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 0.070 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 demo007 Info: Running on 16 processors, 16 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.078661 s Info: 91.8867 MB of memory in use based on /proc/self/stat Info: Configuration file is lysozyme_wb_prod.conf Info: Working in the current directory /home/demo007/ProductionRun 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_prod.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME lysozyme_wb_prod.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME lysozyme_wb_prod Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME lysozyme_wb_prod.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 1477036475 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_eq.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: 0.0632188 Info: TIME FOR READING PDB FILE: 0.0162671 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 9970 ATOMS Info: 7324 BONDS Info: 6217 ANGLES Info: 5187 DIHEDRALS Info: 351 IMPROPERS Info: 127 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_eq.coor Info: Info: Entering startup at 0.25107 s, 189.984 MB of memory in use Info: Startup phase 0 took 0.000632048 s, 189.984 MB of memory in use Info: Startup phase 1 took 0.21499 s, 192.207 MB of memory in use Info: Startup phase 2 took 0.000953197 s, 192.207 MB of memory in use Info: Startup phase 3 took 0.0001688 s, 192.207 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 0.0944509 -0.038979 0.0296315 Info: LARGEST PATCH (2) HAS 899 ATOMS Info: Startup phase 4 took 0.00382018 s, 193.973 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 0.054862 s, 193.973 MB of memory in use Info: Startup phase 6 took 0.0369999 s, 193.973 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.041049 s, 193.973 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 0.00531101 s, 194.785 MB of memory in use Info: useSync: 1 useProxySync: 0 Info: Startup phase 9 took 0.000262976 s, 194.785 MB of memory in use Info: Startup phase 10 took 0.000344038 s, 194.785 MB of memory in use Info: Finished startup at 0.610463 s, 194.785 MB of memory in use REINITIALIZING VELOCITIES AT STEP 0 TO 310 KELVIN. TCL: Running for 100000 steps PRESSURE: 0 -925.182 416.964 -46.3698 416.964 -1091.59 -65.7025 -46.3698 -65.7025 -765.577 GPRESSURE: 0 -839.05 279.151 341.863 218.953 -1000.26 168.077 -273.161 -172.457 -872.297 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 424.4205 1094.4664 483.1366 65.5347 -31000.4718 1569.3563 0.0000 0.0000 6331.6326 -21031.9247 304.3047 -27363.5573 -21003.9496 304.3047 -927.4510 -903.8692 114480.0000 -927.4510 -903.8692 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 0.744464 LDB: ============== END OF LOAD BALANCING =============== 0.746021 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 0.746717 LDB: ============= START OF LOAD BALANCING ============== 1.22736 LDB: Largest compute 15 load 0.137063 is 49.3% of average load 0.278209 LDB: Average compute 0.016870 is 6.1% of average load 0.278209 LDB: Partitioning computes with target load 0.033739 LDB: Partitioning compute 18 with load 0.121473 by 4 LDB: Partitioning compute 102 with load 0.053258 by 2 LDB: Partitioning compute 104 with load 0.080467 by 3 LDB: Partitioning compute 21 with load 0.128808 by 4 LDB: Partitioning compute 143 with load 0.074525 by 3 LDB: Partitioning compute 12 with load 0.110032 by 4 LDB: Partitioning compute 24 with load 0.040502 by 2 LDB: Partitioning compute 26 with load 0.070640 by 3 LDB: Partitioning compute 32 with load 0.051544 by 2 LDB: Partitioning compute 13 with load 0.103933 by 4 LDB: Partitioning compute 39 with load 0.074602 by 3 LDB: Partitioning compute 45 with load 0.052416 by 2 LDB: Partitioning compute 19 with load 0.125287 by 4 LDB: Partitioning compute 117 with load 0.075293 by 3 LDB: Partitioning compute 23 with load 0.116309 by 4 LDB: Partitioning compute 169 with load 0.041662 by 2 LDB: Partitioning compute 14 with load 0.136215 by 5 LDB: Partitioning compute 50 with load 0.060161 by 2 LDB: Partitioning compute 52 with load 0.086627 by 3 LDB: Partitioning compute 58 with load 0.064935 by 2 LDB: Partitioning compute 16 with load 0.130878 by 4 LDB: Partitioning compute 76 with load 0.051839 by 2 LDB: Partitioning compute 78 with load 0.040239 by 2 LDB: Partitioning compute 84 with load 0.052708 by 2 LDB: Partitioning compute 20 with load 0.135887 by 5 LDB: Partitioning compute 128 with load 0.059433 by 2 LDB: Partitioning compute 130 with load 0.070808 by 3 LDB: Partitioning compute 136 with load 0.034804 by 2 LDB: Partitioning compute 22 with load 0.110793 by 4 LDB: Partitioning compute 154 with load 0.044062 by 2 LDB: Partitioning compute 156 with load 0.038084 by 2 LDB: Partitioning compute 17 with load 0.119248 by 4 LDB: Partitioning compute 91 with load 0.038970 by 2 LDB: Partitioning compute 97 with load 0.054509 by 2 LDB: Partitioning compute 15 with load 0.137063 by 5 LDB: Partitioning compute 65 with load 0.077258 by 3 LDB: Partitioning compute 71 with load 0.060643 by 2 LDB: Increased migratable compute count from 228 to 300 LDB: Largest unpartitionable compute is 0.006974 LDB: ============== END OF LOAD BALANCING =============== 1.2317 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.23296 Info: Initial time: 16 CPUs 0.0120046 s/step 0.0694711 days/ns 195.254 MB memory LDB: ============= START OF LOAD BALANCING ============== 1.35422 LDB: ============== END OF LOAD BALANCING =============== 1.35457 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.35529 LDB: ============= START OF LOAD BALANCING ============== 1.84365 LDB: Largest compute 21 load 0.035078 is 12.5% of average load 0.280311 LDB: Average compute 0.012917 is 4.6% of average load 0.280311 LDB: TIME 1.8443 LOAD: AVG 0.280311 MAX 0.487826 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 195.254 MB LDB: TIME 1.84478 LOAD: AVG 0.280311 MAX 0.318842 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 TorusLB MEM: 195.254 MB LDB: ============== END OF LOAD BALANCING =============== 1.84591 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.84763 Info: Initial time: 16 CPUs 0.012099 s/step 0.0700175 days/ns 195.254 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.27028 LDB: Largest compute 149 load 0.046932 is 13.2% of average load 0.355218 LDB: Average compute 0.016289 is 4.6% of average load 0.355218 LDB: TIME 2.28159 LOAD: AVG 0.355218 MAX 0.406137 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 195.254 MB LDB: TIME 2.28174 LOAD: AVG 0.355218 MAX 0.406137 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 RefineTorusLB MEM: 195.254 MB LDB: TIME 2.28237 LOAD: AVG 0.355218 MAX 0.377481 PROXIES: TOTAL 94 MAXPE 8 MAXPATCH 9 RefineTorusLB MEM: 195.254 MB LDB: ============== END OF LOAD BALANCING =============== 2.28322 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.28417 Info: Initial time: 16 CPUs 0.00840436 s/step 0.0486364 days/ns 195.836 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.68248 LDB: Largest compute 149 load 0.049720 is 13.9% of average load 0.357072 LDB: Average compute 0.016343 is 4.6% of average load 0.357072 LDB: TIME 2.68311 LOAD: AVG 0.357072 MAX 0.392543 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 195.836 MB LDB: TIME 2.68331 LOAD: AVG 0.357072 MAX 0.392543 PROXIES: TOTAL 94 MAXPE 8 MAXPATCH 9 RefineTorusLB MEM: 195.836 MB LDB: TIME 2.68364 LOAD: AVG 0.357072 MAX 0.379385 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 9 RefineTorusLB MEM: 195.836 MB LDB: ============== END OF LOAD BALANCING =============== 2.68454 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.68537 Info: Benchmark time: 16 CPUs 0.00795506 s/step 0.0460362 days/ns 195.969 MB memory Info: Benchmark time: 16 CPUs 0.00792354 s/step 0.0458538 days/ns 196.246 MB memory Info: Benchmark time: 16 CPUs 0.00796988 s/step 0.046122 days/ns 196.246 MB memory PRESSURE: 500 -318.456 -124.212 322.544 -124.212 -445.935 -313.484 322.544 -313.484 -117.418 GPRESSURE: 500 -357.317 -242.507 541.359 -99.6707 -433.893 -242.803 38.4566 -519.402 2.06132 PRESSAVG: 500 124.67 -0.839485 -11.4855 -0.839485 -118.125 -76.5943 -11.4855 -76.5943 -46.3175 GPRESSAVG: 500 123.25 -1.62981 -11.4505 0.789293 -118.985 -75.2786 -12.5272 -78.1424 -44.45 ENERGY: 500 413.3023 1047.9263 498.3940 73.8419 -32250.2405 1703.0270 0.0000 0.0000 7032.0941 -21481.6548 337.9696 -28513.7490 -21456.5989 334.9759 -293.9360 -263.0495 105101.4365 -13.2575 -13.3950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.007 seconds, 197.141 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 197.398 MB of memory in use PRESSURE: 1000 -1278.02 285.448 -58.3093 285.448 -83.7167 138.137 -58.3093 138.137 -231.253 GPRESSURE: 1000 -1237.45 395.084 40.2827 412.762 -152.98 169.8 -13.7567 195.791 -141.631 PRESSAVG: 1000 -101.744 -70.0388 -93.4575 -70.0388 43.7522 -4.24341 -93.4575 -4.24341 112.544 GPRESSAVG: 1000 -101.258 -69.8966 -93.0729 -70.7264 44.6229 -1.89307 -92.548 -5.96606 111 ENERGY: 1000 430.1633 1094.6328 520.1097 78.0071 -32663.6930 1668.9383 0.0000 0.0000 6928.3402 -21943.5015 332.9831 -28871.8417 -21909.3465 335.4102 -530.9965 -510.6868 102175.8964 18.1840 18.1217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.003 seconds, 197.398 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.002 seconds, 197.539 MB of memory in use 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 0.005 seconds, 197.539 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 197.676 MB of memory in use PRESSURE: 1500 948.122 452.723 -10.3256 452.723 -77.8869 -240.06 -10.3256 -240.06 -70.5679 GPRESSURE: 1500 890.509 419.564 -159.726 608.496 100.937 -287.156 -74.9685 -346.294 -119.383 PRESSAVG: 1500 -63.9806 0.314557 46.5572 0.314557 76.1109 129.382 46.5572 129.382 16.7533 GPRESSAVG: 1500 -62.8359 2.19506 46.4382 -1.55168 74.4351 125.503 47.7859 131.615 18.24 ENERGY: 1500 391.2929 1097.2443 481.3673 80.0444 -33173.3085 1864.7858 0.0000 0.0000 6906.1360 -22352.4378 331.9159 -29258.5739 -22321.6577 332.1612 266.5559 290.6878 99654.3299 9.6278 9.9464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 PRESSURE: 2000 175.15 282.18 -123.893 282.18 8.9687 -293.581 -123.893 -293.581 117.593 GPRESSURE: 2000 212.11 268.111 -309.52 26.9202 5.46693 -221.589 -55.149 -201.433 169.687 PRESSAVG: 2000 -7.46566 150.844 -92.7727 150.844 -73.026 -66.6313 -92.7727 -66.6313 48.4704 GPRESSAVG: 2000 -7.18956 152.707 -94.0619 149.577 -72.152 -64.01 -94.0086 -67.9586 48.3402 ENERGY: 2000 436.3753 1137.4485 495.6236 72.0056 -33472.7263 1924.6780 0.0000 0.0000 6753.6914 -22652.9039 324.5893 -29406.5952 -22625.1860 327.2853 100.5705 129.0880 99313.9808 -10.6737 -10.3338 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, 197.676 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, 197.676 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 20.4973 LDB: ============== END OF LOAD BALANCING =============== 20.4976 LDB: =============== DONE WITH MIGRATION ================ 20.4983 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20.9827 LDB: Largest compute 149 load 0.065473 is 17.0% of average load 0.385878 LDB: Average compute 0.017858 is 4.6% of average load 0.385878 LDB: TIME 20.9833 LOAD: AVG 0.385878 MAX 0.483085 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 197.676 MB LDB: TIME 20.9835 LOAD: AVG 0.385878 MAX 0.483085 PROXIES: TOTAL 95 MAXPE 8 MAXPATCH 9 RefineTorusLB MEM: 197.676 MB LDB: TIME 20.9842 LOAD: AVG 0.385878 MAX 0.409482 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 197.676 MB LDB: ============== END OF LOAD BALANCING =============== 20.9851 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20.986 PRESSURE: 2500 586.267 38.0333 96.2387 38.0333 478.823 -31.0326 96.2387 -31.0326 -99.3036 GPRESSURE: 2500 721.074 -336.21 186.065 152.955 480.2 -49.9114 -44.9782 105.339 -102.88 PRESSAVG: 2500 -36.042 47.5066 -34.0704 47.5066 -93.2302 -97.5744 -34.0704 -97.5744 68.3717 GPRESSAVG: 2500 -36.303 46.5377 -33.9944 49.6063 -93.2894 -98.1666 -32.4203 -99.4699 68.7515 ENERGY: 2500 435.3453 1119.8655 492.2620 75.7613 -33697.6936 1975.5305 0.0000 0.0000 6752.9280 -22846.0010 324.5526 -29598.9290 -22817.5734 322.7831 321.9286 366.1312 98542.0124 -20.3001 -20.2803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 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 0.003 seconds, 197.828 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.002 seconds, 198.109 MB of memory in use PRESSURE: 3000 253.223 -420.29 327.399 -420.29 538.778 -289.264 327.399 -289.264 -634.263 GPRESSURE: 3000 278.718 -356.953 224.22 -355.625 480.874 -338.437 300.853 -199.64 -534.389 PRESSAVG: 3000 86.8377 -101.074 33.195 -101.074 -56.1646 -62.8871 33.195 -62.8871 -65.4804 GPRESSAVG: 3000 87.6303 -100.308 32.2384 -102.327 -55.9225 -62.512 34.0366 -61.6871 -66.8979 ENERGY: 3000 421.6203 1069.2788 493.8226 80.0245 -33764.3341 1973.7237 0.0000 0.0000 6618.0184 -23107.8458 318.0687 -29725.8642 -23075.4662 319.1253 52.5794 75.0676 98231.1450 -11.6024 -11.7300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 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 0.003 seconds, 198.109 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3500 419.3 288.204 303.834 288.204 149.625 -26.2018 303.834 -26.2018 -342.032 GPRESSURE: 3500 411.546 214.649 -2.40819 180.167 208.08 -360.984 181.032 -166.719 -293.193 PRESSAVG: 3500 -95.5635 35.8934 30.4827 35.8934 -71.9666 -18.8678 30.4827 -18.8678 198.992 GPRESSAVG: 3500 -97.0954 33.9664 31.6926 38.0823 -71.1988 -20.6233 30.3504 -19.2227 200.065 ENERGY: 3500 406.3727 1082.5474 498.0387 69.0300 -33724.9423 1903.4749 0.0000 0.0000 6588.1770 -23177.3016 316.6345 -29765.4785 -23146.0778 316.8669 75.6311 108.8107 97818.9845 10.4875 10.5904 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, 198.109 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4000 201.44 516.013 -144.168 516.013 -536.324 349.364 -144.168 349.364 186.651 GPRESSURE: 4000 71.0885 636.225 -448.858 365.211 -418.201 453.098 -4.4692 244.8 235.596 PRESSAVG: 4000 -63.1421 58.3661 -16.5256 58.3661 -55.4242 18.3031 -16.5256 18.3031 75.6348 GPRESSAVG: 4000 -63.7433 58.5451 -15.9534 55.6372 -55.002 17.4268 -19.5654 21.0739 75.4994 ENERGY: 4000 408.4540 1134.7986 497.3931 71.9031 -33807.4418 1901.0324 0.0000 0.0000 6586.5274 -23207.3333 316.5552 -29793.8607 -23176.7975 317.5751 -49.4109 -37.1722 98004.7582 -14.3105 -14.4153 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, 198.250 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 37.9349 LDB: ============== END OF LOAD BALANCING =============== 37.9353 LDB: =============== DONE WITH MIGRATION ================ 37.9361 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38.3699 LDB: Largest compute 162 load 0.068728 is 17.6% of average load 0.390667 LDB: Average compute 0.018041 is 4.6% of average load 0.390667 LDB: TIME 38.3704 LOAD: AVG 0.390667 MAX 0.42863 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.25 MB LDB: TIME 38.3706 LOAD: AVG 0.390667 MAX 0.42863 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.25 MB LDB: TIME 38.3707 LOAD: AVG 0.390667 MAX 0.412674 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.25 MB LDB: ============== END OF LOAD BALANCING =============== 38.3718 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38.3726 PRESSURE: 4500 633.575 -139.625 -49.285 -139.625 411.27 -88.4397 -49.285 -88.4397 808.517 GPRESSURE: 4500 796.018 -215.625 -82.2823 -156.44 332.787 -9.23398 -184.607 -168.242 813.044 PRESSAVG: 4500 -84.0957 2.49597 62.6936 2.49597 7.32451 -5.31342 62.6936 -5.31342 96.769 GPRESSAVG: 4500 -82.2828 3.85111 62.8665 3.03818 6.57742 -5.85835 64.6253 -7.54696 94.9578 ENERGY: 4500 411.8864 1102.9383 490.2083 67.7721 -34154.2101 2113.7573 0.0000 0.0000 6671.2357 -23296.4119 320.6264 -29967.6476 -23263.9079 315.9429 617.7873 647.2828 98035.8501 6.6659 6.4175 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, 198.250 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5000 140.685 -249.763 103.273 -249.763 -320.891 315.918 103.273 315.918 -318.529 GPRESSURE: 5000 167.691 -192.882 3.215 105.785 -409.493 214.905 201.856 -1.81042 -167.732 PRESSAVG: 5000 130.475 -42.8103 -22.2718 -42.8103 -7.04395 -29.4577 -22.2718 -29.4577 -139.704 GPRESSAVG: 5000 129.988 -41.9884 -22.9981 -42.7155 -7.76078 -30.2712 -21.2724 -28.1539 -138.886 TIMING: 5000 CPU: 44.5952, 0.00891165/step Wall: 44.6493, 0.0089223/step, 0.23545 hours remaining, 198.445312 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 403.9068 1086.7565 502.2586 72.7195 -33922.3469 1899.7292 0.0000 0.0000 6532.2894 -23424.6869 313.9485 -29956.9763 -23395.7800 314.7098 -166.2449 -136.5114 97663.5836 -5.4244 -5.5531 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, 198.445 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5500 12.3727 -192.603 -60.2419 -192.603 -523.145 -188.208 -60.2419 -188.208 48.0544 GPRESSURE: 5500 -42.0524 -313.804 -484.523 -28.6243 -377.893 -154.798 132.732 -296.815 31.5926 PRESSAVG: 5500 9.32956 -103.969 2.18219 -103.969 165.705 45.981 2.18219 45.981 -169.56 GPRESSAVG: 5500 9.27317 -104.802 2.25053 -103.795 165.769 48.9404 -0.0968611 45.4553 -170.099 ENERGY: 5500 421.5182 1087.3826 505.4806 68.4369 -34004.8688 1855.1867 0.0000 0.0000 6534.0520 -23532.8117 314.0332 -30066.8638 -23504.8696 312.2969 -154.2394 -129.4508 98260.7549 1.8249 1.6477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6000 -450.063 -188.27 -342.327 -188.27 -938.143 32.6293 -342.327 32.6293 -661.236 GPRESSURE: 6000 -213.612 -226.585 -342.606 52.9462 -1115.85 75.1839 -231.187 142.687 -615.379 PRESSAVG: 6000 -9.50567 -56.9388 37.9678 -56.9388 20.772 -78.0288 37.9678 -78.0288 -18.7599 GPRESSAVG: 6000 -10.0869 -57.2926 39.3022 -55.5358 19.819 -78.4888 38.4624 -78.9985 -16.8188 ENERGY: 6000 425.2155 1115.0649 488.9998 73.4793 -33875.5241 1786.1547 0.0000 0.0000 6435.1584 -23551.4515 309.2803 -29986.6099 -23522.0806 311.9574 -683.1473 -648.2797 97841.3484 -2.4978 -2.3622 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 ============== 55.1247 LDB: ============== END OF LOAD BALANCING =============== 55.125 LDB: =============== DONE WITH MIGRATION ================ 55.1257 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55.5587 LDB: Largest compute 149 load 0.069377 is 17.7% of average load 0.391072 LDB: Average compute 0.018060 is 4.6% of average load 0.391072 LDB: TIME 55.5592 LOAD: AVG 0.391072 MAX 0.420105 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.754 MB LDB: TIME 55.5593 LOAD: AVG 0.391072 MAX 0.420105 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.754 MB LDB: TIME 55.5594 LOAD: AVG 0.391072 MAX 0.41297 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.754 MB LDB: ============== END OF LOAD BALANCING =============== 55.5604 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55.5612 PRESSURE: 6500 182.685 -283.891 -27.5658 -283.891 -33.8755 -82.9142 -27.5658 -82.9142 -848.362 GPRESSURE: 6500 313.979 -97.0816 112.423 -184.033 -92.6407 -121.934 -115.51 -72.7683 -789.088 PRESSAVG: 6500 -2.18457 -15.2829 23.9941 -15.2829 -1.90508 1.66787 23.9941 1.66787 35.4535 GPRESSAVG: 6500 -1.77211 -15.2405 22.7055 -17.7068 -1.32135 1.34222 25.5822 2.90245 33.7944 ENERGY: 6500 421.5083 1145.9397 498.4922 65.7595 -34149.2271 2019.8052 0.0000 0.0000 6322.4698 -23675.2525 303.8643 -29997.7223 -23645.9202 309.6900 -233.1843 -189.2501 97586.6685 10.4546 10.2337 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 413.834 -746.8 -277.569 -746.8 484.077 -586.497 -277.569 -586.497 566.339 GPRESSURE: 7000 457.078 -715.98 41.1421 -828.294 546.482 -534.467 -378.142 -668.678 562.448 PRESSAVG: 7000 -127.739 53.3403 80.2304 53.3403 115.987 -103.808 80.2304 -103.808 17.2982 GPRESSAVG: 7000 -128.012 53.4763 80.889 53.7175 116.752 -103.29 80.1806 -105.393 17.3917 ENERGY: 7000 408.1299 1131.7335 479.2510 78.1177 -34364.0712 2138.6708 0.0000 0.0000 6533.6778 -23594.4904 314.0152 -30128.1683 -23565.6574 310.1502 488.0833 522.0026 97419.5492 1.8489 2.0437 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 -100.591 -199.511 63.6992 -199.511 185.721 -245.241 63.6992 -245.241 704.737 GPRESSURE: 7500 -20.4078 -412.277 199.215 -14.06 328.226 -280.045 -46.6851 -180.098 603.238 PRESSAVG: 7500 27.9574 -16.0204 -35.29 -16.0204 -33.6092 -58.9199 -35.29 -58.9199 -8.44736 GPRESSAVG: 7500 29.397 -15.0851 -36.3222 -15.511 -34.4824 -60.6592 -36.1509 -58.7668 -8.54181 ENERGY: 7500 419.8093 1140.5932 496.3821 65.0676 -34109.0876 1985.1723 0.0000 0.0000 6476.5492 -23525.5138 311.2695 -30002.0630 -23497.4450 311.4475 263.2891 303.6855 97133.4192 -4.6997 -4.5424 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 746.29 58.7173 -225.172 58.7173 641.748 -464.963 -225.172 -464.963 110.035 GPRESSURE: 8000 795.15 -19.4512 -380.449 -94.4725 634.405 -282.018 -184.829 -633.677 195.639 PRESSAVG: 8000 -13.6877 105.667 -83.2112 105.667 35.1738 -88.4292 -83.2112 -88.4292 -40.0923 GPRESSAVG: 8000 -14.5547 104.763 -82.9013 105.816 35.406 -86.067 -83.6906 -88.7041 -38.5083 ENERGY: 8000 392.9859 1110.8002 479.0508 66.4471 -34188.6238 2093.2560 0.0000 0.0000 6352.7800 -23693.3038 305.3211 -30046.0838 -23663.4846 309.2062 499.3577 541.7317 97907.3246 -6.2021 -5.8856 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 ============== 72.4155 LDB: ============== END OF LOAD BALANCING =============== 72.4158 LDB: =============== DONE WITH MIGRATION ================ 72.4165 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.8499 LDB: Largest compute 162 load 0.068695 is 17.6% of average load 0.390551 LDB: Average compute 0.018020 is 4.6% of average load 0.390551 LDB: TIME 72.8504 LOAD: AVG 0.390551 MAX 0.421192 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 72.8505 LOAD: AVG 0.390551 MAX 0.421192 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 72.8506 LOAD: AVG 0.390551 MAX 0.414007 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 72.8514 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72.8524 PRESSURE: 8500 482.357 -170.797 244.201 -170.797 688.793 -357.865 244.201 -357.865 113.764 GPRESSURE: 8500 608.843 7.3128 279.039 -243.551 730.716 -88.9052 76.2856 -346.664 4.9077 PRESSAVG: 8500 80.327 37.6168 76.5522 37.6168 73.3278 -68.5558 76.5522 -68.5558 -128.751 GPRESSAVG: 8500 80.7893 37.9877 77.1527 36.8801 75.1799 -70.4354 77.5039 -68.1607 -130.611 ENERGY: 8500 410.9648 1123.8930 511.1447 82.7967 -34398.1090 2144.7644 0.0000 0.0000 6449.3886 -23675.1567 309.9642 -30124.5453 -23644.0206 309.0772 428.3048 448.1556 96893.7325 8.3013 8.4528 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 520.574 -23.3244 121.264 -23.3244 -1011.08 528.971 121.264 528.971 110.288 GPRESSURE: 9000 392.99 34.5394 -187.057 12.0126 -854.235 716.651 207.802 382.409 201.229 PRESSAVG: 9000 112.062 31.1528 -55.8667 31.1528 27.8361 33.4511 -55.8667 33.4511 -96.7819 GPRESSAVG: 9000 112.428 29.4308 -54.016 32.7189 27.7914 33.1422 -55.1818 32.3972 -97.3331 ENERGY: 9000 417.1957 1093.2659 476.9241 66.9095 -34025.6110 1914.8762 0.0000 0.0000 6374.3743 -23682.0653 306.3589 -30056.4396 -23654.2426 308.8831 -126.7377 -86.6722 97790.9004 14.3721 14.2954 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 -296.689 -139.517 -150.579 -139.517 -838.304 196.8 -150.579 196.8 -824.144 GPRESSURE: 9500 -163.051 -175.377 -76.2993 -43.61 -955.142 101.539 10.1928 124.454 -773.251 PRESSAVG: 9500 201.1 -50.5131 -10.003 -50.5131 26.2023 -64.0151 -10.003 -64.0151 -167.703 GPRESSAVG: 9500 201.84 -51.6322 -9.56671 -48.7936 23.9853 -63.9214 -11.9238 -63.7412 -166.509 ENERGY: 9500 420.9812 1142.9553 493.4486 75.1203 -34127.7578 1890.5250 0.0000 0.0000 6366.7226 -23738.0048 305.9912 -30104.7275 -23708.4094 307.4417 -653.0454 -630.4815 97676.4530 19.8666 19.7720 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 1277.24 -102.369 -493.823 -102.369 982.435 224.795 -493.823 224.795 -13.7292 GPRESSURE: 10000 1239.35 -114.571 -385.754 32.1773 1031.2 276.108 -295.222 262.61 89.6988 PRESSAVG: 10000 141.538 -79.7288 30.8926 -79.7288 -66.826 -27.3585 30.8926 -27.3585 -92.7577 GPRESSAVG: 10000 139.249 -77.8932 28.9962 -81.7251 -65.6692 -27.5511 32.2203 -25.952 -92.541 TIMING: 10000 CPU: 87.6167, 0.00860429/step Wall: 87.7097, 0.00861206/step, 0.215302 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 402.9486 1143.5986 466.6361 74.1523 -34488.7694 2158.5420 0.0000 0.0000 6331.5441 -23911.3478 304.3005 -30242.8919 -23882.9056 306.9927 748.6500 786.7486 97027.8835 -6.0152 -6.3203 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 ============== 89.5921 LDB: ============== END OF LOAD BALANCING =============== 89.5925 LDB: =============== DONE WITH MIGRATION ================ 89.5933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 90.0225 LDB: Largest compute 162 load 0.065849 is 16.7% of average load 0.393825 LDB: Average compute 0.018191 is 4.6% of average load 0.393825 LDB: TIME 90.0231 LOAD: AVG 0.393825 MAX 0.421969 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 90.0233 LOAD: AVG 0.393825 MAX 0.421969 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 90.0234 LOAD: AVG 0.393825 MAX 0.414855 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 90.0243 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 90.0252 PRESSURE: 10500 -371.728 142.151 112.25 142.151 -343.105 -24.7303 112.25 -24.7303 -277.488 GPRESSURE: 10500 -397.57 30.5867 148.493 56.8696 -330.346 24.0189 -57.4405 -84.5617 -165.989 PRESSAVG: 10500 -14.5816 47.772 -107.609 47.772 -17.6359 37.0358 -107.609 37.0358 22.5291 GPRESSAVG: 10500 -13.2994 48.0768 -108.536 45.2231 -17.5224 38.5467 -106.35 35.7434 22.175 ENERGY: 10500 438.6423 1156.9828 500.4749 60.2296 -34301.1932 2041.9504 0.0000 0.0000 6388.5410 -23714.3722 307.0398 -30102.9132 -23683.4021 306.5209 -330.7735 -297.9679 97571.8818 -3.2295 -2.8823 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 PRESSURE: 11000 -971.029 -269.099 -215.287 -269.099 -127.058 -216.864 -215.287 -216.864 -1089.04 GPRESSURE: 11000 -979.583 -462.461 -294.471 -248.588 -103.364 -332.98 -90.7852 -212.159 -1013.79 PRESSAVG: 11000 -105.542 68.3759 -40.6519 68.3759 184.5 66.2383 -40.6519 66.2383 -19.6278 GPRESSAVG: 11000 -105.909 67.9901 -37.7433 71.6815 184.645 64.767 -41.9619 68.543 -19.8355 ENERGY: 11000 415.4709 1100.4399 506.2062 64.5692 -34195.4814 1876.6631 0.0000 0.0000 6431.1015 -23801.0304 309.0853 -30232.1319 -23774.3045 308.5154 -729.0422 -698.9117 97515.3180 19.7765 19.6334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11500 -619.279 393.185 208.826 393.185 -55.7949 -126.294 208.826 -126.294 -590.732 GPRESSURE: 11500 -457.599 -0.502887 155.499 600.112 -69.4673 -66.2316 310.414 -116.221 -619.37 PRESSAVG: 11500 -64.4893 -96.5762 21.4182 -96.5762 46.0445 -46.3453 21.4182 -46.3453 11.1478 GPRESSAVG: 11500 -64.0725 -95.1151 20.7873 -97.7774 45.4023 -45.9235 23.1316 -49.2099 11.0955 ENERGY: 11500 419.9362 1115.6670 479.9316 74.0443 -34193.1238 2005.8897 0.0000 0.0000 6396.0514 -23701.6037 307.4007 -30097.6550 -23674.5379 308.3832 -421.9351 -382.1454 97328.4709 -2.4324 -2.5249 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 PRESSURE: 12000 -346.452 -3.80058 -114.008 -3.80058 -267.342 117.185 -114.008 117.185 -111.872 GPRESSURE: 12000 -235.069 -368.723 -1.24919 144.302 -325.087 -111.807 -25.6919 49.2613 -69.7166 PRESSAVG: 12000 -100.384 -62.2309 -60.9143 -62.2309 126.725 13.7715 -60.9143 13.7715 -4.03702 GPRESSAVG: 12000 -100.684 -63.0104 -60.8689 -62.014 125.993 12.577 -60.6051 15.5006 -2.89738 ENERGY: 12000 409.9352 1077.1117 503.9305 72.4884 -34127.1980 1990.4455 0.0000 0.0000 6371.3076 -23701.9790 306.2115 -30073.2867 -23672.7214 309.6990 -241.8887 -209.9574 97898.9361 7.4346 7.4708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 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 LDB: ============= START OF LOAD BALANCING ============== 106.68 LDB: ============== END OF LOAD BALANCING =============== 106.68 LDB: =============== DONE WITH MIGRATION ================ 106.681 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107.113 LDB: Largest compute 162 load 0.068416 is 17.3% of average load 0.395270 LDB: Average compute 0.018255 is 4.6% of average load 0.395270 LDB: TIME 107.113 LOAD: AVG 0.39527 MAX 0.423996 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 107.114 LOAD: AVG 0.39527 MAX 0.423996 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 107.114 LOAD: AVG 0.39527 MAX 0.42022 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 107.115 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 107.116 PRESSURE: 12500 -23.6955 512.275 107.985 512.275 -302.099 -258.908 107.985 -258.908 -414.916 GPRESSURE: 12500 -92.8895 511.12 -98.6982 479.968 -187.997 -184.922 49.7211 -38.6984 -332.12 PRESSAVG: 12500 -30.2814 120.579 24.6732 120.579 112.891 -42.6538 24.6732 -42.6538 -85.7712 GPRESSAVG: 12500 -29.6538 121.527 24.2413 121.187 113.346 -40.8484 23.8718 -40.2393 -86.8284 ENERGY: 12500 404.5290 1112.8259 496.7267 63.8799 -34118.5834 1883.9802 0.0000 0.0000 6390.3189 -23766.3228 307.1252 -30156.6417 -23738.4895 307.8132 -246.9033 -204.3356 97094.5303 -1.0539 -1.0455 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 PRESSURE: 13000 -6.30732 180.974 265.999 180.974 -66.4194 -63.3856 265.999 -63.3856 -168.543 GPRESSURE: 13000 121.648 90.1876 229.969 1.91445 -140.624 147.952 104.585 -58.2978 -176.26 PRESSAVG: 13000 -21.3049 -65.8012 -80.0949 -65.8012 24.0972 -57.5228 -80.0949 -57.5228 -17.2451 GPRESSAVG: 13000 -21.659 -67.7871 -80.2143 -65.6043 23.5097 -57.9952 -79.6285 -59.5167 -17.2385 ENERGY: 13000 397.8415 1132.5192 509.3792 64.4284 -34137.8184 1938.2103 0.0000 0.0000 6380.2988 -23715.1409 306.6437 -30095.4397 -23686.8340 308.6904 -80.4234 -65.0785 98101.1575 -4.8176 -5.1293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13500 545.368 -198.981 -352.266 -198.981 -627.247 -83.2868 -352.266 -83.2868 -383.518 GPRESSURE: 13500 434.177 -276.45 25.0834 -442.215 -629.598 -0.0398342 -611.306 -174.332 -159.291 PRESSAVG: 13500 63.3842 -25.5947 -49.954 -25.5947 68.3379 -56.9478 -49.954 -56.9478 -158.09 GPRESSAVG: 13500 63.1251 -23.7272 -50.0222 -27.5476 69.3814 -58.4582 -49.633 -55.8979 -157.944 ENERGY: 13500 421.1266 1062.1686 498.7892 70.3048 -34154.4598 1957.4328 0.0000 0.0000 6457.3116 -23687.3261 310.3450 -30144.6377 -23653.9765 309.6227 -155.1324 -118.2375 97840.6312 -8.7892 -8.4793 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 -610.897 19.2309 -84.6791 19.2309 -275.02 -193.777 -84.6791 -193.777 -1018.86 GPRESSURE: 14000 -737.714 -32.1949 110.963 62.4047 -319.823 -133.195 -228.793 -73.8209 -787.292 PRESSAVG: 14000 150.831 25.3215 21.9607 25.3215 -148.979 -4.67331 21.9607 -4.67331 30.7557 GPRESSAVG: 14000 150.732 24.3461 21.0582 27.5564 -148.392 -5.10257 21.8093 -5.15233 29.8842 ENERGY: 14000 386.1998 1082.2941 477.6331 65.8431 -34068.4280 1826.9437 0.0000 0.0000 6527.5771 -23701.9370 313.7220 -30229.5141 -23672.7191 309.3459 -634.9271 -614.9429 97589.7760 10.8690 10.7414 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 ============== 123.82 LDB: ============== END OF LOAD BALANCING =============== 123.82 LDB: =============== DONE WITH MIGRATION ================ 123.821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 124.25 LDB: Largest compute 149 load 0.068427 is 17.4% of average load 0.393546 LDB: Average compute 0.018173 is 4.6% of average load 0.393546 LDB: TIME 124.251 LOAD: AVG 0.393546 MAX 0.414829 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 124.251 LOAD: AVG 0.393546 MAX 0.414829 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 124.251 LOAD: AVG 0.393546 MAX 0.414829 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 124.252 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 124.253 PRESSURE: 14500 544.701 -638.216 117.982 -638.216 619.542 -278.816 117.982 -278.816 165.975 GPRESSURE: 14500 652.995 -704.42 -17.3832 -539.204 560.403 -304.772 166.397 -185.895 214.729 PRESSAVG: 14500 31.3647 -98.9979 18.0624 -98.9979 1.13312 -121.868 18.0624 -121.868 -8.07244 GPRESSAVG: 14500 31.9241 -98.1896 16.8411 -101.398 -0.875985 -121.233 18.9488 -122.712 -6.24381 ENERGY: 14500 377.6468 1098.5116 489.9096 69.6201 -34063.3350 1960.2107 0.0000 0.0000 6510.3166 -23557.1196 312.8924 -30067.4362 -23527.4299 311.7837 443.4056 476.0424 97499.8746 8.1418 8.2681 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 310.42 58.5146 119.665 58.5146 -329.771 -101.855 119.665 -101.855 -2.53416 GPRESSURE: 15000 353.415 39.0905 133.607 -76.2871 -315.708 -180.058 7.98757 -213.492 17.0336 PRESSAVG: 15000 59.3607 -18.0891 -4.32462 -18.0891 -177.851 -102.831 -4.32462 -102.831 110.107 GPRESSAVG: 15000 59.4059 -20.099 -2.47197 -15.5735 -177.266 -104.69 -5.10806 -103.867 108.114 TIMING: 15000 CPU: 130.383, 0.0085533/step Wall: 130.52, 0.00856216/step, 0.202162 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 414.5329 1087.4664 476.7124 65.2591 -34232.6502 1999.0276 0.0000 0.0000 6560.3859 -23629.2659 315.2988 -30189.6518 -23600.5181 310.6884 -7.2950 18.2467 97541.7277 -2.7943 -3.2485 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 -494.144 -156.062 92.5145 -156.062 -539.627 257.533 92.5145 257.533 -308.254 GPRESSURE: 15500 -378.921 -48.0347 -91.0858 -361.659 -526.104 -148.419 309.458 461.555 -335.241 PRESSAVG: 15500 95.2747 -27.3341 193.807 -27.3341 -105.624 -30.561 193.807 -30.561 21.2373 GPRESSAVG: 15500 94.0881 -26.9002 192.818 -29.1084 -103.913 -29.9635 192.834 -29.5497 21.7836 ENERGY: 15500 417.8606 1079.3712 480.0244 74.3880 -34044.9106 1949.3664 0.0000 0.0000 6381.1911 -23662.7088 306.6865 -30043.8999 -23632.6906 307.9219 -447.3417 -413.4220 98325.4742 3.6294 3.9864 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 611.497 -373.496 -471.418 -373.496 548.466 1.93308 -471.418 1.93308 443.3 GPRESSURE: 16000 794.688 -472.666 -619.963 -14.4382 464.719 -109.119 -482.599 84.4922 422.655 PRESSAVG: 16000 166.91 -93.532 24.0123 -93.532 -113.881 -7.54969 24.0123 -7.54969 -21.2825 GPRESSAVG: 16000 168.781 -92.7345 22.24 -93.1693 -115.433 -8.47539 25.0436 -4.80558 -21.4133 ENERGY: 16000 395.3033 1132.5937 485.8386 70.9370 -34212.5511 2080.2196 0.0000 0.0000 6435.5918 -23612.0670 309.3011 -30047.6588 -23583.5053 309.8510 534.4211 560.6873 98011.7523 10.5822 10.6450 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 ============== 140.951 LDB: ============== END OF LOAD BALANCING =============== 140.952 LDB: =============== DONE WITH MIGRATION ================ 140.953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.384 LDB: Largest compute 149 load 0.065647 is 16.7% of average load 0.392451 LDB: Average compute 0.018114 is 4.6% of average load 0.392451 LDB: TIME 141.385 LOAD: AVG 0.392451 MAX 0.422534 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 141.385 LOAD: AVG 0.392451 MAX 0.422534 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 141.385 LOAD: AVG 0.392451 MAX 0.416276 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 141.386 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 141.387 PRESSURE: 16500 -1121.13 -377.741 -351.581 -377.741 127.559 224.213 -351.581 224.213 241.684 GPRESSURE: 16500 -1034.11 -293.707 -225.582 -355.195 277.082 392.247 -216.301 255.612 115.851 PRESSAVG: 16500 -159.503 -160.304 43.1395 -160.304 -24.4872 81.299 43.1395 81.299 208.421 GPRESSAVG: 16500 -160.524 -160.765 46.175 -158.895 -24.5771 83.1258 40.8253 79.1379 208.972 ENERGY: 16500 436.4552 1132.7614 486.2035 64.8936 -33908.6005 1967.9861 0.0000 0.0000 6391.0912 -23429.2096 307.1623 -29820.3008 -23399.7264 311.5648 -250.6305 -213.7272 97972.3214 8.1437 7.9570 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 PRESSURE: 17000 -140.809 -449.223 -235.992 -449.223 929.251 213.32 -235.992 213.32 -133.953 GPRESSURE: 17000 -110.415 -489.579 -548.456 -342.625 846.74 40.5968 69.957 163.874 4.30353 PRESSAVG: 17000 -17.9437 10.6481 -29.0561 10.6481 -27.946 19.0525 -29.0561 19.0525 107.895 GPRESSAVG: 17000 -18.9674 10.1213 -32.6332 10.9809 -27.2908 17.3207 -27.3234 19.0804 107.164 ENERGY: 17000 419.1972 1118.3601 525.2585 71.2018 -34046.7327 1937.8695 0.0000 0.0000 6414.3983 -23560.4473 308.2825 -29974.8456 -23533.7593 310.6458 218.1630 246.8760 97483.4036 20.6683 20.3019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES PRESSURE: 17500 -296.217 -70.6242 -241.028 -70.6242 113.317 -374.599 -241.028 -374.599 81.0661 GPRESSURE: 17500 -425.241 -129.299 -219.931 97.6587 343.572 -516.991 -269.055 -395.664 50.4146 PRESSAVG: 17500 -85.339 27.9833 52.253 27.9833 -25.3512 -28.264 52.253 -28.264 133.058 GPRESSAVG: 17500 -84.3289 28.1251 52.5356 28.1455 -26.3057 -26.6795 51.2656 -27.9045 132.419 ENERGY: 17500 402.1336 1141.1051 492.9341 79.5595 -34092.9656 1966.5614 0.0000 0.0000 6428.4387 -23582.2333 308.9573 -30010.6721 -23552.8174 311.1419 -33.9446 -10.4182 97604.5907 7.4559 7.2614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18000 994.233 141.14 733.083 141.14 282.276 130.862 733.083 130.862 609.481 GPRESSURE: 18000 937.854 347.813 644.998 -172.123 237.737 145.229 725.93 264.778 776.943 PRESSAVG: 18000 -58.8696 -21.5698 153.419 -21.5698 -75.787 -92.7946 153.419 -92.7946 162.794 GPRESSAVG: 18000 -58.8854 -20.7055 153.641 -23.596 -76.204 -91.9703 152.814 -91.4872 163.522 ENERGY: 18000 425.6937 1145.6252 519.4097 73.4080 -34194.3809 1966.2943 0.0000 0.0000 6481.6280 -23582.3221 311.5136 -30063.9501 -23550.4430 311.1422 628.6636 650.8447 96950.3673 9.3790 9.4774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 158.167 LDB: ============== END OF LOAD BALANCING =============== 158.168 LDB: =============== DONE WITH MIGRATION ================ 158.168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 158.596 LDB: Largest compute 149 load 0.068188 is 17.3% of average load 0.393658 LDB: Average compute 0.018170 is 4.6% of average load 0.393658 LDB: TIME 158.596 LOAD: AVG 0.393658 MAX 0.416203 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 158.597 LOAD: AVG 0.393658 MAX 0.416203 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 158.597 LOAD: AVG 0.393658 MAX 0.416203 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 158.597 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 158.598 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES PRESSURE: 18500 813.886 -608.889 -383.123 -608.889 764.142 -272.054 -383.123 -272.054 -274.827 GPRESSURE: 18500 774.786 -259.189 -22.7251 -767.99 775.892 -159.293 -488.243 -343.465 -215.43 PRESSAVG: 18500 -229.741 -23.8799 151.188 -23.8799 175.038 -47.0068 151.188 -47.0068 56.9852 GPRESSAVG: 18500 -229.123 -24.0265 150.171 -24.1657 174.479 -47.6209 152.236 -47.255 56.9442 ENERGY: 18500 415.7588 1147.9724 499.3184 82.6316 -34309.0768 2107.2865 0.0000 0.0000 6463.1466 -23592.9626 310.6254 -30056.1092 -23567.6013 311.8615 434.4005 445.0824 96838.7189 0.7605 0.7668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19000 654.424 259.566 -527.666 259.566 -575.643 487.97 -527.666 487.97 -995.378 GPRESSURE: 19000 646.007 339.527 -563.332 232.461 -445.826 369.933 -406.561 538.661 -1030.98 PRESSAVG: 19000 68.2236 -3.30876 -58.0542 -3.30876 -127.645 67.3468 -58.0542 67.3468 51.3887 GPRESSAVG: 19000 67.6154 -3.00969 -57.8535 -1.73166 -128.22 66.539 -58.9654 68.4441 52.4687 ENERGY: 19000 396.4155 1149.4149 483.3091 70.1239 -34070.9106 1803.8609 0.0000 0.0000 6523.4481 -23644.3381 313.5236 -30167.7862 -23614.5327 309.4198 -305.5323 -276.9320 97333.7362 -2.6776 -2.7120 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 -381.717 -170.57 221.307 -170.57 -166.848 523.143 221.307 523.143 201.221 GPRESSURE: 19500 -368.975 -300.343 310.454 -22.0515 -311.609 512.418 289.719 601.522 402.876 PRESSAVG: 19500 58.3248 58.8183 -43.877 58.8183 -65.1853 31.1151 -43.877 31.1151 13.8219 GPRESSAVG: 19500 56.9339 58.7342 -41.9286 57.9388 -64.3959 31.4781 -42.6552 30.8002 14.3753 ENERGY: 19500 417.5373 1103.7999 486.4554 64.8279 -34335.6685 2069.8029 0.0000 0.0000 6548.6568 -23644.5882 314.7351 -30193.2450 -23615.0268 308.3496 -115.7813 -92.5693 97471.5684 2.3205 2.3045 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 33.2415 7.63292 134.981 7.63292 -937.171 -583.892 134.981 -583.892 -710.065 GPRESSURE: 20000 65.848 72.3843 -71.6811 -114.65 -974.726 -425.906 395.286 -516.885 -633.287 PRESSAVG: 20000 1.05764 -62.6928 -70.3018 -62.6928 18.1223 34.9061 -70.3018 34.9061 2.23619 GPRESSAVG: 20000 1.55129 -61.7557 -70.0243 -62.2696 18.6095 36.82 -71.582 32.1523 2.17565 TIMING: 20000 CPU: 173.303, 0.00858389/step Wall: 173.488, 0.00859357/step, 0.190968 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 382.2470 1112.0921 491.7531 78.9849 -34011.4049 1799.1443 0.0000 0.0000 6437.5842 -23709.5994 309.3969 -30147.1836 -23679.4096 308.6808 -537.9981 -514.0548 97793.6017 7.1387 7.4455 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 ============== 175.376 LDB: ============== END OF LOAD BALANCING =============== 175.376 LDB: =============== DONE WITH MIGRATION ================ 175.377 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 175.811 LDB: Largest compute 149 load 0.067587 is 17.3% of average load 0.389927 LDB: Average compute 0.017982 is 4.6% of average load 0.389927 LDB: TIME 175.812 LOAD: AVG 0.389927 MAX 0.424979 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 175.812 LOAD: AVG 0.389927 MAX 0.424979 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 175.812 LOAD: AVG 0.389927 MAX 0.413262 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 175.813 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 175.814 PRESSURE: 20500 87.1556 293.957 223.466 293.957 -156.323 189.554 223.466 189.554 44.2122 GPRESSURE: 20500 -128.32 298.971 363.288 99.5677 155.573 133.523 258.599 138.584 21.3674 PRESSAVG: 20500 -6.02203 -52.2697 -9.39847 -52.2697 -19.2624 -62.6098 -9.39847 -62.6098 -17.0986 GPRESSAVG: 20500 -6.03321 -53.5977 -10.8009 -54.2386 -19.029 -62.4703 -9.65459 -62.338 -16.5252 ENERGY: 20500 399.8869 1162.6723 461.1616 67.8612 -34245.9135 2034.8068 0.0000 0.0000 6473.6145 -23645.9102 311.1285 -30119.5247 -23618.6199 308.0024 -8.3184 16.2067 98456.7910 -14.1277 -13.8625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21000 -190.82 -291.114 -46.1934 -291.114 -511.36 -179.987 -46.1934 -179.987 -822.101 GPRESSURE: 21000 -47.997 -308.766 5.6144 -552.31 -486.338 -342.237 -119.824 -299.066 -901.814 PRESSAVG: 21000 120.93 74.0682 59.4223 74.0682 5.34303 -51.831 59.4223 -51.831 -87.8036 GPRESSAVG: 21000 122.232 74.5621 58.9301 75.0447 5.38399 -53.8025 60.9153 -50.4326 -87.4535 ENERGY: 21000 413.3143 1122.5642 497.0924 71.4665 -33997.3932 1885.9711 0.0000 0.0000 6377.3606 -23629.6239 306.5024 -30006.9846 -23598.6221 309.1521 -508.0934 -478.7162 98179.8830 12.8231 13.3875 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 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: 21500 -1017.04 446.662 -540.126 446.662 -358.237 -201.993 -540.126 -201.993 -898.365 GPRESSURE: 21500 -917.271 570.594 -462.068 217.321 -417.102 -10.424 -574.851 -266.952 -856.294 PRESSAVG: 21500 -104.666 32.3645 111.111 32.3645 6.02177 6.7069 111.111 6.7069 114.984 GPRESSAVG: 21500 -105.501 31.1357 113.05 32.6249 7.03151 7.2087 111.496 6.48119 114.939 ENERGY: 21500 409.3667 1067.3868 507.3941 69.3439 -33860.9107 1797.0870 0.0000 0.0000 6430.0886 -23580.2435 309.0366 -30010.3321 -23551.0379 309.6458 -757.8819 -730.2220 98243.9200 5.4466 5.4899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 PRESSURE: 22000 -739.96 -491.135 412.084 -491.135 -255.826 -576.767 412.084 -576.767 -207.923 GPRESSURE: 22000 -733.674 -396.003 206.766 -559.973 -121.155 -416.934 513.511 -619.095 -268.831 PRESSAVG: 22000 74.4009 -44.899 101.478 -44.899 -27.2865 -0.523684 101.478 -0.523684 -17.4449 GPRESSAVG: 22000 75.1405 -44.1423 103.499 -44.7258 -27.6743 0.417951 99.4363 -0.30166 -17.7641 ENERGY: 22000 426.5885 1128.7510 500.2468 56.6409 -34174.7742 1993.5505 0.0000 0.0000 6373.5405 -23695.4559 306.3188 -30068.9964 -23668.6115 308.2297 -401.2361 -374.5532 97613.9080 9.8898 9.9007 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 ============== 192.535 LDB: ============== END OF LOAD BALANCING =============== 192.535 LDB: =============== DONE WITH MIGRATION ================ 192.536 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 192.965 LDB: Largest compute 123 load 0.066751 is 17.0% of average load 0.391509 LDB: Average compute 0.018044 is 4.6% of average load 0.391509 LDB: TIME 192.965 LOAD: AVG 0.391509 MAX 0.419524 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 192.965 LOAD: AVG 0.391509 MAX 0.419524 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 192.965 LOAD: AVG 0.391509 MAX 0.414622 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 192.966 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 192.967 PRESSURE: 22500 133.334 49.9872 226.862 49.9872 -213.303 -23.8835 226.862 -23.8835 -29.6928 GPRESSURE: 22500 185.164 -39.8981 106.233 -175.98 -275.931 -24.0367 305.287 -244.515 54.8277 PRESSAVG: 22500 -12.3641 -5.71842 72.2228 -5.71842 -12.0184 -46.651 72.2228 -46.651 12.652 GPRESSAVG: 22500 -12.4314 -5.8823 68.9027 -5.73422 -10.8416 -46.8218 73.6947 -45.8848 11.4755 ENERGY: 22500 394.8979 1061.9499 484.3567 78.8660 -34029.9193 1930.5080 0.0000 0.0000 6461.3134 -23618.0274 310.5373 -30079.3407 -23589.9728 308.9417 -36.5538 -11.9798 97610.6075 -3.9102 -3.9325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23000 170.325 -252.881 -459.84 -252.881 -400.188 -101.106 -459.84 -101.106 -858.48 GPRESSURE: 23000 190.652 -99.6937 -361.739 -189.092 -464.041 -239.838 -424.627 -32.6693 -739.975 PRESSAVG: 23000 72.8755 38.5382 -15.7219 38.5382 -65.9683 -135.28 -15.7219 -135.28 1.08281 GPRESSAVG: 23000 74.6374 37.4475 -15.8995 38.9374 -68.1066 -137.277 -15.1963 -135.872 3.21567 ENERGY: 23000 399.8421 1093.5936 493.5718 79.8721 -34156.7881 1953.6402 0.0000 0.0000 6454.3577 -23681.9107 310.2030 -30136.2684 -23658.2946 308.2338 -362.7809 -337.7880 97586.9817 2.6633 3.2488 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 -153.015 -355.108 46.2937 -355.108 51.1103 -94.9513 46.2937 -94.9513 -770.658 GPRESSURE: 23500 -263.204 -346.536 199.538 -334.217 123.689 -46.0623 198.31 -190.05 -644.504 PRESSAVG: 23500 43.9966 44.089 -27.0307 44.089 -55.8584 -87.2406 -27.0307 -87.2406 12.2956 GPRESSAVG: 23500 43.5324 45.1087 -26.4729 44.6325 -55.9567 -88.1525 -26.7833 -87.5592 12.9436 ENERGY: 23500 426.6120 1131.5558 462.3674 80.2831 -34066.5682 1910.7808 0.0000 0.0000 6433.5917 -23621.3775 309.2050 -30054.9692 -23592.9974 308.4822 -290.8540 -261.3398 97768.3408 0.1446 0.1731 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 195.647 175.18 555.307 175.18 -845.755 -223.805 555.307 -223.805 -58.907 GPRESSURE: 24000 84.6373 136.531 602.289 675.531 -769.109 -503.745 460.242 -369.182 44.5043 PRESSAVG: 24000 138.393 -1.07509 61.4499 -1.07509 -47.0926 -140.098 61.4499 -140.098 -150.682 GPRESSAVG: 24000 137.197 -2.28744 61.6007 -1.74688 -46.2342 -139.479 59.8925 -138.962 -150.535 ENERGY: 24000 408.5781 1111.6658 487.3831 71.2934 -34094.7330 1918.2115 0.0000 0.0000 6492.9473 -23604.6538 312.0577 -30097.6011 -23574.7309 309.3897 -236.3384 -213.3225 98510.5897 -19.7939 -19.8574 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 ============== 209.731 LDB: ============== END OF LOAD BALANCING =============== 209.732 LDB: =============== DONE WITH MIGRATION ================ 209.732 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 210.162 LDB: Largest compute 175 load 0.063884 is 16.3% of average load 0.391003 LDB: Average compute 0.018027 is 4.6% of average load 0.391003 LDB: TIME 210.162 LOAD: AVG 0.391003 MAX 0.42213 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 210.162 LOAD: AVG 0.391003 MAX 0.42213 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 210.162 LOAD: AVG 0.391003 MAX 0.414293 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 210.164 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.164 PRESSURE: 24500 -635.273 10.878 -121.838 10.878 119.691 88.4853 -121.838 88.4853 -779.906 GPRESSURE: 24500 -723.497 87.2801 -386.974 72.4777 214.759 164.841 21.9134 394.634 -721.703 PRESSAVG: 24500 10.0271 -149.141 13.1465 -149.141 -118.247 97.5346 13.1465 97.5346 88.5766 GPRESSAVG: 24500 11.1939 -146.119 11.2686 -153.062 -119.035 99.5828 15.1903 98.1603 88.2436 ENERGY: 24500 402.2913 1044.7655 492.6620 73.5604 -33970.2872 1901.7093 0.0000 0.0000 6446.8131 -23608.4855 309.8404 -30055.2987 -23579.9281 310.5430 -431.8289 -410.1470 98450.0711 -6.5477 -6.5324 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 189.093 219.683 148.971 219.683 -927.948 -348.163 148.971 -348.163 -401.193 GPRESSURE: 25000 332.744 316.979 87.7849 -19.7245 -972.601 -216.144 255.616 -152.123 -394.357 PRESSAVG: 25000 71.9194 -73.7437 22.147 -73.7437 -34.1278 41.702 22.147 41.702 -32.1283 GPRESSAVG: 25000 72.7101 -76.937 24.3669 -70.0399 -33.5305 40.4771 18.0154 40.7803 -32.8164 TIMING: 25000 CPU: 216.221, 0.0085837/step Wall: 216.465, 0.00859528/step, 0.179068 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 424.2795 1046.6119 480.0825 73.0726 -34190.1882 1980.9410 0.0000 0.0000 6383.2514 -23801.9494 306.7856 -30185.2008 -23774.2851 309.1940 -380.0159 -344.7378 97138.1353 1.8878 2.1211 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 -40.2973 296.485 631.025 296.485 -110.423 -709.757 631.025 -709.757 251.557 GPRESSURE: 25500 49.8439 346.722 729.515 428.574 -135.168 -361.899 535.735 -693.871 263.293 PRESSAVG: 25500 141.937 25.9692 113.013 25.9692 60.302 -93.0454 113.013 -93.0454 -186.993 GPRESSAVG: 25500 140.544 28.7658 111.656 23.8736 61.3201 -92.9616 115.475 -92.0981 -187.231 ENERGY: 25500 448.1583 1129.3424 488.2823 67.6703 -34197.4490 1999.3681 0.0000 0.0000 6353.9246 -23710.7030 305.3761 -30064.6276 -23684.6972 307.1185 33.6123 59.3230 97767.1304 5.0820 4.8779 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 1051.86 545.2 735.246 545.2 993.99 331.96 735.246 331.96 -211.366 GPRESSURE: 26000 940.52 396.092 614.599 487.712 1097.84 370.6 834.984 32.3375 -89.2986 PRESSAVG: 26000 29.0566 149.073 2.12873 149.073 44.3198 10.5885 2.12873 10.5885 -66.5656 GPRESSAVG: 26000 29.1279 148.019 3.07205 149.799 44.2514 11.4043 1.97037 9.14331 -65.8586 ENERGY: 26000 414.9646 1094.3089 487.6970 68.4631 -34304.1070 2076.8932 0.0000 0.0000 6366.5037 -23795.2766 305.9807 -30161.7803 -23768.1809 307.1907 611.4944 649.6858 97599.5203 2.2703 2.5069 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 ============== 226.963 LDB: ============== END OF LOAD BALANCING =============== 226.964 LDB: =============== DONE WITH MIGRATION ================ 226.964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 227.397 LDB: Largest compute 123 load 0.066336 is 16.8% of average load 0.394257 LDB: Average compute 0.018200 is 4.6% of average load 0.394257 LDB: TIME 227.397 LOAD: AVG 0.394257 MAX 0.421044 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 227.398 LOAD: AVG 0.394257 MAX 0.421044 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 227.398 LOAD: AVG 0.394257 MAX 0.417656 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 227.398 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 227.399 PRESSURE: 26500 311.172 -283.395 19.7816 -283.395 252.438 240.832 19.7816 240.832 -326.437 GPRESSURE: 26500 356.482 -652.789 -31.5307 -273.065 237.91 285.159 5.48808 239.661 -295.894 PRESSAVG: 26500 149.257 3.79464 -65.8417 3.79464 -41.0211 14.0313 -65.8417 14.0313 -96.6084 GPRESSAVG: 26500 149.653 3.04768 -66.7602 5.08822 -41.9175 11.6712 -65.4407 16.7095 -96.5453 ENERGY: 26500 418.0957 1128.5472 475.9811 80.7020 -34279.1711 2029.6188 0.0000 0.0000 6394.3918 -23751.8344 307.3210 -30146.2262 -23720.1263 308.3852 79.0576 99.4991 97291.5949 3.8758 3.7299 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 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 PRESSURE: 27000 -371.105 -404.56 -283.6 -404.56 222.438 -189.581 -283.6 -189.581 -744.851 GPRESSURE: 27000 -580.446 -349.573 -365.652 -485.138 409.649 -256.384 -289.372 -228.556 -663.397 PRESSAVG: 27000 76.9349 -57.08 -48.5441 -57.08 -218.1 -7.87757 -48.5441 -7.87757 141.025 GPRESSAVG: 27000 75.8858 -55.7032 -47.5959 -59.4462 -216.66 -5.8337 -50.1529 -8.18408 140.434 ENERGY: 27000 438.8392 1083.6594 482.9448 60.9245 -34043.7426 1859.9062 0.0000 0.0000 6339.3200 -23778.1485 304.6742 -30117.4685 -23752.7450 306.6452 -297.8394 -278.0646 97153.3086 -0.0469 -0.1132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 PRESSURE: 27500 569.153 -128.313 239.106 -128.313 566.366 -44.1589 239.106 -44.1589 63.8608 GPRESSURE: 27500 398.518 227.386 660.885 152.986 775.115 -108.655 151.064 103.361 116.217 PRESSAVG: 27500 -113.361 -27.7952 13.9138 -27.7952 42.3559 -24.998 13.9138 -24.998 84.4146 GPRESSAVG: 27500 -112.98 -27.7986 13.0126 -25.378 41.7615 -26.6569 14.8078 -23.7884 84.6914 ENERGY: 27500 434.8381 1125.5540 490.6155 68.1661 -34185.1089 1878.3557 0.0000 0.0000 6459.2209 -23728.3586 310.4367 -30187.5795 -23698.5599 308.3870 399.7932 429.9503 96972.7132 4.4697 4.4908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28000 -282.85 360.39 -160.558 360.39 -433.01 412.755 -160.558 412.755 -297.777 GPRESSURE: 28000 -202.468 480.583 -189.3 430.902 -517.597 362.28 -389.354 545.893 -201.564 PRESSAVG: 28000 -23.6576 -57.052 26.1056 -57.052 59.6941 -126.926 26.1056 -126.926 -24.6058 GPRESSAVG: 28000 -22.2404 -57.7611 24.8854 -57.0626 58.1812 -126.656 27.2289 -127.108 -24.1521 ENERGY: 28000 437.2142 1102.4909 479.9825 71.0075 -34000.0817 1897.6918 0.0000 0.0000 6324.4335 -23687.2613 303.9587 -30011.6948 -23661.7588 308.3677 -337.8788 -307.2097 97271.1185 3.8103 3.9296 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 ============== 244.32 LDB: ============== END OF LOAD BALANCING =============== 244.32 LDB: =============== DONE WITH MIGRATION ================ 244.321 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 244.751 LDB: Largest compute 162 load 0.068617 is 17.4% of average load 0.393677 LDB: Average compute 0.018169 is 4.6% of average load 0.393677 LDB: TIME 244.752 LOAD: AVG 0.393677 MAX 0.421107 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 244.752 LOAD: AVG 0.393677 MAX 0.421107 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 244.752 LOAD: AVG 0.393677 MAX 0.41642 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 244.753 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 244.754 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: 28500 -726.432 388.666 55.9337 388.666 392.959 52.7509 55.9337 52.7509 22.9061 GPRESSURE: 28500 -600.861 500.58 182.362 230.123 313.751 126.902 -148.402 -180.386 10.2318 PRESSAVG: 28500 -137.105 -104.002 -51.926 -104.002 211.099 -25.4834 -51.926 -25.4834 -75.6442 GPRESSAVG: 28500 -137.551 -102.417 -51.6137 -107.177 212.142 -22.9581 -54.4406 -27.2354 -75.8939 ENERGY: 28500 394.2495 1122.3494 471.8392 64.3445 -34169.3018 1920.4357 0.0000 0.0000 6444.0185 -23752.0650 309.7061 -30196.0835 -23725.5657 306.4402 -103.5225 -92.2926 97243.7853 -0.5501 -0.4341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 PRESSURE: 29000 -110.816 311.784 663.735 311.784 162.411 -204.03 663.735 -204.03 -355.551 GPRESSURE: 29000 40.6529 125.237 664.315 185.224 29.0062 -189.518 616.658 -59.4239 -289.542 PRESSAVG: 29000 -0.319685 -27.1086 56.7666 -27.1086 33.0396 -119.542 56.7666 -119.542 -43.8473 GPRESSAVG: 29000 0.0504018 -28.9571 55.4765 -24.9535 33.2279 -120.391 60.1414 -121.051 -44.0984 ENERGY: 29000 417.0124 1127.4756 495.7411 67.7394 -33974.4009 1851.9830 0.0000 0.0000 6362.8977 -23651.5518 305.8073 -30014.4495 -23623.1367 308.2024 -101.3186 -73.2942 97471.9991 -3.7091 -3.6067 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 PRESSURE: 29500 42.1266 2.52892 142.064 2.52892 521.779 280.158 142.064 280.158 141.624 GPRESSURE: 29500 -140.185 67.6308 176.34 -82.8842 656.33 -132.104 351.696 433.333 247.666 PRESSAVG: 29500 22.3433 43.305 49.3578 43.305 90.4454 -109.552 49.3578 -109.552 -85.4788 GPRESSAVG: 29500 22.3048 43.9468 50.4137 43.1768 89.2996 -110.837 47.8915 -108.163 -84.4528 ENERGY: 29500 391.9726 1133.4532 493.3224 71.6068 -34131.1306 1964.4066 0.0000 0.0000 6459.3491 -23617.0199 310.4429 -30076.3689 -23587.6521 307.5957 235.1764 254.6036 97150.0185 9.1033 9.0505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30000 133.777 -163.799 428.437 -163.799 -618.046 246.986 428.437 246.986 203.385 GPRESSURE: 30000 84.1621 167.163 354.48 -264.868 -450.901 305.778 443.62 69.3952 193.132 PRESSAVG: 30000 40.0537 -12.4917 74.1236 -12.4917 49.4321 -28.0833 74.1236 -28.0833 -41.1963 GPRESSAVG: 30000 39.9679 -11.2235 74.7073 -13.2996 50.7838 -28.055 72.6287 -28.6207 -42.2212 TIMING: 30000 CPU: 259.558, 0.00866728/step Wall: 259.839, 0.00867483/step, 0.168677 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 417.1627 1089.1116 472.7957 57.1734 -34029.4003 1872.8886 0.0000 0.0000 6530.6631 -23589.6053 313.8703 -30120.2684 -23559.5300 308.4309 -93.6278 -57.8688 97646.9884 16.0965 16.1768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 261.733 LDB: ============== END OF LOAD BALANCING =============== 261.734 LDB: =============== DONE WITH MIGRATION ================ 261.734 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 262.169 LDB: Largest compute 149 load 0.065843 is 16.7% of average load 0.394187 LDB: Average compute 0.018206 is 4.6% of average load 0.394187 LDB: TIME 262.169 LOAD: AVG 0.394187 MAX 0.427011 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 262.169 LOAD: AVG 0.394187 MAX 0.427011 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 262.17 LOAD: AVG 0.394187 MAX 0.418565 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 262.171 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 262.172 PRESSURE: 30500 887.481 -319.651 100.771 -319.651 690.847 60.145 100.771 60.145 -399.923 GPRESSURE: 30500 1024.06 -166.606 -122.247 -402.593 544.484 -184.586 -6.9405 -44.207 -302.707 PRESSAVG: 30500 68.7957 19.8464 -105.073 19.8464 -34.3877 -98.0397 -105.073 -98.0397 -15.8207 GPRESSAVG: 30500 69.5217 16.7965 -104.882 21.4814 -35.3803 -96.7878 -103.601 -96.6399 -15.6391 ENERGY: 30500 388.3498 1135.2025 488.1380 71.4754 -34111.7205 2015.8223 0.0000 0.0000 6451.8944 -23560.8381 310.0846 -30012.7325 -23535.7534 310.6919 392.8015 421.9442 97530.5937 6.1958 6.1674 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 279.211 284.6 -208.967 284.6 575.831 -211.001 -208.967 -211.001 28.2606 GPRESSURE: 31000 175.876 320.439 -62.934 143.857 570.974 -224.445 -32.9856 -374.153 200.593 PRESSAVG: 31000 -169.698 1.0801 6.19465 1.0801 45.2603 86.1993 6.19465 86.1993 107.281 GPRESSAVG: 31000 -170.629 1.90535 5.85662 -0.908878 45.4802 85.0215 7.04955 87.8923 107.902 ENERGY: 31000 426.6218 1125.3367 485.3361 66.6548 -34114.1168 2044.6751 0.0000 0.0000 6420.5675 -23544.9249 308.5790 -29965.4924 -23517.9599 310.0764 294.4342 315.8145 97607.0487 -5.7190 -5.7491 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 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 PRESSURE: 31500 -131.533 150.669 108.075 150.669 -299.674 34.0037 108.075 34.0037 320.09 GPRESSURE: 31500 177.39 37.4159 145.548 129.375 -512.744 -6.87358 370.705 -67.3705 323.308 PRESSAVG: 31500 -114.339 -45.7443 -45.1034 -45.7443 42.516 -4.19601 -45.1034 -4.19601 97.6289 GPRESSAVG: 31500 -113.632 -44.9095 -45.494 -44.1573 43.8767 -2.63834 -45.8009 -4.062 96.1471 ENERGY: 31500 429.0023 1147.7012 501.4871 83.4330 -34080.6905 1913.5176 0.0000 0.0000 6459.8526 -23545.6967 310.4671 -30005.5493 -23518.9280 312.9945 -37.0389 -4.0153 97707.9375 8.6019 8.7971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 PRESSURE: 32000 824.681 144.969 371.508 144.969 3.91786 182.58 371.508 182.58 350.17 GPRESSURE: 32000 676.107 81.4986 579.143 86.9974 152.837 215.625 285.203 -205.584 378.675 PRESSAVG: 32000 90.4447 102.554 -46.7509 102.554 -14.2408 -79.9912 -46.7509 -79.9912 -46.7821 GPRESSAVG: 32000 90.2138 103.06 -46.7527 101.025 -14.9599 -79.2407 -49.7806 -82.6304 -45.6507 ENERGY: 32000 410.4309 1121.3125 484.2383 70.7166 -33960.5872 1964.3388 0.0000 0.0000 6390.7262 -23518.8238 307.1448 -29909.5500 -23489.9301 312.3617 392.9230 402.5394 98145.2894 9.8073 9.8677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 279.804 LDB: ============== END OF LOAD BALANCING =============== 279.804 LDB: =============== DONE WITH MIGRATION ================ 279.805 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 280.258 LDB: Largest compute 123 load 0.067538 is 17.2% of average load 0.392629 LDB: Average compute 0.018128 is 4.6% of average load 0.392629 LDB: TIME 280.259 LOAD: AVG 0.392629 MAX 0.434009 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 280.259 LOAD: AVG 0.392629 MAX 0.434009 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 280.259 LOAD: AVG 0.392629 MAX 0.417071 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 280.26 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 280.261 PRESSURE: 32500 -650.15 -118.662 -172.656 -118.662 263.672 218.178 -172.656 218.178 385.953 GPRESSURE: 32500 -578.011 27.795 -184.78 31.4038 365 -126.441 -244.759 420.131 256.821 PRESSAVG: 32500 44.3911 -18.3194 -38.5734 -18.3194 -59.0854 -35.9033 -38.5734 -35.9033 -1.31175 GPRESSAVG: 32500 42.8945 -16.8404 -39.6515 -16.3117 -57.5314 -35.6483 -35.9637 -35.0392 -0.67049 ENERGY: 32500 392.4067 1124.8310 472.7011 72.4488 -34086.8237 1976.8879 0.0000 0.0000 6439.5962 -23607.9521 309.4935 -30047.5483 -23581.2935 310.2425 -0.1747 14.6036 98548.0035 -5.3354 -5.1024 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 588.721 87.6717 359.938 87.6717 -1187.82 54.7581 359.938 54.7581 869.571 GPRESSURE: 33000 638.077 115.598 222.624 234.568 -1104.6 169.949 121.575 187.362 812.244 PRESSAVG: 33000 42.9913 -23.284 58.5574 -23.284 -28.8498 55.6792 58.5574 55.6792 -7.9158 GPRESSAVG: 33000 44.7454 -24.7029 58.8268 -25.4987 -29.7416 54.1109 57.3746 58.5813 -7.78108 ENERGY: 33000 408.0676 1132.7470 495.3018 77.2737 -34222.9753 1988.5293 0.0000 0.0000 6477.4225 -23643.6334 311.3115 -30121.0559 -23615.7743 308.7479 90.1587 115.2397 97696.8925 2.0752 2.4076 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 -31.7107 -193.45 345.471 -193.45 -314.111 285.479 345.471 285.479 -93.5301 GPRESSURE: 33500 167.145 -6.35826 360.428 8.63746 -313.793 98.8782 273.375 285.13 -205.077 PRESSAVG: 33500 32.7096 43.3772 34.2735 43.3772 -43.488 16.8805 34.2735 16.8805 42.7162 GPRESSAVG: 33500 32.9173 44.3812 31.6584 43.0362 -42.4097 17.0322 37.2127 15.3962 42.5943 ENERGY: 33500 421.1643 1148.7781 477.7586 88.5879 -34301.8673 1985.3559 0.0000 0.0000 6459.1904 -23721.0321 310.4353 -30180.2225 -23690.8960 310.5824 -146.4507 -117.2417 97665.2376 10.6459 11.0339 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 100.494 -443.358 115.922 -443.358 98.5299 2.29589 115.922 2.29589 87.6508 GPRESSURE: 34000 69.6724 -373.137 75.3153 -397.337 44.9522 99.5223 242.11 271.234 270.188 PRESSAVG: 34000 147.299 31.7636 74.4818 31.7636 -38.8951 135.792 74.4818 135.792 -135.104 GPRESSAVG: 34000 145.911 32.0696 76.9595 32.7432 -39.8217 135.938 74.0101 136.332 -132.962 ENERGY: 34000 405.0629 1132.7403 472.7676 68.4787 -34060.6462 1954.7617 0.0000 0.0000 6397.5291 -23629.3059 307.4718 -30026.8350 -23596.5086 308.4858 95.5581 128.2710 97891.2157 -8.9001 -8.9577 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 ============== 297.282 LDB: ============== END OF LOAD BALANCING =============== 297.283 LDB: =============== DONE WITH MIGRATION ================ 297.283 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 297.721 LDB: Largest compute 149 load 0.069059 is 17.5% of average load 0.393768 LDB: Average compute 0.018191 is 4.6% of average load 0.393768 LDB: TIME 297.721 LOAD: AVG 0.393768 MAX 0.417775 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 297.721 LOAD: AVG 0.393768 MAX 0.417775 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 297.721 LOAD: AVG 0.393768 MAX 0.417775 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 297.722 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 297.723 PRESSURE: 34500 523.578 258.659 776.508 258.659 219.848 529.066 776.508 529.066 -880.246 GPRESSURE: 34500 501.943 419.383 704.573 322.006 305.479 558.065 776.671 400.884 -835.741 PRESSAVG: 34500 22.3451 57.9681 -64.468 57.9681 102.248 -8.26956 -64.468 -8.26956 -139.167 GPRESSAVG: 34500 23.5103 56.5883 -65.4276 57.7656 101.992 -8.55882 -64.2702 -10.9555 -139.944 ENERGY: 34500 435.9777 1102.0043 503.9855 65.5259 -34226.7030 1993.5671 0.0000 0.0000 6536.6363 -23589.0061 314.1574 -30125.6424 -23558.6963 311.1399 -45.6067 -9.4397 97309.4222 -4.8579 -4.8140 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 0.234783 -97.4468 229.472 -97.4468 -120.716 90.1437 229.472 90.1437 113.141 GPRESSURE: 35000 -28.9339 -22.9145 185.594 -484.166 -144.776 -5.95078 304.551 43.8772 249.556 PRESSAVG: 35000 -44.1404 47.0252 -39.5002 47.0252 78.1094 108.789 -39.5002 108.789 -32.9362 GPRESSAVG: 35000 -45.5169 47.0247 -40.7038 47.8643 78.0733 107.425 -39.6854 111.339 -31.3541 TIMING: 35000 CPU: 303.793, 0.00884706/step Wall: 304.124, 0.00885696/step, 0.159917 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35000 429.8595 1109.0103 488.5312 72.8574 -34027.5098 1916.2800 0.0000 0.0000 6502.2663 -23508.7051 312.5055 -30010.9714 -23479.4469 310.4337 -2.4467 25.2822 96699.8216 0.3443 0.4008 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 PRESSURE: 35500 -192.055 310.638 179.074 310.638 -31.5173 -75.3793 179.074 -75.3793 -888.148 GPRESSURE: 35500 -42.7503 277.417 147.422 432.073 -114.035 -115.538 352.58 -217.085 -864.98 PRESSAVG: 35500 -34.3039 -24.7977 7.44072 -24.7977 25.5308 46.1172 7.44072 46.1172 23.8777 GPRESSAVG: 35500 -33.2048 -24.8701 8.74255 -23.8189 26.224 48.3416 6.15676 43.0251 22.3588 ENERGY: 35500 422.0661 1115.8982 500.1695 71.7442 -33930.9603 1843.4936 0.0000 0.0000 6398.4876 -23579.1010 307.5178 -29977.5887 -23552.4440 310.8734 -370.5734 -340.5886 97052.8260 5.0349 5.1260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 -245.963 -64.5667 -203.245 -64.5667 819.641 662.647 -203.245 662.647 74.6427 GPRESSURE: 36000 -150.386 -32.6149 -24.0148 -123.6 872.194 503.921 -360.87 738.885 3.28444 PRESSAVG: 36000 142.015 71.2245 62.5003 71.2245 32.1986 110.689 62.5003 110.689 -138.386 GPRESSAVG: 36000 141.861 72.0709 61.5461 70.697 31.9206 111.58 64.2449 110.653 -138.161 ENERGY: 36000 390.9019 1140.2152 481.4003 62.0187 -34022.9587 1898.0145 0.0000 0.0000 6609.9844 -23440.4237 317.6826 -30050.4081 -23410.5460 310.5028 216.1069 241.6973 97591.9600 11.9425 11.8736 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 ============== 314.806 LDB: ============== END OF LOAD BALANCING =============== 314.807 LDB: =============== DONE WITH MIGRATION ================ 314.808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 315.242 LDB: Largest compute 149 load 0.064667 is 16.5% of average load 0.393092 LDB: Average compute 0.018145 is 4.6% of average load 0.393092 LDB: TIME 315.242 LOAD: AVG 0.393092 MAX 0.432425 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 315.242 LOAD: AVG 0.393092 MAX 0.432425 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 315.243 LOAD: AVG 0.393092 MAX 0.416744 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 315.244 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 315.244 PRESSURE: 36500 -143.379 -594.668 -335.552 -594.668 -637.937 -109.118 -335.552 -109.118 -397.037 GPRESSURE: 36500 -93.5082 -580.75 -378.666 -555.687 -637.462 -167.936 -194.964 -38.8559 -356.541 PRESSAVG: 36500 42.8779 -64.7323 -3.11838 -64.7323 40.5807 8.83439 -3.11838 8.83439 -105.304 GPRESSAVG: 36500 42.2572 -66.7273 -2.38231 -62.942 40.1625 6.80449 -3.74866 9.46238 -104.632 ENERGY: 36500 449.9992 1143.4100 478.2103 68.1768 -33783.8832 1761.5445 0.0000 0.0000 6407.2948 -23475.2477 307.9411 -29882.5425 -23450.0358 312.2356 -392.7844 -362.5035 97973.8506 -7.2819 -7.4040 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 -509.518 6.28898 -13.9793 6.28898 -493.28 -189.494 -13.9793 -189.494 -188.178 GPRESSURE: 37000 -634.052 224.503 -245.313 -201.341 -402.049 -13.7305 116.97 -215.669 -61.2795 PRESSAVG: 37000 -118.855 25.1319 12.9629 25.1319 -3.73497 36.0809 12.9629 36.0809 145.084 GPRESSAVG: 37000 -118.046 26.4777 12.9719 24.4939 -4.36608 38.2711 12.7806 34.3982 144 ENERGY: 37000 415.7075 1087.5466 502.6902 76.4698 -33831.1926 1797.4448 0.0000 0.0000 6495.4280 -23455.9056 312.1769 -29951.3337 -23424.1955 312.6007 -396.9919 -365.7933 97920.5817 7.4981 7.1960 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 PRESSURE: 37500 -219.176 272.846 -11.0243 272.846 -80.6078 230.157 -11.0243 230.157 -1217.45 GPRESSURE: 37500 -409.511 230.619 -105.165 17.1514 -22.8153 213.079 -293.62 250.585 -1024.12 PRESSAVG: 37500 19.4133 -39.2518 -57.6402 -39.2518 -14.5798 85.2618 -57.6402 85.2618 -20.4014 GPRESSAVG: 37500 19.0665 -40.0425 -59.1411 -38.6352 -15.6225 83.235 -58.8825 85.5644 -18.9014 ENERGY: 37500 444.5537 1102.3975 490.6113 64.1916 -33877.9719 1884.1710 0.0000 0.0000 6502.2731 -23389.7736 312.5059 -29892.0468 -23359.9275 313.3903 -505.7456 -485.4808 97771.8098 -5.1893 -5.1525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38000 -931.884 35.1839 202.793 35.1839 -406.893 171.897 202.793 171.897 -1248.95 GPRESSURE: 38000 -801.202 31.1659 160.57 -25.3035 -493.671 232.658 159.694 -33.0128 -1225.05 PRESSAVG: 38000 -1.08118 67.0493 -29.0806 67.0493 -12.1931 37.7598 -29.0806 37.7598 40.8597 GPRESSAVG: 38000 -0.60927 66.4841 -26.3815 66.2408 -11.1928 38.2227 -28.5525 40.2012 39.1129 ENERGY: 38000 448.2551 1149.9194 489.5725 75.3577 -33831.4318 1797.8418 0.0000 0.0000 6448.2054 -23422.2799 309.9073 -29870.4852 -23395.4184 313.2239 -862.5742 -839.9756 97515.7014 9.1951 9.1036 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 ============== 332.248 LDB: ============== END OF LOAD BALANCING =============== 332.249 LDB: =============== DONE WITH MIGRATION ================ 332.249 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 332.679 LDB: Largest compute 149 load 0.067190 is 17.0% of average load 0.394688 LDB: Average compute 0.018226 is 4.6% of average load 0.394688 LDB: TIME 332.68 LOAD: AVG 0.394688 MAX 0.416831 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 332.68 LOAD: AVG 0.394688 MAX 0.416831 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 332.68 LOAD: AVG 0.394688 MAX 0.416831 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 332.681 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 332.682 PRESSURE: 38500 -40.7059 61.6676 -189.387 61.6676 -805.883 -388.393 -189.387 -388.393 70.4986 GPRESSURE: 38500 -11.2317 -96.7287 -291.465 11.483 -795.565 -337.64 -207.528 -442.82 122.62 PRESSAVG: 38500 51.3699 -50.4859 -124.966 -50.4859 3.11582 -78.7861 -124.966 -78.7861 -20.3266 GPRESSAVG: 38500 49.6596 -51.3725 -127.214 -51.322 4.18266 -79.5444 -124.941 -79.0809 -20.3074 ENERGY: 38500 425.1519 1149.2476 456.9399 66.7266 -33950.3541 1947.7084 0.0000 0.0000 6452.4066 -23452.1731 310.1092 -29904.5797 -23422.8569 314.1572 -258.6969 -228.0590 98043.7607 11.3864 11.1783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39000 928.966 101.876 -164.932 101.876 129.439 -0.589001 -164.932 -0.589001 -125.289 GPRESSURE: 39000 992.193 -13.7711 -319.117 19.6682 110.454 -76.9469 -44.6653 53.0081 -73.7239 PRESSAVG: 39000 90.9241 -129.564 -39.8484 -129.564 -134.312 -71.5361 -39.8484 -71.5361 58.6654 GPRESSAVG: 39000 91.3503 -129.763 -39.8052 -126.808 -135.458 -69.474 -40.4469 -72.8976 59.2276 ENERGY: 39000 428.6404 1101.4811 466.2052 70.1908 -34082.8924 2011.8545 0.0000 0.0000 6482.4896 -23522.0309 311.5551 -30004.5205 -23489.8085 312.2378 311.0389 342.9743 97586.9916 5.0925 5.0400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39500 -277.014 151.866 -50.6141 151.866 76.5048 -261.318 -50.6141 -261.318 -124.915 GPRESSURE: 39500 -281.63 205.782 -82.3675 118.578 198.39 -273.925 -45.1528 -95.8655 -158.365 PRESSAVG: 39500 -106.69 -87.3654 -76.2318 -87.3654 -19.0603 -180.104 -76.2318 -180.104 133.838 GPRESSAVG: 39500 -106.39 -88.8017 -75.7322 -87.6375 -19.4533 -181.474 -76.5477 -180.379 133.509 ENERGY: 39500 396.1996 1102.8607 463.4691 72.0694 -34059.6772 1899.8768 0.0000 0.0000 6492.3354 -23632.8661 312.0283 -30125.2015 -23601.1908 311.9044 -108.4747 -80.5350 98167.5008 2.6959 2.5555 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 -534.057 -384.535 237.408 -384.535 -492.792 21.3819 237.408 21.3819 -194.976 GPRESSURE: 40000 -620.969 -178.97 73.4971 -263.343 -275.477 -131.073 184.509 -85.2521 -252.967 PRESSAVG: 40000 -101.032 114.807 -80.6205 114.807 124.586 -35.517 -80.6205 -35.517 -11.2563 GPRESSAVG: 40000 -101.109 116.979 -79.9428 113.869 124.104 -33.8646 -80.8796 -33.7307 -10.1099 TIMING: 40000 CPU: 347.232, 0.00868788/step Wall: 347.622, 0.00869966/step, 0.144994 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 380.7622 1122.6438 475.0969 63.8560 -33978.6069 1882.5744 0.0000 0.0000 6398.9834 -23654.6903 307.5417 -30053.6737 -23625.6344 307.8427 -407.2749 -383.1380 97618.6492 4.0991 4.2953 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 ============== 349.52 LDB: ============== END OF LOAD BALANCING =============== 349.52 LDB: =============== DONE WITH MIGRATION ================ 349.521 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 349.958 LDB: Largest compute 162 load 0.067163 is 17.1% of average load 0.393600 LDB: Average compute 0.018169 is 4.6% of average load 0.393600 LDB: TIME 349.959 LOAD: AVG 0.3936 MAX 0.417836 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 349.959 LOAD: AVG 0.3936 MAX 0.417836 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 349.959 LOAD: AVG 0.3936 MAX 0.417836 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 349.96 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 349.961 PRESSURE: 40500 179.025 277.465 -359.598 277.465 -389.777 -172.853 -359.598 -172.853 307.14 GPRESSURE: 40500 362.496 304.053 -415.921 298.453 -540.145 -70.6064 -207.123 -134.862 359.052 PRESSAVG: 40500 98.4275 3.19555 -40.692 3.19555 -183.02 -86.1955 -40.692 -86.1955 73.5427 GPRESSAVG: 40500 98.9703 1.87531 -39.0212 4.7679 -182.966 -86.3052 -41.2609 -85.7118 72.5364 ENERGY: 40500 404.6352 1100.9756 475.4211 78.4757 -34052.5019 1897.8713 0.0000 0.0000 6450.5742 -23644.5487 310.0212 -30095.1229 -23612.4897 309.6020 32.1292 60.4680 97524.3639 -3.6834 -3.8198 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 270.515 261.865 -297.879 261.865 -484.021 617.984 -297.879 617.984 -157.954 GPRESSURE: 41000 265.43 479.38 -239.741 166.261 -383.784 635.032 -440.101 528.669 -165.126 PRESSAVG: 41000 165.271 4.77595 -21.1772 4.77595 -192.558 114.694 -21.1772 114.694 44.4723 GPRESSAVG: 41000 164.157 5.67051 -24.7541 4.55839 -191.786 112.91 -19.5149 113.035 44.2799 ENERGY: 41000 408.3645 1139.4403 472.6250 81.3934 -34075.2529 1876.4478 0.0000 0.0000 6520.1013 -23576.8806 313.3627 -30096.9819 -23553.8886 311.2124 -123.8200 -94.4932 96825.4565 5.7286 5.5502 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 -653.587 196.377 -8.40375 196.377 726.825 259.533 -8.40375 259.533 510.956 GPRESSURE: 41500 -538.287 197.96 118.086 72.8896 656.444 119.711 19.1647 298.591 556.566 PRESSAVG: 41500 -137.506 22.6741 -48.4703 22.6741 12.9342 12.0193 -48.4703 12.0193 104.221 GPRESSAVG: 41500 -136.593 21.339 -46.4362 23.9163 11.7 12.1576 -51.2442 11.7838 105.083 ENERGY: 41500 406.7133 1123.9578 497.8744 82.7373 -34159.7737 1951.1216 0.0000 0.0000 6493.5709 -23603.7983 312.0876 -30097.3692 -23577.3670 310.3313 194.7314 224.9075 97110.3631 -6.7835 -6.6034 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 170.012 374.405 62.0239 374.405 -159.777 463.39 62.0239 463.39 -219.468 GPRESSURE: 42000 148.102 338.571 -37.9464 579.987 41.5312 345.48 20.9649 393.571 -303.835 PRESSAVG: 42000 -3.44583 -51.6948 46.4091 -51.6948 17.3801 11.4894 46.4091 11.4894 10.9382 GPRESSAVG: 42000 -3.42384 -51.4656 47.1966 -51.8579 18.6806 11.6771 47.15 12.2124 10.179 ENERGY: 42000 411.6103 1054.1673 490.3710 69.8894 -33825.5819 1808.5016 0.0000 0.0000 6554.9894 -23436.0529 315.0395 -29991.0423 -23408.0360 312.8604 -69.7442 -38.0672 98091.3926 8.2909 8.4786 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 ============== 367.279 LDB: ============== END OF LOAD BALANCING =============== 367.279 LDB: =============== DONE WITH MIGRATION ================ 367.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 367.714 LDB: Largest compute 149 load 0.068431 is 17.4% of average load 0.393735 LDB: Average compute 0.018173 is 4.6% of average load 0.393735 LDB: TIME 367.714 LOAD: AVG 0.393735 MAX 0.414589 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 367.714 LOAD: AVG 0.393735 MAX 0.414589 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 367.715 LOAD: AVG 0.393735 MAX 0.414589 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 367.715 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 367.716 PRESSURE: 42500 -224.393 -116.955 364.381 -116.955 105.657 -123.292 364.381 -123.292 94.008 GPRESSURE: 42500 -315.228 -132.439 148.82 -30.1533 279.797 -131.922 538.553 -86.1886 93.6422 PRESSAVG: 42500 -19.1727 -15.4804 37.5768 -15.4804 90.1475 49.1419 37.5768 49.1419 -100.428 GPRESSAVG: 42500 -19.9061 -14.9939 35.8029 -16.1286 90.7367 49.5066 38.8721 50.3078 -100.353 ENERGY: 42500 411.7474 1083.8203 505.0958 70.4972 -34163.7335 2020.6438 0.0000 0.0000 6553.8761 -23518.0530 314.9860 -30071.9291 -23488.6692 311.6563 -8.2427 19.4039 97117.0028 -9.8178 -9.8409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43000 -262.635 180.351 57.9829 180.351 859.534 613.349 57.9829 613.349 239.032 GPRESSURE: 43000 -122.975 255.617 -54.5446 51.0859 951.525 285.712 36.7147 679.615 84.1559 PRESSAVG: 43000 108.765 -97.2837 -58.509 -97.2837 -155.342 65.0761 -58.509 65.0761 76.7345 GPRESSAVG: 43000 108.946 -98.0751 -60.7301 -98.9068 -156.23 63.3621 -58.1767 65.4667 77.034 ENERGY: 43000 418.8169 1086.8453 466.6196 61.0797 -34127.6322 2066.4609 0.0000 0.0000 6454.4800 -23573.3298 310.2089 -30027.8099 -23545.5612 311.7076 278.6436 304.2350 97410.1202 10.0526 9.9165 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 PRESSURE: 43500 -1183.07 -111.883 200.82 -111.883 -310.822 67.1031 200.82 67.1031 -466.451 GPRESSURE: 43500 -1126 -145.327 208.52 -187.263 -414.513 -94.6216 79.9399 196.343 -347.769 PRESSAVG: 43500 61.1614 136.759 23.066 136.759 -57.2095 -35.4443 23.066 -35.4443 -53.3756 GPRESSAVG: 43500 61.528 137.431 24.3502 139.856 -58.0726 -33.8646 24.3129 -34.8496 -52.6901 ENERGY: 43500 404.4991 1097.7563 502.5534 69.0090 -33952.3126 1848.9202 0.0000 0.0000 6394.7776 -23634.7971 307.3395 -30029.5747 -23608.0615 309.2306 -653.4488 -629.4286 98322.1933 -16.4746 -16.4116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44000 223.798 -327.331 196.056 -327.331 767.858 59.0818 196.056 59.0818 381.711 GPRESSURE: 44000 407.627 -215.404 436.635 -368.352 766.065 13.274 -80.4967 -44.8433 302.454 PRESSAVG: 44000 -18.4195 -36.4593 115.844 -36.4593 21.6377 84.761 115.844 84.761 8.81031 GPRESSAVG: 44000 -17.6322 -35.857 116.923 -37.8726 21.659 83.0183 115.874 82.8735 8.50608 ENERGY: 44000 388.4866 1103.9051 503.1954 74.1848 -34097.8583 2049.2703 0.0000 0.0000 6439.9450 -23538.8710 309.5103 -29978.8160 -23509.9358 309.6453 457.7888 492.0485 98360.5407 4.0095 4.1776 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 ============== 384.523 LDB: ============== END OF LOAD BALANCING =============== 384.523 LDB: =============== DONE WITH MIGRATION ================ 384.524 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 384.96 LDB: Largest compute 162 load 0.067739 is 17.3% of average load 0.392539 LDB: Average compute 0.018119 is 4.6% of average load 0.392539 LDB: TIME 384.961 LOAD: AVG 0.392539 MAX 0.417127 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 384.961 LOAD: AVG 0.392539 MAX 0.417127 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 384.961 LOAD: AVG 0.392539 MAX 0.417127 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 384.962 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 384.963 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: 44500 -145.8 -486.002 -512.234 -486.002 -711.273 -378.623 -512.234 -378.623 -90.5896 GPRESSURE: 44500 -133.341 -431.591 -341.237 -366.667 -776.966 -452.884 -398.327 -477.17 28.828 PRESSAVG: 44500 73.0394 -24.3378 -147.337 -24.3378 -136.343 -29.8958 -147.337 -29.8958 59.2214 GPRESSAVG: 44500 72.0642 -24.0969 -145.216 -26.1033 -134.925 -29.5636 -151.178 -29.8118 58.9688 ENERGY: 44500 411.9611 1126.0007 477.9186 73.2419 -34139.6655 1891.0337 0.0000 0.0000 6541.0886 -23618.4209 314.3714 -30159.5095 -23589.3658 309.5277 -315.8873 -293.8263 97686.6641 -1.3607 -1.2973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 PRESSURE: 45000 -329.884 -3.85032 275.373 -3.85032 284.735 155.055 275.373 155.055 -250.951 GPRESSURE: 45000 -215.482 -3.55389 248.862 18.2479 241.698 297.083 475.518 -54.7581 -210.38 PRESSAVG: 45000 2.90387 -78.9519 -49.1664 -78.9519 -43.2845 -73.8683 -49.1664 -73.8683 80.3465 GPRESSAVG: 45000 3.52081 -79.6426 -51.1774 -77.6283 -44.1347 -73.9989 -45.5293 -74.7569 80.7084 TIMING: 45000 CPU: 390.894, 0.00873227/step Wall: 391.325, 0.00874063/step, 0.133537 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45000 417.1143 1076.5672 475.6806 63.5926 -33980.3816 1842.6049 0.0000 0.0000 6469.0423 -23635.7797 310.9088 -30104.8220 -23605.2928 309.1334 -98.7000 -61.3879 97676.4260 13.3220 13.3648 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 -712.849 664.519 -102.866 664.519 265.591 358.388 -102.866 358.388 718.508 GPRESSURE: 45500 -563.941 854.204 -31.4701 527.638 323.922 244.149 -302.093 369.307 600.028 PRESSAVG: 45500 -151.764 -92.2969 -36.0923 -92.2969 90.7667 93.7734 -36.0923 93.7734 74.5725 GPRESSAVG: 45500 -151.869 -92.7566 -36.1952 -90.592 90.9136 96.9771 -37.8505 92.9428 73.7774 ENERGY: 45500 402.4648 1103.9487 492.8529 68.1355 -34086.1803 1976.8466 0.0000 0.0000 6429.9308 -23612.0010 309.0290 -30041.9318 -23584.4574 308.7063 90.4168 120.0032 98627.9379 4.5250 4.2739 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 PRESSURE: 46000 153.297 239.77 -412.345 239.77 131.315 64.6737 -412.345 64.6737 291.901 GPRESSURE: 46000 276.768 39.4681 -269.86 168.183 62.6496 143.103 -307.828 200.051 348.767 PRESSAVG: 46000 61.5567 88.5013 30.9102 88.5013 -83.1342 -50.3943 30.9102 -50.3943 10.6869 GPRESSAVG: 46000 61.4622 87.7164 31.1186 89.1886 -82.5244 -52.277 30.2562 -50.0064 11.0375 ENERGY: 46000 386.6737 1109.1400 491.1274 70.3575 -34299.8725 1984.0138 0.0000 0.0000 6519.2671 -23739.2931 313.3226 -30258.5602 -23708.5692 308.7919 192.1711 229.3948 97893.1380 -3.6302 -3.3416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 401.885 LDB: ============== END OF LOAD BALANCING =============== 401.886 LDB: =============== DONE WITH MIGRATION ================ 401.886 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 402.314 LDB: Largest compute 123 load 0.071295 is 18.2% of average load 0.392566 LDB: Average compute 0.018111 is 4.6% of average load 0.392566 LDB: TIME 402.315 LOAD: AVG 0.392566 MAX 0.415146 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 402.315 LOAD: AVG 0.392566 MAX 0.415146 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 402.315 LOAD: AVG 0.392566 MAX 0.415146 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 402.316 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 402.317 PRESSURE: 46500 -315.604 478.815 -431.208 478.815 -295.746 91.6647 -431.208 91.6647 -58.6142 GPRESSURE: 46500 -217.873 248.767 -288.474 590.113 -299.956 193.968 -241.271 227.82 -7.23503 PRESSAVG: 46500 110.092 201.139 -35.8223 201.139 21.1498 -71.31 -35.8223 -71.31 -102.654 GPRESSAVG: 46500 110.552 203.142 -33.807 198.562 20.1696 -70.5395 -35.5062 -69.1557 -102.03 ENERGY: 46500 403.3063 1088.9996 502.5807 64.9565 -34151.7538 1890.5115 0.0000 0.0000 6435.5116 -23765.8875 309.2972 -30201.3991 -23735.0424 307.8139 -223.3213 -175.0214 97500.0212 9.5296 9.5639 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 -113.369 -224.205 -265.727 -224.205 -472.28 175.629 -265.727 175.629 -10.8074 GPRESSURE: 47000 -61.201 -265.884 -449.532 -84.6161 -363.629 340.103 -213.049 78.4766 -92.4523 PRESSAVG: 47000 -121.641 238.736 -28.1345 238.736 107.347 12.7024 -28.1345 12.7024 7.13818 GPRESSAVG: 47000 -122.027 238.722 -30.8422 238.904 107.455 11.9328 -27.3561 9.15248 6.75824 ENERGY: 47000 434.7557 1110.3249 497.2382 74.0789 -34065.4870 1864.8780 0.0000 0.0000 6415.8923 -23668.3189 308.3543 -30084.2113 -23639.0993 309.8804 -198.8188 -172.4275 97290.4550 -2.3855 -2.6044 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 1302.19 -18.5563 184.039 -18.5563 690.318 -230.06 184.039 -230.06 71.7043 GPRESSURE: 47500 1204.15 -203.965 60.5915 123.132 759.878 -181.289 324.023 -267.223 159.587 PRESSAVG: 47500 40.3701 -44.4312 -3.08058 -44.4312 -36.2061 36.1884 -3.08058 36.1884 21.2792 GPRESSAVG: 47500 39.4937 -45.2809 -2.58221 -44.6511 -34.6476 36.5248 -2.6367 36.7029 20.3685 ENERGY: 47500 413.2117 1099.7679 487.4806 66.9473 -34119.7981 2042.0657 0.0000 0.0000 6365.5471 -23644.7778 305.9347 -30010.3249 -23615.6357 308.9163 688.0693 707.8710 97926.6556 8.4811 8.4049 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 -371.715 379.409 588.093 379.409 -136.045 274.827 588.093 274.827 -1158.45 GPRESSURE: 48000 -497.82 374.77 548.781 542.871 -130.669 208.278 455.973 313.481 -922.774 PRESSAVG: 48000 15.753 68.4767 24.6783 68.4767 136.354 -60.1474 24.6783 -60.1474 -102.811 GPRESSAVG: 48000 16.5519 70.1197 23.2267 66.5828 136.709 -60.3677 26.3432 -59.0498 -104.179 ENERGY: 48000 448.8259 1125.4914 494.9225 64.7911 -34023.9732 1844.3990 0.0000 0.0000 6390.0539 -23655.4895 307.1125 -30045.5434 -23625.9125 310.0491 -555.4043 -517.0878 98011.4583 16.4318 16.3607 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 ============== 419.34 LDB: ============== END OF LOAD BALANCING =============== 419.34 LDB: =============== DONE WITH MIGRATION ================ 419.341 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 419.772 LDB: Largest compute 123 load 0.066500 is 17.0% of average load 0.391845 LDB: Average compute 0.018082 is 4.6% of average load 0.391845 LDB: TIME 419.772 LOAD: AVG 0.391845 MAX 0.416909 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 419.772 LOAD: AVG 0.391845 MAX 0.416909 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 419.773 LOAD: AVG 0.391845 MAX 0.415338 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 419.773 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 419.774 PRESSURE: 48500 466.403 -181.487 -458.837 -181.487 655.523 728.35 -458.837 728.35 441.671 GPRESSURE: 48500 468.552 -58.3843 -287.419 15.1877 787.255 752.888 -192.546 478.672 386.431 PRESSAVG: 48500 117.494 -14.1026 -6.10661 -14.1026 -45.4006 -111.881 -6.10661 -111.881 -99.8475 GPRESSAVG: 48500 116.834 -16.433 -5.06595 -12.2049 -45.475 -112.842 -7.04807 -110.946 -99.0487 ENERGY: 48500 425.2784 1119.6146 497.0521 60.9650 -34381.9636 2145.6239 0.0000 0.0000 6514.0684 -23619.3613 313.0728 -30133.4297 -23590.7477 310.4724 521.1989 547.4129 97482.8659 -9.2512 -9.2297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49000 -601.373 -356.229 400.273 -356.229 -816.882 336.01 400.273 336.01 -1030.22 GPRESSURE: 49000 -705.411 -383.639 505.23 -212.647 -771.94 37.6402 337.5 416.793 -874.613 PRESSAVG: 49000 192.491 12.5534 24.4946 12.5534 -57.461 -58.2018 24.4946 -58.2018 -95.4589 GPRESSAVG: 49000 193.161 12.2199 23.7914 13.356 -57.704 -58.9729 24.9831 -60.1881 -96.3927 ENERGY: 49000 429.1955 1100.1520 486.7147 72.6565 -34027.5542 1779.1855 0.0000 0.0000 6414.9810 -23744.6689 308.3105 -30159.6499 -23713.8132 310.5563 -816.1582 -783.9878 98127.0806 13.1903 13.0214 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 -308.457 459.944 308.854 459.944 105.277 93.0702 308.854 93.0702 361.244 GPRESSURE: 49500 -312.157 685.239 499.406 407.063 133.162 268.027 276.164 167.246 376.26 PRESSAVG: 49500 -104.201 -64.4544 66.0801 -64.4544 31.4189 77.867 66.0801 77.867 70.5599 GPRESSAVG: 49500 -104.017 -63.1695 67.2882 -66.3862 30.7184 78.6936 63.7383 78.2631 71.0605 ENERGY: 49500 408.8798 1159.5112 484.8003 66.3729 -34163.0134 1991.5531 0.0000 0.0000 6427.0321 -23624.8640 308.8897 -30051.8961 -23598.8232 308.2066 52.6879 65.7549 97776.2441 -0.7407 -0.7460 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 25.3808 396.389 164.974 396.389 157.774 9.63171 164.974 9.63171 -129.764 GPRESSURE: 50000 116.707 95.9444 233.212 193.724 192.822 -76.4447 173.014 81.7948 -161.389 PRESSAVG: 50000 -33.8022 -29.9648 16.9815 -29.9648 -28.8144 9.4268 16.9815 9.4268 41.5722 GPRESSAVG: 50000 -33.8329 -28.35 15.8932 -29.6753 -29.0612 10.1762 18.1102 9.37394 41.7679 TIMING: 50000 CPU: 434.459, 0.00871308/step Wall: 434.934, 0.00872179/step, 0.121136 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 437.1518 1142.8109 500.9073 69.1729 -34129.5767 2046.6992 0.0000 0.0000 6291.0407 -23641.7939 302.3538 -29932.8346 -23616.4355 307.8004 17.7969 49.3801 97933.9971 -7.0148 -7.0421 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 ============== 436.846 LDB: ============== END OF LOAD BALANCING =============== 436.846 LDB: =============== DONE WITH MIGRATION ================ 436.847 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 437.281 LDB: Largest compute 162 load 0.064762 is 16.6% of average load 0.390689 LDB: Average compute 0.018017 is 4.6% of average load 0.390689 LDB: TIME 437.281 LOAD: AVG 0.390689 MAX 0.418551 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 437.282 LOAD: AVG 0.390689 MAX 0.418551 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 437.282 LOAD: AVG 0.390689 MAX 0.414553 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 437.283 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 437.284 PRESSURE: 50500 280.071 96.6223 -463.264 96.6223 -398.848 226.686 -463.264 226.686 -398.03 GPRESSURE: 50500 293.837 48.4063 -287.094 -1.46142 -350.25 432.831 -601.353 172.802 -346.609 PRESSAVG: 50500 49.2494 7.95188 -40.136 7.95188 31.9611 30.347 -40.136 30.347 -63.2328 GPRESSAVG: 50500 50.1789 4.62246 -39.258 9.70571 31.6197 31.8899 -42.2649 32.3248 -62.262 ENERGY: 50500 412.6966 1115.1890 493.9018 79.6829 -34192.3310 2021.9612 0.0000 0.0000 6389.3610 -23679.5385 307.0792 -30068.8995 -23651.9439 307.1966 -172.2690 -134.3406 97356.4321 5.9926 6.5122 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 1222.77 197.058 79.8653 197.058 531.142 464.594 79.8653 464.594 695.413 GPRESSURE: 51000 1381.86 444.884 129.143 121.134 513.79 270.469 55.8183 343.682 655.041 PRESSAVG: 51000 24.2706 -38.7127 -72.8956 -38.7127 -128.468 43.5761 -72.8956 43.5761 63.5636 GPRESSAVG: 51000 23.3739 -34.8796 -74.3973 -41.0378 -126.808 41.1598 -72.0304 41.0592 61.7035 ENERGY: 51000 377.5961 1098.3197 482.8456 68.1759 -34176.8054 2098.9736 0.0000 0.0000 6497.0119 -23553.8825 312.2530 -30050.8945 -23526.5606 309.3597 816.4432 850.2302 97966.2085 -13.5446 -13.9103 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 1257.6 439.247 -1.42951 439.247 -379.479 -311.948 -1.42951 -311.948 -551.753 GPRESSURE: 51500 1174.32 337.847 17.7073 425.236 -337.462 -561.303 98.8971 -191.719 -424.08 PRESSAVG: 51500 228.314 3.52087 -37.91 3.52087 -179.332 -20.181 -37.91 -20.181 -4.78013 GPRESSAVG: 51500 228.085 3.01214 -37.5937 5.01861 -179.22 -17.358 -36.5788 -19.4907 -4.954 ENERGY: 51500 423.2099 1144.0524 489.6386 79.2352 -34121.4086 2049.9483 0.0000 0.0000 6459.4085 -23475.9158 310.4458 -29935.3243 -23451.6720 311.5256 108.7907 137.5922 98062.4212 14.7338 14.6368 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 -861.269 -902.895 185.346 -902.895 -506.514 118.438 185.346 118.438 408.817 GPRESSURE: 52000 -763.298 -760.657 49.0683 -970.478 -364.904 391.44 214.655 -65.8043 273.833 PRESSAVG: 52000 19.1397 86.4727 158.501 86.4727 41.0871 -57.8211 158.501 -57.8211 -13.4106 GPRESSAVG: 52000 19.4955 84.0474 157.281 86.1174 40.6605 -59.9176 158.257 -56.6249 -13.6444 ENERGY: 52000 433.0651 1111.5317 494.8010 75.8350 -33947.6503 1853.7546 0.0000 0.0000 6445.1750 -23533.4879 309.7617 -29978.6628 -23505.9801 311.9103 -319.6556 -284.7893 97637.6952 15.6054 15.5039 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 ============== 454.343 LDB: ============== END OF LOAD BALANCING =============== 454.343 LDB: =============== DONE WITH MIGRATION ================ 454.344 LDB: ============= START OF LOAD BALANCING ============== 454.778 LDB: Largest compute 123 load 0.066488 is 16.9% of average load 0.394259 LDB: Average compute 0.018211 is 4.6% of average load 0.394259 LDB: TIME 454.778 LOAD: AVG 0.394259 MAX 0.418576 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 454.779 LOAD: AVG 0.394259 MAX 0.418576 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 454.779 LOAD: AVG 0.394259 MAX 0.418576 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 454.779 Info: useSync: 1 useProxySync: 0 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 454.78 PRESSURE: 52500 -649.939 -335.471 -296.935 -335.471 -324.802 -233.321 -296.935 -233.321 -332.189 GPRESSURE: 52500 -831.713 -437.787 -233.841 -240.325 -216.148 -236.194 -340.094 -230.717 -184.875 PRESSAVG: 52500 -34.118 -88.0833 83.3872 -88.0833 -119.007 4.84742 83.3872 4.84742 117.41 GPRESSAVG: 52500 -34.5597 -87.9719 83.9148 -87.9929 -119.222 5.60151 81.4261 3.49482 117.955 ENERGY: 52500 382.5176 1142.1503 517.5631 65.8262 -34045.5720 1922.8928 0.0000 0.0000 6464.0980 -23550.5240 310.6711 -30014.6221 -23522.3752 310.9264 -435.6434 -410.9120 98267.1067 -11.9051 -11.9423 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 -121.974 -355.025 129.882 -355.025 419.684 59.931 129.882 59.931 -133.3 GPRESSURE: 53000 -6.2917 -446.11 111.653 -217.131 389.882 109.55 -67.1862 25.1694 -127.346 PRESSAVG: 53000 -63.4318 -35.3257 73.3468 -35.3257 12.0328 -11.8451 73.3468 -11.8451 29.6861 GPRESSAVG: 53000 -62.66 -34.8774 72.9047 -34.507 11.0049 -14.4253 74.7448 -10.3597 29.8433 ENERGY: 53000 427.4648 1090.9206 516.6355 73.7905 -34210.5446 2027.7107 0.0000 0.0000 6493.3271 -23580.6955 312.0759 -30074.0226 -23552.9863 311.8536 54.8035 85.4149 97668.8869 -7.2376 -7.2706 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 370.401 -96.9547 -138.779 -96.9547 498.225 127.352 -138.779 127.352 -746.432 GPRESSURE: 53500 355.83 -360.547 -105.083 6.58482 450.347 11.1789 -253.561 -15.1231 -617.865 PRESSAVG: 53500 56.8183 -3.70425 139.632 -3.70425 94.6055 -72.981 139.632 -72.981 -158.249 GPRESSAVG: 53500 57.0072 -3.20371 140.197 -3.08531 93.9646 -71.1668 137.505 -72.949 -158.443 ENERGY: 53500 417.7775 1084.4574 469.9870 75.0334 -33967.1210 1898.1193 0.0000 0.0000 6422.5453 -23599.2010 308.6741 -30021.7463 -23569.6754 310.8732 40.7314 62.7709 97847.5525 -2.2752 -2.4905 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 252.814 -10.8075 -519.075 -10.8075 -116.794 -290.821 -519.075 -290.821 -645.531 GPRESSURE: 54000 313.841 117.259 -559.93 -178.902 -14.2064 -53.5657 -513.633 -219.188 -727.984 PRESSAVG: 54000 14.6391 -40.7269 29.6523 -40.7269 30.8548 94.2187 29.6523 94.2187 -27.2085 GPRESSAVG: 54000 15.5095 -40.4474 30.2334 -40.7838 30.8658 94.9189 30.7921 95.4824 -27.1774 ENERGY: 54000 418.4900 1099.3105 480.1065 67.9677 -34081.8741 1966.1465 0.0000 0.0000 6494.6768 -23555.1761 312.1408 -30049.8529 -23526.6562 311.9223 -169.8367 -142.7831 98225.5551 6.0951 6.3993 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 ============== 471.882 LDB: ============== END OF LOAD BALANCING =============== 471.883 LDB: =============== DONE WITH MIGRATION ================ 471.883 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 472.319 LDB: Largest compute 162 load 0.065871 is 16.8% of average load 0.392164 LDB: Average compute 0.018085 is 4.6% of average load 0.392164 LDB: TIME 472.32 LOAD: AVG 0.392164 MAX 0.420439 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 472.32 LOAD: AVG 0.392164 MAX 0.420439 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 472.32 LOAD: AVG 0.392164 MAX 0.412406 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 472.321 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 472.322 PRESSURE: 54500 -582.901 -56.3025 -149.929 -56.3025 -38.4358 -297.85 -149.929 -297.85 -670.431 GPRESSURE: 54500 -414.693 -108.076 -345.673 316.621 -175.699 -382.039 -179.375 -15.6952 -601.167 PRESSAVG: 54500 -88.569 4.47875 -112.388 4.47875 65.2761 117.112 -112.388 117.112 -16.8097 GPRESSAVG: 54500 -88.5126 4.65785 -112.17 3.0623 65.1577 115.721 -111.799 117.267 -17.1233 ENERGY: 54500 410.1601 1171.2032 487.6469 72.7988 -34272.6522 1974.7595 0.0000 0.0000 6449.1750 -23706.9086 309.9539 -30156.0837 -23681.0374 308.7366 -430.5893 -397.1863 98391.9938 -13.3675 -13.4927 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 PRESSURE: 55000 31.7226 432.382 -261.874 432.382 -502.578 -572.065 -261.874 -572.065 374.611 GPRESSURE: 55000 44.6016 423.977 -337.059 590.713 -627.328 -593.996 -457.931 -779.054 545.745 PRESSAVG: 55000 -16.2442 -75.3152 86.7049 -75.3152 -28.2706 -82.9849 86.7049 -82.9849 16.1126 GPRESSAVG: 55000 -17.121 -75.3249 86.5095 -76.3263 -27.8378 -81.0174 85.7516 -85.1334 17.2448 TIMING: 55000 CPU: 478.081, 0.00872447/step Wall: 478.612, 0.00873557/step, 0.109195 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 55000 419.1351 1127.5278 457.6619 65.1603 -34107.9803 1963.3895 0.0000 0.0000 6357.9265 -23717.1792 305.5684 -30075.1058 -23687.2365 308.1402 -32.0813 -12.3270 97328.1531 -9.4674 -9.2380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 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: 55500 62.8282 -122.761 284.745 -122.761 -299.803 131.578 284.745 131.578 282.95 GPRESSURE: 55500 32.317 -24.3801 495.397 -503.506 -261.585 270.914 252.991 -135.907 353.5 PRESSAVG: 55500 6.67443 -38.7981 -29.8091 -38.7981 -43.2049 -31.0799 -29.8091 -31.0799 57.5511 GPRESSAVG: 55500 6.514 -39.9687 -30.0393 -37.511 -42.3224 -30.9067 -27.1162 -29.6549 56.5605 ENERGY: 55500 430.5630 1058.7566 483.1686 77.4982 -34129.7066 2024.9199 0.0000 0.0000 6402.8478 -23651.9526 307.7274 -30054.8004 -23629.1688 308.6850 15.3250 41.4107 97717.4420 7.0069 6.9174 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 PRESSURE: 56000 -704.853 566.922 432.235 566.922 -281.829 -165.376 432.235 -165.376 -1543.49 GPRESSURE: 56000 -662.106 461.736 588.556 476.039 -377.04 -226.609 217.175 -314.066 -1427.83 PRESSAVG: 56000 -117.036 -9.80521 -11.9936 -9.80521 104.737 -100.085 -11.9936 -100.085 31.2259 GPRESSAVG: 56000 -115.57 -9.63269 -11.1238 -9.41926 103.613 -101.209 -14.2829 -101.569 30.4413 ENERGY: 56000 430.8237 1134.3807 505.6357 78.7600 -33843.2219 1791.2737 0.0000 0.0000 6409.6223 -23492.7258 308.0530 -29902.3481 -23466.1131 311.4856 -843.3907 -822.3256 97952.2824 6.3089 6.1616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 489.146 LDB: ============== END OF LOAD BALANCING =============== 489.146 LDB: =============== DONE WITH MIGRATION ================ 489.147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 489.584 LDB: Largest compute 149 load 0.067004 is 17.1% of average load 0.392313 LDB: Average compute 0.018097 is 4.6% of average load 0.392313 LDB: TIME 489.584 LOAD: AVG 0.392313 MAX 0.424319 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 489.584 LOAD: AVG 0.392313 MAX 0.424319 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 489.585 LOAD: AVG 0.392313 MAX 0.411671 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 489.586 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 489.586 PRESSURE: 56500 -207.966 221.192 809.278 221.192 1.25165 328.173 809.278 328.173 -432.27 GPRESSURE: 56500 -199.331 269.722 637.406 187.872 -46.139 -138.206 767.532 572.734 -313.04 PRESSAVG: 56500 28.9844 121.057 31.2975 121.057 4.72974 -68.4978 31.2975 -68.4978 -21.4085 GPRESSAVG: 56500 26.1204 122.611 33.8181 119.465 7.79325 -69.9439 27.7718 -68.3068 -20.7555 ENERGY: 56500 403.4310 1110.2898 490.9425 59.4207 -33925.6720 1881.4726 0.0000 0.0000 6386.7119 -23593.4034 306.9519 -29980.1153 -23570.4049 310.9632 -212.9947 -186.1699 98309.0672 4.1019 4.3860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 57000 20.1944 121.972 187.214 121.972 -297.182 189.881 187.214 189.881 874.657 GPRESSURE: 57000 89.8686 115.045 345.948 57.2358 -250.721 162.699 258.241 52.3336 851.857 PRESSAVG: 57000 -5.66054 -46.4748 63.4595 -46.4748 -161.074 7.29901 63.4595 7.29901 134.495 GPRESSAVG: 57000 -4.33061 -47.7168 59.9039 -47.2145 -162.781 8.93262 66.3751 7.17281 134.44 ENERGY: 57000 439.0944 1084.5509 477.3405 68.6799 -34215.0199 2064.3989 0.0000 0.0000 6468.3877 -23612.5676 310.8773 -30080.9553 -23584.8717 308.5931 199.2232 230.3349 97515.2708 -10.7466 -10.8905 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 1222.7 419.974 28.2407 419.974 -321.463 5.89237 28.2407 5.89237 256.3 GPRESSURE: 57500 1119.35 9.94041 -54.0269 330.576 -195.635 41.1847 148.382 -16.3406 321.425 PRESSAVG: 57500 -56.7052 20.5685 -114.681 20.5685 -90.1019 11.8251 -114.681 11.8251 101.516 GPRESSAVG: 57500 -57.8127 21.2573 -114.016 19.5083 -89.8205 11.2844 -114.568 13.2591 102.023 ENERGY: 57500 417.3999 1165.2896 493.2237 70.9439 -34209.1446 2037.9565 0.0000 0.0000 6429.6058 -23594.7252 309.0134 -30024.3310 -23565.5221 309.7230 385.8473 415.0452 97591.9584 -15.0971 -15.2033 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 -598.374 -178.593 296.451 -178.593 -407.254 -198.078 296.451 -198.078 -57.8157 GPRESSURE: 58000 -617.706 -38.492 121.978 -224.675 -236.03 -173.729 297.534 59.9274 -137.331 PRESSAVG: 58000 33.202 70.3205 -15.7161 70.3205 23.91 -34.2592 -15.7161 -34.2592 -21.4935 GPRESSAVG: 58000 33.8114 69.1127 -14.9898 73.4716 23.3895 -33.3655 -17.9904 -35.385 -21.6914 ENERGY: 58000 424.4547 1128.0990 464.6978 77.6358 -34038.7291 1902.1054 0.0000 0.0000 6453.1682 -23588.5682 310.1458 -30041.7364 -23559.1290 311.6362 -354.4810 -330.3556 98278.7992 11.8728 11.8365 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 ============== 506.599 LDB: ============== END OF LOAD BALANCING =============== 506.599 LDB: =============== DONE WITH MIGRATION ================ 506.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 507.033 LDB: Largest compute 149 load 0.065541 is 16.7% of average load 0.392629 LDB: Average compute 0.018117 is 4.6% of average load 0.392629 LDB: TIME 507.034 LOAD: AVG 0.392629 MAX 0.416298 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 507.034 LOAD: AVG 0.392629 MAX 0.416298 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 507.034 LOAD: AVG 0.392629 MAX 0.416298 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 507.035 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 507.036 PRESSURE: 58500 -479.821 9.84754 -254.136 9.84754 -549.611 407.6 -254.136 407.6 -389.533 GPRESSURE: 58500 -391.152 90.498 -285.602 45.2756 -571.151 584 -231.073 292.034 -355.27 PRESSAVG: 58500 13.3961 27.3777 -42.7184 27.3777 0.941474 23.0006 -42.7184 23.0006 -23.1109 GPRESSAVG: 58500 13.4826 26.9246 -42.6081 26.0177 0.370826 21.8093 -40.7559 23.9579 -22.4344 ENERGY: 58500 413.5772 1165.1196 491.3294 74.9137 -34185.9483 2026.0373 0.0000 0.0000 6369.4558 -23645.5152 306.1225 -30014.9710 -23615.6931 308.8245 -472.9883 -439.1910 98332.7521 -2.9245 -2.8603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59000 0.563705 -642.998 141.266 -642.998 -213.14 -586.661 141.266 -586.661 -178.279 GPRESSURE: 59000 117.673 -531.084 84.0753 -750.631 -144.1 -408.557 403.288 -499.522 -312.213 PRESSAVG: 59000 -2.97207 -1.26215 22.3647 -1.26215 -101.086 -13.9543 22.3647 -13.9543 74.9906 GPRESSAVG: 59000 -1.84213 -1.16629 21.0125 0.790471 -101.206 -14.3627 24.8732 -14.5226 74.2569 ENERGY: 59000 467.2296 1167.4034 483.1767 81.1911 -34158.2542 1984.9061 0.0000 0.0000 6350.8647 -23623.4825 305.2290 -29974.3472 -23596.3852 310.0079 -130.2850 -112.8800 98050.6602 -9.6890 -9.5972 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 -121.31 -527.066 439.417 -527.066 405.151 -107.154 439.417 -107.154 48.4513 GPRESSURE: 59500 -93.2058 -398.347 666.805 -395.24 436.653 -35.9834 550.243 -276.5 78.7334 PRESSAVG: 59500 -6.73614 -7.92045 45.0826 -7.92045 43.1254 -57.3833 45.0826 -57.3833 -14.4265 GPRESSAVG: 59500 -7.09077 -8.44896 45.6184 -6.68892 44.6227 -57.8183 45.7259 -57.0143 -14.886 ENERGY: 59500 387.2007 1121.0987 501.3273 74.5806 -34105.5308 1903.2529 0.0000 0.0000 6439.9443 -23678.1264 309.5103 -30118.0707 -23646.8314 310.0211 110.7642 140.7269 97304.0581 7.3209 7.5486 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 245.351 111.596 -530.206 111.596 1024.84 263.577 -530.206 263.577 -322.542 GPRESSURE: 60000 271.896 67.6705 -665.629 0.726526 946.724 333.482 -486.483 192.935 -194.226 PRESSAVG: 60000 -19.9671 -170.307 -81.3457 -170.307 112.804 57.6166 -81.3457 57.6166 -57.7111 GPRESSAVG: 60000 -19.3612 -167.983 -79.5507 -172.926 111.736 55.1856 -82.3036 58.3417 -57.0544 TIMING: 60000 CPU: 521.55, 0.00869368/step Wall: 522.156, 0.00870877/step, 0.0967641 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 384.0529 1124.9971 493.0133 73.0564 -34429.5053 2123.1332 0.0000 0.0000 6473.1692 -23758.0833 311.1071 -30231.2525 -23727.2165 308.4855 315.8828 341.4649 97341.6927 11.7086 11.7734 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 ============== 524.074 LDB: ============== END OF LOAD BALANCING =============== 524.074 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 524.075 LDB: ============= START OF LOAD BALANCING ============== 524.52 LDB: Largest compute 162 load 0.066631 is 16.9% of average load 0.393897 LDB: Average compute 0.018182 is 4.6% of average load 0.393897 LDB: TIME 524.52 LOAD: AVG 0.393897 MAX 0.423215 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 524.521 LOAD: AVG 0.393897 MAX 0.423215 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 524.521 LOAD: AVG 0.393897 MAX 0.416945 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 524.522 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 524.523 PRESSURE: 60500 -426.044 -31.646 -363.263 -31.646 -521.871 523.934 -363.263 523.934 -18.0587 GPRESSURE: 60500 -309.602 -14.2798 -487.433 -191.011 -510.834 551.84 -403.837 322.495 -73.7369 PRESSAVG: 60500 -59.1206 26.6887 -34.5838 26.6887 13.879 62.4949 -34.5838 62.4949 37.2345 GPRESSAVG: 60500 -59.3336 26.5181 -37.2957 26.1353 12.9459 65.471 -33.9348 60.8863 38.3558 ENERGY: 60500 401.9936 1129.7747 498.6064 77.6611 -34167.5072 1823.8019 0.0000 0.0000 6385.7471 -23849.9224 306.9055 -30235.6695 -23823.3140 306.9385 -321.9911 -298.0578 97563.5193 -2.6690 -2.6773 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 142.816 3.97448 637.963 3.97448 -300.058 723.511 637.963 723.511 80.3917 GPRESSURE: 61000 133.541 198.363 590.568 -203.228 -299.919 500.268 831.031 776.638 245.9 PRESSAVG: 61000 8.49767 -10.2199 -100.757 -10.2199 102.211 145.996 -100.757 145.996 -131.443 GPRESSAVG: 61000 9.02564 -11.0307 -98.3809 -6.88971 104.236 142.67 -100.353 146.039 -133.191 ENERGY: 61000 424.1727 1111.8883 459.5580 75.3875 -34253.3046 2031.1796 0.0000 0.0000 6287.3342 -23863.7843 302.1757 -30151.1185 -23836.1837 306.5911 -25.6167 26.5075 96995.6641 -6.9114 -6.6434 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 193.534 86.5991 144.997 86.5991 -470.217 -426.075 144.997 -426.075 -174.681 GPRESSURE: 61500 257.801 222.741 245.665 -170.323 -464.086 -248.473 -17.0777 -269.66 -135.891 PRESSAVG: 61500 24.5438 -90.2895 -3.1278 -90.2895 56.9861 45.9927 -3.1278 45.9927 -57.4329 GPRESSAVG: 61500 23.9148 -89.8315 -3.27138 -92.6835 56.2032 46.1536 -4.93028 46.2997 -55.5652 ENERGY: 61500 404.4791 1156.0697 471.7319 79.9250 -34152.9979 1944.4854 0.0000 0.0000 6338.1975 -23758.1092 304.6202 -30096.3067 -23731.8508 306.5111 -150.4549 -114.0585 97138.3518 8.0323 8.1843 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 -418.17 366.234 -73.5805 366.234 -402.678 397.768 -73.5805 397.768 204.792 GPRESSURE: 62000 -287.566 107.888 -34.2932 328.021 -506.22 591.543 -41.1149 261.454 273.276 PRESSAVG: 62000 -17.399 32.5454 -12.8439 32.5454 66.7248 145.191 -12.8439 145.191 -61.9536 GPRESSAVG: 62000 -15.6348 31.3357 -14.6149 34.2668 66.2249 149.633 -11.0798 143.493 -62.4297 ENERGY: 62000 408.5467 1121.2989 499.3763 83.3110 -34375.2814 1958.9536 0.0000 0.0000 6387.6875 -23916.1073 306.9988 -30303.7948 -23887.5943 306.7339 -205.3519 -173.5032 97305.1554 -4.2092 -3.9465 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 ============== 541.447 LDB: ============== END OF LOAD BALANCING =============== 541.447 LDB: =============== DONE WITH MIGRATION ================ 541.448 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 541.889 LDB: Largest compute 123 load 0.065110 is 16.5% of average load 0.395025 LDB: Average compute 0.018248 is 4.6% of average load 0.395025 LDB: TIME 541.889 LOAD: AVG 0.395025 MAX 0.420808 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 541.89 LOAD: AVG 0.395025 MAX 0.420808 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 541.89 LOAD: AVG 0.395025 MAX 0.418982 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 541.891 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 541.892 PRESSURE: 62500 -365.603 -284.288 -324.416 -284.288 94.4109 -84.1208 -324.416 -84.1208 92.7183 GPRESSURE: 62500 -342.914 -188.012 -240.484 -214.809 49.544 80.2493 -205.712 -31.0207 212.417 PRESSAVG: 62500 -46.1546 -71.128 -40.6091 -71.128 -51.7813 79.1868 -40.6091 79.1868 56.8486 GPRESSAVG: 62500 -46.9921 -69.8558 -40.4529 -72.4197 -51.7257 78.2624 -40.1085 80.6803 57.7304 ENERGY: 62500 408.9543 1111.3751 482.4237 78.3737 -34389.7713 2033.1372 0.0000 0.0000 6326.6074 -23948.8999 304.0632 -30275.5073 -23917.4189 305.7087 -59.4912 -26.9845 97544.5918 -13.6958 -13.6625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 63000 1047.68 -32.3423 -54.9938 -32.3423 832.766 -233.43 -54.9938 -233.43 1873.29 GPRESSURE: 63000 964.082 8.89616 46.5458 97.2039 1017.18 -425.179 -18.9754 -298.2 1865.18 PRESSAVG: 63000 25.0436 25.5442 -21.8685 25.5442 -3.26531 -36.7962 -21.8685 -36.7962 35.5951 GPRESSAVG: 63000 26.0948 24.8437 -19.9657 26.8519 -2.674 -41.1927 -24.4215 -36.9909 33.3268 ENERGY: 63000 395.7323 1106.2470 512.4143 74.5564 -34487.0835 2188.9644 0.0000 0.0000 6302.0600 -23907.1091 302.8834 -30209.1691 -23881.6811 304.8554 1251.2464 1282.1464 96838.5920 19.1245 18.9159 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 -1059.44 92.5283 -505.922 92.5283 -743.367 -111.103 -505.922 -111.103 69.9247 GPRESSURE: 63500 -957.202 57.3968 -666.49 106.79 -579.171 -97.2029 -586.163 -147.706 -68.526 PRESSAVG: 63500 -170.386 -47.0616 -35.4695 -47.0616 -1.56214 -85.0769 -35.4695 -85.0769 143.764 GPRESSAVG: 63500 -171.034 -48.214 -35.5587 -49.602 -1.85674 -80.63 -36.2733 -84.8983 144.507 ENERGY: 63500 437.1082 1085.8412 504.5817 75.8788 -34170.3925 1919.0827 0.0000 0.0000 6385.0696 -23762.8303 306.8729 -30147.8999 -23734.8018 306.7303 -577.6260 -534.9663 97944.3878 -9.3948 -9.4611 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 1002.92 324.52 181.024 324.52 -918.35 104.585 181.024 104.585 807.019 GPRESSURE: 64000 892.71 234.454 28.2132 466.324 -747.337 55.1269 304.166 177.52 819.673 PRESSAVG: 64000 50.7969 114.379 2.58354 114.379 -16.1594 -69.5445 2.58354 -69.5445 -47.105 GPRESSAVG: 64000 51.3196 115.064 2.64245 114.489 -17.7281 -72.3569 3.71236 -68.9036 -45.9382 ENERGY: 64000 401.4590 1118.6128 486.3734 70.2969 -34353.1813 2019.7039 0.0000 0.0000 6525.9711 -23730.7641 313.6448 -30256.7353 -23704.2900 309.3531 297.1972 321.6820 97353.8276 -4.1559 -4.1156 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 ============== 558.757 LDB: ============== END OF LOAD BALANCING =============== 558.757 LDB: =============== DONE WITH MIGRATION ================ 558.758 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 559.19 LDB: Largest compute 149 load 0.069639 is 17.8% of average load 0.391657 LDB: Average compute 0.018069 is 4.6% of average load 0.391657 LDB: TIME 559.19 LOAD: AVG 0.391657 MAX 0.418046 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 559.191 LOAD: AVG 0.391657 MAX 0.418046 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 559.191 LOAD: AVG 0.391657 MAX 0.415 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 559.192 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 559.193 PRESSURE: 64500 299.539 103.075 79.2202 103.075 -505.462 409.185 79.2202 409.185 107.136 GPRESSURE: 64500 372.873 53.6036 349.932 325.169 -570.693 384.642 -215.387 308.984 190.72 PRESSAVG: 64500 -81.8109 67.8525 -24.7092 67.8525 -86.2118 -15.177 -24.7092 -15.177 114.021 GPRESSAVG: 64500 -82.6693 68.2758 -25.3751 68.1122 -83.9522 -14.6323 -23.6007 -14.5122 112.974 ENERGY: 64500 422.0097 1106.6862 481.4154 65.9942 -34277.5458 1978.6120 0.0000 0.0000 6510.3102 -23712.5182 312.8921 -30222.8284 -23680.8423 309.2503 -32.9288 -2.3666 97781.3579 -18.0005 -17.8824 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 -229.87 -356.259 14.2137 -356.259 48.9708 207.736 14.2137 207.736 -187.75 GPRESSURE: 65000 -127.51 -132.715 -151.944 -365.863 63.2891 131.22 248.809 13.7856 -235.267 PRESSAVG: 65000 19.5313 34.4001 -22.2685 34.4001 -58.7899 128.801 -22.2685 128.801 -15.0792 GPRESSAVG: 65000 20.046 33.9651 -21.775 34.3435 -59.6667 129.77 -22.9977 127.385 -15.1689 TIMING: 65000 CPU: 564.86, 0.00866208/step Wall: 565.507, 0.00867018/step, 0.0842935 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65000 411.0465 1106.9040 506.7136 66.8332 -34221.6809 2008.4191 0.0000 0.0000 6422.1585 -23699.6060 308.6555 -30121.7645 -23672.9575 308.5025 -122.8831 -99.8292 97722.1207 -18.1126 -18.2632 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 316.401 52.7665 170.846 52.7665 372.095 -72.1341 170.846 -72.1341 385.116 GPRESSURE: 65500 375.822 -91.7538 171.362 -15.2944 472.002 -77.0794 76.8415 -7.03849 342.012 PRESSAVG: 65500 -74.9961 -38.6062 -89.5111 -38.6062 5.32739 -33.6734 -89.5111 -33.6734 75.5534 GPRESSAVG: 65500 -75.9693 -38.5311 -88.1235 -37.5061 5.8425 -34.0927 -88.9667 -32.1775 75.778 ENERGY: 65500 402.8029 1163.6626 495.1388 77.1719 -34259.8356 2016.1670 0.0000 0.0000 6486.7484 -23618.1439 311.7597 -30104.8923 -23587.8104 311.3102 357.8708 396.6120 97335.4515 1.9616 1.8837 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 549.237 -595.393 -346.383 -595.393 99.3916 30.1695 -346.383 30.1695 1324.16 GPRESSURE: 66000 324.046 -589.131 -234.868 -627.77 346.989 151.317 -307.934 83.2718 1397.38 PRESSAVG: 66000 14.02 -56.4768 34.529 -56.4768 -2.24993 -88.8405 34.529 -88.8405 40.6352 GPRESSAVG: 66000 13.4974 -56.2637 33.4932 -56.114 -3.21141 -90.1211 35.4098 -89.3757 41.1926 ENERGY: 66000 423.4678 1082.1842 497.7833 79.7766 -34333.4320 2186.4513 0.0000 0.0000 6453.5913 -23610.1775 310.1662 -30063.7688 -23581.5483 312.5525 657.5956 689.4722 97198.0319 17.4684 17.1595 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 ============== 575.981 LDB: ============== END OF LOAD BALANCING =============== 575.981 LDB: =============== DONE WITH MIGRATION ================ 575.982 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 576.414 LDB: Largest compute 162 load 0.072246 is 18.2% of average load 0.396283 LDB: Average compute 0.018308 is 4.6% of average load 0.396283 LDB: TIME 576.414 LOAD: AVG 0.396283 MAX 0.420638 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 576.414 LOAD: AVG 0.396283 MAX 0.420638 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 576.414 LOAD: AVG 0.396283 MAX 0.420638 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 576.415 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 576.416 PRESSURE: 66500 328.059 -303.696 -668.162 -303.696 249.309 241.254 -668.162 241.254 -58.8538 GPRESSURE: 66500 285.543 -485.958 -666.968 -440.807 271.401 367.292 -448.836 71.4505 65.1133 PRESSAVG: 66500 14.3227 53.057 -41.2949 53.057 -57.6578 112.346 -41.2949 112.346 90.9118 GPRESSAVG: 66500 12.781 51.6401 -42.0032 50.4707 -56.4503 114.116 -41.2158 108.094 90.2251 ENERGY: 66500 395.6386 1131.9589 498.4917 66.9265 -34124.2556 1952.9255 0.0000 0.0000 6475.7221 -23602.5923 311.2298 -30078.3144 -23575.4884 311.6249 172.8380 207.3525 97617.2962 15.8589 15.5186 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 PRESSURE: 67000 -358.27 145.273 -34.2644 145.273 906.517 -295.414 -34.2644 -295.414 333.055 GPRESSURE: 67000 -330.535 -31.2747 15.1454 -25.2341 1024.34 -190.182 -196.312 -449.082 212.097 PRESSAVG: 67000 76.6771 -128.251 -39.2843 -128.251 -34.8275 -12.8964 -39.2843 -12.8964 -67.3928 GPRESSAVG: 67000 76.8918 -128.028 -39.0199 -127.281 -35.331 -11.612 -39.9452 -10.8662 -66.9482 ENERGY: 67000 419.2492 1094.3753 466.2103 65.3396 -34036.9604 1907.7334 0.0000 0.0000 6429.3380 -23654.7146 309.0005 -30084.0526 -23623.2034 309.4758 293.7673 301.9656 97981.5251 -8.5144 -8.4625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67500 510.172 200.818 274.123 200.818 302.26 198.201 274.123 198.201 -1271.09 GPRESSURE: 67500 588.79 63.2979 465.669 123.844 413.401 128.95 179.501 91.7096 -1394.06 PRESSAVG: 67500 62.8749 -25.4615 82.6136 -25.4615 -6.74467 148.647 82.6136 148.647 -72.3664 GPRESSAVG: 67500 64.8539 -23.95 83.4676 -24.171 -7.0211 148.243 83.0544 149.043 -74.0572 ENERGY: 67500 412.2374 1090.5024 481.0129 63.5643 -34217.3054 2018.5467 0.0000 0.0000 6540.3783 -23611.0634 314.3372 -30151.4417 -23580.1958 312.3497 -152.8855 -130.6238 97531.4054 -5.4121 -5.4081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68000 -847.018 -501.108 -357.35 -501.108 -335.726 384.785 -357.35 384.785 -633.601 GPRESSURE: 68000 -758.471 -507.632 -372.992 -370.88 -407.395 382.928 -313.722 473.38 -570.577 PRESSAVG: 68000 126.536 -83.3151 56.9175 -83.3151 -49.9132 64.5012 56.9175 64.5012 -5.68455 GPRESSAVG: 68000 125.846 -84.693 55.2862 -82.4192 -49.3903 62.9155 55.0276 64.0443 -5.26834 ENERGY: 68000 435.0545 1117.7727 482.7345 77.3031 -34191.0271 1893.1368 0.0000 0.0000 6510.6503 -23674.3753 312.9085 -30185.0256 -23645.7974 311.3573 -605.4480 -578.8142 98342.2762 23.6460 23.7293 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 ============== 593.409 LDB: ============== END OF LOAD BALANCING =============== 593.41 LDB: =============== DONE WITH MIGRATION ================ 593.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 593.839 LDB: Largest compute 149 load 0.066736 is 17.0% of average load 0.392060 LDB: Average compute 0.018078 is 4.6% of average load 0.392060 LDB: TIME 593.839 LOAD: AVG 0.39206 MAX 0.412814 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 593.839 LOAD: AVG 0.39206 MAX 0.412814 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 593.839 LOAD: AVG 0.39206 MAX 0.412814 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 593.84 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 593.841 PRESSURE: 68500 -359.357 -143.005 225.95 -143.005 -896.974 -162.24 225.95 -162.24 -501.686 GPRESSURE: 68500 -520.678 -121.291 347.096 -181.807 -708.734 50.3139 293.15 -196.437 -465.055 PRESSAVG: 68500 -33.4843 -9.98776 -13.423 -9.98776 -67.4679 -61.9701 -13.423 -61.9701 107.048 GPRESSAVG: 68500 -33.6619 -9.60369 -13.7757 -12.7648 -67.6338 -61.4496 -12.79 -61.757 107.443 ENERGY: 68500 421.7065 1113.2186 505.8096 72.9130 -34060.4418 1895.6077 0.0000 0.0000 6365.5805 -23685.6059 305.9363 -30051.1864 -23660.3936 309.0191 -586.0060 -564.8221 97808.7669 2.0320 2.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 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: 69000 -281.091 -72.2075 -310.353 -72.2075 298.081 284.515 -310.353 284.515 603.667 GPRESSURE: 69000 -268.172 -158.76 -302.358 95.103 235.973 300.677 -140.594 194.111 721.665 PRESSAVG: 69000 -6.25358 -13.6066 44.0411 -13.6066 -182.447 -6.7737 44.0411 -6.7737 234.733 GPRESSAVG: 69000 -7.30159 -13.866 43.7915 -12.1039 -181.768 -7.46135 47.0019 -6.73644 234.088 ENERGY: 69000 408.3518 1079.1031 492.6088 74.9645 -34381.9031 2032.3680 0.0000 0.0000 6528.7727 -23765.7342 313.7795 -30294.5070 -23737.7730 309.1988 206.8857 229.8217 96826.4422 15.3444 15.0064 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 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES PRESSURE: 69500 -165.145 458.721 -44.7291 458.721 -402.268 159.029 -44.7291 159.029 -745.669 GPRESSURE: 69500 11.3454 384.279 48.6332 681.743 -434.838 223.282 -68.8492 217.343 -784.532 PRESSAVG: 69500 -163.818 76.3855 22.9449 76.3855 124.564 -34.6455 22.9449 -34.6455 39.5074 GPRESSAVG: 69500 -162.962 76.7282 25.4163 76.8557 122.386 -33.3773 19.5313 -35.7663 40.5132 ENERGY: 69500 409.4233 1092.7919 482.3300 73.0132 -34022.1390 1847.4924 0.0000 0.0000 6281.6211 -23835.4672 301.9011 -30117.0882 -23808.7094 307.3763 -437.6941 -402.6750 97489.9692 0.0844 -0.0211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70000 827.883 216.564 -233.751 216.564 -276.339 189.049 -233.751 189.049 -421.628 GPRESSURE: 70000 688.251 240.938 -294.026 224.895 -95.2705 58.5677 -297.02 97.1685 -378.414 PRESSAVG: 70000 -109.875 75.1662 -52.0195 75.1662 122.089 112.612 -52.0195 112.612 -32.5893 GPRESSAVG: 70000 -110.707 76.8206 -52.548 71.6812 124.645 111.224 -52.1013 113.185 -33.6135 TIMING: 70000 CPU: 608.14, 0.00865588/step Wall: 608.84, 0.0086666/step, 0.0722216 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 419.5199 1116.8069 487.9502 65.2720 -34245.4025 2007.0021 0.0000 0.0000 6382.7724 -23766.0789 306.7625 -30148.8513 -23736.2245 306.5119 43.3053 71.5223 97783.1678 -6.7917 -6.5585 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 ============== 610.734 LDB: ============== END OF LOAD BALANCING =============== 610.734 LDB: =============== DONE WITH MIGRATION ================ 610.735 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 611.165 LDB: Largest compute 162 load 0.067892 is 17.4% of average load 0.391124 LDB: Average compute 0.018041 is 4.6% of average load 0.391124 LDB: TIME 611.166 LOAD: AVG 0.391124 MAX 0.413895 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 611.166 LOAD: AVG 0.391124 MAX 0.413895 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 611.166 LOAD: AVG 0.391124 MAX 0.413895 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 611.167 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 611.168 PRESSURE: 70500 33.4232 -133.502 36.055 -133.502 -799.186 195.476 36.055 195.476 395.697 GPRESSURE: 70500 134.531 -70.5609 -195.762 -8.36317 -809.755 137.468 124.722 282.643 367.866 PRESSAVG: 70500 -2.12253 -30.0523 -64.7913 -30.0523 -58.7202 79.9799 -64.7913 79.9799 53.1612 GPRESSAVG: 70500 -1.80941 -29.0029 -66.8231 -30.7537 -58.6675 79.9957 -62.8122 80.2464 52.784 ENERGY: 70500 403.8385 1130.0971 487.0843 71.1723 -34131.1644 1938.8939 0.0000 0.0000 6316.5045 -23783.5737 303.5776 -30100.0783 -23754.5238 306.6622 -123.3553 -102.4525 97861.6416 -2.5605 -2.5643 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 -567.054 -484.443 94.2978 -484.443 -88.933 600.693 94.2978 600.693 -44.4743 GPRESSURE: 71000 -551.441 -468.454 -49.6227 -369.079 -75.6301 627.131 8.69785 579.516 -10.4943 PRESSAVG: 71000 143.334 -34.432 10.4642 -34.432 -93.5368 60.6567 10.4642 60.6567 -22.0024 GPRESSAVG: 71000 144.16 -35.8999 12.7618 -33.8156 -94.0396 59.9487 7.24056 62.7304 -22.5402 ENERGY: 71000 413.6287 1125.8143 479.5800 59.9731 -34226.9470 1985.1687 0.0000 0.0000 6423.9052 -23738.8771 308.7394 -30162.7823 -23710.7590 308.0751 -233.4871 -212.5218 97676.3453 9.2650 9.1934 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 -369.148 154.856 349.862 154.856 437.251 118.796 349.862 118.796 -485.447 GPRESSURE: 71500 -321.16 290.115 650.92 222.532 611.249 51.1397 150.343 209.899 -608.4 PRESSAVG: 71500 -49.2459 18.7768 -60.4972 18.7768 43.1544 16.7219 -60.4972 16.7219 35.3274 GPRESSAVG: 71500 -49.0536 19.1585 -63.64 19.4927 42.2547 17.3076 -57.6043 15.2329 36.4872 ENERGY: 71500 428.8689 1108.5390 483.2423 82.1778 -34174.9887 1951.4041 0.0000 0.0000 6451.4466 -23669.3101 310.0631 -30120.7566 -23643.7375 309.8479 -139.1144 -106.1037 96960.9964 9.7453 9.8961 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 39.6258 314.73 -160.931 314.73 -136.203 702.845 -160.931 702.845 131.643 GPRESSURE: 72000 129.672 471.408 88.3594 63.1193 -96.2187 618.939 -210.947 684.003 108.596 PRESSAVG: 72000 -74.6318 -118.158 -55.9877 -118.158 -34.2681 -43.6984 -55.9877 -43.6984 119.586 GPRESSAVG: 72000 -74.1596 -117.273 -54.2766 -119.161 -34.2873 -43.7371 -55.895 -42.6892 120.115 ENERGY: 72000 382.3283 1118.8187 489.1887 72.4247 -34179.5316 1976.6508 0.0000 0.0000 6423.4966 -23716.6238 308.7198 -30140.1203 -23686.5914 311.1205 11.6888 47.3498 97241.0749 3.5621 3.8892 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 ============== 628.106 LDB: ============== END OF LOAD BALANCING =============== 628.106 LDB: =============== DONE WITH MIGRATION ================ 628.107 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 628.547 LDB: Largest compute 110 load 0.069167 is 17.5% of average load 0.395179 LDB: Average compute 0.018246 is 4.6% of average load 0.395179 LDB: TIME 628.547 LOAD: AVG 0.395179 MAX 0.41679 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 628.548 LOAD: AVG 0.395179 MAX 0.41679 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 628.548 LOAD: AVG 0.395179 MAX 0.41679 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 628.549 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 628.549 PRESSURE: 72500 733.822 -61.406 -64.6127 -61.406 791.706 -336.606 -64.6127 -336.606 321.145 GPRESSURE: 72500 660.695 -384.658 -166.978 -145.671 850.906 -607.368 -20.5028 -207.029 406.082 PRESSAVG: 72500 -18.8631 102.478 -47.6557 102.478 157.23 -12.2685 -47.6557 -12.2685 -153.306 GPRESSAVG: 72500 -19.4036 102.525 -47.192 101.465 157.773 -11.6304 -47.5376 -13.4743 -153.846 ENERGY: 72500 423.0045 1131.6592 478.6475 77.0331 -34480.1260 2148.9440 0.0000 0.0000 6425.8642 -23794.9736 308.8336 -30220.8378 -23764.1731 308.4312 615.5579 639.2277 97466.3286 -4.9796 -5.1586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73000 853.654 -415.704 -120.205 -415.704 541.262 24.4961 -120.205 24.4961 395.824 GPRESSURE: 73000 1038.75 -238.851 -240.45 -226.329 568.526 -65.9801 -32.6603 -28.8674 245.792 PRESSAVG: 73000 168.25 25.3419 -48.9619 25.3419 -103.039 -32.4041 -48.9619 -32.4041 -52.4496 GPRESSAVG: 73000 168.93 25.3203 -47.7938 26.5821 -103.982 -32.4528 -50.8133 -32.9681 -52.8843 ENERGY: 73000 395.0578 1118.7301 483.9921 71.2254 -34219.4350 2097.6691 0.0000 0.0000 6407.7381 -23645.0222 307.9624 -30052.7604 -23618.5588 308.1097 596.9131 617.6893 98051.7977 4.2537 4.0210 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 PRESSURE: 73500 -866.343 -690.331 271.446 -690.331 -64.3277 -217.519 271.446 -217.519 273.136 GPRESSURE: 73500 -843.504 -576.507 -147.216 -556.95 -38.0071 -330.079 84.9397 80.9648 304.763 PRESSAVG: 73500 158.66 15.4326 4.38785 15.4326 -84.6563 -96.1056 4.38785 -96.1056 -84.3816 GPRESSAVG: 73500 157.935 16.0999 1.14794 14.8648 -85.0156 -95.1618 4.78602 -94.5485 -84.9796 ENERGY: 73500 386.0811 1085.4568 505.9834 74.4668 -34260.2928 2029.7983 0.0000 0.0000 6480.6703 -23697.8360 311.4676 -30178.5063 -23670.9022 309.0538 -219.1782 -192.2491 97728.2149 -3.4594 -4.0201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74000 92.9344 -159.04 427.429 -159.04 -276.527 426.094 427.429 426.094 430.697 GPRESSURE: 74000 -6.65007 -17.0131 120.631 -291.986 -187.179 179.518 490.164 222.048 529.072 PRESSAVG: 74000 -5.61054 -63.3103 21.992 -63.3103 -2.42376 77.9249 21.992 77.9249 35.215 GPRESSAVG: 74000 -6.44355 -65.5955 23.218 -62.3752 -2.84245 76.6936 23.0355 77.404 36.0931 ENERGY: 74000 417.9459 1056.1226 498.5037 70.0271 -34261.8851 2023.7644 0.0000 0.0000 6404.9205 -23790.6009 307.8270 -30195.5214 -23766.0598 308.2969 82.3679 111.7475 97174.7912 9.0602 8.9357 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 ============== 645.563 LDB: ============== END OF LOAD BALANCING =============== 645.563 LDB: =============== DONE WITH MIGRATION ================ 645.564 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 645.996 LDB: Largest compute 123 load 0.069187 is 17.6% of average load 0.393182 LDB: Average compute 0.018153 is 4.6% of average load 0.393182 LDB: TIME 645.997 LOAD: AVG 0.393182 MAX 0.419458 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 645.997 LOAD: AVG 0.393182 MAX 0.419458 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 645.997 LOAD: AVG 0.393182 MAX 0.416813 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 645.998 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 645.999 PRESSURE: 74500 -594.564 539.272 -228.279 539.272 -859.06 -459.294 -228.279 -459.294 -506.141 GPRESSURE: 74500 -635.906 640.054 -340.893 287.097 -609.442 -358.545 -257.059 -593.908 -610.252 PRESSAVG: 74500 49.366 -80.8323 -20.5963 -80.8323 6.7193 -4.90262 -20.5963 -4.90262 -14.9869 GPRESSAVG: 74500 50.6744 -79.7382 -20.8553 -82.5493 5.49616 -5.6945 -20.2311 -4.30418 -15.4465 ENERGY: 74500 406.8756 1101.0698 480.2855 60.7127 -33956.8638 1751.6154 0.0000 0.0000 6288.8129 -23867.4919 302.2468 -30156.3048 -23837.9699 305.3584 -653.2550 -618.5333 97351.9614 13.6995 13.5747 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 177.495 -163.643 -360.832 -163.643 58.9503 112.274 -360.832 112.274 350.936 GPRESSURE: 75000 189.063 40.2684 -341.559 81.1274 269.513 216.08 -319.785 150.711 233.428 PRESSAVG: 75000 111.691 33.8291 94.0697 33.8291 -77.7103 -59.0194 94.0697 -59.0194 10.2547 GPRESSAVG: 75000 111.373 33.3601 95.504 35.1361 -77.2692 -58.7986 92.4163 -59.4228 10.3102 TIMING: 75000 CPU: 651.565, 0.00868508/step Wall: 652.306, 0.00869317/step, 0.0603692 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75000 394.0949 1097.7267 487.6755 68.6684 -34321.5968 2042.3084 0.0000 0.0000 6402.3116 -23828.8112 307.7016 -30231.1228 -23798.1892 306.5848 195.7939 230.6681 96802.1138 14.7451 14.8048 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 -52.8022 -253.542 -327.766 -253.542 -8.92497 149.494 -327.766 149.494 22.3542 GPRESSURE: 75500 -86.811 -253.017 -269.043 -276.203 -43.1692 141.012 -385.849 -4.85774 183.081 PRESSAVG: 75500 13.227 -3.68809 -24.3128 -3.68809 -15.8441 1.01962 -24.3128 1.01962 56.5065 GPRESSAVG: 75500 14.1142 -2.02455 -26.8155 -7.2649 -17.0091 1.1529 -23.6782 -0.694184 56.17 ENERGY: 75500 392.7246 1102.7792 467.6117 69.6690 -34328.8593 2070.8220 0.0000 0.0000 6437.0972 -23788.1557 309.3734 -30225.2529 -23761.6999 306.6258 -13.1243 17.7003 98109.1457 17.9631 17.7584 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 PRESSURE: 76000 -601.301 262.417 314.361 262.417 -985.317 331.687 314.361 331.687 -823.097 GPRESSURE: 76000 -577.624 169.368 529.968 302.917 -890.176 257.662 1.40062 465.264 -831.625 PRESSAVG: 76000 6.70802 -126.505 158.818 -126.505 4.32511 -91.9964 158.818 -91.9964 -8.90607 GPRESSAVG: 76000 6.39718 -125.959 159.736 -125.154 5.13087 -91.0185 157.412 -90.0545 -8.59066 ENERGY: 76000 424.4217 1101.9648 500.0130 77.3613 -34076.5608 1852.5446 0.0000 0.0000 6451.5561 -23668.6994 310.0684 -30120.2555 -23641.8826 308.5573 -803.2380 -766.4749 97810.6076 0.7090 0.9791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 662.851 LDB: ============== END OF LOAD BALANCING =============== 662.852 LDB: =============== DONE WITH MIGRATION ================ 662.852 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 663.287 LDB: Largest compute 149 load 0.068787 is 17.4% of average load 0.395900 LDB: Average compute 0.018283 is 4.6% of average load 0.395900 LDB: TIME 663.288 LOAD: AVG 0.3959 MAX 0.422215 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 663.288 LOAD: AVG 0.3959 MAX 0.422215 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 663.288 LOAD: AVG 0.3959 MAX 0.420419 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 663.289 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 663.29 PRESSURE: 76500 168.655 80.1245 -199.416 80.1245 173.98 -206.521 -199.416 -206.521 351.656 GPRESSURE: 76500 123.172 32.505 -246.999 -114.297 229.537 -276.33 -124.472 -147.331 451.771 PRESSAVG: 76500 -48.37 47.8313 23.5403 47.8313 97.6208 81.0247 23.5403 81.0247 -32.7339 GPRESSAVG: 76500 -47.8929 47.1789 25.2779 46.8863 97.417 79.5284 24.9888 80.0317 -32.1143 ENERGY: 76500 415.6137 1086.7231 497.1881 63.4517 -34213.4022 2025.1472 0.0000 0.0000 6588.1837 -23537.0948 316.6348 -30125.2784 -23508.9025 312.2858 231.4303 268.1601 97144.1554 5.5056 5.8033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77000 296.927 164.093 -844.932 164.093 -191.327 68.0583 -844.932 68.0583 -170.114 GPRESSURE: 77000 471.72 181.863 -677.431 259.242 -43.656 -203.474 -761.729 155.917 -405.95 PRESSAVG: 77000 20.6828 -101.215 -80.1537 -101.215 -98.7169 86.902 -80.1537 86.902 57.4754 GPRESSAVG: 77000 20.8031 -100.407 -82.3832 -100.799 -98.3628 88.9088 -78.598 87.7053 56.2225 ENERGY: 77000 404.3695 1102.1987 479.9943 68.5701 -34096.7911 1910.0922 0.0000 0.0000 6535.2457 -23596.3208 314.0906 -30131.5665 -23565.4950 311.3038 -21.5047 7.3713 98026.0208 -6.8529 -7.1124 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 994.28 -113.109 164.629 -113.109 1221.45 -5.94501 164.629 -5.94501 638.554 GPRESSURE: 77500 963.117 -162.627 105.705 39.3118 1241.57 -93.7572 179.247 -80.5779 709.119 PRESSAVG: 77500 -36.4113 -86.1095 75.5534 -86.1095 159.817 53.4067 75.5534 53.4067 -94.6327 GPRESSAVG: 77500 -37.2814 -86.6145 77.7178 -84.3482 159.966 50.7709 72.2118 51.5472 -93.4739 ENERGY: 77500 376.3834 1130.4033 500.1195 78.1920 -34381.9978 2104.5099 0.0000 0.0000 6522.6792 -23669.7106 313.4866 -30192.3897 -23640.4853 309.1980 951.4273 971.2688 96879.2370 9.5909 9.7370 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 PRESSURE: 78000 -430.533 265.202 -478.016 265.202 -403.13 466.475 -478.016 466.475 -632.763 GPRESSURE: 78000 -435.743 -81.5173 -472.342 356.987 -443.487 393.982 -450.782 528.49 -496.351 PRESSAVG: 78000 -64.8688 -95.0195 -57.5313 -95.0195 53.6646 110.845 -57.5313 110.845 -30.2373 GPRESSAVG: 78000 -63.3612 -94.9989 -59.2964 -95.8721 53.1273 111.889 -53.3981 112.805 -31.247 ENERGY: 78000 390.2678 1139.8450 467.0344 66.7119 -34136.5685 1917.3711 0.0000 0.0000 6415.7391 -23739.5992 308.3470 -30155.3382 -23713.5509 308.5959 -488.8088 -458.5271 97973.7954 -13.8138 -13.8270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 680.202 LDB: ============== END OF LOAD BALANCING =============== 680.203 LDB: =============== DONE WITH MIGRATION ================ 680.203 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 680.637 LDB: Largest compute 162 load 0.065893 is 16.7% of average load 0.393682 LDB: Average compute 0.018171 is 4.6% of average load 0.393682 LDB: TIME 680.637 LOAD: AVG 0.393682 MAX 0.415835 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 680.638 LOAD: AVG 0.393682 MAX 0.415835 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 680.638 LOAD: AVG 0.393682 MAX 0.415835 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 680.638 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 680.64 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: 78500 -150.186 -231.817 363.012 -231.817 -227.128 139.371 363.012 139.371 0.992145 GPRESSURE: 78500 -88.1143 -246.967 122.838 -97.1971 -311.127 483.631 403.12 100.46 105.756 PRESSAVG: 78500 -38.2367 -75.5635 -102.295 -75.5635 81.4129 34.8797 -102.295 34.8797 -7.34433 GPRESSAVG: 78500 -38.6937 -77.7841 -100.961 -75.8138 81.893 35.2323 -107.568 33.7361 -7.47133 ENERGY: 78500 419.8660 1090.2733 476.2317 64.0482 -34296.0683 1950.7752 0.0000 0.0000 6497.6085 -23797.2653 312.2817 -30294.8738 -23768.9313 307.0626 -125.4405 -97.8284 97040.9294 11.9440 11.9093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 PRESSURE: 79000 1019.99 -495.015 -226.238 -495.015 48.1558 185.892 -226.238 185.892 -180.463 GPRESSURE: 79000 970.37 -543.672 -309.664 -430.981 68.2727 -93.4244 -52.6465 77.6207 -62.3136 PRESSAVG: 79000 9.78244 -98.8014 33.8237 -98.8014 77.6286 11.825 33.8237 11.825 -20.1311 GPRESSAVG: 79000 10.8176 -97.667 33.19 -95.9993 76.6106 11.7174 38.0815 11.4814 -19.9839 ENERGY: 79000 447.9883 1082.5003 488.9168 67.6728 -34385.9359 2088.9379 0.0000 0.0000 6395.9914 -23813.9283 307.3979 -30209.9197 -23784.4978 306.5196 295.8936 325.4429 97138.0613 22.4267 22.4815 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 213.515 -559.226 168.871 -559.226 107.99 465.923 168.871 465.923 -320.498 GPRESSURE: 79500 349.304 -605.377 195.383 -534.572 69.7874 490.566 213.577 390.064 -351.95 PRESSAVG: 79500 92.1223 -81.6798 60.6958 -81.6798 -16.3104 19.6277 60.6958 19.6277 -33.9248 GPRESSAVG: 79500 91.701 -80.7381 59.4884 -84.1102 -15.7348 18.3989 60.1418 22.8724 -33.7926 ENERGY: 79500 413.3549 1084.0168 486.8131 60.1025 -34411.5690 2034.6776 0.0000 0.0000 6421.0859 -23911.5183 308.6039 -30332.6042 -23881.7343 304.8408 0.3359 22.3804 96594.7407 13.9624 14.0579 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 249.268 346.032 -167.144 346.032 97.7041 14.5415 -167.144 14.5415 35.8161 GPRESSURE: 80000 215.709 218.002 -184.71 464.94 172.961 -7.10981 24.8542 -170.742 128.003 PRESSAVG: 80000 -4.42743 -108.98 31.8561 -108.98 63.9656 74.4071 31.8561 74.4071 -45.993 GPRESSAVG: 80000 -4.01502 -108.877 33.1417 -107.894 63.5052 76.7451 32.5301 70.829 -45.852 TIMING: 80000 CPU: 694.967, 0.00868048/step Wall: 695.75, 0.00868879/step, 0.048271 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 401.9400 1068.7612 508.3081 90.4596 -34125.4661 1931.9613 0.0000 0.0000 6418.4458 -23705.5901 308.4770 -30124.0359 -23675.8287 306.1154 127.5959 172.2245 97729.0144 4.5151 4.5461 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 ============== 697.649 LDB: ============== END OF LOAD BALANCING =============== 697.65 LDB: =============== DONE WITH MIGRATION ================ 697.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 698.084 LDB: Largest compute 162 load 0.065537 is 16.7% of average load 0.392038 LDB: Average compute 0.018080 is 4.6% of average load 0.392038 LDB: TIME 698.084 LOAD: AVG 0.392038 MAX 0.418249 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 698.084 LOAD: AVG 0.392038 MAX 0.418249 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 698.084 LOAD: AVG 0.392038 MAX 0.416687 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 698.085 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 698.086 PRESSURE: 80500 816.051 -186.353 -79.534 -186.353 1217.1 -61.6019 -79.534 -61.6019 443.554 GPRESSURE: 80500 908.293 -439.901 -226.768 40.2444 1152.69 62.3161 -68.7715 41.0108 510.319 PRESSAVG: 80500 22.7027 118.254 -186.613 118.254 -9.23953 13.2596 -186.613 13.2596 -18.5996 GPRESSAVG: 80500 21.7969 116.799 -187.738 118.98 -10.9564 13.8217 -187.004 14.2477 -17.0257 ENERGY: 80500 399.5795 1100.2626 522.1621 77.3033 -34483.0276 2059.2457 0.0000 0.0000 6462.4965 -23861.9778 310.5942 -30324.4743 -23831.9804 306.5920 825.5688 857.1017 96851.8626 -1.7121 -2.0618 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 PRESSURE: 81000 -584.476 296.331 -358.687 296.331 660.447 -300.093 -358.687 -300.093 -108.741 GPRESSURE: 81000 -561.856 382.109 -190.398 29.4231 473.179 -277.961 -309.916 -110.581 153.708 PRESSAVG: 81000 -20.5336 -3.28801 -74.5545 -3.28801 33.2846 -56.7962 -74.5545 -56.7962 -24.2556 GPRESSAVG: 81000 -20.9757 -0.856189 -73.5226 -5.01064 35.228 -58.0195 -76.3275 -56.6133 -25.4455 ENERGY: 81000 393.0909 1096.9151 498.4685 67.6517 -34246.6720 1958.8664 0.0000 0.0000 6436.7372 -23794.9422 309.3561 -30231.6794 -23763.0817 305.3186 -10.9234 21.6771 96662.8673 -3.8349 -3.7311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 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: 81500 11.0634 -201.159 -270.308 -201.159 -677.5 -238.316 -270.308 -238.316 107.341 GPRESSURE: 81500 -183.556 -168.195 -597.356 -75.0324 -401.067 -269.152 -60.5682 -164.557 73.228 PRESSAVG: 81500 -48.2066 -168.032 12.3546 -168.032 88.8295 -60.8978 12.3546 -60.8978 -24.9066 GPRESSAVG: 81500 -47.5628 -167.125 12.8975 -168.871 87.8539 -62.9322 12.2789 -57.3088 -24.4308 ENERGY: 81500 404.9735 1101.8472 490.9854 75.0562 -34220.6876 1978.2297 0.0000 0.0000 6341.7364 -23827.8592 304.7903 -30169.5956 -23803.0047 306.3441 -186.3653 -170.4651 97229.7218 5.2388 5.2868 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 -318.338 -609.803 -57.9503 -609.803 602.948 64.6937 -57.9503 64.6937 -411.016 GPRESSURE: 82000 -204.981 -406.28 -31.7175 -723.329 595.933 116.792 -86.2882 -34.5028 -385.945 PRESSAVG: 82000 63.9513 -102.213 8.47123 -102.213 -164.981 -40.5877 8.47123 -40.5877 86.6912 GPRESSAVG: 82000 63.4011 -103.438 8.71026 -102.698 -165.451 -38.2794 9.46935 -44.6825 87.182 ENERGY: 82000 399.4468 1115.0231 484.6710 80.8187 -34145.0680 1903.6828 0.0000 0.0000 6359.8592 -23801.5665 305.6613 -30161.4257 -23771.4552 307.2699 -42.1354 1.6693 97182.7739 -4.7795 -4.9559 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 ============== 714.968 LDB: ============== END OF LOAD BALANCING =============== 714.969 LDB: =============== DONE WITH MIGRATION ================ 714.969 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 715.4 LDB: Largest compute 162 load 0.067746 is 17.3% of average load 0.392330 LDB: Average compute 0.018098 is 4.6% of average load 0.392330 LDB: TIME 715.4 LOAD: AVG 0.39233 MAX 0.414958 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 715.401 LOAD: AVG 0.39233 MAX 0.414958 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 715.401 LOAD: AVG 0.39233 MAX 0.414958 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 715.402 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 715.402 PRESSURE: 82500 -63.2168 555.943 -669.067 555.943 -752.242 172.119 -669.067 172.119 -654.386 GPRESSURE: 82500 -95.1442 476.956 -645.778 554.195 -706.219 331.27 -340.916 116.318 -593.948 PRESSAVG: 82500 49.3119 0.678962 71.8086 0.678962 -7.32331 51.7901 71.8086 51.7901 -108.649 GPRESSAVG: 82500 49.2224 2.28485 71.6222 2.71869 -7.6979 52.5034 72.0152 50.7382 -108.61 ENERGY: 82500 392.1851 1070.5803 481.2513 84.5542 -34024.9144 1902.7637 0.0000 0.0000 6392.9792 -23700.6006 307.2531 -30093.5798 -23671.0067 306.4539 -489.9484 -465.1038 98084.1606 -22.2200 -22.3618 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 PRESSURE: 83000 177.032 222.812 -60.2501 222.812 -246.081 1.07514 -60.2501 1.07514 478.85 GPRESSURE: 83000 274.7 113.686 -90.4286 237.669 -160.827 136.301 -285.355 -29.2855 381.217 PRESSAVG: 83000 45.0732 -78.5836 28.0196 -78.5836 37.6173 95.1677 28.0196 95.1677 -61.3742 GPRESSAVG: 83000 46.2657 -81.4762 24.6737 -78.415 38.592 92.2482 27.3586 97.25 -63.0366 ENERGY: 83000 419.2334 1157.5248 485.3051 72.1471 -34063.0282 1949.1108 0.0000 0.0000 6382.1932 -23597.5139 306.7347 -29979.7071 -23570.3890 308.7876 136.6003 165.0299 97444.5453 7.1054 7.2737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83500 -878.614 88.4749 -139.013 88.4749 -1036.11 -205.993 -139.013 -205.993 -319.734 GPRESSURE: 83500 -813.161 46.2511 -33.5497 149.708 -1035.71 -123.317 -182.582 72.8208 -296.752 PRESSAVG: 83500 54.9609 -25.2458 -45.5491 -25.2458 -11.2039 14.7814 -45.5491 14.7814 6.34271 GPRESSAVG: 83500 53.8116 -23.8391 -45.0287 -24.4095 -10.8901 14.3084 -44.1814 14.4047 6.90821 ENERGY: 83500 426.4830 1123.4093 483.8359 68.7068 -33960.0376 1876.9743 0.0000 0.0000 6461.0820 -23519.5463 310.5262 -29980.6283 -23488.4904 310.1295 -744.8176 -715.2066 98125.8755 16.6999 16.6099 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 -124.965 78.3533 172.095 78.3533 213.821 -138.578 172.095 -138.578 583.174 GPRESSURE: 84000 10.1421 35.749 85.6171 86.8063 219.016 -91.5426 71.6375 -8.13804 508.355 PRESSAVG: 84000 -10.3358 -20.1008 32.685 -20.1008 -66.6936 -13.1536 32.685 -13.1536 102.318 GPRESSAVG: 84000 -10.9108 -18.0164 34.6451 -22.212 -66.9855 -12.098 29.8349 -13.6242 103.011 ENERGY: 84000 370.6713 1123.4294 495.8414 75.7161 -34194.8587 2034.9746 0.0000 0.0000 6474.6521 -23619.5739 311.1784 -30094.2260 -23586.0506 310.0474 224.0100 245.8378 97614.4663 8.4296 8.3717 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 ============== 732.323 LDB: ============== END OF LOAD BALANCING =============== 732.324 LDB: =============== DONE WITH MIGRATION ================ 732.324 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 732.763 LDB: Largest compute 162 load 0.067217 is 17.1% of average load 0.394034 LDB: Average compute 0.018179 is 4.6% of average load 0.394034 LDB: TIME 732.764 LOAD: AVG 0.394034 MAX 0.420133 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 732.764 LOAD: AVG 0.394034 MAX 0.420133 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 732.764 LOAD: AVG 0.394034 MAX 0.418337 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 732.765 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 732.766 PRESSURE: 84500 134.368 -309.683 407.096 -309.683 88.0085 -393.229 407.096 -393.229 1015.84 GPRESSURE: 84500 98.4676 -44.3867 558.866 -317.814 356.634 -285.293 429.781 -247.841 870.713 PRESSAVG: 84500 -33.6597 -68.3846 91.5158 -68.3846 62.0493 -88.0302 91.5158 -88.0302 -3.11512 GPRESSAVG: 84500 -33.4441 -68.8366 90.6333 -67.3467 62.3932 -87.2641 92.3053 -87.4007 -3.39978 ENERGY: 84500 389.9628 1113.5846 483.8853 76.4360 -34148.3879 1970.1650 0.0000 0.0000 6350.2998 -23764.0545 305.2019 -30114.3543 -23734.2647 307.6757 412.7382 441.9382 97122.1602 8.4248 8.5164 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 185.793 -249.085 -435.23 -249.085 282.326 -279.077 -435.23 -279.077 -501.992 GPRESSURE: 85000 107.751 -399.178 -410.683 -283.661 387.432 -281.153 -199.965 -303.511 -435.722 PRESSAVG: 85000 96.5705 -27.7948 85.4286 -27.7948 38.3696 -13.4968 85.4286 -13.4968 -121.322 GPRESSAVG: 85000 98.0372 -27.0027 85.8409 -31.7077 36.9262 -15.6126 86.1625 -13.2405 -121.237 TIMING: 85000 CPU: 738.29, 0.00866448/step Wall: 739.115, 0.00867309/step, 0.0361379 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85000 384.5467 1090.1881 486.2622 73.3727 -34200.8248 1966.0875 0.0000 0.0000 6439.6152 -23760.7525 309.4945 -30200.3676 -23730.6622 308.3475 -11.2910 19.8204 97295.6440 4.5393 4.5756 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 506.3 87.8925 -345.947 87.8925 332.496 50.756 -345.947 50.756 80.5687 GPRESSURE: 85500 639.809 121.564 -320.129 -9.37496 353.362 -55.571 -324.113 386.761 9.12953 PRESSAVG: 85500 -68.038 -34.3098 -28.6441 -34.3098 84.5874 39.104 -28.6441 39.104 -2.61059 GPRESSAVG: 85500 -68.882 -35.9588 -30.1071 -29.9591 85.6638 41.1316 -27.9135 38.454 -1.87078 ENERGY: 85500 402.5055 1147.6126 453.7195 66.8204 -34193.9573 1923.1105 0.0000 0.0000 6362.4159 -23837.7729 305.7842 -30200.1887 -23810.5905 307.3942 306.4548 334.1004 97545.8898 4.6463 4.9703 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 209.834 190.758 -253.44 190.758 129.36 -116.857 -253.44 -116.857 418.014 GPRESSURE: 86000 261.494 409.132 -291.451 30.7209 2.57127 -244.94 -52.5538 -91.7099 584.576 PRESSAVG: 86000 15.6444 94.8118 -88.1868 94.8118 -38.9082 -106.117 -88.1868 -106.117 34.0655 GPRESSAVG: 86000 17.0166 93.8772 -84.7744 94.5356 -39.7832 -106.831 -90.9344 -103.584 33.4894 ENERGY: 86000 408.4616 1115.0943 498.1990 60.9670 -34258.9098 2041.5649 0.0000 0.0000 6391.7099 -23742.9133 307.1921 -30134.6232 -23716.8943 308.3453 252.4025 282.8803 97725.0503 3.6006 3.5743 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 ============== 749.676 LDB: ============== END OF LOAD BALANCING =============== 749.677 LDB: =============== DONE WITH MIGRATION ================ 749.677 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 750.106 LDB: Largest compute 162 load 0.067636 is 17.1% of average load 0.395029 LDB: Average compute 0.018223 is 4.6% of average load 0.395029 LDB: TIME 750.106 LOAD: AVG 0.395029 MAX 0.415207 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 750.106 LOAD: AVG 0.395029 MAX 0.415207 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 750.106 LOAD: AVG 0.395029 MAX 0.415207 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 750.107 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 750.108 PRESSURE: 86500 409.304 -235.017 -480.913 -235.017 1192.56 -236.25 -480.913 -236.25 106.729 GPRESSURE: 86500 518.745 -74.6734 -368.05 -171.381 1077.18 -347.115 -563.735 -218.382 192.035 PRESSAVG: 86500 -134.145 45.2154 48.8372 45.2154 -20.4565 -86.0472 48.8372 -86.0472 194.819 GPRESSAVG: 86500 -134.874 48.0008 50.1666 42.8954 -19.6561 -85.4523 46.698 -86.2652 194.762 ENERGY: 86500 399.4734 1119.3718 497.7129 66.0752 -34250.9887 2026.2425 0.0000 0.0000 6507.0610 -23635.0517 312.7360 -30142.1127 -23610.9793 308.6585 569.5304 595.9865 97303.1623 13.4058 13.4104 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 529.128 -128.067 -202.868 -128.067 -789.715 711.163 -202.868 711.163 -499.946 GPRESSURE: 87000 373.09 63.3166 -14.0533 -142.698 -620.393 991.753 -176.169 531.502 -436.04 PRESSAVG: 87000 191.341 2.11497 49.9326 2.11497 -152.033 -124.384 49.9326 -124.384 -74.2761 GPRESSAVG: 87000 191.108 2.70391 48.22 2.0489 -150.664 -124.227 53.2107 -126.265 -75.626 ENERGY: 87000 421.3482 1100.0596 488.5579 69.4095 -34072.2805 1920.0711 0.0000 0.0000 6495.9555 -23576.8787 312.2022 -30072.8342 -23551.7962 310.0881 -253.5113 -227.7811 97916.7775 -11.6561 -11.7275 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 284.018 -117.397 -230.211 -117.397 -352.799 24.791 -230.211 24.791 -974.202 GPRESSURE: 87500 345.381 -328.379 -405.667 -5.77431 -426.682 170.803 -207.367 -6.11294 -889.469 PRESSAVG: 87500 186.689 -121.597 48.7931 -121.597 -109.464 28.6926 48.7931 28.6926 -56.8245 GPRESSAVG: 87500 188.003 -122.832 46.8615 -120.202 -110.877 30.9638 48.5668 29.1343 -56.9741 ENERGY: 87500 447.2545 1131.6826 503.2847 72.8213 -34198.1140 2015.4383 0.0000 0.0000 6396.0042 -23631.6285 307.3985 -30027.6327 -23604.8932 310.0652 -347.6610 -323.5900 97553.7644 6.8002 6.7173 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 75.5433 -148.551 175.554 -148.551 287.683 121.725 175.554 121.725 297.865 GPRESSURE: 88000 20.8447 -211.575 434.901 -373.645 512.331 -28.3768 -160.667 141.143 212.313 PRESSAVG: 88000 27.9766 3.60873 -0.932491 3.60873 -77.8583 26.3721 -0.932491 26.3721 42.4001 GPRESSAVG: 88000 26.4823 3.56385 0.0477718 4.16744 -76.7987 24.9262 -2.22883 26.098 41.7728 ENERGY: 88000 398.6217 1120.1347 475.1170 70.1884 -34204.2302 2015.2639 0.0000 0.0000 6410.6563 -23714.2482 308.1027 -30124.9045 -23682.8854 309.2156 220.3636 248.4962 97112.9545 -2.4939 -2.8479 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 ============== 766.983 LDB: ============== END OF LOAD BALANCING =============== 766.983 LDB: =============== DONE WITH MIGRATION ================ 766.984 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 767.421 LDB: Largest compute 149 load 0.071110 is 18.0% of average load 0.394061 LDB: Average compute 0.018174 is 4.6% of average load 0.394061 LDB: TIME 767.421 LOAD: AVG 0.394061 MAX 0.412505 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 767.421 LOAD: AVG 0.394061 MAX 0.412505 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 767.422 LOAD: AVG 0.394061 MAX 0.412505 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 767.422 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 767.423 PRESSURE: 88500 -703.337 -178.573 353.792 -178.573 -336.105 -265.123 353.792 -265.123 633.792 GPRESSURE: 88500 -647.155 -318.375 336.041 32.535 -364.934 -300.741 353.136 7.22913 737.346 PRESSAVG: 88500 0.939573 56.3274 -97.4859 56.3274 -150.621 59.0589 -97.4859 59.0589 146.075 GPRESSAVG: 88500 1.21272 55.9451 -96.8254 57.968 -151.771 58.5843 -94.2612 61.6251 146.407 ENERGY: 88500 412.6886 1145.0054 490.2362 74.9098 -34099.6245 1893.9858 0.0000 0.0000 6360.6766 -23722.1221 305.7006 -30082.7987 -23696.1815 308.8127 -135.2167 -91.5809 97174.4045 -1.2019 -1.3836 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 PRESSURE: 89000 648.354 484.76 3.68842 484.76 -202.179 -1.05627 3.68842 -1.05627 140.199 GPRESSURE: 89000 511.662 191.137 -86.8064 552.816 -185.603 -170.42 10.0108 -27.8159 352.073 PRESSAVG: 89000 7.1636 91.9252 59.3097 91.9252 -142.119 21.9182 59.3097 21.9182 171.899 GPRESSAVG: 89000 7.42466 91.4675 58.0814 92.0283 -142.571 20.6178 58.1195 20.8028 172.4 ENERGY: 89000 410.3184 1093.7537 480.8297 82.6944 -34244.2537 1994.9124 0.0000 0.0000 6442.5720 -23739.1731 309.6366 -30181.7450 -23710.6840 308.3205 195.4581 226.0439 96581.6243 12.3144 12.4179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89500 807.262 193.092 40.4064 193.092 303.974 -55.9244 40.4064 -55.9244 -135.014 GPRESSURE: 89500 854.096 438.339 252.25 49.5025 307.328 -156.434 156.06 9.21992 -78.3034 PRESSAVG: 89500 -60.7178 -17.2443 -29.7622 -17.2443 26.2988 -129.851 -29.7622 -129.851 58.6806 GPRESSAVG: 89500 -59.5728 -15.2052 -29.0114 -19.0488 26.6766 -128.538 -29.8054 -131.321 57.1437 ENERGY: 89500 431.2387 1122.8680 500.6797 74.8939 -34096.1199 2020.5317 0.0000 0.0000 6320.0607 -23625.8472 303.7486 -29945.9080 -23600.0306 308.9221 325.4073 361.0405 97571.3605 8.0872 8.0825 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 -498.224 -64.6476 219.456 -64.6476 -204.394 -43.332 219.456 -43.332 741.5 GPRESSURE: 90000 -549.195 -165.285 239.473 -5.98968 -155.805 85.6289 121.025 -26.2021 816.032 PRESSAVG: 90000 -36.1179 -70.5504 40.8516 -70.5504 -43.614 -101.181 40.8516 -101.181 60.5673 GPRESSAVG: 90000 -38.7968 -71.7561 41.1564 -69.5411 -42.0762 -102.981 40.2214 -99.6569 61.7297 TIMING: 90000 CPU: 781.603, 0.00866268/step Wall: 782.48, 0.00867301/step, 0.0240917 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 433.9734 1091.3131 497.6838 75.8018 -34232.8679 2037.7347 0.0000 0.0000 6428.6144 -23667.7468 308.9658 -30096.3612 -23640.6034 309.1636 12.9605 37.0107 97497.6714 -6.3882 -6.3811 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 ============== 784.371 LDB: ============== END OF LOAD BALANCING =============== 784.371 LDB: =============== DONE WITH MIGRATION ================ 784.372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 784.806 LDB: Largest compute 123 load 0.065436 is 16.6% of average load 0.394162 LDB: Average compute 0.018181 is 4.6% of average load 0.394162 LDB: TIME 784.807 LOAD: AVG 0.394162 MAX 0.420397 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 784.807 LOAD: AVG 0.394162 MAX 0.420397 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 784.807 LOAD: AVG 0.394162 MAX 0.418431 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 784.808 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 784.809 PRESSURE: 90500 667.504 -135.506 379.786 -135.506 -139.186 -143.086 379.786 -143.086 209.49 GPRESSURE: 90500 584.537 -49.7881 296.519 -122.807 -42.4564 -56.1737 271.47 -8.38032 291.588 PRESSAVG: 90500 3.26992 3.6114 -50.3286 3.6114 19.526 55.8493 -50.3286 55.8493 -40.8883 GPRESSAVG: 90500 4.89363 3.93123 -51.473 3.68389 19.9222 59.1738 -50.1868 52.9935 -42.8373 ENERGY: 90500 404.5340 1133.2751 501.1666 77.8902 -34036.5076 1895.4779 0.0000 0.0000 6431.5940 -23592.5698 309.1090 -30024.1638 -23567.1763 310.9740 245.9359 277.8897 97732.0259 -6.0308 -6.0072 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 PRESSURE: 91000 130.616 -121.13 214.204 -121.13 464.82 -521.01 214.204 -521.01 273.137 GPRESSURE: 91000 -22.993 -68.53 261.654 -70.2827 402.483 -640.038 -58.4395 -637.013 609.941 PRESSAVG: 91000 -11.54 64.1458 -41.6352 64.1458 28.7061 -60.9029 -41.6352 -60.9029 -15.5372 GPRESSAVG: 91000 -11.8927 66.2185 -40.8532 62.0961 27.6654 -61.605 -41.8412 -61.6991 -12.8949 ENERGY: 91000 391.7842 1068.7743 480.1950 69.2479 -34223.7601 2038.8206 0.0000 0.0000 6542.1518 -23632.7864 314.4225 -30174.9382 -23602.9085 309.5994 289.5243 329.8103 97989.3596 0.5429 0.9593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91500 -149.858 -582.421 268.174 -582.421 -310.892 160.287 268.174 160.287 380.424 GPRESSURE: 91500 -120.02 -811.855 294.62 -478.554 -213.458 179.773 250.19 85.7131 340.64 PRESSAVG: 91500 -89.5968 -123.642 -5.76663 -123.642 89.3375 167.912 -5.76663 167.912 55.5723 GPRESSAVG: 91500 -88.9415 -124.77 -5.19792 -123.045 88.8908 169.715 -5.23217 170.021 55.3907 ENERGY: 91500 429.1748 1122.1127 497.0025 74.6079 -34058.0995 1844.9068 0.0000 0.0000 6433.9890 -23656.3059 309.2241 -30090.2948 -23628.8105 308.9533 -26.7752 2.3869 97368.9064 18.4377 18.4467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92000 -783.24 -107.303 -369.048 -107.303 -201.84 -443.745 -369.048 -443.745 -911.695 GPRESSURE: 92000 -839.781 -81.4254 -363.681 -173.557 -215.136 -226.222 -289.796 -286.27 -748.638 PRESSAVG: 92000 51.5027 -91.9546 -59.5017 -91.9546 -33.5019 86.2793 -59.5017 86.2793 2.88999 GPRESSAVG: 92000 51.165 -91.31 -60.2844 -92.8764 -31.7042 84.5496 -58.5236 86.8086 1.77496 ENERGY: 92000 432.6369 1104.5316 480.5533 71.6991 -34054.6670 1850.6965 0.0000 0.0000 6427.0664 -23687.4832 308.8914 -30114.5496 -23659.8534 309.6794 -632.2580 -601.1849 97426.1130 6.9636 7.0786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 LDB: ============= START OF LOAD BALANCING ============== 801.836 LDB: ============== END OF LOAD BALANCING =============== 801.836 LDB: =============== DONE WITH MIGRATION ================ 801.837 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 802.27 LDB: Largest compute 149 load 0.066415 is 16.8% of average load 0.395477 LDB: Average compute 0.018246 is 4.6% of average load 0.395477 LDB: TIME 802.27 LOAD: AVG 0.395477 MAX 0.416976 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 802.27 LOAD: AVG 0.395477 MAX 0.416976 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 802.271 LOAD: AVG 0.395477 MAX 0.416976 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 802.272 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 802.273 PRESSURE: 92500 505.42 162.966 153.211 162.966 -23.6996 -244.443 153.211 -244.443 -258.199 GPRESSURE: 92500 512.115 252.702 21.4375 278.642 -8.14494 -309.061 94.0916 -112.93 -97.5922 PRESSAVG: 92500 134.363 -79.7407 -40.1973 -79.7407 -106.727 46.0832 -40.1973 46.0832 -35.7612 GPRESSAVG: 92500 135.057 -80.409 -41.8167 -79.0465 -107.342 46.71 -40.1721 44.9154 -35.9554 ENERGY: 92500 376.9816 1111.0315 500.9147 76.7972 -34047.6804 1857.6415 0.0000 0.0000 6461.4191 -23662.8949 310.5424 -30124.3140 -23633.2990 309.0510 74.5071 135.4592 97807.1784 -2.7083 -2.7469 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 347.491 107.471 113.904 107.471 0.475046 345.059 113.904 345.059 -120.035 GPRESSURE: 93000 329.586 81.5135 321.835 -39.5094 47.5073 -46.7838 133.338 546.715 -90.2376 PRESSAVG: 93000 48.981 -44.416 44.0992 -44.416 -48.8809 -45.7921 44.0992 -45.7921 -43.5284 GPRESSAVG: 93000 48.5456 -44.9563 46.3197 -44.4284 -49.3871 -47.5867 44.3682 -41.7844 -42.8098 ENERGY: 93000 399.6195 1144.0525 495.4080 77.6290 -34087.4968 1960.4233 0.0000 0.0000 6380.7158 -23629.6486 306.6637 -30010.3644 -23601.0809 309.9467 75.9770 95.6187 97882.0356 -14.4761 -14.5504 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 482.897 13.6281 25.6064 13.6281 471.081 71.7918 25.6064 71.7918 122.463 GPRESSURE: 93500 556.254 34.5641 -190.394 -110.444 531.143 254.993 135.063 75.554 81.9609 PRESSAVG: 93500 12.3589 7.74893 4.68705 7.74893 14.9687 56.4504 4.68705 56.4504 8.77767 GPRESSAVG: 93500 13.0075 8.39186 2.82345 7.09852 15.1406 56.3878 3.93134 53.1827 8.28208 ENERGY: 93500 414.1234 1152.4516 490.0926 73.0274 -34310.4540 2051.6693 0.0000 0.0000 6459.1465 -23669.9432 310.4332 -30129.0897 -23641.4364 310.4473 358.8136 389.7859 96570.1252 12.0351 12.1434 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 PRESSURE: 94000 112.808 89.0979 189.445 89.0979 75.7049 -387.583 189.445 -387.583 624.94 GPRESSURE: 94000 337.152 206.23 29.9688 -34.6895 32.0628 -610.241 307.888 -176.416 519.075 PRESSAVG: 94000 87.4297 -3.39302 -13.2282 -3.39302 -134.405 59.4944 -13.2282 59.4944 35.3455 GPRESSAVG: 94000 87.6561 -4.74161 -12.9882 -1.03335 -134.906 59.4298 -13.3429 58.9379 35.5206 ENERGY: 94000 432.5314 1135.1425 486.9141 80.9731 -34214.7919 2010.7322 0.0000 0.0000 6443.6526 -23624.8460 309.6885 -30068.4986 -23597.4500 311.0402 271.1510 296.0966 97239.1459 -3.8766 -3.9098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 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 LDB: ============= START OF LOAD BALANCING ============== 819.131 LDB: ============== END OF LOAD BALANCING =============== 819.131 LDB: =============== DONE WITH MIGRATION ================ 819.132 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 819.563 LDB: Largest compute 149 load 0.066283 is 16.9% of average load 0.392978 LDB: Average compute 0.018123 is 4.6% of average load 0.392978 LDB: TIME 819.564 LOAD: AVG 0.392978 MAX 0.412601 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 819.564 LOAD: AVG 0.392978 MAX 0.412601 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 819.564 LOAD: AVG 0.392978 MAX 0.412601 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 819.565 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 819.566 PRESSURE: 94500 296.317 278.879 -196.908 278.879 -267.544 156.456 -196.908 156.456 -343.256 GPRESSURE: 94500 301.999 382.422 37.9864 389.957 -374.951 193.651 -379.923 134.977 -156.38 PRESSAVG: 94500 44.9847 -102.624 -99.7811 -102.624 -17.0159 -5.17 -99.7811 -5.17 27.0069 GPRESSAVG: 94500 44.5393 -99.5345 -99.9313 -104.292 -16.2754 -2.8113 -99.8665 -4.21364 26.747 ENERGY: 94500 450.9391 1140.8780 483.5181 69.9237 -34318.6680 2051.1897 0.0000 0.0000 6501.9982 -23620.2212 312.4927 -30122.2194 -23590.9856 312.6196 -104.8274 -76.4442 96809.2973 18.3252 18.3369 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 530.211 -115.582 -227.261 -115.582 -464.131 -73.7114 -227.261 -73.7114 -163.166 GPRESSURE: 95000 493.059 -160.07 -391.485 -107.443 -406.005 193.145 -134.509 -142.408 -132.621 PRESSAVG: 95000 120.201 4.32768 -37.6421 4.32768 -95.3458 82.4327 -37.6421 82.4327 -48.6264 GPRESSAVG: 95000 120.148 2.8309 -37.62 4.59041 -94.9595 80.992 -37.3592 82.4466 -48.7153 TIMING: 95000 CPU: 824.954, 0.00867008/step Wall: 825.885, 0.00868102/step, 0.012057 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95000 414.8435 1128.5102 484.8194 82.6898 -34095.3727 1872.1254 0.0000 0.0000 6514.6829 -23597.7015 313.1023 -30112.3844 -23566.2771 311.7888 -32.3623 -15.1889 97360.5827 -7.9236 -7.8422 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 PRESSURE: 95500 40.1397 -429.266 -95.0884 -429.266 -855.323 -346.697 -95.0884 -346.697 738.632 GPRESSURE: 95500 84.6376 -307.575 -269.994 -303.213 -685.201 -463.55 -47.3037 -200.714 636.35 PRESSAVG: 95500 -40.8079 13.6721 141.49 13.6721 -92.5866 25.1514 141.49 25.1514 147.181 GPRESSAVG: 95500 -40.1466 14.0222 140.564 16.1279 -92.8494 25.141 141.265 24.3784 147.623 ENERGY: 95500 412.4538 1124.9454 488.0482 74.8386 -34234.8231 2049.3557 0.0000 0.0000 6519.7789 -23565.4025 313.3472 -30085.1814 -23535.2630 312.1594 -25.5170 11.9287 97840.2472 4.5953 4.8758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96000 726.177 97.9478 265.918 97.9478 373.56 -297.019 265.918 -297.019 -755.364 GPRESSURE: 96000 784.864 125.18 384.864 188.896 323.077 -196.867 324.104 -265.111 -639.547 PRESSAVG: 96000 26.0698 -87.76 56.9802 -87.76 18.7183 -64.4254 56.9802 -64.4254 -70.8898 GPRESSAVG: 96000 25.8461 -87.589 58.5454 -88.3723 18.2619 -64.5166 57.1069 -63.2025 -70.6833 ENERGY: 96000 443.6269 1088.4114 476.4225 73.3709 -34243.7382 1993.4534 0.0000 0.0000 6513.2426 -23655.2106 313.0331 -30168.4532 -23622.7004 311.3212 114.7912 156.1314 97155.1009 -8.7006 -8.8585 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 ============== 836.401 LDB: ============== END OF LOAD BALANCING =============== 836.401 LDB: =============== DONE WITH MIGRATION ================ 836.402 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 836.844 LDB: Largest compute 110 load 0.070577 is 17.8% of average load 0.395949 LDB: Average compute 0.018278 is 4.6% of average load 0.395949 LDB: TIME 836.844 LOAD: AVG 0.395949 MAX 0.416143 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 836.845 LOAD: AVG 0.395949 MAX 0.416143 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 836.845 LOAD: AVG 0.395949 MAX 0.416143 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 836.846 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 836.846 PRESSURE: 96500 -1252.12 379.552 -226.792 379.552 -293.658 117.951 -226.792 117.951 -141.904 GPRESSURE: 96500 -1161.04 378.531 -118.025 215.945 -328.859 -4.06173 -166.953 -35.2676 -95.6223 PRESSAVG: 96500 10.6652 -138.041 83.2261 -138.041 58.4842 -5.90685 83.2261 -5.90685 -21.3566 GPRESSAVG: 96500 10.8322 -137.27 81.1032 -139.116 59.3415 -6.20062 84.2086 -6.97885 -21.7554 ENERGY: 96500 438.3339 1156.5340 505.9483 76.4611 -34222.7944 1969.3018 0.0000 0.0000 6476.0726 -23600.1426 311.2466 -30076.2152 -23568.9370 311.3246 -562.5611 -528.5059 97516.5868 15.9309 16.1394 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 PRESSURE: 97000 -252.077 -332.622 331.99 -332.622 44.1452 -188.494 331.99 -188.494 109.402 GPRESSURE: 97000 -142.592 -18.4121 373.722 -345.249 332.944 -282.415 472.033 -78.6087 -190.961 PRESSAVG: 97000 36.4096 67.5095 64.963 67.5095 72.1716 23.7106 64.963 23.7106 -15.341 GPRESSAVG: 97000 35.8483 68.9699 66.571 65.2105 73.0005 25.9203 64.599 25.6981 -15.2123 ENERGY: 97000 400.4937 1130.3957 498.1120 73.0521 -34144.1313 1875.3098 0.0000 0.0000 6446.4873 -23720.2807 309.8247 -30166.7680 -23694.2186 311.0491 -32.8433 -0.2026 97029.2247 31.0801 31.2122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97500 -311.946 249.382 -142.083 249.382 -603.803 197.482 -142.083 197.482 281.379 GPRESSURE: 97500 -148.454 137.642 -316.943 311.81 -672.065 187.508 24.3644 216.472 268.868 PRESSAVG: 97500 -121.068 13.4074 -117.421 13.4074 42.6393 -27.6279 -117.421 -27.6279 84.0391 GPRESSAVG: 97500 -119.046 10.1983 -118.472 14.7696 42.6374 -26.8468 -118.333 -28.0995 81.3993 ENERGY: 97500 395.3503 1142.4064 488.5724 66.2885 -34285.9811 1970.0828 0.0000 0.0000 6471.5941 -23751.6867 311.0314 -30223.2809 -23721.0978 309.8801 -211.4563 -183.8836 96947.5292 1.8702 1.6635 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 36.7789 -298.532 -95.5251 -298.532 937.515 368.046 -95.5251 368.046 868.064 GPRESSURE: 98000 189.855 -40.6921 32.3617 -169.56 900.96 160.671 -83.0667 411.405 866.288 PRESSAVG: 98000 -27.9192 57.2663 -21.957 57.2663 -48.1376 68.6446 -21.957 68.6446 8.81475 GPRESSAVG: 98000 -29.8646 60.0425 -21.5786 57.255 -47.6605 67.4703 -20.0968 69.1908 10.6755 ENERGY: 98000 405.7205 1134.0363 502.0713 65.5268 -34292.2675 2061.6918 0.0000 0.0000 6503.5602 -23619.6606 312.5677 -30123.2208 -23592.1803 309.2638 614.1193 652.3677 97195.6370 -22.4140 -22.2832 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 ============== 853.755 LDB: ============== END OF LOAD BALANCING =============== 853.755 LDB: =============== DONE WITH MIGRATION ================ 853.756 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 854.191 LDB: Largest compute 162 load 0.070246 is 17.8% of average load 0.393544 LDB: Average compute 0.018153 is 4.6% of average load 0.393544 LDB: TIME 854.192 LOAD: AVG 0.393544 MAX 0.420104 PROXIES: TOTAL 90 MAXPE 7 MAXPATCH 8 None MEM: 198.891 MB LDB: TIME 854.192 LOAD: AVG 0.393544 MAX 0.420104 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: TIME 854.192 LOAD: AVG 0.393544 MAX 0.417981 PROXIES: TOTAL 98 MAXPE 8 MAXPATCH 10 RefineTorusLB MEM: 198.891 MB LDB: ============== END OF LOAD BALANCING =============== 854.193 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 854.194 PRESSURE: 98500 445.737 -81.476 -49.7537 -81.476 772.203 176.641 -49.7537 176.641 269.812 GPRESSURE: 98500 304.278 -104.09 -43.8622 9.01783 905.521 128.407 45.94 183.516 391.523 PRESSAVG: 98500 -98.851 45.2272 79.456 45.2272 98.2576 75.1691 79.456 75.1691 9.76517 GPRESSAVG: 98500 -99.2697 44.3448 81.4261 45.9622 97.5322 73.509 79.6312 77.4981 11.2723 ENERGY: 98500 413.4067 1125.0062 494.7139 73.9276 -34202.5165 2006.7824 0.0000 0.0000 6460.4920 -23628.1876 310.4978 -30088.6797 -23598.1726 310.0967 495.9169 533.7740 97025.7243 3.0573 3.1783 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 PRESSURE: 99000 215.018 -242.336 -296.096 -242.336 1242.05 -171.967 -296.096 -171.967 7.04753 GPRESSURE: 99000 223.378 -98.5484 -375.875 -117.395 1250.29 -39.6374 -351.729 -135.197 72.7866 PRESSAVG: 99000 -73.3661 -29.136 47.7388 -29.136 178.03 18.711 47.7388 18.711 -82.1283 GPRESSAVG: 99000 -72.1514 -29.9001 44.3462 -28.3304 177.59 21.4136 47.3616 16.4178 -82.8294 ENERGY: 99000 387.7192 1138.7896 482.3724 75.5153 -34330.9125 2064.8844 0.0000 0.0000 6443.2858 -23738.3459 309.6709 -30181.6318 -23711.2325 310.0410 488.0399 515.4865 97261.5167 7.5120 7.5363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99500 10.3326 263.562 -45.9838 263.562 -336.257 65.8931 -45.9838 65.8931 -84.5096 GPRESSURE: 99500 -164.306 311.702 -125.803 283.926 -128.099 158.449 158.966 326.924 -54.0662 PRESSAVG: 99500 -155.126 -36.3697 -92.9584 -36.3697 118.096 37.4401 -92.9584 37.4401 31.249 GPRESSAVG: 99500 -155.848 -34.0561 -89.8696 -36.8959 118.316 35.0028 -93.4603 38.9389 31.7807 ENERGY: 99500 407.3790 1136.9550 477.2317 76.2921 -34053.7461 1889.2618 0.0000 0.0000 6460.0897 -23606.5369 310.4785 -30066.6266 -23578.3518 309.4372 -136.8113 -115.4904 98184.0731 -1.9269 -1.9171 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 PRESSURE: 100000 -669.939 -201.483 -9.52545 -201.483 1.1318 63.0441 -9.52545 63.0441 -656.874 GPRESSURE: 100000 -600.184 -131.029 168.384 -376.211 48.3815 28.9883 -142.49 86.9588 -661.869 PRESSAVG: 100000 -38.6152 85.2169 11.4088 85.2169 44.9837 -33.1214 11.4088 -33.1214 -30.8926 GPRESSAVG: 100000 -39.1362 82.963 11.3676 84.6849 44.6153 -31.6302 10.2779 -35.6834 -30.3503 TIMING: 100000 CPU: 868.225, 0.00865428/step Wall: 869.198, 0.00866262/step, 0 hours remaining, 198.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 416.6154 1112.5192 481.1101 69.8195 -34186.4920 1949.8949 0.0000 0.0000 6421.8783 -23734.6547 308.6420 -30156.5330 -23707.9342 308.9370 -441.8937 -404.5572 97867.0348 -8.1747 -8.2904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 100000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 100000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 869.825073 CPUTime: 868.708923 Memory: 199.222656 MB