -23590.6379 307.6463 -29991.7988 -23561.2001 306.0584 -280.0621 -257.9277 97006.9587 -0.9913 -1.1789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48000 437.828 -719.954 11.6856 -719.954 -779.856 66.729 11.6856 66.729 -596.669 GPRESSURE: 48000 274.057 -586.831 -127.849 -773.116 -460.54 119.143 39.9882 132.891 -661.923 PRESSAVG: 48000 -30.6547 -23.9745 10.7902 -23.9745 78.028 -12.3839 10.7902 -12.3839 -51.5817 GPRESSAVG: 48000 -29.6968 -22.2912 11.9517 -24.8067 77.0691 -13.2973 9.27614 -10.9529 -51.7887 ENERGY: 48000 404.6836 1115.0719 682.8405 68.6828 -33933.3328 1774.5474 0.0000 0.0000 6452.5968 -23434.9097 310.1184 -29887.5065 -23409.6668 310.3710 -312.8987 -282.8017 97205.7170 -1.4028 -1.4721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 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 LDB: ============= START OF LOAD BALANCING ============== 417.14 LDB: ============== END OF LOAD BALANCING =============== 417.14 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 417.141 LDB: ============= START OF LOAD BALANCING ============== 417.579 LDB: Largest compute 123 load 0.060644 is 15.3% of average load 0.396733 LDB: Average compute 0.018161 is 4.6% of average load 0.396733 LDB: TIME 417.58 LOAD: AVG 0.396733 MAX 0.414522 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 417.58 LOAD: AVG 0.396733 MAX 0.414522 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 417.58 LOAD: AVG 0.396733 MAX 0.414522 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 417.581 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 417.581 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES PRESSURE: 48500 1078.46 -386.267 -359.304 -386.267 158.513 129.655 -359.304 129.655 101.113 GPRESSURE: 48500 1018.4 -576.753 -226.676 -412.114 301.978 46.9611 -372.535 9.26823 107.766 PRESSAVG: 48500 100.93 27.2387 -58.9045 27.2387 -34.2359 10.1946 -58.9045 10.1946 -43.0673 GPRESSAVG: 48500 100.384 25.7084 -56.854 30.1148 -33.5907 11.1524 -61.6158 9.76799 -43.9869 ENERGY: 48500 390.9022 1151.3356 665.3577 73.7255 -34297.1307 2012.5351 0.0000 0.0000 6554.7888 -23448.4859 315.0298 -30003.2747 -23420.3707 309.3050 446.0291 476.0465 97417.8367 7.8756 7.6023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49000 -285.779 321.035 128.545 321.035 -85.1672 -112.099 128.545 -112.099 169.216 GPRESSURE: 49000 -230.204 232.741 383.094 421.453 -8.35798 -129.533 -29.3128 -191.25 83.1116 PRESSAVG: 49000 16.9667 11.7219 -15.6891 11.7219 -25.7404 102 -15.6891 102 9.82774 GPRESSAVG: 49000 17.8301 11.1946 -18.728 9.87295 -26.2397 100.688 -13.6329 101.506 10.2209 ENERGY: 49000 406.0984 1115.1073 687.9334 71.4349 -34162.1058 1963.6029 0.0000 0.0000 6371.4029 -23546.5260 306.2161 -29917.9289 -23517.5867 308.1906 -67.2436 -51.8166 97579.3545 0.3513 0.6037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 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 PRESSURE: 49500 169.239 548.335 -351.259 548.335 -196.418 -185.627 -351.259 -185.627 -154.327 GPRESSURE: 49500 217.85 406.902 -312.051 561.13 -163.937 -5.48417 -441.728 -265.447 -118.012 PRESSAVG: 49500 130.987 -21.2065 19.9281 -21.2065 -47.9903 20.7161 19.9281 20.7161 -52.0328 GPRESSAVG: 49500 130.48 -19.6005 19.9927 -21.2635 -48.1343 20.3383 20.5615 20.9906 -51.1799 ENERGY: 49500 410.5289 1092.6001 665.7179 67.7847 -34152.4954 1937.0398 0.0000 0.0000 6453.7396 -23525.0844 310.1733 -29978.8240 -23499.0491 308.3361 -60.5018 -21.3664 97881.1186 10.3213 10.3887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 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 PRESSURE: 50000 75.2749 -56.7077 -386.802 -56.7077 588.325 91.7189 -386.802 91.7189 -502.683 GPRESSURE: 50000 32.1092 67.9537 -437.232 -232.532 749.73 215.598 -337.936 -62.8719 -513.475 PRESSAVG: 50000 13.6225 27.8953 -70.9758 27.8953 -155.193 3.696 -70.9758 3.696 126.212 GPRESSAVG: 50000 13.9232 28.0665 -70.7088 27.374 -154.228 3.75935 -71.0115 2.67475 125.195 TIMING: 50000 CPU: 431.504, 0.00860869/step Wall: 432.477, 0.00862342/step, 0.11977 hours remaining, 198.957031 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 406.9586 1119.7199 699.2977 72.7548 -34175.9062 1972.0246 0.0000 0.0000 6445.5425 -23459.6081 309.7793 -29905.1506 -23427.7591 308.5351 53.6390 89.4547 97555.2380 -5.1195 -5.0365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 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 LDB: ============= START OF LOAD BALANCING ============== 434.371 LDB: ============== END OF LOAD BALANCING =============== 434.371 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 434.372 LDB: ============= START OF LOAD BALANCING ============== 434.794 LDB: Largest compute 123 load 0.065067 is 16.6% of average load 0.391534 LDB: Average compute 0.017894 is 4.6% of average load 0.391534 LDB: TIME 434.795 LOAD: AVG 0.391534 MAX 0.41361 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 434.795 LOAD: AVG 0.391534 MAX 0.41361 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 434.795 LOAD: AVG 0.391534 MAX 0.41361 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 434.796 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 434.797 PRESSURE: 50500 511.547 -99.263 -263.215 -99.263 24.8718 127.496 -263.215 127.496 497.844 GPRESSURE: 50500 591.052 -98.8354 73.2617 -114.392 -27.3632 68.1539 -328.863 229.564 535.131 PRESSAVG: 50500 -76.9582 -53.9467 -53.2256 -53.9467 42.0526 -27.4084 -53.2256 -27.4084 31.3429 GPRESSAVG: 50500 -77.9531 -53.7393 -54.5126 -54.5534 41.161 -27.0805 -52.066 -28.6074 33.1284 ENERGY: 50500 425.8443 1055.8153 677.6113 73.3765 -34230.3024 2021.9985 0.0000 0.0000 6440.1949 -23535.4615 309.5223 -29975.6565 -23510.4891 307.8473 344.7542 366.2732 97705.4413 -1.1876 -1.2212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 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 PRESSURE: 51000 177.777 324.727 -8.28088 324.727 50.8694 406.843 -8.28088 406.843 101.074 GPRESSURE: 51000 271.949 248.411 -49.6466 481.892 32.6 305.019 -169.524 235.243 89.3755 PRESSAVG: 51000 -47.1182 -38.4994 102.854 -38.4994 29.6739 -48.1 102.854 -48.1 70.7141 GPRESSAVG: 51000 -47.3652 -38.7981 104.134 -38.3725 31.4147 -47.5094 102.218 -46.8018 68.6879 ENERGY: 51000 403.3573 1108.1154 664.0053 61.6950 -34152.0783 1945.7531 0.0000 0.0000 6408.6502 -23560.5020 308.0063 -29969.1522 -23535.6658 307.9195 109.9068 131.3081 97143.8244 17.7566 17.5791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 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 PRESSURE: 51500 -845.99 -180.262 -81.259 -180.262 -892.774 61.8249 -81.259 61.8249 -414.076 GPRESSURE: 51500 -753.853 24.6772 184.822 -93.9238 -958.075 228.322 1.7267 195.745 -354.59 PRESSAVG: 51500 102.939 -7.14712 25.4139 -7.14712 121.937 89.4316 25.4139 89.4316 -170.752 GPRESSAVG: 51500 102.72 -5.53726 24.7822 -6.96289 121.672 88.2923 25.91 90.7985 -169.897 ENERGY: 51500 437.3812 1105.0280 661.3559 58.8052 -34306.2075 1960.6172 0.0000 0.0000 6444.1393 -23638.8807 309.7119 -30083.0199 -23611.6287 308.2695 -717.6134 -688.8390 97983.3702 18.0413 18.1649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 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 PRESSURE: 52000 512.299 170.799 295.95 170.799 582.079 279.36 295.95 279.36 27.3665 GPRESSURE: 52000 558.725 145.15 201.208 143.835 574.681 360.611 281.015 171.842 86.4899 PRESSAVG: 52000 135.043 -48.7017 -1.76036 -48.7017 -71.5884 -13.2597 -1.76036 -13.2597 -34.584 GPRESSAVG: 52000 135.026 -49.3907 -1.71577 -49.7579 -71.5092 -13.7748 -2.52207 -14.8105 -35.4204 ENERGY: 52000 397.1569 1144.6396 662.6740 68.8140 -34280.0523 2042.8410 0.0000 0.0000 6409.3675 -23554.5593 308.0407 -29963.9269 -23530.1557 308.1665 373.9151 406.6317 97367.5109 9.6236 9.3655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 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 LDB: ============= START OF LOAD BALANCING ============== 451.548 LDB: ============== END OF LOAD BALANCING =============== 451.548 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 451.549 LDB: ============= START OF LOAD BALANCING ============== 451.977 LDB: Largest compute 123 load 0.064043 is 16.3% of average load 0.392729 LDB: Average compute 0.017952 is 4.6% of average load 0.392729 LDB: TIME 451.977 LOAD: AVG 0.392729 MAX 0.423134 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 451.977 LOAD: AVG 0.392729 MAX 0.423134 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 451.978 LOAD: AVG 0.392729 MAX 0.415107 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 451.978 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 451.979 PRESSURE: 52500 698.735 -165.237 -198.107 -165.237 542.401 -62.9864 -198.107 -62.9864 203.293 GPRESSURE: 52500 757.508 -344.161 -325.603 -98.2414 523.415 -28.2599 36.5469 -55.785 250.802 PRESSAVG: 52500 -11.1738 -9.25831 -31.0088 -9.25831 23.4058 70.9294 -31.0088 70.9294 -26.4739 GPRESSAVG: 52500 -11.5986 -10.3318 -30.4118 -7.63119 23.6371 71.4858 -30.6243 69.3168 -25.4831 ENERGY: 52500 402.9065 1131.9887 678.5805 77.6978 -34290.3045 1986.7135 0.0000 0.0000 6456.4962 -23555.9215 310.3058 -30012.4176 -23528.0341 308.7675 481.4763 510.5751 97207.2949 -4.7473 -4.4815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53000 -589.953 95.2256 49.3736 95.2256 20.4909 185.776 49.3736 185.776 556.794 GPRESSURE: 53000 -546.464 79.851 -127.96 -101.187 98.4192 -41.984 11.8837 221.872 518.632 PRESSAVG: 53000 -55.2296 24.9661 79.802 24.9661 65.4896 87.4246 79.802 87.4246 82.588 GPRESSAVG: 53000 -54.1201 23.2587 78.4876 24.3812 65.6198 86.6003 79.2273 88.7312 81.4189 ENERGY: 53000 416.9550 1094.2854 672.1777 75.7844 -33976.1926 1943.7699 0.0000 0.0000 6392.4913 -23380.7290 307.2296 -29773.2204 -23353.3641 309.7640 -4.2227 23.5291 98093.4458 30.9493 30.9729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 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 PRESSURE: 53500 67.8513 161.496 2.13439 161.496 218.139 52.9371 2.13439 52.9371 -108.216 GPRESSURE: 53500 96.0177 164.507 201.805 40.3939 321.23 -162.21 -43.37 -141.836 -145.52 PRESSAVG: 53500 74.215 -61.3879 -48.913 -61.3879 -136.567 -66.5116 -48.913 -66.5116 36.7485 GPRESSAVG: 53500 73.8717 -61.6585 -50.5912 -61.0769 -136.815 -65.258 -48.7448 -66.4528 37.8721 ENERGY: 53500 407.7362 1140.2043 665.8267 67.8054 -33997.8563 1881.6763 0.0000 0.0000 6424.6783 -23409.9291 308.7766 -29834.6074 -23381.0229 309.6162 59.2578 90.5760 97048.9391 -8.5344 -8.3570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 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 PRESSURE: 54000 -172.142 30.0679 64.8034 30.0679 325.502 10.6442 64.8034 10.6442 102.708 GPRESSURE: 54000 -47.3153 -106.939 81.5161 310.967 370.484 -87.8262 -74.8101 68.4307 36.1067 PRESSAVG: 54000 34.1451 101.619 10.6599 101.619 75.0852 5.57372 10.6599 5.57372 -79.6228 GPRESSAVG: 54000 34.233 103.873 13.4139 98.6787 75.5459 4.8855 8.47586 5.21974 -80.3504 ENERGY: 54000 434.2783 1112.8790 669.8468 79.8942 -34182.7525 2050.7941 0.0000 0.0000 6419.4842 -23415.5758 308.5269 -29835.0600 -23387.7638 310.4101 85.3562 119.7583 97589.1706 9.8691 9.8095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 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 LDB: ============= START OF LOAD BALANCING ============== 468.754 LDB: ============== END OF LOAD BALANCING =============== 468.755 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 468.755 LDB: ============= START OF LOAD BALANCING ============== 469.186 LDB: Largest compute 123 load 0.060374 is 15.4% of average load 0.391608 LDB: Average compute 0.017898 is 4.6% of average load 0.391608 LDB: TIME 469.187 LOAD: AVG 0.391608 MAX 0.411947 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 469.187 LOAD: AVG 0.391608 MAX 0.411947 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 469.187 LOAD: AVG 0.391608 MAX 0.411947 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 469.188 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 469.189 PRESSURE: 54500 36.7683 -184.649 47.0499 -184.649 770.328 4.65481 47.0499 4.65481 283.325 GPRESSURE: 54500 328.268 -78.0017 242.432 -471.559 622.952 -46.9304 36.0614 -193.523 223.062 PRESSAVG: 54500 -63.8841 44.4468 1.89283 44.4468 79.8554 183.237 1.89283 183.237 -27.7786 GPRESSAVG: 54500 -63.6511 45.6964 1.05903 45.5633 79.689 182.497 3.08262 181.648 -27.9285 ENERGY: 54500 445.1562 1087.2138 671.2682 64.1364 -34146.0527 1970.7604 0.0000 0.0000 6548.1823 -23359.3354 314.7123 -29907.5177 -23327.7925 311.2937 363.4735 391.4274 96993.3786 -3.9358 -3.9636 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 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 PRESSURE: 55000 -10.5494 457.873 -577.969 457.873 -364.941 565.042 -577.969 565.042 646.735 GPRESSURE: 55000 -137.502 478.722 -619.205 722.903 -123.425 664.282 -500.517 497.343 610.79 PRESSAVG: 55000 -24.67 49.0013 -53.9701 49.0013 69.7741 63.949 -53.9701 63.949 -33.0822 GPRESSAVG: 55000 -26.2947 46.4183 -54.958 51.6426 70.0199 64.3193 -52.6745 65.1165 -31.3454 TIMING: 55000 CPU: 474.423, 0.0085837/step Wall: 475.482, 0.00860085/step, 0.107511 hours remaining, 198.957031 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 430.3750 1099.8932 685.6367 79.9278 -34070.5631 2003.1377 0.0000 0.0000 6426.8499 -23344.7428 308.8809 -29771.5927 -23318.7769 311.3532 90.4149 116.6210 97847.8546 4.0073 4.1266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 PRESSURE: 55500 -116.503 -421.383 -637.625 -421.383 -333.235 45.8049 -637.625 45.8049 -311.795 GPRESSURE: 55500 -114.935 -745.467 -786.748 -252.107 -231.577 43.6538 -641.132 105.239 -338.389 PRESSAVG: 55500 -79.6172 -37.651 -95.1477 -37.651 -94.3638 -65.2596 -95.1477 -65.2596 173.251 GPRESSAVG: 55500 -77.7147 -37.8936 -93.1647 -37.9258 -95.0504 -62.7678 -97.2263 -66.8211 171.845 ENERGY: 55500 411.6419 1081.8719 632.4684 74.4545 -33939.6051 1850.5247 0.0000 0.0000 6521.9253 -23366.7185 313.4504 -29888.6438 -23330.6750 310.9052 -253.8442 -228.3004 97713.4351 -0.2432 -0.3068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 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 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES PRESSURE: 56000 -242.005 -394.214 -10.033 -394.214 158.69 -48.4439 -10.033 -48.4439 134.195 GPRESSURE: 56000 -197.199 -382.482 445.624 -170.956 216.456 161.062 -123.898 -78.2761 122.96 PRESSAVG: 56000 -169.082 -65.947 24.9771 -65.947 230.77 32.3253 24.9771 32.3253 -38.0687 GPRESSAVG: 56000 -169.32 -64.3737 24.2005 -67.3057 231.176 30.5502 25.7939 32.6717 -37.9411 ENERGY: 56000 430.3646 1095.1685 664.7586 60.1202 -34216.5001 2057.4958 0.0000 0.0000 6512.4752 -23396.1174 312.9962 -29908.5925 -23370.2538 311.3758 16.9597 47.4052 96949.6622 7.8732 7.9715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 485.992 LDB: ============== END OF LOAD BALANCING =============== 485.992 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 485.993 LDB: ============= START OF LOAD BALANCING ============== 486.418 LDB: Largest compute 123 load 0.068083 is 17.2% of average load 0.395543 LDB: Average compute 0.018098 is 4.6% of average load 0.395543 LDB: TIME 486.419 LOAD: AVG 0.395543 MAX 0.417848 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 486.419 LOAD: AVG 0.395543 MAX 0.417848 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 486.419 LOAD: AVG 0.395543 MAX 0.417848 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 486.419 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 486.42 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES PRESSURE: 56500 -1012.24 -137.456 -114.974 -137.456 -224.201 136.052 -114.974 136.052 -509.365 GPRESSURE: 56500 -905.142 116.587 -103.359 -169.931 -163.131 21.6587 -255.127 318.315 -612.888 PRESSAVG: 56500 -40.6334 7.57097 24.0091 7.57097 101.697 -29.8098 24.0091 -29.8098 -54.573 GPRESSAVG: 56500 -40.625 6.67324 23.1446 7.66121 101.638 -30.8787 24.4616 -27.6821 -54.5447 ENERGY: 56500 433.9699 1132.7523 659.6057 75.5484 -34112.5960 1933.4460 0.0000 0.0000 6460.9113 -23416.3624 310.5180 -29877.2737 -23386.9278 311.1355 -581.9351 -560.3868 97011.8086 2.1636 2.1562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57000 238.13 -78.8909 179.334 -78.8909 709.202 -536.28 179.334 -536.28 -179.497 GPRESSURE: 57000 336.012 98.1602 -114.152 20.962 616.158 -617.577 272.42 -520.752 -129.364 PRESSAVG: 57000 -52.5709 27.5381 -38.292 27.5381 40.3098 -6.64695 -38.292 -6.64695 -21.2253 GPRESSAVG: 57000 -53.3082 26.4721 -40.2019 27.1312 40.1438 -7.08228 -37.3358 -7.12777 -20.8031 ENERGY: 57000 404.4058 1163.8538 670.3447 63.4387 -34257.3114 2134.2471 0.0000 0.0000 6449.5453 -23371.4762 309.9717 -29821.0214 -23341.0574 310.4782 255.9451 274.2688 97566.4279 -11.1621 -11.3225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 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 PRESSURE: 57500 616.219 57.7781 -73.6716 57.7781 -64.5253 189.566 -73.6716 189.566 710.478 GPRESSURE: 57500 650.225 154.419 -95.7081 78.2186 -58.7891 391.17 -9.4992 45.8812 714.566 PRESSAVG: 57500 30.2111 -56.1414 -14.7973 -56.1414 -24.0094 -34.2913 -14.7973 -34.2913 16.802 GPRESSAVG: 57500 30.2821 -56.8025 -13.7368 -55.5585 -23.29 -32.7152 -15.5541 -34.9622 16.3095 ENERGY: 57500 419.1462 1141.8116 677.2939 70.3377 -34228.6329 2028.0361 0.0000 0.0000 6445.1931 -23446.8143 309.7625 -29892.0073 -23419.5771 310.9920 420.7239 435.3343 97380.5944 7.6679 7.7672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58000 -287.305 -567.233 230.783 -567.233 85.2017 -305.564 230.783 -305.564 1008.26 GPRESSURE: 58000 13.942 -573.584 110.465 -406.293 -39.5623 -384.98 166.051 -326.511 921.523 PRESSAVG: 58000 -24.9387 31.1419 -30.2682 31.1419 -120.258 -27.559 -30.2682 -27.559 107.77 GPRESSAVG: 58000 -24.3644 31.4556 -29.5046 32.9778 -120.997 -30.5157 -29.3356 -27.2893 108.456 ENERGY: 58000 418.3496 1129.9668 673.1154 64.2882 -34176.6041 2019.9672 0.0000 0.0000 6387.9995 -23482.9175 307.0138 -29870.9170 -23455.3797 310.2994 268.7182 298.6343 97731.3886 -12.4755 -12.3016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 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 LDB: ============= START OF LOAD BALANCING ============== 503.188 LDB: ============== END OF LOAD BALANCING =============== 503.188 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 503.189 LDB: ============= START OF LOAD BALANCING ============== 503.634 LDB: Largest compute 123 load 0.061929 is 15.6% of average load 0.396077 LDB: Average compute 0.018081 is 4.6% of average load 0.396077 LDB: TIME 503.635 LOAD: AVG 0.396077 MAX 0.427801 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 503.635 LOAD: AVG 0.396077 MAX 0.427801 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 503.635 LOAD: AVG 0.396077 MAX 0.420661 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 503.636 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 503.637 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 PRESSURE: 58500 -483.436 -532.88 -121.936 -532.88 -1206.41 -115.073 -121.936 -115.073 231.975 GPRESSURE: 58500 -557.841 -325.804 -268.984 -582.076 -1018.7 -197.013 -82.6965 -329.16 188.052 PRESSAVG: 58500 -40.1358 -44.044 32.2476 -44.044 -61.897 -49.0451 32.2476 -49.0451 118.491 GPRESSAVG: 58500 -40.1768 -42.5628 32.9598 -44.6568 -61.1304 -45.6259 30.6796 -50.8258 118.586 ENERGY: 58500 416.9574 1097.2813 665.0512 76.7900 -34112.5373 1925.7586 0.0000 0.0000 6455.4786 -23475.2202 310.2569 -29930.6988 -23447.0812 309.4637 -485.9581 -462.8290 97848.3827 5.4861 5.7596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 PRESSURE: 59000 771.979 -479.406 67.3706 -479.406 485.882 69.4275 67.3706 69.4275 427.031 GPRESSURE: 59000 803.633 -801.074 148.55 -251.666 617.837 10.0066 78.4645 215.539 355.148 PRESSAVG: 59000 96.787 -52.3803 127.356 -52.3803 -75.5163 -13.5268 127.356 -13.5268 -26.1519 GPRESSAVG: 59000 96.2013 -53.589 128.061 -51.9902 -73.9933 -14.4323 128.163 -11.822 -26.3695 ENERGY: 59000 398.5620 1077.5399 665.4832 74.0086 -34188.9175 1964.6609 0.0000 0.0000 6561.3580 -23447.3051 315.3455 -30008.6630 -23418.4422 309.4280 561.6305 592.2056 97712.2030 -1.6271 -1.3871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59500 595.381 356.316 47.2049 356.316 810.427 -546.343 47.2049 -546.343 1188.8 GPRESSURE: 59500 671.888 163.882 401.452 413.683 812.032 -505.919 61.4028 -499.962 1194.53 PRESSAVG: 59500 2.92246 -48.6015 -81.3486 -48.6015 23.4782 -38.9165 -81.3486 -38.9165 -13.4245 GPRESSAVG: 59500 3.3942 -47.7507 -82.1007 -49.6777 21.2809 -38.6936 -80.0206 -37.7642 -11.8396 ENERGY: 59500 387.8975 1110.6572 691.7851 82.7964 -34402.1734 2177.3356 0.0000 0.0000 6446.4694 -23505.2323 309.8239 -29951.7017 -23475.7139 310.7149 864.8675 892.8167 97207.9391 4.3254 4.2785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 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 PRESSURE: 60000 -796.929 -13.862 65.0214 -13.862 -926.406 65.8355 65.0214 65.8355 -1124.47 GPRESSURE: 60000 -1025.12 -42.4294 99.6426 29.7466 -832.923 352.786 279.484 -274.283 -902.507 PRESSAVG: 60000 -160.319 -105.292 66.09 -105.292 25.5822 -14.042 66.09 -14.042 127.424 GPRESSAVG: 60000 -160.924 -105.041 66.5211 -104.934 25.5843 -13.6689 63.3961 -15.9782 127.008 TIMING: 60000 CPU: 517.402, 0.00859589/step Wall: 518.544, 0.00861238/step, 0.0956931 hours remaining, 198.957031 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 396.8961 1098.8861 663.8504 74.0309 -34088.2448 1793.6446 0.0000 0.0000 6543.0451 -23517.8915 314.4654 -30060.9367 -23488.7481 309.3757 -949.2697 -920.1839 97508.7396 -2.4378 -2.7772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 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 LDB: ============= START OF LOAD BALANCING ============== 520.456 LDB: ============== END OF LOAD BALANCING =============== 520.457 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 520.457 LDB: ============= START OF LOAD BALANCING ============== 520.891 LDB: Largest compute 175 load 0.066852 is 17.0% of average load 0.394273 LDB: Average compute 0.018042 is 4.6% of average load 0.394273 LDB: TIME 520.892 LOAD: AVG 0.394273 MAX 0.42495 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 520.892 LOAD: AVG 0.394273 MAX 0.42495 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 520.892 LOAD: AVG 0.394273 MAX 0.418569 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 520.893 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 520.894 PRESSURE: 60500 295.661 -175.432 -8.90355 -175.432 659.433 -89.4446 -8.90355 -89.4446 235.977 GPRESSURE: 60500 342.096 54.5444 309.158 -321.953 762.89 -35.8119 -281.888 -14.7993 141.608 PRESSAVG: 60500 -111.236 85.4908 107.545 85.4908 92.7095 11.1848 107.545 11.1848 51.6893 GPRESSAVG: 60500 -111.318 82.3403 106.064 87.1835 93.3976 9.70769 108.056 11.4895 51.7412 ENERGY: 60500 400.7843 1138.1595 687.1870 79.1828 -34233.0753 1957.2487 0.0000 0.0000 6419.4539 -23551.0592 308.5255 -29970.5131 -23521.6569 307.4813 397.0236 415.5313 97847.5685 11.0542 11.2735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 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 PRESSURE: 61000 -784.187 658.184 -142.473 658.184 474.094 -6.51766 -142.473 -6.51766 -120.379 GPRESSURE: 61000 -649.843 499.929 -283.938 708.096 434.182 -92.2228 62.8642 57.4142 -146.206 PRESSAVG: 61000 -30.0932 -27.8661 -7.40821 -27.8661 -18.4038 -6.59574 -7.40821 -6.59574 -10.0965 GPRESSAVG: 61000 -31.6273 -27.145 -5.30163 -28.395 -17.6819 -6.97284 -8.63169 -3.97748 -9.70427 ENERGY: 61000 423.8601 1144.8935 692.8883 60.0178 -34134.7510 1868.5636 0.0000 0.0000 6372.8818 -23571.6460 306.2872 -29944.5278 -23543.8122 307.8551 -143.4905 -120.6222 97931.4004 -19.5312 -19.6712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 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 PRESSURE: 61500 157.422 -284.058 -342.368 -284.058 586.849 -209.581 -342.368 -209.581 -55.6868 GPRESSURE: 61500 47.2271 -220.619 -313.013 -54.2628 577.584 -282.673 -225.565 -229.418 104.96 PRESSAVG: 61500 75.5976 -41.5662 -16.3234 -41.5662 -104.145 -106.869 -16.3234 -106.869 49.1417 GPRESSAVG: 61500 75.9247 -41.352 -16.824 -42.0194 -104.767 -104.735 -16.046 -108.993 49.7362 ENERGY: 61500 390.9636 1136.0227 676.8013 89.9487 -34280.4413 2023.6558 0.0000 0.0000 6379.0458 -23584.0034 306.5834 -29963.0492 -23555.6329 307.6523 229.5280 243.2569 97555.4764 6.8647 6.9646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 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 PRESSURE: 62000 -340.051 -286.44 -119.754 -286.44 -237.188 282.798 -119.754 282.798 -307.399 GPRESSURE: 62000 -284.621 -297.192 76.21 -388.26 -206.727 460.143 -121.01 392.236 -262.309 PRESSAVG: 62000 -87.1392 12.3421 86.9496 12.3421 -23.8985 -44.0549 86.9496 -44.0549 108.277 GPRESSAVG: 62000 -86.3747 13.1129 86.7563 11.2066 -23.8576 -45.0474 86.8515 -41.7268 107.308 ENERGY: 62000 407.5127 1105.9632 663.3987 71.9829 -34063.4715 1875.6088 0.0000 0.0000 6449.4190 -23489.5863 309.9656 -29939.0053 -23463.0820 308.2393 -294.8791 -251.2192 97632.7405 -0.9201 -0.9746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 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 LDB: ============= START OF LOAD BALANCING ============== 537.745 LDB: ============== END OF LOAD BALANCING =============== 537.745 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 537.746 LDB: ============= START OF LOAD BALANCING ============== 538.174 LDB: Largest compute 123 load 0.068276 is 17.4% of average load 0.391296 LDB: Average compute 0.017879 is 4.6% of average load 0.391296 LDB: TIME 538.174 LOAD: AVG 0.391296 MAX 0.411166 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 538.175 LOAD: AVG 0.391296 MAX 0.411166 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 538.175 LOAD: AVG 0.391296 MAX 0.411166 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 538.175 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 538.176 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES PRESSURE: 62500 541.033 -203.195 -699.111 -203.195 336.342 -233.539 -699.111 -233.539 -45.1111 GPRESSURE: 62500 562.386 -115.517 -549.027 -214.004 403.588 -20.079 -655.239 -9.573 -46.9272 PRESSAVG: 62500 93.484 -49.6304 -50.1071 -49.6304 -138.701 -3.47094 -50.1071 -3.47094 33.5218 GPRESSAVG: 62500 93.0713 -51.2557 -48.507 -47.8268 -138.149 -4.67588 -50.8698 -5.76876 33.1791 ENERGY: 62500 412.8852 1101.5071 667.6520 77.6851 -34189.9659 1942.9956 0.0000 0.0000 6476.0152 -23511.2258 311.2439 -29987.2409 -23482.6648 308.5104 277.4214 306.3489 97595.9244 -3.8984 -3.9662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63000 267.12 -256.338 724.796 -256.338 78.191 -471.696 724.796 -471.696 1024.7 GPRESSURE: 63000 337.492 -273.635 1011.25 -85.6534 245.657 -484.121 704.537 -357.011 931.309 PRESSAVG: 63000 -13.6731 34.2079 50.3735 34.2079 -33.768 -71.2901 50.3735 -71.2901 86.8935 GPRESSAVG: 63000 -13.5631 32.1566 49.7387 35.3044 -33.7319 -69.872 51.3004 -72.3912 87.8364 ENERGY: 63000 414.9308 1114.4838 651.7930 82.0683 -34211.3498 2031.9573 0.0000 0.0000 6339.1082 -23577.0083 304.6640 -29916.1165 -23552.1967 307.9170 456.6692 504.8191 97819.8035 13.1508 13.5138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 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 PRESSURE: 63500 -372.29 301.887 -388.463 301.887 -1014.84 382.766 -388.463 382.766 211.505 GPRESSURE: 63500 -283.077 218.613 -733.581 521.449 -1031.13 273.279 -313.347 369.219 217.531 PRESSAVG: 63500 -83.9581 7.04314 -97.2264 7.04314 80.8385 -116.986 -97.2264 -116.986 30.8083 GPRESSAVG: 63500 -84.2985 9.68514 -97.752 4.77805 79.7348 -117.842 -95.7831 -116.11 31.8177 ENERGY: 63500 418.5432 1122.1653 676.1533 70.1809 -34053.0667 1878.4133 0.0000 0.0000 6360.6815 -23526.9293 305.7008 -29887.6108 -23505.8242 308.7363 -391.8738 -365.5592 97903.1889 9.2296 9.0847 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 PRESSURE: 64000 869.915 161.672 -336.459 161.672 510.226 -16.8553 -336.459 -16.8553 206.707 GPRESSURE: 64000 890.197 433.522 -296.366 133.906 499.999 -101.885 -326.236 -297.94 298.397 PRESSAVG: 64000 42.3452 -27.9289 -53.2688 -27.9289 -101.992 -52.6076 -53.2688 -52.6076 73.2537 GPRESSAVG: 64000 41.4595 -28.2321 -54.0838 -27.1932 -102.162 -52.833 -56.0007 -53.4331 74.3522 ENERGY: 64000 401.2417 1118.2191 674.3496 78.6419 -34227.7122 2017.7127 0.0000 0.0000 6419.0689 -23518.4783 308.5070 -29937.5472 -23491.2043 308.0432 528.9494 562.8643 97495.3666 4.5357 4.5499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 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 LDB: ============= START OF LOAD BALANCING ============== 554.941 LDB: ============== END OF LOAD BALANCING =============== 554.941 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 554.941 LDB: ============= START OF LOAD BALANCING ============== 555.369 LDB: Largest compute 175 load 0.063100 is 16.1% of average load 0.393128 LDB: Average compute 0.017985 is 4.6% of average load 0.393128 LDB: TIME 555.369 LOAD: AVG 0.393128 MAX 0.420993 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 555.369 LOAD: AVG 0.393128 MAX 0.420993 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 555.369 LOAD: AVG 0.393128 MAX 0.41117 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 555.37 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 555.371 PRESSURE: 64500 -315.907 439.066 21.1478 439.066 -380.576 119.369 21.1478 119.369 64.4962 GPRESSURE: 64500 -552.19 425.863 261.687 343.179 -122.161 -145.852 -180.269 309.386 141.043 PRESSAVG: 64500 -108.68 11.1209 -96.0655 11.1209 82.2801 33.5314 -96.0655 33.5314 7.9745 GPRESSAVG: 64500 -109.061 12.1936 -93.5751 9.6991 82.4553 32.6393 -95.6899 34.1646 7.29955 ENERGY: 64500 463.9076 1142.0167 677.7883 81.7986 -34310.8033 2030.5664 0.0000 0.0000 6385.7278 -23528.9979 306.9046 -29914.7257 -23501.4784 308.2613 -210.6622 -177.7691 98004.4489 -6.1417 -6.4353 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 PRESSURE: 65000 -179.282 240.43 -220.547 240.43 297.762 -381.114 -220.547 -381.114 -439.652 GPRESSURE: 65000 -82.6288 267.662 -93.9793 351.383 95.5514 -562.842 -387.639 -383.948 -272.568 PRESSAVG: 65000 -0.17953 18.1521 -27.301 18.1521 19.1637 -36.0877 -27.301 -36.0877 -19.7691 GPRESSAVG: 65000 -0.695889 17.82 -30.2968 19.8089 18.6577 -34.5427 -27.0506 -36.0393 -19.2291 TIMING: 65000 CPU: 560.471, 0.00861369/step Wall: 561.68, 0.00862737/step, 0.0838772 hours remaining, 198.957031 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 423.3232 1150.5060 655.6261 63.8905 -34207.9340 1955.5977 0.0000 0.0000 6262.0757 -23696.9149 300.9617 -29958.9906 -23666.0844 306.6314 -107.0576 -86.5485 98057.7768 -0.2616 -0.4224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 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 PRESSURE: 65500 788.242 59.9898 436.772 59.9898 -211.643 -128.984 436.772 -128.984 -74.4332 GPRESSURE: 65500 726.294 134.513 414.913 -89.3716 -79.8692 -190.75 386 -2.16199 -73.3898 PRESSAVG: 65500 -115.309 -69.2711 -18.3106 -69.2711 32.2169 -7.41677 -18.3106 -7.41677 50.2871 GPRESSAVG: 65500 -115.623 -69.1257 -15.6874 -69.9302 34.2751 -6.5757 -18.4175 -6.94258 49.178 ENERGY: 65500 377.3615 1118.4798 665.8433 68.9777 -34329.5885 2036.3356 0.0000 0.0000 6424.9599 -23637.6308 308.7901 -30062.5906 -23607.2274 306.4220 167.3886 191.0116 97213.4493 -10.9350 -10.7233 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 PRESSURE: 66000 244.239 -417.336 -64.4445 -417.336 122.768 47.7843 -64.4445 47.7843 -289.421 GPRESSURE: 66000 256.461 -524.209 -77.2628 -234.525 245.883 -204.929 -210.291 204.135 -342.838 PRESSAVG: 66000 56.2826 80.0917 -124.417 80.0917 55.3932 14.228 -124.417 14.228 -111.351 GPRESSAVG: 66000 55.9886 78.6638 -125.485 81.5234 55.0546 11.4454 -123.85 13.144 -109.661 ENERGY: 66000 430.7987 1068.9915 646.8795 76.6318 -34188.2682 1955.8367 0.0000 0.0000 6449.9029 -23559.2271 309.9889 -30009.1300 -23530.1634 307.6222 25.8624 53.1688 96943.2914 0.1083 0.4607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 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 LDB: ============= START OF LOAD BALANCING ============== 572.267 LDB: ============== END OF LOAD BALANCING =============== 572.268 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 572.268 LDB: ============= START OF LOAD BALANCING ============== 572.698 LDB: Largest compute 123 load 0.063679 is 16.1% of average load 0.394464 LDB: Average compute 0.018057 is 4.6% of average load 0.394464 LDB: TIME 572.699 LOAD: AVG 0.394464 MAX 0.418039 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 572.699 LOAD: AVG 0.394464 MAX 0.418039 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 572.699 LOAD: AVG 0.394464 MAX 0.418039 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 572.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 572.701 PRESSURE: 66500 -315.904 183.777 -146.935 183.777 656.25 -322.167 -146.935 -322.167 -515.154 GPRESSURE: 66500 -162.728 153.153 -194.357 86.0903 507.458 -239.303 -147.469 -440.51 -440.941 PRESSAVG: 66500 -9.24481 18.8094 -40.5102 18.8094 50.8583 26.278 -40.5102 26.278 -5.19948 GPRESSAVG: 66500 -8.05044 20.3099 -42.967 18.5735 49.3888 25.9272 -39.5623 27.839 -5.02596 ENERGY: 66500 387.4862 1101.7193 677.1741 66.8671 -34124.1974 1887.9300 0.0000 0.0000 6473.1653 -23529.8554 311.1069 -30003.0207 -23500.5535 309.3916 -58.2695 -32.0701 97563.6122 12.1380 12.1041 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 PRESSURE: 67000 109.955 -49.8682 -216.553 -49.8682 157.875 -531.101 -216.553 -531.101 -351.667 GPRESSURE: 67000 143.288 40.9958 -154.03 39.1362 96.7295 -464.582 102.146 -569.776 -222.75 PRESSAVG: 67000 -52.8144 -6.85156 51.3885 -6.85156 -36.1441 -34.3609 51.3885 -34.3609 71.926 GPRESSAVG: 67000 -54.2557 -7.30367 51.9599 -7.40738 -34.9923 -35.4549 52.875 -34.8862 72.8933 ENERGY: 67000 415.7028 1153.6377 672.4453 59.1302 -34217.2330 2030.6911 0.0000 0.0000 6385.2282 -23500.3977 306.8806 -29885.6259 -23474.2750 309.6395 -27.9458 5.7557 98185.8060 -5.6775 -5.4516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES PRESSURE: 67500 -855.478 456.38 396.772 456.38 -441.183 232.627 396.772 232.627 159.424 GPRESSURE: 67500 -705.073 235.747 273.282 556.035 -560.007 -8.56662 323.089 348.331 201.459 PRESSAVG: 67500 69.6098 106.573 71.4062 106.573 -135.186 -74.4982 71.4062 -74.4982 88.4916 GPRESSAVG: 67500 71.3369 105.745 71.0505 106.124 -133.661 -70.5894 69.338 -75.4676 85.7513 ENERGY: 67500 406.8528 1083.3416 654.5563 67.8895 -34053.6154 1906.5067 0.0000 0.0000 6466.3921 -23468.0764 310.7814 -29934.4685 -23439.2790 309.6342 -379.0789 -354.5407 97860.7604 7.6385 7.8090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68000 353.974 -49.9449 521.997 -49.9449 581.484 251.994 521.997 251.994 -26.2108 GPRESSURE: 68000 169.994 -125.956 573.017 83.3682 663.833 -110.68 280.031 317.104 135.954 PRESSAVG: 68000 -106.495 -6.9943 105.326 -6.9943 -11.294 61.5592 105.326 61.5592 140.17 GPRESSAVG: 68000 -107.346 -5.47016 105.92 -6.24504 -12.5571 57.9824 105.347 63.8317 142.32 ENERGY: 68000 405.6267 1135.6786 668.5279 67.7469 -34221.9099 2040.0459 0.0000 0.0000 6480.9146 -23423.3694 311.4794 -29904.2840 -23394.4001 310.2261 303.0825 323.2602 98249.5258 7.4604 7.4723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 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 LDB: ============= START OF LOAD BALANCING ============== 589.622 LDB: ============== END OF LOAD BALANCING =============== 589.622 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 589.622 LDB: ============= START OF LOAD BALANCING ============== 590.053 LDB: Largest compute 123 load 0.063207 is 16.0% of average load 0.394128 LDB: Average compute 0.018029 is 4.6% of average load 0.394128 LDB: TIME 590.054 LOAD: AVG 0.394128 MAX 0.414176 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 590.054 LOAD: AVG 0.394128 MAX 0.414176 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 590.054 LOAD: AVG 0.394128 MAX 0.414176 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 590.055 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 590.056 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 PRESSURE: 68500 -416.917 55.4805 -106.456 55.4805 -174.744 128.817 -106.456 128.817 -166.341 GPRESSURE: 68500 -447.537 56.2768 54.5576 182.136 -87.1905 289.175 -208.838 -96.1611 -145.285 PRESSAVG: 68500 -210.064 67.6438 -79.3142 67.6438 -4.80701 -110.143 -79.3142 -110.143 210.276 GPRESSAVG: 68500 -210.303 67.273 -80.378 68.1034 -3.19488 -109.483 -79.5648 -111.678 210.247 ENERGY: 68500 397.5447 1094.7243 675.5782 73.2518 -34024.1794 1926.2632 0.0000 0.0000 6386.7171 -23470.1000 306.9521 -29856.8171 -23442.2146 309.7046 -252.6673 -226.6709 97319.1925 -1.5316 -1.0838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 PRESSURE: 69000 -480.374 133.611 22.748 133.611 -1214.89 -343.356 22.748 -343.356 -573.234 GPRESSURE: 69000 -506.763 309.569 61.1027 278.782 -1299.51 -516.231 -125.519 -263.729 -359.011 PRESSAVG: 69000 -93.1336 42.6345 73.0823 42.6345 67.6532 -19.7976 73.0823 -19.7976 36.0812 GPRESSAVG: 69000 -92.2969 41.7717 74.8263 40.6078 66.3045 -18.6788 73.5897 -19.1024 36.4499 ENERGY: 69000 427.6362 1113.6498 684.7946 70.5669 -34038.7758 1787.9983 0.0000 0.0000 6437.8845 -23516.2456 309.4113 -29954.1301 -23488.9201 308.7760 -756.1673 -721.7626 97438.0540 3.5336 3.4858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 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 PRESSURE: 69500 -174.378 54.9409 -273.086 54.9409 -541.983 68.2481 -273.086 68.2481 -284.803 GPRESSURE: 69500 -118.46 57.0174 -208.178 -51.9838 -327.165 -148.55 -435.58 179.892 -501.789 PRESSAVG: 69500 -70.1023 39.6965 -71.6075 39.6965 42.3192 -134.047 -71.6075 -134.047 100.119 GPRESSAVG: 69500 -70.9981 38.5738 -72.9531 39.7874 43.6202 -132.939 -70.8611 -135.135 99.4908 ENERGY: 69500 412.6656 1146.4820 665.2286 72.6858 -34102.9951 1889.7607 0.0000 0.0000 6509.8296 -23406.3429 312.8690 -29916.1725 -23376.0319 310.8632 -333.7213 -315.8048 97500.6935 24.1119 24.0376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70000 -257.278 1018.95 310.327 1018.95 -49.5285 283.557 310.327 283.557 -465.108 GPRESSURE: 70000 -349.687 1045.09 254.012 813.2 57.8305 131.069 -109.902 155.16 -388.628 PRESSAVG: 70000 106.853 19.8836 -32.3775 19.8836 -51.908 -9.82425 -32.3775 -9.82425 -116.493 GPRESSAVG: 70000 107.432 21.3044 -31.5114 20.7391 -51.7236 -10.4256 -33.4845 -9.26641 -116.569 TIMING: 70000 CPU: 603.74, 0.00865388/step Wall: 605.041, 0.00867207/step, 0.0722672 hours remaining, 198.957031 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 415.3508 1120.8690 680.8795 64.0791 -34128.9505 1958.7932 0.0000 0.0000 6484.6685 -23404.3104 311.6598 -29888.9789 -23374.4642 309.7505 -257.3048 -226.8280 97368.4876 -20.5162 -20.2869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 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 LDB: ============= START OF LOAD BALANCING ============== 606.959 LDB: ============== END OF LOAD BALANCING =============== 606.959 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 606.96 LDB: ============= START OF LOAD BALANCING ============== 607.393 LDB: Largest compute 123 load 0.063256 is 16.0% of average load 0.394946 LDB: Average compute 0.018072 is 4.6% of average load 0.394946 LDB: TIME 607.393 LOAD: AVG 0.394946 MAX 0.420465 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 607.393 LOAD: AVG 0.394946 MAX 0.420465 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 607.394 LOAD: AVG 0.394946 MAX 0.418419 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 607.394 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 607.395 PRESSURE: 70500 501.938 119.411 237.968 119.411 -118.364 60.3939 237.968 60.3939 -610.193 GPRESSURE: 70500 430.68 -0.101942 151.971 114.025 -4.59483 -85.0405 288.589 79.1915 -580.596 PRESSAVG: 70500 -38.7658 -5.24148 89.299 -5.24148 82.5017 -28.4341 89.299 -28.4341 -36.144 GPRESSAVG: 70500 -39.7755 -6.1394 88.5505 -5.88358 81.7714 -27.6631 89.5488 -28.7034 -34.5255 ENERGY: 70500 413.0102 1095.2032 653.1183 64.5404 -34101.4576 1930.6162 0.0000 0.0000 6476.7365 -23468.2328 311.2786 -29944.9693 -23441.9947 309.2370 -75.5397 -51.5037 97396.1512 2.5306 2.4901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 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 PRESSURE: 71000 722.425 -67.2572 -287.419 -67.2572 117.666 -289.789 -287.419 -289.789 -7.34327 GPRESSURE: 71000 753.4 289.32 -282.585 -16.5486 193.505 -156.935 -375.662 -115.079 -21.6135 PRESSAVG: 71000 66.06 30.4535 -20.9785 30.4535 -19.523 47.1322 -20.9785 47.1322 -13.4744 GPRESSAVG: 71000 66.1006 30.3396 -20.5052 31.9141 -19.9127 46.3894 -22.377 45.3168 -13.4056 ENERGY: 71000 424.3843 1090.9198 666.4742 74.7740 -34193.5449 2101.7332 0.0000 0.0000 6285.8760 -23549.3834 302.1056 -29835.2594 -23523.4136 308.5727 277.5826 308.4306 98107.1693 11.0209 10.9275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 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 PRESSURE: 71500 -493.562 -254.253 47.1315 -254.253 305.622 95.34 47.1315 95.34 626.412 GPRESSURE: 71500 -577.572 -131.694 30.3168 -137.808 491.449 187.228 77.233 75.8461 605.778 PRESSAVG: 71500 -19.1731 17.0949 18.2845 17.0949 50.592 21.9489 18.2845 21.9489 10.6098 GPRESSAVG: 71500 -19.666 16.0468 21.3734 16.411 50.8268 24.188 19.5626 20.7705 10.288 ENERGY: 71500 385.6144 1067.6271 661.7012 74.4808 -34068.8761 1958.5104 0.0000 0.0000 6457.3727 -23463.5694 310.3479 -29920.9421 -23434.9419 307.6233 146.1574 173.2181 97971.1037 14.0096 13.8162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 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 PRESSURE: 72000 -263.411 -404.398 -247.04 -404.398 128.805 -8.46605 -247.04 -8.46605 404.034 GPRESSURE: 72000 -424.425 -324.517 -13.5094 -128.05 161.018 131.054 -385.838 -171.938 637.033 PRESSAVG: 72000 12.6883 -9.71576 38.0657 -9.71576 19.4318 34.2256 38.0657 34.2256 -38.9317 GPRESSAVG: 72000 13.6709 -8.19125 34.9289 -8.42496 18.972 31.2116 41.455 33.9283 -40.3529 ENERGY: 72000 403.3606 1096.1704 666.2733 74.0614 -34173.9578 1994.5328 0.0000 0.0000 6518.1260 -23421.4333 313.2678 -29939.5593 -23391.2073 309.3237 89.8092 124.5423 97615.7983 -2.2706 -2.5700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 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 LDB: ============= START OF LOAD BALANCING ============== 624.303 LDB: ============== END OF LOAD BALANCING =============== 624.304 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 624.304 LDB: ============= START OF LOAD BALANCING ============== 624.739 LDB: Largest compute 175 load 0.063175 is 16.0% of average load 0.393704 LDB: Average compute 0.018008 is 4.6% of average load 0.393704 LDB: TIME 624.739 LOAD: AVG 0.393704 MAX 0.413818 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 624.739 LOAD: AVG 0.393704 MAX 0.413818 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 624.739 LOAD: AVG 0.393704 MAX 0.413818 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 624.74 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 624.741 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES PRESSURE: 72500 194.894 457.535 209.354 457.535 -533.638 502.798 209.354 502.798 -135.123 GPRESSURE: 72500 35.8454 343.87 311.607 509.723 -375.957 336.056 221.123 383.621 -73.8678 PRESSAVG: 72500 -18.3533 -45.358 -46.0346 -45.358 -3.61052 106.407 -46.0346 106.407 68.25 GPRESSAVG: 72500 -20.0562 -46.317 -47.3392 -46.0675 -3.06933 106.112 -48.2336 106.318 69.0166 ENERGY: 72500 437.5217 1123.0998 688.7314 71.6032 -34286.0515 1968.8495 0.0000 0.0000 6467.5159 -23528.7300 310.8354 -29996.2459 -23499.6086 310.4324 -157.9560 -137.9931 97543.0710 15.4287 15.2970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73000 403.041 -249.424 -390.795 -249.424 950.633 55.423 -390.795 55.423 1617.12 GPRESSURE: 73000 516.384 -195.697 -344.051 -342.189 1065.41 103.633 -469.499 -92.8272 1472.76 PRESSAVG: 73000 -14.1882 -66.5907 6.52658 -66.5907 24.3335 112.178 6.52658 112.178 8.50629 GPRESSAVG: 73000 -12.1077 -65.3326 8.15626 -66.9591 23.4133 112.258 6.81699 112.24 6.96859 ENERGY: 73000 407.3679 1145.6222 673.8834 75.3046 -34404.5922 2147.4462 0.0000 0.0000 6345.8036 -23609.1643 304.9858 -29954.9679 -23586.4590 309.1586 990.2637 1018.1865 96625.8982 6.2172 6.0914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 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 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 PRESSURE: 73500 -518.993 146.26 309.085 146.26 600.829 334.345 309.085 334.345 -594.629 GPRESSURE: 73500 -457.654 1.1172 308.364 139.798 659.064 235.684 56.9021 263.508 -597.924 PRESSAVG: 73500 -8.36145 64.7241 -108.056 64.7241 5.9435 -23.0385 -108.056 -23.0385 -54.8 GPRESSAVG: 73500 -10.4085 65.3241 -107.873 64.5054 4.62934 -22.085 -107.309 -21.6479 -51.9982 ENERGY: 73500 427.5810 1092.3261 676.2463 72.4344 -34389.7600 2016.2998 0.0000 0.0000 6407.8978 -23696.9746 307.9701 -30104.8724 -23669.5672 306.7495 -170.9312 -132.1714 97013.3418 -19.0726 -19.2591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 PRESSURE: 74000 89.5196 -16.5978 -194.517 -16.5978 -335.228 -57.0014 -194.517 -57.0014 -554.1 GPRESSURE: 74000 75.4343 64.4651 -326.411 -41.8796 -287.044 -57.7906 -61.683 -187.666 -515.445 PRESSAVG: 74000 70.9823 -16.2659 -130.714 -16.2659 50.8309 111.557 -130.714 111.557 -91.5331 GPRESSAVG: 74000 70.5655 -17.513 -130.767 -15.6994 52.2736 112.146 -130.89 111.523 -93.0296 ENERGY: 74000 408.9171 1104.3267 670.2032 66.7120 -34181.5964 1884.5359 0.0000 0.0000 6436.1544 -23610.7469 309.3281 -30046.9014 -23584.3259 306.9932 -266.6029 -242.3513 97459.2492 10.0934 9.9365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 641.638 LDB: ============== END OF LOAD BALANCING =============== 641.638 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 641.639 LDB: ============= START OF LOAD BALANCING ============== 642.069 LDB: Largest compute 123 load 0.063314 is 16.1% of average load 0.393478 LDB: Average compute 0.017998 is 4.6% of average load 0.393478 LDB: TIME 642.07 LOAD: AVG 0.393478 MAX 0.414062 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 642.07 LOAD: AVG 0.393478 MAX 0.414062 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 642.07 LOAD: AVG 0.393478 MAX 0.414062 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 642.071 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 642.072 PRESSURE: 74500 -153.394 375.218 -328.296 375.218 -379.398 682.497 -328.296 682.497 147.525 GPRESSURE: 74500 -113.032 798.651 -205.462 429.302 -469.441 316.645 -465.251 687.922 250.445 PRESSAVG: 74500 7.62283 18.3567 -132.951 18.3567 86.6978 -75.9088 -132.951 -75.9088 -32.6623 GPRESSAVG: 74500 8.92255 22.1072 -132.603 17.4843 85.9281 -76.6641 -134.456 -76.3632 -33.7797 ENERGY: 74500 402.9413 1104.1969 653.8501 74.5710 -34124.0095 1930.1415 0.0000 0.0000 6325.0945 -23633.2142 303.9905 -29958.3087 -23604.4613 306.5446 -128.4227 -110.6757 97266.3861 20.5528 20.3570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75000 355.471 213.984 565.391 213.984 232.432 -477.393 565.391 -477.393 376.69 GPRESSURE: 75000 342.766 571.369 632.138 59.6515 195.694 -206.131 409.242 -566.682 503.932 PRESSAVG: 75000 73.8333 107.126 48.6181 107.126 -40.5414 24.526 48.6181 24.526 -29.4048 GPRESSAVG: 75000 73.1475 107.101 49.2002 106.435 -40.5574 24.5049 49.5822 25.3782 -28.0656 TIMING: 75000 CPU: 646.993, 0.00865049/step Wall: 648.382, 0.00866821/step, 0.0601959 hours remaining, 198.957031 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 398.2721 1118.2418 662.3684 71.3215 -34338.4629 2001.6326 0.0000 0.0000 6403.0777 -23683.5487 307.7384 -30086.6265 -23653.1438 306.8936 321.5310 347.4639 97175.2628 1.2957 1.5081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 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 PRESSURE: 75500 525.94 -56.0209 666.527 -56.0209 -89.3469 -37.1205 666.527 -37.1205 63.8 GPRESSURE: 75500 501.683 -193.625 463.657 190.011 147.442 -154.181 705.035 -120.715 -71.418 PRESSAVG: 75500 59.1186 42.5695 -51.5771 42.5695 -2.1499 -56.059 -51.5771 -56.059 -12.8649 GPRESSAVG: 75500 60.2269 38.421 -52.6812 42.8665 -0.691266 -55.3395 -51.8026 -57.9567 -15.155 ENERGY: 75500 422.2182 1102.8963 661.8078 70.9401 -34255.5988 1970.5474 0.0000 0.0000 6402.6438 -23624.5451 307.7176 -30027.1889 -23594.3478 306.3564 166.7976 192.5687 96825.7155 14.7013 14.7935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 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 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES PRESSURE: 76000 576.131 102.031 -133.916 102.031 -480.119 183.323 -133.916 183.323 0.203342 GPRESSURE: 76000 389.317 237.134 50.2576 -13.1177 -346.662 99.5523 -330.271 29.1759 91.4795 PRESSAVG: 76000 -38.1118 20.0456 -40.1766 20.0456 -95.123 -47.9075 -40.1766 -47.9075 104.385 GPRESSAVG: 76000 -39.7569 21.6596 -39.0215 20.6924 -95.8315 -50.1303 -38.5982 -44.3524 106.414 ENERGY: 76000 439.5834 1132.4342 649.2458 73.2708 -34101.6989 1810.9691 0.0000 0.0000 6429.1847 -23567.0109 308.9932 -29996.1956 -23538.8594 307.0964 32.0718 44.7116 97958.2666 -9.6164 -9.7249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 659.073 LDB: ============== END OF LOAD BALANCING =============== 659.073 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 659.074 LDB: ============= START OF LOAD BALANCING ============== 659.516 LDB: Largest compute 175 load 0.063174 is 16.0% of average load 0.394396 LDB: Average compute 0.018037 is 4.6% of average load 0.394396 LDB: TIME 659.516 LOAD: AVG 0.394396 MAX 0.420799 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 659.516 LOAD: AVG 0.394396 MAX 0.420799 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 659.516 LOAD: AVG 0.394396 MAX 0.411104 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 659.517 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 659.518 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 PRESSURE: 76500 318.277 387.901 282.801 387.901 150.004 74.9569 282.801 74.9569 -18.052 GPRESSURE: 76500 242.043 422.054 120.703 345.896 201.811 39.9122 531.602 13.0944 38.9121 PRESSAVG: 76500 92.832 4.16205 33.5651 4.16205 -108.12 8.47497 33.5651 8.47497 46.9322 GPRESSAVG: 76500 93.0914 4.70732 32.0687 3.91307 -108.076 11.225 32.9809 6.16812 46.4107 ENERGY: 76500 417.5140 1101.5892 668.4773 72.9426 -34290.9825 2050.1928 0.0000 0.0000 6385.0419 -23595.2248 306.8716 -29980.2667 -23566.0635 307.9872 150.0760 160.9220 97837.7163 10.5482 10.4753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 PRESSURE: 77000 -631.026 67.817 383.368 67.817 35.2414 -98.1689 383.368 -98.1689 -541.683 GPRESSURE: 77000 -715.337 -63.3274 236.396 195.18 14.599 -145.965 395.064 -189.496 -373.335 PRESSAVG: 77000 -27.1604 -55.7936 -16.067 -55.7936 -4.8771 -102.373 -16.067 -102.373 26.5187 GPRESSAVG: 77000 -24.61 -54.8581 -16.0479 -57.0347 -5.52956 -104.621 -17.8272 -101.401 25.4112 ENERGY: 77000 381.3196 1104.5126 671.3575 79.6140 -33983.6027 1847.8687 0.0000 0.0000 6285.2172 -23613.7132 302.0739 -29898.9304 -23586.9475 307.1503 -379.1558 -358.0241 98074.0531 -1.8396 -1.5761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77500 324.202 -125.241 -235.907 -125.241 326.06 387.057 -235.907 387.057 794.818 GPRESSURE: 77500 489.365 -42.8455 -268.759 -306.594 366.768 526.103 -527.308 527.265 650.17 PRESSAVG: 77500 35.9843 -22.3674 -41.6828 -22.3674 46.0423 68.5852 -41.6828 68.5852 -41.8712 GPRESSAVG: 77500 34.393 -23.732 -39.2335 -20.4996 46.4037 71.4776 -41.5692 68.5604 -40.8831 ENERGY: 77500 388.3109 1093.0084 686.5200 83.5571 -34405.6003 2089.1427 0.0000 0.0000 6400.0658 -23664.9953 307.5937 -30065.0611 -23637.6020 305.1362 481.6931 502.1011 97797.9667 13.3851 13.3045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES PRESSURE: 78000 -67.9493 -416.97 -560.68 -416.97 142.48 177.549 -560.68 177.549 914.424 GPRESSURE: 78000 46.5693 -666.443 -416.362 -364.872 234.193 -78.0197 -772.85 282.815 776.136 PRESSAVG: 78000 25.8236 -73.1426 -1.25019 -73.1426 -135.489 -26.4673 -1.25019 -26.4673 94.6515 GPRESSAVG: 78000 24.6519 -74.8494 -3.08605 -71.9452 -135.476 -27.4073 0.266159 -25.0064 95.2902 ENERGY: 78000 401.5585 1067.1901 663.9591 72.3239 -34174.5997 2060.8486 0.0000 0.0000 6356.9181 -23551.8013 305.5200 -29908.7194 -23521.0747 305.6229 329.6518 352.2994 97410.6633 -5.0046 -5.1779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 676.405 LDB: ============== END OF LOAD BALANCING =============== 676.405 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 676.406 LDB: ============= START OF LOAD BALANCING ============== 676.836 LDB: Largest compute 175 load 0.062789 is 15.9% of average load 0.394144 LDB: Average compute 0.018040 is 4.6% of average load 0.394144 LDB: TIME 676.836 LOAD: AVG 0.394144 MAX 0.417052 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 676.836 LOAD: AVG 0.394144 MAX 0.417052 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 676.836 LOAD: AVG 0.394144 MAX 0.417052 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 676.837 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 676.838 PRESSURE: 78500 -70.8677 -37.7168 19.2656 -37.7168 427.958 631.681 19.2656 631.681 626.635 GPRESSURE: 78500 47.9652 -24.0747 -91.1916 191.097 316.04 780.108 -178.764 363.432 727.322 PRESSAVG: 78500 0.362503 -75.9728 -36.6394 -75.9728 -42.5405 15.3706 -36.6394 15.3706 38.2981 GPRESSAVG: 78500 1.86692 -72.9077 -36.9964 -78.6387 -42.4752 14.1434 -34.9133 14.4425 36.813 ENERGY: 78500 392.8549 1115.5622 656.7043 67.5886 -34171.9750 2035.7570 0.0000 0.0000 6395.7646 -23507.7433 307.3870 -29903.5080 -23476.6208 308.0191 327.9085 363.7758 97381.2025 -1.2933 -1.2651 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 PRESSURE: 79000 229.757 -124.977 -154.693 -124.977 395.399 258.286 -154.693 258.286 246.963 GPRESSURE: 79000 262.603 -259.285 -69.7271 119.728 480.751 269.168 -129.903 532.464 180.04 PRESSAVG: 79000 -12.3201 42.8131 33.5832 42.8131 -122.061 33.1154 33.5832 33.1154 31.7056 GPRESSAVG: 79000 -13.5958 41.3658 34.2097 44.4857 -122.845 34.8768 32.6243 31.6551 33.4908 ENERGY: 79000 405.3768 1127.2879 688.2674 75.6486 -34177.9417 1931.1229 0.0000 0.0000 6395.7883 -23554.4497 307.3881 -29950.2380 -23531.2084 308.3166 290.7064 307.7979 97328.8468 -34.2251 -34.3165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 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 PRESSURE: 79500 510.316 -6.27358 14.7135 -6.27358 -189.773 -133.286 14.7135 -133.286 -61.695 GPRESSURE: 79500 540.645 192.454 -62.1848 68.3014 -218.943 -84.2476 141.413 -180.321 16.2866 PRESSAVG: 79500 -42.9753 46.0747 -3.93447 46.0747 83.7538 26.6297 -3.93447 26.6297 13.2407 GPRESSAVG: 79500 -41.4442 46.136 -3.84356 45.4345 83.2346 26.9291 -4.11077 27.7528 11.956 ENERGY: 79500 384.3175 1112.1498 661.0132 71.6565 -34093.0057 2026.0003 0.0000 0.0000 6418.5985 -23419.2699 308.4844 -29837.8684 -23388.9895 309.9576 86.2829 112.6627 97872.3004 18.0064 17.9155 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 PRESSURE: 80000 -146.9 51.9426 -20.1398 51.9426 -136.083 60.1644 -20.1398 60.1644 573.338 GPRESSURE: 80000 -196.391 303.361 -11.4418 -96.9612 -135.581 -132.881 40.2176 -184.909 692.176 PRESSAVG: 80000 -41.3349 -143.227 -12.1438 -143.227 -35.1822 -8.18267 -12.1438 -8.18267 99.75 GPRESSAVG: 80000 -42.349 -145.396 -11.7386 -143.581 -35.3614 -9.20531 -12.8173 -8.38757 100.557 TIMING: 80000 CPU: 690.42, 0.00868548/step Wall: 691.894, 0.00870243/step, 0.0483468 hours remaining, 198.957031 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 389.5554 1107.7473 669.7671 64.5268 -34038.2039 1946.2843 0.0000 0.0000 6462.3941 -23397.9289 310.5892 -29860.3230 -23366.2713 310.1307 96.7848 120.0680 97384.1019 7.7443 7.6155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 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 LDB: ============= START OF LOAD BALANCING ============== 693.822 LDB: ============== END OF LOAD BALANCING =============== 693.822 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 693.823 LDB: ============= START OF LOAD BALANCING ============== 694.251 LDB: Largest compute 123 load 0.066712 is 16.9% of average load 0.393600 LDB: Average compute 0.018002 is 4.6% of average load 0.393600 LDB: TIME 694.251 LOAD: AVG 0.3936 MAX 0.415798 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 694.252 LOAD: AVG 0.3936 MAX 0.415798 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 694.252 LOAD: AVG 0.3936 MAX 0.415798 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 694.252 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 694.253 PRESSURE: 80500 -632.042 -227.745 -468.325 -227.745 -622.052 -356.724 -468.325 -356.724 100.007 GPRESSURE: 80500 -657.024 -603.225 -426.736 76.789 -557.824 -54.4456 -373.104 -588.473 121.678 PRESSAVG: 80500 -20.7996 -30.4944 -91.5798 -30.4944 28.4644 -110.881 -91.5798 -110.881 -14.2506 GPRESSAVG: 80500 -21.7667 -31.0432 -93.5834 -28.8772 29.5974 -112.411 -87.8977 -111.409 -14.3662 ENERGY: 80500 436.3203 1157.5629 683.8462 71.7082 -34042.7817 1898.5408 0.0000 0.0000 6423.4478 -23371.3555 308.7174 -29794.8033 -23343.0900 310.2605 -384.6954 -364.3900 98297.4579 -2.1953 -2.1785 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 PRESSURE: 81000 67.533 59.4677 151.95 59.4677 620.554 128.855 151.95 128.855 241.079 GPRESSURE: 81000 93.5172 -97.7231 145.082 132.56 540.327 132.056 -68.1441 334.603 396.948 PRESSAVG: 81000 -130.299 25.9509 72.7517 25.9509 -19.4493 44.6384 72.7517 44.6384 165.116 GPRESSAVG: 81000 -129.692 29.4378 73.5805 23.8432 -20.3896 47.4569 69.8645 43.3393 165.596 ENERGY: 81000 365.8046 1065.0541 661.4217 78.7612 -34106.0342 2001.1089 0.0000 0.0000 6472.4357 -23461.4480 311.0719 -29933.8837 -23433.5312 311.4461 309.7220 343.5977 97469.5673 5.1224 5.1716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 PRESSURE: 81500 -90.734 474.293 29.5427 474.293 -98.7436 98.6686 29.5427 98.6686 169.191 GPRESSURE: 81500 -90.3015 108.054 -76.3947 497.838 95.7417 102.059 160.46 324.601 32.8902 PRESSAVG: 81500 -84.3683 19.8893 24.8422 19.8893 62.97 -54.7375 24.8422 -54.7375 -49.7129 GPRESSAVG: 81500 -84.3302 17.3794 25.0049 19.5085 63.2126 -54.5086 24.2981 -54.9352 -49.9469 ENERGY: 81500 411.5487 1112.4176 684.1730 65.6770 -34159.0465 1984.7789 0.0000 0.0000 6481.4399 -23419.0113 311.5046 -29900.4512 -23391.4482 310.8126 -6.7622 12.7768 97773.0102 -23.7037 -23.6882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 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 PRESSURE: 82000 986.965 461.018 133.865 461.018 426.452 -139.758 133.865 -139.758 349.776 GPRESSURE: 82000 933.472 414.365 303.468 385.976 536.427 -107.474 65.2188 -258.581 386.835 PRESSAVG: 82000 0.611768 45.0271 -0.467316 45.0271 96.9892 39.3317 -0.467316 39.3317 -121.759 GPRESSAVG: 82000 0.364502 44.7115 -1.38454 46.3001 97.0632 37.9496 1.10824 41.0215 -122.048 ENERGY: 82000 402.1036 1092.5726 654.5861 74.3913 -34131.1014 2003.1025 0.0000 0.0000 6496.0038 -23408.3415 312.2046 -29904.3453 -23381.1862 310.0773 587.7313 618.9112 97552.5839 -8.0526 -8.2068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 711.198 LDB: ============== END OF LOAD BALANCING =============== 711.199 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 711.199 LDB: ============= START OF LOAD BALANCING ============== 711.634 LDB: Largest compute 175 load 0.067172 is 17.0% of average load 0.394136 LDB: Average compute 0.018030 is 4.6% of average load 0.394136 LDB: TIME 711.634 LOAD: AVG 0.394136 MAX 0.422466 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 711.634 LOAD: AVG 0.394136 MAX 0.422466 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 711.635 LOAD: AVG 0.394136 MAX 0.417703 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 711.635 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 711.636 PRESSURE: 82500 41.0434 36.1643 -96.2744 36.1643 -471.639 190.568 -96.2744 190.568 223.386 GPRESSURE: 82500 89.7304 -82.7009 9.51425 -136.138 -498.788 163.422 -12.4617 145.823 240.002 PRESSAVG: 82500 -24.8928 9.57923 48.5872 9.57923 67.6802 -87.3462 48.5872 -87.3462 -14.3038 GPRESSAVG: 82500 -23.4857 9.3298 50.1483 8.35466 67.4844 -86.3927 47.4237 -89.0726 -14.5435 ENERGY: 82500 419.3541 1058.3861 650.8861 70.8976 -33922.6971 1874.6033 0.0000 0.0000 6479.7450 -23368.8251 311.4231 -29848.5700 -23338.4219 310.1701 -69.0699 -56.3520 97687.9803 9.4945 9.8184 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 PRESSURE: 83000 -49.6923 -478.83 286.913 -478.83 -1365.22 -419.894 286.913 -419.894 -519.653 GPRESSURE: 83000 -22.0704 -433.131 91.3394 -282.596 -1298.06 -322.919 405.958 -361.55 -535.066 PRESSAVG: 83000 39.7179 -61.019 -103.836 -61.019 -104.171 -87.307 -103.836 -87.307 48.3007 GPRESSAVG: 83000 39.6744 -62.6978 -104.745 -58.5872 -103.06 -86.0154 -103.317 -87.1233 47.6304 ENERGY: 83000 425.3542 1137.4837 656.1494 61.7416 -33797.2581 1767.5281 0.0000 0.0000 6381.3275 -23367.6735 306.6931 -29749.0010 -23340.1861 310.5053 -644.8542 -618.3971 98022.0844 -5.3841 -5.2516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83500 482.182 517.015 86.5337 517.015 -169.666 -187.1 86.5337 -187.1 4.59793 GPRESSURE: 83500 362.988 470.537 -67.2962 524.461 -34.2588 -224.918 360.711 -149.348 59.6251 PRESSAVG: 83500 -40.7159 55.0737 128.931 55.0737 -4.42902 -8.2606 128.931 -8.2606 82.5051 GPRESSAVG: 83500 -40.8169 54.743 128.811 55.7941 -4.32763 -10.1649 129.767 -7.04933 82.858 ENERGY: 83500 397.3991 1064.7557 664.8982 71.6815 -34154.4464 2017.9951 0.0000 0.0000 6525.1125 -23412.6042 313.6036 -29937.7167 -23379.6154 309.6846 105.7047 129.4516 97719.5223 12.4534 12.5711 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 PRESSURE: 84000 305.739 -401.223 471.001 -401.223 432.445 -80.3368 471.001 -80.3368 12.7076 GPRESSURE: 84000 387.174 -404.461 499.917 -93.7804 411.628 19.1774 241.923 -57.8328 55.9078 PRESSAVG: 84000 43.8681 12.5526 39.6167 12.5526 -88.7619 -45.4635 39.6167 -45.4635 34.3332 GPRESSAVG: 84000 44.1608 13.0556 38.7892 9.21267 -88.9009 -46.1795 38.4194 -47.9979 34.938 ENERGY: 84000 379.7288 1120.9132 684.1229 75.4837 -34093.0587 1969.6235 0.0000 0.0000 6421.3848 -23441.8018 308.6183 -29863.1866 -23415.1595 309.6891 250.2971 284.9034 97793.3725 -3.5202 -3.2674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 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 LDB: ============= START OF LOAD BALANCING ============== 728.466 LDB: ============== END OF LOAD BALANCING =============== 728.467 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 728.467 LDB: ============= START OF LOAD BALANCING ============== 728.894 LDB: Largest compute 123 load 0.068488 is 17.4% of average load 0.392875 LDB: Average compute 0.017959 is 4.6% of average load 0.392875 LDB: TIME 728.895 LOAD: AVG 0.392875 MAX 0.417134 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 728.895 LOAD: AVG 0.392875 MAX 0.417134 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 728.895 LOAD: AVG 0.392875 MAX 0.417134 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 728.895 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 728.896 PRESSURE: 84500 232.136 87.688 281.392 87.688 -86.9413 -211.86 281.392 -211.86 -583.449 GPRESSURE: 84500 403.385 221.945 230.535 45.5271 -150.427 -175.752 559.425 -252.523 -588.53 PRESSAVG: 84500 -68.4992 -19.0495 -77.0647 -19.0495 74.8417 -86.5808 -77.0647 -86.5808 18.8124 GPRESSAVG: 84500 -69.4825 -20.2219 -75.7302 -16.4397 75.1111 -86.7076 -76.5462 -83.3261 19.0428 ENERGY: 84500 396.1403 1117.5626 674.7022 64.9197 -33957.7552 1853.0849 0.0000 0.0000 6357.6239 -23493.7218 305.5539 -29851.3457 -23465.8112 309.1156 -146.0849 -111.8572 97609.7118 8.3849 8.2238 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 PRESSURE: 85000 -80.6268 368.733 -308.353 368.733 1048.13 39.1417 -308.353 39.1417 282.025 GPRESSURE: 85000 -116.655 498.879 -315.1 282.48 886.8 19.0611 -191.873 -125.457 558.723 PRESSAVG: 85000 23.8162 71.3894 129.454 71.3894 -22.3517 -38.0139 129.454 -38.0139 50.1639 GPRESSAVG: 85000 23.9684 71.9265 127.551 70.2901 -23.3103 -37.954 130.502 -38.4817 50.3301 TIMING: 85000 CPU: 733.623, 0.00864069/step Wall: 735.17, 0.00865512/step, 0.036063 hours remaining, 198.957031 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 410.7228 1107.5545 652.4165 64.4278 -34246.1291 2041.5610 0.0000 0.0000 6429.3893 -23540.0573 309.0030 -29969.4466 -23511.5525 307.9213 416.5085 442.9560 97965.3792 17.2095 16.9960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85500 106.088 313.711 202.252 313.711 1205.85 164.104 202.252 164.104 995.359 GPRESSURE: 85500 88.6412 150.283 22.4726 205.479 1168.23 108.377 412.482 -83.6537 1140.65 PRESSAVG: 85500 -95.0018 25.3153 31.2065 25.3153 38.4589 20.6304 31.2065 20.6304 19.9357 GPRESSAVG: 85500 -95.2128 26.2934 31.3365 24.4981 39.3039 22.3823 29.376 18.5629 19.4266 ENERGY: 85500 416.9306 1090.7431 665.0129 73.4180 -34347.6559 2145.0781 0.0000 0.0000 6429.2349 -23527.2383 308.9956 -29956.4732 -23497.3906 308.6448 769.0977 799.1757 97552.1062 -12.2024 -12.1608 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 PRESSURE: 86000 471.071 -390.4 739.563 -390.4 576.631 -154.787 739.563 -154.787 -192.541 GPRESSURE: 86000 525.272 -422.022 699.566 -425.298 611.427 -278.363 441.768 -215.037 -227.435 PRESSAVG: 86000 66.7754 11.183 -116.932 11.183 -48.9511 -6.83925 -116.932 -6.83925 -21.1068 GPRESSAVG: 86000 66.7251 11.3452 -117.989 11.8214 -49.2292 -6.03947 -115.934 -4.68027 -21.0236 ENERGY: 86000 403.0787 1144.8811 659.5477 63.1674 -34177.3222 2095.5965 0.0000 0.0000 6324.6970 -23486.3538 303.9714 -29811.0508 -23458.7923 309.5503 285.0534 303.0880 97360.7751 -1.0942 -1.1759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 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 LDB: ============= START OF LOAD BALANCING ============== 745.696 LDB: ============== END OF LOAD BALANCING =============== 745.696 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 745.697 LDB: ============= START OF LOAD BALANCING ============== 746.131 LDB: Largest compute 123 load 0.064380 is 16.3% of average load 0.395486 LDB: Average compute 0.018109 is 4.6% of average load 0.395486 LDB: TIME 746.132 LOAD: AVG 0.395486 MAX 0.425604 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 746.132 LOAD: AVG 0.395486 MAX 0.425604 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 746.132 LOAD: AVG 0.395486 MAX 0.420054 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 746.133 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 746.133 PRESSURE: 86500 -866.351 344.157 -355.197 344.157 -1034.81 228.83 -355.197 228.83 -817.621 GPRESSURE: 86500 -825.985 107.978 -401.579 437.877 -895.63 31.3944 -412.692 541.457 -935.223 PRESSAVG: 86500 -45.7998 3.13334 53.4667 3.13334 92.1151 -6.34539 53.4667 -6.34539 -88.8986 GPRESSAVG: 86500 -46.1442 0.525874 53.96 3.45759 93.3712 -9.32472 52.1246 -7.00477 -89.9284 ENERGY: 86500 427.8156 1160.2151 679.2288 72.9873 -34131.9126 1868.6156 0.0000 0.0000 6303.9276 -23619.1225 302.9732 -29923.0502 -23593.5106 308.2327 -906.2618 -885.6123 97814.1769 -14.1944 -14.2338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 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 PRESSURE: 87000 -600.5 67.6283 170.137 67.6283 -1330.6 -337.299 170.137 -337.299 -586.734 GPRESSURE: 87000 -559.727 178.972 358.175 95.2733 -1377.98 -378.47 166.578 -192.266 -510.06 PRESSAVG: 87000 -17.0187 39.4345 44.3951 39.4345 83.9317 -101.902 44.3951 -101.902 -52.0439 GPRESSAVG: 87000 -17.5964 41.2233 43.881 38.7683 84.3768 -103.49 43.3842 -99.4033 -52.3332 ENERGY: 87000 427.3790 1085.0265 667.8662 67.7533 -34143.0402 1897.0657 0.0000 0.0000 6518.7940 -23479.1554 313.2999 -29997.9494 -23448.9798 307.9602 -839.2772 -815.9210 98002.3500 4.9564 4.8157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 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 PRESSURE: 87500 -427.866 89.0649 331.452 89.0649 -140.562 217.049 331.452 217.049 510.133 GPRESSURE: 87500 -262.25 85.325 257.267 -16.65 86.4013 348.986 278.004 155.624 178.372 PRESSAVG: 87500 4.36323 -30.763 -62.2532 -30.763 18.1944 -110.012 -62.2532 -110.012 -51.534 GPRESSAVG: 87500 6.01791 -30.7061 -60.4371 -31.2325 17.7526 -109.261 -62.7521 -111.35 -52.0296 ENERGY: 87500 388.1551 1067.8720 656.5312 67.1382 -34072.4641 1907.6478 0.0000 0.0000 6452.9728 -23532.1469 310.1364 -29985.1197 -23499.9573 309.0328 -19.4315 0.8411 97952.2605 -9.6588 -9.4197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 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 PRESSURE: 88000 -463.103 -221.509 -269.776 -221.509 -823.795 -253.625 -269.776 -253.625 -353.292 GPRESSURE: 88000 -539.26 -413.59 -188.13 -63.5578 -836.01 -387.111 -268.166 -148.69 -204.171 PRESSAVG: 88000 -56.3997 91.3065 -119.808 91.3065 30.2149 17.7743 -119.808 17.7743 87.541 GPRESSAVG: 88000 -55.847 93.0355 -119.549 90.485 29.236 19.5587 -119.19 18.1582 88.3518 ENERGY: 88000 428.2313 1135.3393 687.6955 63.6106 -34221.4434 1924.1262 0.0000 0.0000 6388.4586 -23593.9819 307.0358 -29982.4405 -23567.6289 306.7826 -546.7300 -526.4803 97824.7845 20.4521 20.5803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 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 LDB: ============= START OF LOAD BALANCING ============== 763.034 LDB: ============== END OF LOAD BALANCING =============== 763.034 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 763.035 LDB: ============= START OF LOAD BALANCING ============== 763.472 LDB: Largest compute 123 load 0.064619 is 16.4% of average load 0.393281 LDB: Average compute 0.017990 is 4.6% of average load 0.393281 LDB: TIME 763.472 LOAD: AVG 0.393281 MAX 0.422514 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 763.473 LOAD: AVG 0.393281 MAX 0.422514 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 763.473 LOAD: AVG 0.393281 MAX 0.41595 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 763.474 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 763.475 PRESSURE: 88500 -688.872 -693.808 65.0455 -693.808 -453.735 -55.2027 65.0455 -55.2027 -469.02 GPRESSURE: 88500 -722.018 -523.881 41.6002 -572.643 -402.114 -232.444 164.265 -365.932 -411.164 PRESSAVG: 88500 11.3733 -50.1255 8.06258 -50.1255 43.2885 -32.6571 8.06258 -32.6571 -11.0745 GPRESSAVG: 88500 12.0211 -50.5563 7.10976 -49.7174 44.4622 -34.5507 8.25987 -32.9864 -12.8417 ENERGY: 88500 411.4872 1107.8848 667.7109 69.4700 -34084.8473 1922.5104 0.0000 0.0000 6444.9114 -23460.8726 309.7490 -29905.7840 -23426.8545 307.9700 -537.2090 -511.7652 98478.9680 14.5291 14.5472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 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 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES PRESSURE: 89000 258.012 -60.6731 -459.894 -60.6731 -291.002 109.783 -459.894 109.783 483.642 GPRESSURE: 89000 171.895 213.41 -525.918 -92.0607 -279.969 98.9834 -209.162 301.641 624.053 PRESSAVG: 89000 -27.4371 -22.1775 42.5147 -22.1775 52.4219 -46.9412 42.5147 -46.9412 -25.1335 GPRESSAVG: 89000 -26.6273 -21.7818 44.2838 -23.0372 51.4465 -45.2859 42.1701 -46.2385 -23.7591 ENERGY: 89000 374.7619 1099.3630 703.8268 76.5103 -33951.6046 1895.9974 0.0000 0.0000 6308.6984 -23492.4468 303.2025 -29801.1452 -23465.6605 309.2531 150.2172 171.9931 97491.6031 -0.0496 0.3534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89500 -141.344 505.432 193.207 505.432 515.284 122.227 193.207 122.227 582.299 GPRESSURE: 89500 -166.397 600.894 232.158 215.627 442.704 219.647 312.522 -389.812 736.247 PRESSAVG: 89500 -9.8035 -74.3365 45.9633 -74.3365 104.008 100.094 45.9633 100.094 -88.9756 GPRESSAVG: 89500 -9.50709 -77.5826 45.4323 -73.1093 103.494 102.172 45.3193 97.7421 -89.6576 ENERGY: 89500 382.5035 1087.9372 676.9002 80.4794 -34118.9770 1996.4330 0.0000 0.0000 6420.7948 -23473.9289 308.5899 -29894.7237 -23442.9932 310.7594 318.7465 337.5180 97649.4129 1.7431 1.4433 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 PRESSURE: 90000 -256.913 -297.073 -201.923 -297.073 -395.113 431.398 -201.923 431.398 -394.457 GPRESSURE: 90000 -118.68 -461.026 -39.3846 -73.154 -423.526 337.438 -241.976 468.161 -424.28 PRESSAVG: 90000 -21.1261 -37.8226 44.8022 -37.8226 2.73913 12.1524 44.8022 12.1524 -16.0565 GPRESSAVG: 90000 -21.3584 -35.633 44.9066 -36.1998 2.38748 11.6272 46.6081 11.6502 -16.0752 TIMING: 90000 CPU: 776.945, 0.00866428/step Wall: 778.578, 0.00868169/step, 0.0241158 hours remaining, 198.957031 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 428.8291 1100.0517 672.2604 70.0926 -34081.1024 1873.4544 0.0000 0.0000 6524.8799 -23411.5343 313.5924 -29936.4142 -23383.3482 309.3523 -348.8275 -322.1621 97244.9258 -11.4812 -11.6821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 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 LDB: ============= START OF LOAD BALANCING ============== 780.492 LDB: ============== END OF LOAD BALANCING =============== 780.493 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 780.493 LDB: ============= START OF LOAD BALANCING ============== 780.925 LDB: Largest compute 123 load 0.062344 is 15.9% of average load 0.392197 LDB: Average compute 0.017941 is 4.6% of average load 0.392197 LDB: TIME 780.925 LOAD: AVG 0.392197 MAX 0.408765 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 780.926 LOAD: AVG 0.392197 MAX 0.408765 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 780.926 LOAD: AVG 0.392197 MAX 0.408765 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 780.926 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 780.927 PRESSURE: 90500 570.079 10.1885 48.3716 10.1885 -497.515 447.437 48.3716 447.437 274.714 GPRESSURE: 90500 520.139 -43.713 -50.9073 -58.5878 -341.027 575.368 -41.5854 343.593 246.483 PRESSAVG: 90500 -9.46478 -86.0021 -4.55755 -86.0021 20.8666 -81.4624 -4.55755 -81.4624 -18.7145 GPRESSAVG: 90500 -10.028 -87.0778 -4.17975 -88.0183 19.9801 -83.4785 -5.24024 -79.2102 -17.2026 ENERGY: 90500 409.1755 1073.2887 656.0990 63.2491 -34117.2377 1997.9984 0.0000 0.0000 6433.5516 -23483.8756 309.2030 -29917.4272 -23454.7380 308.1999 115.7592 141.8651 98363.5097 -2.4375 -2.4168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 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 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES PRESSURE: 91000 -371.142 -200.116 190.58 -200.116 -727.981 -358.484 190.58 -358.484 -1044.17 GPRESSURE: 91000 -405.084 -433.182 228.9 -281.543 -623.668 -247.117 250.493 -137.598 -1028.46 PRESSAVG: 91000 -72.3616 -90.5123 -124.111 -90.5123 19.2258 42.1331 -124.111 42.1331 42.6178 GPRESSAVG: 91000 -69.8071 -90.3004 -125.51 -89.1994 19.144 43.4343 -121.651 40.2427 40.578 ENERGY: 91000 410.9323 1101.7676 665.5968 63.1178 -34007.2911 1908.0274 0.0000 0.0000 6423.0515 -23434.7977 308.6984 -29857.8492 -23411.7903 309.2365 -714.4295 -685.7372 98453.9791 -3.5060 -3.3617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES PRESSURE: 91500 785.352 50.167 -186.266 50.167 -261.994 -75.6944 -186.266 -75.6944 318.557 GPRESSURE: 91500 764.213 193.871 -12.617 133.34 -241.483 -11.4473 -105.628 -178.608 406.235 PRESSAVG: 91500 -17.2028 38.4606 0.341496 38.4606 -80.8591 -8.62529 0.341496 -8.62529 135.415 GPRESSAVG: 91500 -18.5031 37.8428 -0.047918 37.3158 -79.6497 -9.51189 -2.47117 -8.65449 136.64 ENERGY: 91500 393.2445 1137.8096 661.4666 64.3476 -34088.5102 2007.0406 0.0000 0.0000 6460.9044 -23363.6970 310.5176 -29824.6014 -23333.5725 309.8693 280.6385 309.6552 97531.2761 12.4510 12.8291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92000 -260.666 -79.3416 -7.06001 -79.3416 247.002 -54.2737 -7.06001 -54.2737 -276.582 GPRESSURE: 92000 -134.274 -119.616 200.425 -97.3076 234.154 -43.3691 -29.2093 22.6726 -295.126 PRESSAVG: 92000 167.81 94.8233 76.1667 94.8233 -35.4195 67.5448 76.1667 67.5448 -113.747 GPRESSAVG: 92000 168.998 94.8688 76.6473 93.8678 -36.8195 67.9079 75.8891 68.9409 -112.798 ENERGY: 92000 439.9824 1108.0782 665.4920 69.8648 -34048.4354 1952.6361 0.0000 0.0000 6490.2922 -23322.0897 311.9301 -29812.3819 -23292.9422 312.5232 -96.7483 -65.0820 97820.2410 6.2146 6.4605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 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 LDB: ============= START OF LOAD BALANCING ============== 797.713 LDB: ============== END OF LOAD BALANCING =============== 797.713 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 797.714 LDB: ============= START OF LOAD BALANCING ============== 798.14 LDB: Largest compute 123 load 0.065925 is 16.8% of average load 0.393333 LDB: Average compute 0.017992 is 4.6% of average load 0.393333 LDB: TIME 798.141 LOAD: AVG 0.393333 MAX 0.41747 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 798.141 LOAD: AVG 0.393333 MAX 0.41747 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 798.141 LOAD: AVG 0.393333 MAX 0.41747 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 798.142 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 798.143 PRESSURE: 92500 -133.038 -20.9246 -219.991 -20.9246 1457 259.007 -219.991 259.007 353.525 GPRESSURE: 92500 -74.4644 91.3368 -72.0497 10.0554 1513.72 448.149 -464.064 313.53 283.607 PRESSAVG: 92500 -95.7049 -42.4585 -35.5003 -42.4585 166.351 -22.3282 -35.5003 -22.3282 -71.8782 GPRESSAVG: 92500 -95.274 -42.5407 -38.116 -42.393 165.886 -25.2978 -34.0555 -21.4166 -72.7665 ENERGY: 92500 371.0822 1131.8071 677.2409 68.3245 -34119.2436 2033.0443 0.0000 0.0000 6492.1632 -23345.5814 312.0200 -29837.7446 -23319.0483 312.2766 559.1638 574.2889 97363.0557 -0.4107 -0.7183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 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 PRESSURE: 93000 -422.455 141.76 -170.698 141.76 -402.318 366.654 -170.698 366.654 -167.267 GPRESSURE: 93000 -266.263 156.12 -130.124 174.08 -412.227 114.651 -161.615 315.137 -230.092 PRESSAVG: 93000 -135.866 -18.6097 97.8596 -18.6097 116.702 -42.6827 97.8596 -42.6827 41.1127 GPRESSAVG: 93000 -137.148 -19.4556 99.0363 -15.5326 118.416 -41.3863 97.1781 -43.213 41.266 ENERGY: 93000 396.7811 1098.5439 661.7957 79.3483 -34050.9058 1931.0954 0.0000 0.0000 6494.9825 -23388.3590 312.1555 -29883.3414 -23355.5030 311.5502 -330.6798 -302.8604 98207.6823 7.3162 7.5112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 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 PRESSURE: 93500 -538.804 15.4484 217.856 15.4484 -199.041 -337.318 217.856 -337.318 -1397.27 GPRESSURE: 93500 -466.126 -43.8257 336.08 -15.9832 -232.525 -512.605 405.606 -276.228 -1324.51 PRESSAVG: 93500 -10.8683 17.7241 -78.0615 17.7241 37.3188 -87.1539 -78.0615 -87.1539 -4.92667 GPRESSAVG: 93500 -10.6193 16.6062 -79.2946 17.1313 37.1145 -86.7816 -78.8462 -85.5595 -3.92747 ENERGY: 93500 438.5332 1138.5665 663.4905 72.4956 -34049.8513 1905.4546 0.0000 0.0000 6402.8785 -23428.4324 307.7289 -29831.3109 -23401.0807 311.2293 -711.7036 -674.3884 98427.8591 7.1746 7.5226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 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 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 PRESSURE: 94000 -58.7998 -422.206 -443.123 -422.206 207.336 -400.693 -443.123 -400.693 282.839 GPRESSURE: 94000 -0.396213 -437.723 -368.229 -225.75 336.285 -490.162 -499.818 -499.725 176.707 PRESSAVG: 94000 -48.4041 -62.3915 -75.3032 -62.3915 28.0631 -8.09826 -75.3032 -8.09826 -6.00696 GPRESSAVG: 94000 -47.6942 -61.4686 -75.176 -61.8952 28.5222 -7.83765 -73.5858 -9.36946 -6.2861 ENERGY: 94000 373.5831 1131.8881 680.3794 78.1532 -34055.0150 1929.1924 0.0000 0.0000 6390.8725 -23470.9463 307.1518 -29861.8188 -23442.1560 309.0550 143.7918 170.8654 97477.8849 -8.7826 -8.4860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 LDB: ============= START OF LOAD BALANCING ============== 814.874 LDB: ============== END OF LOAD BALANCING =============== 814.874 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 814.875 LDB: ============= START OF LOAD BALANCING ============== 815.309 LDB: Largest compute 175 load 0.060102 is 15.3% of average load 0.393600 LDB: Average compute 0.018011 is 4.6% of average load 0.393600 LDB: TIME 815.309 LOAD: AVG 0.3936 MAX 0.424459 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 815.31 LOAD: AVG 0.3936 MAX 0.424459 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 815.31 LOAD: AVG 0.3936 MAX 0.418221 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 815.31 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 815.311 PRESSURE: 94500 -874.266 69.7544 27.935 69.7544 304.339 384.415 27.935 384.415 -1055.05 GPRESSURE: 94500 -786.637 133.053 -118.596 -27.6528 185.666 163.671 48.021 442.545 -941.559 PRESSAVG: 94500 -20.0068 39.6145 -22.7973 39.6145 43.4586 13.3623 -22.7973 13.3623 -22.5163 GPRESSAVG: 94500 -18.8822 40.7513 -21.126 37.6991 41.9952 13.2444 -22.9928 13.4192 -22.4966 ENERGY: 94500 427.9868 1053.6460 674.7727 65.6149 -33922.8021 1816.9396 0.0000 0.0000 6479.4645 -23404.3777 311.4097 -29883.8422 -23376.1912 309.4567 -541.6595 -514.1767 97953.1812 0.3118 0.2055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 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 PRESSURE: 95000 -113.051 -312.32 -328.316 -312.32 -928.964 178.787 -328.316 178.787 -141.732 GPRESSURE: 95000 1.51861 -403.778 -307.222 -199.431 -919.744 258.147 -329.292 222.593 -211.552 PRESSAVG: 95000 43.7922 77.3484 74.3276 77.3484 -3.75703 76.4203 74.3276 76.4203 -7.71908 GPRESSAVG: 95000 42.4489 75.4209 72.2226 78.5997 -0.88438 76.702 74.1807 76.6572 -8.28899 TIMING: 95000 CPU: 819.833, 0.0085777/step Wall: 821.558, 0.0085961/step, 0.011939 hours remaining, 198.957031 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 409.9616 1118.4906 667.3205 66.5621 -33931.7901 1812.4127 0.0000 0.0000 6355.7341 -23501.3085 305.4631 -29857.0427 -23473.1737 309.7347 -394.5821 -376.5926 98142.0952 10.7720 11.0918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 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 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES PRESSURE: 95500 594.908 -385.298 -115.788 -385.298 -142.714 -29.2425 -115.788 -29.2425 126.881 GPRESSURE: 95500 529.824 -410.307 -197.711 -274.704 -65.8211 -88.604 -150.685 -31.1819 206.206 PRESSAVG: 95500 79.2531 23.2804 -10.4431 23.2804 11.4313 32.9589 -10.4431 32.9589 -76.9783 GPRESSAVG: 95500 80.279 25.3319 -8.13259 24.036 11.3389 32.4731 -12.2091 33.2877 -77.4011 ENERGY: 95500 406.2508 1111.7117 668.2963 69.5690 -34279.2278 2007.9285 0.0000 0.0000 6356.5863 -23658.8851 305.5040 -30015.4714 -23628.1104 309.7633 193.0250 223.4030 97139.7303 4.5687 4.7389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96000 -660.621 -91.966 -219.904 -91.966 191.247 462.31 -219.904 462.31 -70.6616 GPRESSURE: 96000 -712.825 -158.821 -64.5663 -31.1307 190.717 319.976 -378.067 604.512 81.0684 PRESSAVG: 96000 39.1722 28.9878 -139.274 28.9878 21.7159 68.4543 -139.274 68.4543 -55.9086 GPRESSAVG: 96000 38.2098 27.6751 -140.337 28.762 21.1995 68.9309 -140.036 69.9059 -54.8347 ENERGY: 96000 395.6015 1138.2884 672.4885 75.2728 -34436.6050 2047.4147 0.0000 0.0000 6436.2853 -23671.2538 309.3344 -30107.5391 -23642.8266 307.5807 -180.0120 -147.0131 97283.8119 1.6598 1.5248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 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 LDB: ============= START OF LOAD BALANCING ============== 832.037 LDB: ============== END OF LOAD BALANCING =============== 832.037 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 832.038 LDB: ============= START OF LOAD BALANCING ============== 832.465 LDB: Largest compute 175 load 0.065635 is 16.6% of average load 0.394483 LDB: Average compute 0.018041 is 4.6% of average load 0.394483 LDB: TIME 832.466 LOAD: AVG 0.394483 MAX 0.414457 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 832.466 LOAD: AVG 0.394483 MAX 0.414457 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 832.466 LOAD: AVG 0.394483 MAX 0.414457 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 832.467 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 832.468 PRESSURE: 96500 325.675 -373.137 -427.147 -373.137 -427.775 -510.204 -427.147 -510.204 969.295 GPRESSURE: 96500 383.382 -259.833 -424.685 -403.946 -378.455 -206.204 -453.328 -579.314 953.639 PRESSAVG: 96500 49.5503 -65.8951 -113.97 -65.8951 -70.4071 107.386 -113.97 107.386 14.5219 GPRESSAVG: 96500 49.4057 -65.5219 -114.924 -67.105 -71.048 108.378 -112.206 105.591 15.0332 ENERGY: 96500 399.6093 1138.1876 670.0309 74.4109 -34241.8484 1942.1069 0.0000 0.0000 6330.3152 -23687.1875 304.2414 -30017.5027 -23658.3306 306.9400 289.0651 319.5219 96739.7157 -2.1116 -2.2030 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 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 PRESSURE: 97000 -88.6567 -3.90614 -239.405 -3.90614 313.262 100.716 -239.405 100.716 1489.5 GPRESSURE: 97000 78.8227 -250.383 -190.684 -202.313 157.864 155.861 -192.603 156.83 1533.93 PRESSAVG: 97000 8.41307 10.2382 -58.5689 10.2382 -6.15605 -85.1846 -58.5689 -85.1846 -18.4207 GPRESSAVG: 97000 8.771 8.22175 -56.6073 9.63747 -6.47701 -87.1749 -58.9665 -82.7014 -18.3324 ENERGY: 97000 427.1557 1124.8384 666.3241 69.2653 -34259.4250 2025.0990 0.0000 0.0000 6347.2884 -23599.4542 305.0571 -29946.7425 -23568.3800 307.2095 571.3681 590.2070 97542.9287 -5.3879 -5.3461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 PRESSURE: 97500 -569.325 -2.58 260.408 -2.58 402.401 -27.6386 260.408 -27.6386 -253.95 GPRESSURE: 97500 -434.252 64.9529 172.212 -7.11107 350.859 -171.881 338.642 -42.225 -277.095 PRESSAVG: 97500 -31.5719 18.5921 54.209 18.5921 39.2964 -26.0785 54.209 -26.0785 -31.3653 GPRESSAVG: 97500 -31.529 19.7368 53.5692 18.3165 40.8046 -22.9024 53.9122 -26.0863 -31.5183 ENERGY: 97500 419.3999 1083.5248 666.7034 65.5928 -34200.7473 1974.7971 0.0000 0.0000 6377.4482 -23613.2811 306.5067 -29990.7293 -23584.8751 308.2926 -140.2913 -120.1625 97004.4508 -7.8803 -7.4142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 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 PRESSURE: 98000 -67.4179 -35.1158 609.849 -35.1158 310.679 306.502 609.849 306.502 -189.56 GPRESSURE: 98000 -78.5417 -7.75089 426.954 -184.384 348.585 272.164 601.969 144.269 -111.782 PRESSAVG: 98000 -45.2784 -35.7727 13.9974 -35.7727 60.3445 76.2183 13.9974 76.2183 -40.6655 GPRESSAVG: 98000 -45.2161 -35.6603 13.6279 -35.0628 60.5511 78.8449 14.0258 71.7888 -40.3525 ENERGY: 98000 412.5538 1132.8620 670.1521 73.7202 -34157.3218 2019.2410 0.0000 0.0000 6273.5379 -23575.2547 301.5126 -29848.7927 -23548.8903 306.9523 17.9003 52.7537 97977.6164 -8.5331 -8.3392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 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 LDB: ============= START OF LOAD BALANCING ============== 849.259 LDB: ============== END OF LOAD BALANCING =============== 849.259 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 849.26 LDB: ============= START OF LOAD BALANCING ============== 849.684 LDB: Largest compute 123 load 0.063502 is 16.2% of average load 0.391547 LDB: Average compute 0.017913 is 4.6% of average load 0.391547 LDB: TIME 849.684 LOAD: AVG 0.391547 MAX 0.412749 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.957 MB LDB: TIME 849.685 LOAD: AVG 0.391547 MAX 0.412749 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: TIME 849.685 LOAD: AVG 0.391547 MAX 0.412749 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 8 RefineTorusLB MEM: 198.957 MB LDB: ============== END OF LOAD BALANCING =============== 849.685 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 849.686 PRESSURE: 98500 -869.43 394.122 218.972 394.122 110.721 -69.2627 218.972 -69.2627 -438.331 GPRESSURE: 98500 -742.114 305.788 52.0175 354.786 -34.6291 -29.9409 388.973 -201.392 -305.452 PRESSAVG: 98500 -106.198 29.2579 39.92 29.2579 21.1957 -19.1133 39.92 -19.1133 57.8276 GPRESSAVG: 98500 -106.837 29.4306 39.8624 29.7183 20.8869 -23.4501 38.0416 -16.3534 59.3017 ENERGY: 98500 445.4919 1132.5543 658.8418 69.1927 -34256.4871 1977.5614 0.0000 0.0000 6510.7587 -23462.0863 312.9137 -29972.8450 -23432.7107 308.9240 -399.0132 -360.7320 97163.8424 -9.0583 -8.8829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 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 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES PRESSURE: 99000 -135.353 7.2845 -59.8783 7.2845 -315.221 -96.7228 -59.8783 -96.7228 67.8166 GPRESSURE: 99000 -134.966 40.6847 -132.745 16.2611 -217.562 63.9758 88.3774 -198.548 35.2677 PRESSAVG: 99000 27.871 132.085 -68.2276 132.085 -99.7942 9.19842 -68.2276 9.19842 99.1703 GPRESSAVG: 99000 28.0639 132.286 -69.8867 132.302 -99.191 10.8441 -67.083 9.37529 98.2991 ENERGY: 99000 431.2300 1089.7141 675.2541 78.3228 -34259.9500 2000.1049 0.0000 0.0000 6534.3682 -23450.9559 314.0484 -29985.3242 -23419.8828 310.7312 -127.5855 -105.7533 97299.0317 9.0824 9.0573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99500 -749.518 422.616 34.4406 422.616 -935.701 -420.274 34.4406 -420.274 -610.61 GPRESSURE: 99500 -761.572 449.073 -83.5868 564.07 -882.448 -294.283 -281.716 -419.738 -595.739 PRESSAVG: 99500 -30.7666 62.6262 -78.759 62.6262 49.3854 -20.9257 -78.759 -20.9257 -14 GPRESSAVG: 99500 -29.6416 62.581 -78.2941 63.1989 48.966 -20.571 -79.1736 -21.1575 -14.6197 ENERGY: 99500 428.1575 1107.1142 660.1881 65.5665 -33913.2264 1836.9734 0.0000 0.0000 6379.5797 -23435.6470 306.6091 -29815.2267 -23405.0252 309.5420 -765.2762 -746.5866 97906.2631 1.5396 1.5682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 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 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 100000 -517.815 154.242 -580.649 154.242 -1221.61 94.8768 -580.649 94.8768 -235.796 GPRESSURE: 100000 -476.57 325.109 -626.864 57.9986 -1250.22 201.946 -431.597 -99.982 -165.786 PRESSAVG: 100000 -56.197 54.6333 11.019 54.6333 -105.362 84.6308 11.019 84.6308 193.726 GPRESSAVG: 100000 -57.6493 54.4848 11.3889 53.5913 -105.749 83.1785 11.2265 85.9867 195.201 TIMING: 100000 CPU: 862.698, 0.0085729/step Wall: 864.491, 0.00858644/step, 0 hours remaining, 198.957031 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 421.9136 1117.4112 676.8364 69.1162 -34143.7724 1973.8903 0.0000 0.0000 6341.4091 -23543.1955 304.7746 -29884.6046 -23513.1959 308.5866 -658.4080 -630.8600 97930.3461 10.7226 10.6009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 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: 865.134888 CPUTime: 863.218750 Memory: 199.105469 MB