Charm++> Running on MPI version: 3.0 Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE) Charm++> Running in non-SMP mode: numPes 128 Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 4 unique compute nodes (32-way SMP). Info: NAMD 2.10 for CRAY-XE-MPI Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60601 for mpi-crayxt Info: Built Fri Jan 16 13:10:30 CET 2015 by lorand on hexagon-2 Info: 1 NAMD 2.10 CRAY-XE-MPI 128 nid01057 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0790601 s Info: 3307.03 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil1.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128_nocaps TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE mini.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 66.11 0 0 Info: PERIODIC CELL BASIS 2 0 70 0 Info: PERIODIC CELL BASIS 3 0 0 84.1403 Info: PERIODIC CELL CENTER 32.1805 44.0685 44.0365 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil1.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil1.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil1 Info: RESTART FILENAME equil1 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 72 72 88 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.10_CRAY-XE-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.10_CRAY-XE-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1455281770 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB mini.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.08501 Info: TIME FOR READING PDB FILE: 0.166924 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 36019 ATOMS Info: 29595 BONDS Info: 38936 ANGLES Info: 45425 DIHEDRALS Info: 320 IMPROPERS Info: 29 CROSSTERMS Info: 0 EXCLUSIONS Info: 29326 RIGID BONDS Info: 78731 DEGREES OF FREEDOM Info: 12998 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 12998 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 211356 amu Info: TOTAL CHARGE = 6.82659e-06 e Info: MASS DENSITY = 0.901373 g/cm^3 Info: ATOM DENSITY = 0.0925044 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 20.6989 s, 3320.61 MB of memory in use Info: Startup phase 0 took 0.00133204 s, 3320.61 MB of memory in use Info: ADDED 113936 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.116208 s, 3330.48 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556 Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000338421 AT 12.039 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.15745e-16 AT 11.9974 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Startup phase 2 took 0.00346303 s, 3330.48 MB of memory in use Info: Startup phase 3 took 0.000970125 s, 3330.48 MB of memory in use Info: Startup phase 4 took 0.000439882 s, 3330.48 MB of memory in use Info: Startup phase 5 took 0.000218153 s, 3330.48 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0581278 0.00362467 -0.0632013 Info: LARGEST PATCH (1) HAS 572 ATOMS Info: TORUS A SIZE 128 USING 0 32 64 96 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 97 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.022434 s, 3337.09 MB of memory in use Info: PME using 36 and 36 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 7 11 15 19 23 27 29 31 35 ... Info: PME TRANS LOCATIONS: 1 5 9 13 14 17 21 25 30 33 ... Info: PME USING 36 GRID NODES AND 36 TRANS NODES Info: Startup phase 7 took 0.0068109 s, 3337.09 MB of memory in use Info: Startup phase 8 took 0.00515389 s, 3337.09 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0155401 s, 3337.09 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: Startup phase 10 took 0.00161409 s, 3337.09 MB of memory in use Info: useSync: 1 useProxySync: 0 Info: Startup phase 11 took 0.00103998 s, 3337.09 MB of memory in use Info: Startup phase 12 took 0.000101805 s, 3337.09 MB of memory in use Info: Finished startup at 20.8742 s, 3337.09 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. PRESSURE: 0 1534.3 73.0227 -88.0313 73.0227 1598.64 0.870286 -88.0313 0.870286 1994.03 GPRESSURE: 0 1752.38 30.8515 -33.8889 40.9063 1806.12 57.321 -48.3557 50.8545 1694.79 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 175.1985 2166.2837 5656.7822 12.6572 -101089.8658 6471.0277 0.0000 0.0000 24350.2990 -62257.6174 311.2783 -86607.9164 -62252.8742 311.2783 1708.9923 1751.0982 389376.0663 1708.9923 1751.0982 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 21.0376 LDB: ============== END OF LOAD BALANCING =============== 21.039 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21.0406 LDB: ============= START OF LOAD BALANCING ============== 21.5634 LDB: Largest compute 256 load 0.142735 is 60.2% of average load 0.237118 LDB: Average compute 0.010110 is 4.3% of average load 0.237118 LDB: Partitioning computes with target load 0.023712 LDB: Increased migratable compute count from 2352 to 2877 LDB: Largest unpartitionable compute is 0.017261 LDB: ============== END OF LOAD BALANCING =============== 21.5687 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21.573 Info: Initial time: 128 CPUs 0.0164244 s/step 0.0950483 days/ns 3337.09 MB memory LDB: ============= START OF LOAD BALANCING ============== 21.7046 LDB: ============== END OF LOAD BALANCING =============== 21.7056 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21.7082 LDB: ============= START OF LOAD BALANCING ============== 22.2246 LDB: Largest compute 1664 load 0.026145 is 11.1% of average load 0.234805 LDB: Average compute 0.008206 is 3.5% of average load 0.234805 LDB: TIME 22.2287 LOAD: AVG 0.234805 MAX 0.513882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3337.09 MB LDB: TIME 22.2382 LOAD: AVG 0.234805 MAX 0.281746 PROXIES: TOTAL 1048 MAXPE 17 MAXPATCH 18 TorusLB MEM: 3337.09 MB LDB: ============== END OF LOAD BALANCING =============== 22.2474 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22.2524 Info: Initial time: 128 CPUs 0.0159342 s/step 0.0922118 days/ns 3349.09 MB memory LDB: ============= START OF LOAD BALANCING ============== 22.6599 LDB: Largest compute 3088 load 0.036094 is 11.6% of average load 0.309912 LDB: Average compute 0.010646 is 3.4% of average load 0.309912 LDB: TIME 22.6638 LOAD: AVG 0.309912 MAX 0.399135 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3361.09 MB LDB: TIME 22.6659 LOAD: AVG 0.309912 MAX 0.399135 PROXIES: TOTAL 1048 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3361.09 MB LDB: TIME 22.7065 LOAD: AVG 0.309912 MAX 0.326761 PROXIES: TOTAL 1148 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3361.09 MB LDB: ============== END OF LOAD BALANCING =============== 22.7114 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22.7155 Info: Initial time: 128 CPUs 0.0101457 s/step 0.0587135 days/ns 3367.09 MB memory LDB: ============= START OF LOAD BALANCING ============== 23.1202 LDB: Largest compute 1664 load 0.035494 is 11.3% of average load 0.312966 LDB: Average compute 0.010689 is 3.4% of average load 0.312966 LDB: TIME 23.1241 LOAD: AVG 0.312966 MAX 0.391222 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3367.09 MB LDB: TIME 23.1264 LOAD: AVG 0.312966 MAX 0.391222 PROXIES: TOTAL 1148 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3367.09 MB LDB: TIME 23.1438 LOAD: AVG 0.312966 MAX 0.329839 PROXIES: TOTAL 1149 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3367.09 MB LDB: ============== END OF LOAD BALANCING =============== 23.1469 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23.1504 Info: Benchmark time: 128 CPUs 0.00995695 s/step 0.0576212 days/ns 3367.09 MB memory Info: Benchmark time: 128 CPUs 0.00899755 s/step 0.0520692 days/ns 3367.09 MB memory Info: Benchmark time: 128 CPUs 0.00893512 s/step 0.0517079 days/ns 3373.09 MB memory Info: Benchmark time: 128 CPUs 0.008955 s/step 0.0518229 days/ns 3373.09 MB memory Info: Benchmark time: 128 CPUs 0.0089548 s/step 0.0518218 days/ns 3373.09 MB memory Info: Benchmark time: 128 CPUs 0.00909913 s/step 0.052657 days/ns 3373.09 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.018 seconds, 3541.715 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.005 seconds, 3541.715 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -702.34 120.313 -257.816 120.313 -712.478 213.892 -257.816 213.892 -667.033 GPRESSURE: 500 -512.681 148.655 -202.554 281.94 -437.753 187.448 -159.509 358.416 -561.309 PRESSAVG: 500 115.015 15.0131 -9.55217 15.0131 119.476 36.8902 -9.55217 36.8902 15.8505 GPRESSAVG: 500 114.899 14.7569 -11.2914 15.5379 119.851 38.1806 -11.1991 38.1643 14.8693 TIMING: 500 CPU: 5.41593, 0.0107083/step Wall: 5.41593, 0.0107083/step, 0.295964 hours remaining, 3541.714844 MB of memory in use. ENERGY: 500 1564.8825 8885.4241 6718.6559 83.0868 -85467.6964 2301.7253 0.0000 0.0000 24366.5145 -41547.4072 311.4856 -65913.9217 -39177.5502 210.7655 -693.9503 -503.9142 389492.1219 83.4471 83.2064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.010 seconds, 3613.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.005 seconds, 3613.855 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -355.452 59.0053 -134.142 59.0053 62.4192 103.751 -134.142 103.751 83.4787 GPRESSURE: 1000 -236.102 164.791 -116.951 99.658 -9.19861 -13.5 -66.2068 200.14 168.362 PRESSAVG: 1000 -134.191 -69.7602 22.6251 -69.7602 -86.381 8.43762 22.6251 8.43762 0.599886 GPRESSAVG: 1000 -134.618 -69.9653 22.3729 -69.4635 -87.1587 7.828 23.2451 9.7461 0.515036 TIMING: 1000 CPU: 10.2201, 0.00960825/step Wall: 10.2201, 0.00960825/step, 0.264227 hours remaining, 3613.855469 MB of memory in use. ENERGY: 1000 1788.8217 10158.5829 6924.2867 86.3005 -81594.1931 1687.2894 0.0000 0.0000 24244.1776 -36704.7344 309.9218 -60948.9120 -36047.2507 287.3924 -69.8513 -25.6460 387730.0748 -73.3239 -73.7538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -371.428 121.244 -98.608 121.244 -802.057 -181.419 -98.608 -181.419 -297.181 GPRESSURE: 1500 -498.532 88.4216 -42.9584 6.02863 -670.748 -135.394 -50.0442 -103.755 -215.081 PRESSAVG: 1500 -236.403 -4.30642 -42.2587 -4.30642 -189.218 -11.9829 -42.2587 -11.9829 -4.88852 GPRESSAVG: 1500 -237.469 -4.3926 -42.5263 -5.5744 -188.852 -11.9208 -41.7189 -11.6222 -4.84135 TIMING: 1500 CPU: 15.3013, 0.0101625/step Wall: 15.3013, 0.0101625/step, 0.278057 hours remaining, 3637.855469 MB of memory in use. ENERGY: 1500 1894.8473 10284.1032 7007.4456 96.3070 -79879.4615 1159.0398 0.0000 0.0000 24279.4455 -35158.2730 310.3726 -59437.7185 -34756.6242 303.4645 -490.2220 -461.4537 384557.1466 -143.5033 -143.7211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.012 seconds, 3637.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.005 seconds, 3637.855 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 38.5137 LDB: ============== END OF LOAD BALANCING =============== 38.5148 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38.5174 LDB: ============= START OF LOAD BALANCING ============== 38.9498 LDB: Largest compute 1840 load 0.068542 is 22.4% of average load 0.305981 LDB: Average compute 0.010485 is 3.4% of average load 0.305981 LDB: TIME 38.954 LOAD: AVG 0.305981 MAX 0.429141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3637.86 MB LDB: TIME 38.9561 LOAD: AVG 0.305981 MAX 0.429141 PROXIES: TOTAL 1149 MAXPE 18 MAXPATCH 19 RefineTorusLB MEM: 3637.86 MB LDB: TIME 38.9814 LOAD: AVG 0.305981 MAX 0.322622 PROXIES: TOTAL 1161 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3637.86 MB LDB: ============== END OF LOAD BALANCING =============== 38.9848 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38.9886 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.009 seconds, 3649.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.005 seconds, 3649.855 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -474.782 -26.239 -14.112 -26.239 -381.559 84.3234 -14.112 84.3234 365.769 GPRESSURE: 2000 -493.581 -202.676 27.9477 -63.9417 -207.249 -48.7689 -55.8481 0.762043 263.034 PRESSAVG: 2000 -284.183 -3.60787 -51.282 -3.60787 -162.485 3.03113 -51.282 3.03113 -4.73423 GPRESSAVG: 2000 -282.442 -3.92538 -51.2661 -2.69264 -162.517 1.29672 -52.6528 2.37775 -6.35352 TIMING: 2000 CPU: 20.3144, 0.0100262/step Wall: 20.3144, 0.0100262/step, 0.272934 hours remaining, 3649.855469 MB of memory in use. ENERGY: 2000 1911.1412 10558.4221 6984.1314 97.4939 -79780.8445 1214.8941 0.0000 0.0000 24385.2171 -34629.5447 311.7247 -59014.7618 -34366.3750 310.1424 -163.5240 -145.9320 381753.1872 -150.4674 -150.4375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -570.913 6.44187 190.032 6.44187 -290.249 -297.045 190.032 -297.045 -170.582 GPRESSURE: 2500 -485.835 -152.268 213.02 54.4577 -370.539 -243.826 327.684 -229.749 -117.471 PRESSAVG: 2500 -430.353 -12.5603 -21.1698 -12.5603 -230.466 -43.0396 -21.1698 -43.0396 -8.71764 GPRESSAVG: 2500 -430.154 -12.7054 -22.3846 -13.2445 -231.473 -42.5587 -19.6845 -42.6936 -7.31087 TIMING: 2500 CPU: 24.8687, 0.00910862/step Wall: 24.8687, 0.00910862/step, 0.246692 hours remaining, 3655.855469 MB of memory in use. ENERGY: 2500 1882.6124 10438.9843 7004.9136 91.3496 -79203.2905 800.3372 0.0000 0.0000 24439.4136 -34545.6798 312.4175 -58985.0933 -34220.9427 311.3725 -343.9145 -324.6151 380806.5429 -223.1790 -222.9792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.010 seconds, 3655.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.005 seconds, 3655.855 MB of memory in use WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.009 seconds, 3679.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 -444.614 -29.6751 -249.584 -29.6751 -635.521 -203.082 -249.584 -203.082 505.766 GPRESSURE: 3000 -277.317 -125.346 -207.467 -79.1514 -618.664 -291.66 -295.706 -247.368 406.636 PRESSAVG: 3000 -385.106 -12.9205 -40.8604 -12.9205 -294.714 23.3724 -40.8604 23.3724 14.3014 GPRESSAVG: 3000 -384.982 -13.4255 -40.9068 -13.3097 -294.606 24.1833 -41.2928 23.5839 15.5222 TIMING: 3000 CPU: 29.5496, 0.00936189/step Wall: 29.5496, 0.00936189/step, 0.252251 hours remaining, 3679.855469 MB of memory in use. ENERGY: 3000 1922.0769 10514.4866 6975.7194 81.4577 -79825.5738 1048.2818 0.0000 0.0000 24223.1865 -35060.3647 309.6534 -59283.5512 -34944.5164 311.9687 -191.4565 -163.1149 376249.2999 -221.8396 -221.3554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 53.3992 LDB: ============== END OF LOAD BALANCING =============== 53.4002 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53.4028 LDB: ============= START OF LOAD BALANCING ============== 53.7873 LDB: Largest compute 1840 load 0.101357 is 32.4% of average load 0.312681 LDB: Average compute 0.010685 is 3.4% of average load 0.312681 LDB: TIME 53.7914 LOAD: AVG 0.312681 MAX 0.372843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3679.86 MB LDB: TIME 53.7935 LOAD: AVG 0.312681 MAX 0.372843 PROXIES: TOTAL 1161 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3679.86 MB LDB: TIME 53.8093 LOAD: AVG 0.312681 MAX 0.329481 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3679.86 MB LDB: ============== END OF LOAD BALANCING =============== 53.8125 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53.8161 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.009 seconds, 3697.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 -526.866 100.205 -94.9744 100.205 -322.46 95.1946 -94.9744 95.1946 -730.142 GPRESSURE: 3500 -509.188 -45.9049 -133.032 231.067 -258.378 53.4502 -88.5118 83.6993 -759.988 PRESSAVG: 3500 -331.589 -49.8643 -14.7596 -49.8643 -247.442 3.19558 -14.7596 3.19558 -1.27886 GPRESSAVG: 3500 -332.111 -49.0522 -15.9372 -50.3549 -247.379 2.68047 -14.5921 4.55315 -1.39978 TIMING: 3500 CPU: 34.2505, 0.00940179/step Wall: 34.2505, 0.00940179/step, 0.25202 hours remaining, 3697.855469 MB of memory in use. ENERGY: 3500 1870.6245 10467.3978 6902.0994 92.7707 -79655.7679 970.4664 0.0000 0.0000 24344.2671 -35008.1421 311.2012 -59352.4092 -34856.8007 311.6653 -526.4894 -509.1845 373898.9401 -193.4366 -193.6298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.012 seconds, 3703.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 -629.153 166.949 -142.887 166.949 -493.82 188.045 -142.887 188.045 -379.515 GPRESSURE: 4000 -690.359 -49.3678 -230.533 130.415 -451.193 282.355 -31.343 67.2755 -377.297 PRESSAVG: 4000 -374.064 -33.4903 1.29531 -33.4903 -268.324 -9.27144 1.29531 -9.27144 9.3382 GPRESSAVG: 4000 -374.663 -33.5231 1.24189 -34.0267 -268.957 -6.56141 2.52217 -10.7875 10.2423 TIMING: 4000 CPU: 38.8904, 0.00927969/step Wall: 38.8904, 0.00927969/step, 0.247458 hours remaining, 3703.855469 MB of memory in use. ENERGY: 4000 1942.3728 10580.3637 6957.8857 91.5154 -79795.1691 779.3996 0.0000 0.0000 24361.5307 -35082.1012 311.4219 -59443.6318 -35007.3980 311.2568 -500.8294 -506.2829 373086.6459 -211.0166 -211.1259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.009 seconds, 3715.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 -216.845 11.5821 48.1162 11.5821 -327.579 7.85869 48.1162 7.85869 -69.9099 GPRESSURE: 4500 -231.955 1.29852 170.918 179.2 -232.308 -27.899 131.439 -126.974 -51.5849 PRESSAVG: 4500 -299.796 13.7645 18.0817 13.7645 -238.176 26.4202 18.0817 26.4202 -9.32107 GPRESSAVG: 4500 -300.413 12.9717 19.2719 13.0808 -237.176 26.1715 16.2504 24.1882 -10.3608 TIMING: 4500 CPU: 43.5674, 0.00935399/step Wall: 43.5674, 0.00935399/step, 0.24814 hours remaining, 3715.855469 MB of memory in use. ENERGY: 4500 1890.4105 10473.2198 6978.6428 98.7547 -80291.6455 941.2579 0.0000 0.0000 24230.1409 -35679.2188 309.7423 -59909.3598 -35513.6323 310.6943 -204.7781 -171.9495 368472.5649 -182.4309 -182.6498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 68.3358 LDB: ============== END OF LOAD BALANCING =============== 68.3369 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68.3394 LDB: ============= START OF LOAD BALANCING ============== 68.7158 LDB: Largest compute 1840 load 0.106946 is 33.6% of average load 0.317844 LDB: Average compute 0.010887 is 3.4% of average load 0.317844 LDB: TIME 68.72 LOAD: AVG 0.317844 MAX 0.367107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3715.86 MB LDB: TIME 68.7225 LOAD: AVG 0.317844 MAX 0.367107 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3715.86 MB LDB: TIME 68.7339 LOAD: AVG 0.317844 MAX 0.33516 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3715.86 MB LDB: ============== END OF LOAD BALANCING =============== 68.7373 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68.7409 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.010 seconds, 3727.855 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5000 TO 310 KELVIN. PRESSURE: 5000 -225.764 -7.10848 127.586 -7.10848 -141.812 -343.676 127.586 -343.676 338.434 GPRESSURE: 5000 -107.705 -75.2047 396.766 51.1933 -44.221 -275.283 220.68 -297.671 299.194 PRESSAVG: 5000 -343.069 -69.5026 -13.2379 -69.5026 -309.322 32.2614 -13.2379 32.2614 -7.28494 GPRESSAVG: 5000 -343.406 -70.6288 -14.7907 -70.4273 -309.097 33.8493 -11.064 32.105 -7.37036 TIMING: 5000 CPU: 48.2796, 0.00942452/step Wall: 48.2796, 0.00942452/step, 0.248703 hours remaining, 3727.855469 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 1912.0242 10410.1998 6944.9858 79.1476 -80028.2856 804.0133 0.0000 0.0000 24316.7408 -35561.1741 310.8494 -59877.9149 -35325.4483 310.0499 -9.7142 49.0894 365514.7912 -219.8922 -219.9578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -527.202 -199.623 -103.67 -199.623 -533.258 -109.347 -103.67 -109.347 -228.153 GPRESSURE: 5500 -596.886 -213.02 42.0218 -133.289 -349.368 12.0939 -119.126 -226.575 -345.453 PRESSAVG: 5500 -346.123 -37.3358 -19.6925 -37.3358 -246.167 -15.5303 -19.6925 -15.5303 8.50895 GPRESSAVG: 5500 -347.263 -36.3419 -20.2734 -37.2844 -246.786 -14.3389 -21.1219 -15.8871 7.75247 TIMING: 5500 CPU: 52.9303, 0.00930138/step Wall: 52.9303, 0.00930138/step, 0.244161 hours remaining, 3739.988281 MB of memory in use. ENERGY: 5500 1846.1799 10571.4095 6930.8896 89.1363 -80415.5965 1014.6512 0.0000 0.0000 24054.6299 -35908.7000 307.4987 -59963.3299 -35819.7312 310.7502 -429.5375 -430.5691 365837.8329 -194.5938 -195.4323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 -301.085 -109.84 45.244 -109.84 -134.405 -226.607 45.244 -226.607 144.269 GPRESSURE: 6000 -234.751 -65.4109 8.37962 -221.655 -133.062 -225.266 112.627 -204.808 137.474 PRESSAVG: 6000 -322.513 -41.2195 58.1048 -41.2195 -287.144 11.3085 58.1048 11.3085 -3.182 GPRESSAVG: 6000 -322.451 -41.3314 58.9556 -41.3507 -288.544 11.9579 58.6384 11.1546 -2.36364 TIMING: 6000 CPU: 57.6281, 0.00939553/step Wall: 57.6281, 0.00939553/step, 0.245328 hours remaining, 3739.988281 MB of memory in use. ENERGY: 6000 1870.1664 10394.0731 6994.1552 99.8939 -80135.0271 779.1194 0.0000 0.0000 24291.7372 -35705.8819 310.5297 -59997.6191 -35502.5527 309.0751 -97.0739 -76.7797 364218.1109 -204.2796 -204.4530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -410.427 133.385 165.159 133.385 -366.144 -88.5479 165.159 -88.5479 -100.877 GPRESSURE: 6500 -453.55 103.858 255.919 99.865 -335.407 -39.6702 115.729 -199.341 -101.01 PRESSAVG: 6500 -342.624 -18.4713 19.6427 -18.4713 -278.589 -4.55375 19.6427 -4.55375 -9.61107 GPRESSAVG: 6500 -339.963 -18.7209 20.6029 -18.3186 -280.538 -5.46205 19.4765 -4.96662 -9.58055 TIMING: 6500 CPU: 62.3737, 0.00949132/step Wall: 62.3737, 0.00949133/step, 0.246511 hours remaining, 3751.988281 MB of memory in use. ENERGY: 6500 1938.7825 10347.8089 6970.1521 91.2035 -80208.3736 807.5280 0.0000 0.0000 23973.5220 -36079.3766 306.4619 -60052.8986 -36077.9746 310.7190 -292.4824 -296.6559 361705.0502 -210.2746 -210.0270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 83.4407 LDB: ============== END OF LOAD BALANCING =============== 83.4417 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83.4443 LDB: ============= START OF LOAD BALANCING ============== 83.8275 LDB: Largest compute 1840 load 0.104239 is 32.6% of average load 0.319272 LDB: Average compute 0.010968 is 3.4% of average load 0.319272 LDB: TIME 83.8317 LOAD: AVG 0.319272 MAX 0.380409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3751.99 MB LDB: TIME 83.8341 LOAD: AVG 0.319272 MAX 0.380409 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3751.99 MB LDB: TIME 83.8418 LOAD: AVG 0.319272 MAX 0.336617 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3751.99 MB LDB: ============== END OF LOAD BALANCING =============== 83.8447 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83.8483 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7000 TO 310 KELVIN. PRESSURE: 7000 147.899 219.705 -89.3954 219.705 -311.111 -65.0668 -89.3954 -65.0668 75.4625 GPRESSURE: 7000 184.585 93.4014 -141.048 25.7609 -371.395 -41.6911 -105.968 34.4663 149.73 PRESSAVG: 7000 -346.132 -21.4395 13.0099 -21.4395 -324.304 -10.1315 13.0099 -10.1315 10.4835 GPRESSAVG: 7000 -345.929 -22.0787 10.9209 -22.506 -325.912 -10.7003 13.7611 -9.89201 9.45489 TIMING: 7000 CPU: 67.1236, 0.00949968/step Wall: 67.1236, 0.00949968/step, 0.245408 hours remaining, 3751.988281 MB of memory in use. ENERGY: 7000 1834.2649 10471.4147 6949.5912 94.4534 -80627.2697 1041.4391 0.0000 0.0000 24026.0708 -36210.0356 307.1336 -60236.1064 -36116.5376 308.5267 -29.2498 -12.3598 362230.8444 -219.9844 -220.7952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 -307.463 123.939 -31.4241 123.939 -143.788 70.1809 -31.4241 70.1809 -248.16 GPRESSURE: 7500 -326.778 34.5239 -143.421 172.16 -181.525 -62.2114 -229.031 92.1044 -126.979 PRESSAVG: 7500 -337.528 -65.9741 -19.0934 -65.9741 -328.056 23.4494 -19.0934 23.4494 7.37754 GPRESSAVG: 7500 -339.653 -65.3964 -18.6701 -65.5535 -328.469 22.3173 -17.6467 22.6571 8.68447 TIMING: 7500 CPU: 71.868, 0.00948892/step Wall: 71.868, 0.00948892/step, 0.243812 hours remaining, 3751.988281 MB of memory in use. ENERGY: 7500 1880.2345 10393.2246 6965.9993 84.5514 -80707.9268 1039.8989 0.0000 0.0000 24334.4541 -36009.5640 311.0758 -60344.0181 -35740.0437 308.6639 -233.1368 -211.7606 360820.2680 -219.4021 -219.8125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8000 TO 310 KELVIN. PRESSURE: 8000 -623.527 -247.562 -116.771 -247.562 33.9133 -361.067 -116.771 -361.067 -390.471 GPRESSURE: 8000 -606.736 -164.003 0.727911 -191.905 34.1225 -244.322 47.3627 -363.135 -297.006 PRESSAVG: 8000 -349.497 -41.9335 -3.87566 -41.9335 -207.804 -17.9171 -3.87566 -17.9171 -0.0981263 GPRESSAVG: 8000 -350.984 -40.4965 -3.92933 -42.0311 -207.436 -19.3395 -4.55205 -17.2401 -1.54751 TIMING: 8000 CPU: 76.7046, 0.00967306/step Wall: 76.7046, 0.00967306/step, 0.247201 hours remaining, 3751.988281 MB of memory in use. ENERGY: 8000 1889.9324 10391.4600 6955.7143 96.2769 -80553.3897 884.9983 0.0000 0.0000 24089.8130 -36245.1949 307.9485 -60335.0079 -36107.6841 308.8557 -326.6949 -289.8732 360278.9315 -185.7997 -186.6557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 98.7219 LDB: ============== END OF LOAD BALANCING =============== 98.7229 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.7254 LDB: ============= START OF LOAD BALANCING ============== 99.1078 LDB: Largest compute 139 load 0.102140 is 32.0% of average load 0.319623 LDB: Average compute 0.010977 is 3.4% of average load 0.319623 LDB: TIME 99.112 LOAD: AVG 0.319623 MAX 0.359544 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3751.99 MB LDB: TIME 99.1143 LOAD: AVG 0.319623 MAX 0.359544 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3751.99 MB LDB: TIME 99.1256 LOAD: AVG 0.319623 MAX 0.337039 PROXIES: TOTAL 1150 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3751.99 MB LDB: ============== END OF LOAD BALANCING =============== 99.1285 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 99.1319 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 -519.216 217.338 456.046 217.338 -819.629 -51.4501 456.046 -51.4501 -745.512 GPRESSURE: 8500 -574.27 102.174 237.412 125.969 -711.776 -32.3012 409.824 -66.5271 -782.737 PRESSAVG: 8500 -261.596 -23.5566 -18.1958 -23.5566 -255.591 -4.51463 -18.1958 -4.51463 5.0807 GPRESSAVG: 8500 -261.527 -22.9686 -19.1976 -23.8677 -254.944 -4.34245 -20.1487 -5.35937 4.13377 TIMING: 8500 CPU: 81.4862, 0.00956325/step Wall: 81.4862, 0.00956325/step, 0.243066 hours remaining, 3763.988281 MB of memory in use. ENERGY: 8500 1926.7288 10536.7943 6968.8287 90.6238 -80693.4471 869.9292 0.0000 0.0000 24169.8746 -36130.6677 308.9719 -60300.5423 -35985.7779 309.0600 -694.7857 -689.5942 360188.5926 -170.7023 -170.7790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 -355.257 -493.534 -125.306 -493.534 -874.89 101.379 -125.306 101.379 686.504 GPRESSURE: 9000 -213.015 -548.937 -65.5452 -289.716 -737.9 168.483 -22.5548 58.7947 471.905 PRESSAVG: 9000 -350.677 -49.4312 26.1595 -49.4312 -253.17 -18.8102 26.1595 -18.8102 -1.40474 GPRESSAVG: 9000 -350.764 -52.8216 27.4437 -48.8984 -252.627 -18.9105 25.9496 -20.0938 -1.26789 TIMING: 9000 CPU: 86.2792, 0.00958604/step Wall: 86.2792, 0.00958604/step, 0.242314 hours remaining, 3763.988281 MB of memory in use. ENERGY: 9000 1912.5874 10471.6511 6971.8584 89.8900 -80326.7179 789.1615 0.0000 0.0000 24279.8672 -35811.7022 310.3780 -60091.5694 -35673.3039 309.9128 -181.2143 -159.6699 359160.3516 -201.7507 -201.5532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 11.6838 -116.39 -195.519 -116.39 -111.051 77.813 -195.519 77.813 354.282 GPRESSURE: 9500 134.758 -92.7108 -184.484 -215.094 -80.401 313.609 -101.496 24.5083 285.448 PRESSAVG: 9500 -304.551 21.5405 42.3725 21.5405 -242.199 8.22246 42.3725 8.22246 -9.85126 GPRESSAVG: 9500 -304.004 19.6671 41.1093 23.4358 -241.541 8.35689 43.9232 8.19218 -9.21475 TIMING: 9500 CPU: 91.0299, 0.00950146/step Wall: 91.0299, 0.00950146/step, 0.238856 hours remaining, 3763.988281 MB of memory in use. ENERGY: 9500 1933.1756 10379.3391 6932.6230 91.7738 -80547.6176 1027.7555 0.0000 0.0000 24217.6134 -35965.3373 309.5822 -60182.9507 -35851.5733 310.3920 84.9718 113.2685 359222.1302 -185.5338 -184.9199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 113.967 LDB: ============== END OF LOAD BALANCING =============== 113.968 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 113.97 LDB: ============= START OF LOAD BALANCING ============== 114.348 LDB: Largest compute 1840 load 0.105553 is 32.8% of average load 0.321345 LDB: Average compute 0.011068 is 3.4% of average load 0.321345 LDB: TIME 114.352 LOAD: AVG 0.321345 MAX 0.36562 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3763.99 MB LDB: TIME 114.354 LOAD: AVG 0.321345 MAX 0.36562 PROXIES: TOTAL 1150 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3763.99 MB LDB: TIME 114.361 LOAD: AVG 0.321345 MAX 0.338692 PROXIES: TOTAL 1150 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3763.99 MB LDB: ============== END OF LOAD BALANCING =============== 114.364 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 114.367 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10000 TO 310 KELVIN. PRESSURE: 10000 -106.266 -65.3852 -201.919 -65.3852 -192.751 -244.242 -201.919 -244.242 -729.244 GPRESSURE: 10000 -28.6679 -209.469 -182.32 8.48844 -282.219 -424.147 -360.686 -206.08 -621.693 PRESSAVG: 10000 -159.677 -11.7763 17.4574 -11.7763 -160.705 -7.33449 17.4574 -7.33449 -4.57047 GPRESSAVG: 10000 -158.326 -13.0804 18.2184 -10.788 -161.708 -8.2832 19.2639 -6.72841 -3.87198 TIMING: 10000 CPU: 95.778, 0.00949614/step Wall: 95.778, 0.00949614/step, 0.237403 hours remaining, 3769.988281 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 1881.0673 10460.0979 6970.3074 95.0465 -80449.1424 777.6020 0.0000 0.0000 24240.7928 -36024.2285 309.8785 -60265.0213 -35921.4909 310.3586 -342.7536 -310.8601 358265.8628 -108.3175 -107.9687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 113.852 -164.317 -217.439 -164.317 -563.427 -268.222 -217.439 -268.222 688.769 GPRESSURE: 10500 105.329 -108.146 -112.459 -251.758 -514.856 -237.118 -251.657 -189.334 698.011 PRESSAVG: 10500 -278.251 -10.5882 -12.8407 -10.5882 -263.594 14.5838 -12.8407 14.5838 3.93392 GPRESSAVG: 10500 -279.763 -11.1773 -13.466 -10.8867 -265.298 14.3513 -11.4204 13.2279 3.68026 TIMING: 10500 CPU: 100.48, 0.00940354/step Wall: 100.48, 0.00940354/step, 0.233783 hours remaining, 3769.988281 MB of memory in use. ENERGY: 10500 1871.9401 10471.2467 6915.4355 99.9079 -80576.2363 913.9566 0.0000 0.0000 24060.2475 -36243.5020 307.5705 -60303.7496 -36172.3704 310.4113 79.7313 96.1618 356494.8368 -179.3037 -180.4603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 -217.807 -55.4817 152.711 -55.4817 -399.274 -301.085 152.711 -301.085 -235.987 GPRESSURE: 11000 -262.083 -5.99247 71.5882 -169.041 -260.912 -283.874 -18.6682 -154.791 -192.512 PRESSAVG: 11000 -197.883 18.6965 -10.1712 18.6965 -345.669 -54.4921 -10.1712 -54.4921 2.00671 GPRESSAVG: 11000 -199.47 18.6732 -11.7293 19.0038 -347.462 -55.8649 -9.99633 -54.2514 3.38612 TIMING: 11000 CPU: 105.216, 0.00947302/step Wall: 105.216, 0.00947302/step, 0.234194 hours remaining, 3769.988281 MB of memory in use. ENERGY: 11000 1895.9700 10446.2992 6949.3490 97.6419 -80580.4391 785.9070 0.0000 0.0000 24527.4542 -35877.8178 313.5430 -60405.2719 -35619.2266 309.7112 -284.3559 -238.5021 355631.0881 -180.5152 -181.1818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 129.118 LDB: ============== END OF LOAD BALANCING =============== 129.119 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 129.122 LDB: ============= START OF LOAD BALANCING ============== 129.505 LDB: Largest compute 1840 load 0.100409 is 31.1% of average load 0.322797 LDB: Average compute 0.011130 is 3.4% of average load 0.322797 LDB: TIME 129.509 LOAD: AVG 0.322797 MAX 0.370085 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.99 MB LDB: TIME 129.512 LOAD: AVG 0.322797 MAX 0.370085 PROXIES: TOTAL 1150 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3769.99 MB LDB: TIME 129.521 LOAD: AVG 0.322797 MAX 0.340243 PROXIES: TOTAL 1152 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3769.99 MB LDB: ============== END OF LOAD BALANCING =============== 129.524 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 129.527 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11500 TO 310 KELVIN. PRESSURE: 11500 -706.913 90.914 -203.363 90.914 -277.742 115.57 -203.363 115.57 405.142 GPRESSURE: 11500 -631.907 -18.3538 -151.27 42.0465 -252.455 167.616 -163.628 -32.4483 387.469 PRESSAVG: 11500 -113.596 -24.4097 -64.1995 -24.4097 -319.051 -45.5562 -64.1995 -45.5562 -5.77889 GPRESSAVG: 11500 -112.834 -22.7034 -65.5758 -22.2459 -318.89 -45.7991 -63.843 -44.7194 -4.77634 TIMING: 11500 CPU: 109.989, 0.0095461/step Wall: 109.989, 0.0095461/step, 0.234675 hours remaining, 3769.988281 MB of memory in use. ENERGY: 11500 1878.0227 10421.4507 6940.0726 84.5272 -80295.4055 733.7999 0.0000 0.0000 24318.8912 -35918.6412 310.8769 -60237.5325 -35725.3528 311.0051 -193.1707 -165.6310 355497.7128 -146.1420 -145.5002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 124.166 -55.5025 -286.788 -55.5025 -112.864 130.658 -286.788 130.658 1300.34 GPRESSURE: 12000 296.131 -198.975 -145.462 -43.3003 -124.284 63.1619 -353.877 112.795 1221.27 PRESSAVG: 12000 -119.072 -65.948 50.8402 -65.948 -135.462 20.402 50.8402 20.402 23.2446 GPRESSAVG: 12000 -120.18 -68.0223 50.5109 -67.2077 -134.964 19.1379 50.4546 20.8904 24.0521 TIMING: 12000 CPU: 114.742, 0.0095054/step Wall: 114.742, 0.0095054/step, 0.232354 hours remaining, 3769.988281 MB of memory in use. ENERGY: 12000 1872.5984 10581.5194 6937.0976 94.3159 -80582.3652 917.0734 0.0000 0.0000 24190.0644 -35989.6961 309.2300 -60179.7606 -35841.6899 311.6088 437.2153 464.3718 354323.8629 -77.0964 -77.0306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 -211.526 -248.592 103.491 -248.592 -213.236 -42.4618 103.491 -42.4618 -79.5837 GPRESSURE: 12500 -128.342 -287.242 60.8902 -330.725 -316.526 -73.5724 129.749 -168.314 -28.8297 PRESSAVG: 12500 -266.256 -59.7605 54.9764 -59.7605 -253.575 17.0741 54.9764 17.0741 -5.09723 GPRESSAVG: 12500 -265.953 -59.3651 56.1732 -60.91 -253.224 15.9842 54.0391 16.5459 -6.58229 TIMING: 12500 CPU: 119.512, 0.00953942/step Wall: 119.512, 0.00953942/step, 0.231861 hours remaining, 3769.988281 MB of memory in use. ENERGY: 12500 1910.7545 10475.2430 6990.4844 91.6534 -80336.5631 701.9763 0.0000 0.0000 24309.5326 -35856.9189 310.7572 -60166.4515 -35689.8001 310.7757 -168.1153 -157.8994 355665.8244 -174.9762 -175.2530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 144.359 LDB: ============== END OF LOAD BALANCING =============== 144.36 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 144.362 LDB: ============= START OF LOAD BALANCING ============== 144.739 LDB: Largest compute 1840 load 0.105139 is 32.6% of average load 0.322473 LDB: Average compute 0.011117 is 3.4% of average load 0.322473 LDB: TIME 144.743 LOAD: AVG 0.322473 MAX 0.359286 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.99 MB LDB: TIME 144.746 LOAD: AVG 0.322473 MAX 0.359286 PROXIES: TOTAL 1152 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3769.99 MB LDB: TIME 144.752 LOAD: AVG 0.322473 MAX 0.339988 PROXIES: TOTAL 1154 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3769.99 MB LDB: ============== END OF LOAD BALANCING =============== 144.755 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 144.759 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13000 TO 310 KELVIN. PRESSURE: 13000 -308.043 -200.116 -121.349 -200.116 -1.79129 -357.203 -121.349 -357.203 -37.2922 GPRESSURE: 13000 -179.857 -84.9081 -199.838 -290.8 -151.681 -392.841 -264.02 -126.585 100.345 PRESSAVG: 13000 -201.767 10.8049 17.2486 10.8049 -316.241 22.8316 17.2486 22.8316 11.7077 GPRESSAVG: 13000 -203.911 10.8947 17.5655 10.421 -316.757 24.1364 15.0105 21.4669 11.6302 TIMING: 13000 CPU: 124.298, 0.00957212/step Wall: 124.298, 0.00957212/step, 0.231326 hours remaining, 3769.988281 MB of memory in use. ENERGY: 13000 1908.6465 10354.4774 6952.7966 95.2372 -80432.0897 783.0846 0.0000 0.0000 24207.9198 -36129.9277 309.4583 -60337.8474 -36003.6670 310.8263 -115.7088 -77.0642 354782.9245 -168.7669 -169.6792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 152.578 2.61889 -206.749 2.61889 -169.338 -161.535 -206.749 -161.535 262.016 GPRESSURE: 13500 251.742 77.2634 -168.074 22.6639 -140.489 -283.349 -101.116 63.4997 135.666 PRESSAVG: 13500 -249.298 -11.2616 38.2449 -11.2616 -135.513 -15.9406 38.2449 -15.9406 -17.7668 GPRESSAVG: 13500 -250.235 -12.0303 37.6765 -11.4749 -135.201 -17.1547 39.0218 -16.2262 -16.1007 TIMING: 13500 CPU: 129.042, 0.00948932/step Wall: 129.042, 0.00948932/step, 0.228007 hours remaining, 3769.988281 MB of memory in use. ENERGY: 13500 1855.4186 10333.9262 7005.2450 98.8376 -80475.3944 836.2270 0.0000 0.0000 24299.1887 -36046.5514 310.6250 -60345.7401 -35950.2595 309.8957 81.7522 82.3062 352899.6948 -134.1926 -133.8457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 340.11 -443.896 398.124 -443.896 30.2652 33.1572 398.124 33.1572 883.388 GPRESSURE: 14000 420.998 -356.184 435.76 -609.163 -23.1234 145.118 336.285 18.2042 912.02 PRESSAVG: 14000 -217.844 -1.4982 20.1393 -1.4982 -215.068 -80.4751 20.1393 -80.4751 5.33286 GPRESSAVG: 14000 -218.863 -2.17336 20.2839 -2.71464 -217.126 -80.0311 20.2605 -80.7407 4.93452 TIMING: 14000 CPU: 133.883, 0.00968194/step Wall: 133.883, 0.00968194/step, 0.231291 hours remaining, 3769.988281 MB of memory in use. ENERGY: 14000 1871.1619 10423.5221 6934.5077 84.6511 -81039.2207 1175.9657 0.0000 0.0000 24048.4361 -36500.9761 307.4195 -60549.4122 -36423.5261 310.6068 417.9210 436.6316 353338.2251 -142.5265 -143.6850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 54.0857 79.7417 -2.82161 79.7417 -117.404 -162.145 -2.82161 -162.145 51.7834 GPRESSURE: 14500 67.2659 164.583 118.951 17.5508 1.17333 -236.649 -20.4106 -106.103 44.3049 PRESSAVG: 14500 -297.426 -41.3044 31.7801 -41.3044 -212.834 -12.1385 31.7801 -12.1385 -11.929 GPRESSAVG: 14500 -297.298 -41.1066 33.6888 -42.5843 -213.275 -11.1595 30.4816 -12.7104 -10.9103 TIMING: 14500 CPU: 138.655, 0.00954254/step Wall: 138.655, 0.00954254/step, 0.226635 hours remaining, 3769.988281 MB of memory in use. ENERGY: 14500 1857.4821 10386.4470 6957.1061 94.6285 -80764.2146 765.3974 0.0000 0.0000 24340.9423 -36362.2112 311.1587 -60703.1535 -36136.8422 307.9847 -3.8451 37.5814 352906.1719 -174.0632 -173.8278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 159.72 LDB: ============== END OF LOAD BALANCING =============== 159.721 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 159.723 LDB: ============= START OF LOAD BALANCING ============== 160.111 LDB: Largest compute 608 load 0.112444 is 34.8% of average load 0.323443 LDB: Average compute 0.011173 is 3.5% of average load 0.323443 LDB: TIME 160.115 LOAD: AVG 0.323443 MAX 0.367549 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.99 MB LDB: TIME 160.118 LOAD: AVG 0.323443 MAX 0.367549 PROXIES: TOTAL 1154 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3769.99 MB LDB: TIME 160.128 LOAD: AVG 0.323443 MAX 0.340996 PROXIES: TOTAL 1161 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3769.99 MB LDB: ============== END OF LOAD BALANCING =============== 160.13 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 160.134 REASSIGNING VELOCITIES AT STEP 15000 TO 310 KELVIN. PRESSURE: 15000 66.8871 -0.492269 -192.851 -0.492269 -514.072 6.06347 -192.851 6.06347 200.409 GPRESSURE: 15000 30.2689 -21.659 -171.86 69.3648 -374.76 12.3556 -332.314 208.417 184.739 PRESSAVG: 15000 -181.528 43.7304 -22.9149 43.7304 -209.852 -51.8225 -22.9149 -51.8225 -0.16456 GPRESSAVG: 15000 -181.468 46.006 -23.0692 43.9788 -208.731 -50.4111 -24.1483 -52.4842 -0.50344 TIMING: 15000 CPU: 143.479, 0.00964941/step Wall: 143.479, 0.00964941/step, 0.227833 hours remaining, 3769.988281 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 1942.3067 10496.2255 6972.2053 85.6777 -80547.1433 764.4211 0.0000 0.0000 24312.4230 -35973.8839 310.7942 -60286.3069 -35649.9923 309.1641 -82.2586 -53.2509 352858.3003 -130.5151 -130.2344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -406.722 131.826 479.619 131.826 -380.354 188.073 479.619 188.073 94.4935 GPRESSURE: 15500 -538.25 29.0644 379.146 22.1705 -155.45 128.72 264.3 144.185 103.476 PRESSAVG: 15500 -124.686 59.0732 32.5043 59.0732 -186.165 35.1604 32.5043 35.1604 -11.9758 GPRESSAVG: 15500 -125.806 58.2298 31.8987 57.9497 -187.458 33.9468 30.4144 34.4248 -10.4765 TIMING: 15500 CPU: 148.287, 0.00961596/step Wall: 148.287, 0.00961596/step, 0.225708 hours remaining, 3769.988281 MB of memory in use. ENERGY: 15500 1943.6659 10447.2452 6957.0131 95.0187 -80288.4271 644.3367 0.0000 0.0000 24325.1794 -35875.9681 310.9572 -60201.1475 -35639.3547 311.6248 -230.8609 -196.7411 354276.1595 -107.6089 -107.9137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 -594.635 156.484 483.71 156.484 -148.976 -262.352 483.71 -262.352 -809.996 GPRESSURE: 16000 -534.91 176.77 250.562 211.038 -189.398 -379.032 197.845 -212.15 -725.469 PRESSAVG: 16000 -237.326 54.8322 9.68418 54.8322 -235.471 -13.2613 9.68418 -13.2613 10.0794 GPRESSAVG: 16000 -236.857 54.6584 8.37076 53.8797 -238.178 -14.4819 8.99103 -11.7454 8.18436 TIMING: 16000 CPU: 153.181, 0.00978721/step Wall: 153.181, 0.00978721/step, 0.228368 hours remaining, 3769.988281 MB of memory in use. ENERGY: 16000 1922.2564 10484.9350 6983.5962 93.2951 -80199.9451 574.1336 0.0000 0.0000 24351.3002 -35790.4286 311.2911 -60141.7288 -35606.5842 311.9078 -517.8687 -483.2589 354162.1709 -154.2392 -155.6171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 175.209 LDB: ============== END OF LOAD BALANCING =============== 175.21 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 175.213 LDB: ============= START OF LOAD BALANCING ============== 175.59 LDB: Largest compute 608 load 0.109932 is 34.1% of average load 0.322563 LDB: Average compute 0.011150 is 3.5% of average load 0.322563 LDB: TIME 175.594 LOAD: AVG 0.322563 MAX 0.354869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3769.99 MB LDB: TIME 175.597 LOAD: AVG 0.322563 MAX 0.354869 PROXIES: TOTAL 1161 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3769.99 MB LDB: TIME 175.604 LOAD: AVG 0.322563 MAX 0.340107 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3769.99 MB LDB: ============== END OF LOAD BALANCING =============== 175.607 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 175.61 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16500 TO 310 KELVIN. PRESSURE: 16500 136.173 64.5002 -174.118 64.5002 -287.209 -20.4871 -174.118 -20.4871 1094.83 GPRESSURE: 16500 244.433 153.52 53.6097 88.0827 -185.294 24.7849 -59.3697 -213.622 1004.37 PRESSAVG: 16500 -205.064 -39.2155 -12.3912 -39.2155 -229.965 102.588 -12.3912 102.588 4.9974 GPRESSAVG: 16500 -205.873 -38.9829 -11.1744 -39.0797 -228.768 102.293 -14.5148 102.771 4.61761 TIMING: 16500 CPU: 157.967, 0.00957153/step Wall: 157.967, 0.00957153/step, 0.222006 hours remaining, 3769.988281 MB of memory in use. ENERGY: 16500 1935.7179 10455.4195 6940.1809 98.1242 -80560.0996 751.9494 0.0000 0.0000 24470.5024 -35908.2053 312.8150 -60378.7077 -35611.0087 311.5859 314.5990 354.5017 352723.8020 -143.3438 -143.3411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -80.6896 -110.508 283.639 -110.508 -226.521 -62.8417 283.639 -62.8417 -486.305 GPRESSURE: 17000 -236.68 22.7565 434.965 -35.4623 9.98891 -77.1019 182.312 174.05 -528.796 PRESSAVG: 17000 -159.211 -6.97202 3.05174 -6.97202 -195.619 40.6483 3.05174 40.6483 0.150993 GPRESSAVG: 17000 -157.993 -6.97457 2.45854 -5.84282 -195.593 41.5724 0.588756 41.3734 -0.000782351 TIMING: 17000 CPU: 162.713, 0.00949323/step Wall: 162.713, 0.00949323/step, 0.218872 hours remaining, 3770.117188 MB of memory in use. ENERGY: 17000 1934.7795 10529.4140 6998.0221 105.8469 -80641.9020 824.9588 0.0000 0.0000 23832.2101 -36416.6706 304.6554 -60248.8807 -36473.1307 311.9044 -264.5051 -251.8288 353801.3417 -118.2265 -117.8623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE equil1.dcd 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 equil1.dcd AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 17500 TO 310 KELVIN. PRESSURE: 17500 -735.342 -29.5773 326.654 -29.5773 -441.568 -230.122 326.654 -230.122 -408.973 GPRESSURE: 17500 -803.711 -5.66352 367.841 -55.8734 -350.842 -125.173 293.473 -117.363 -298.97 PRESSAVG: 17500 -157.947 -41.7348 -9.92248 -41.7348 -122.726 27.8023 -9.92248 27.8023 -3.66683 GPRESSAVG: 17500 -158.396 -41.8468 -11.9091 -41.125 -122.529 26.6274 -11.2858 28.635 -4.91704 TIMING: 17500 CPU: 167.466, 0.00950487/step Wall: 167.466, 0.00950487/step, 0.21782 hours remaining, 3770.117188 MB of memory in use. ENERGY: 17500 1987.7500 10482.4650 6948.7445 85.5269 -80745.5252 819.5666 0.0000 0.0000 24296.2618 -36125.2106 310.5876 -60421.4724 -35834.7926 309.3843 -528.6275 -484.5076 351862.4225 -94.7798 -95.2805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 190.396 LDB: ============== END OF LOAD BALANCING =============== 190.397 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 190.4 LDB: ============= START OF LOAD BALANCING ============== 190.773 LDB: Largest compute 608 load 0.109232 is 33.7% of average load 0.323940 LDB: Average compute 0.011182 is 3.5% of average load 0.323940 LDB: TIME 190.777 LOAD: AVG 0.32394 MAX 0.356376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3770.12 MB LDB: TIME 190.78 LOAD: AVG 0.32394 MAX 0.356376 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3770.12 MB LDB: TIME 190.786 LOAD: AVG 0.32394 MAX 0.341572 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3770.12 MB LDB: ============== END OF LOAD BALANCING =============== 190.789 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 190.792 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 -114.55 -135.082 -186.962 -135.082 153.603 -161.028 -186.962 -161.028 74.1338 GPRESSURE: 18000 -79.6381 -190.189 -30.2307 -1.51947 140.071 -161.042 -261.391 -210.899 162.667 PRESSAVG: 18000 -184.727 28.8204 18.8218 28.8204 -144.856 22.3948 18.8218 22.3948 1.9976 GPRESSAVG: 18000 -183.956 29.2923 18.3846 28.9576 -144.264 21.0269 19.6219 22.154 0.758183 TIMING: 18000 CPU: 172.234, 0.00953638/step Wall: 172.234, 0.00953638/step, 0.217218 hours remaining, 3770.117188 MB of memory in use. ENERGY: 18000 1882.8412 10469.3310 6960.1151 85.8011 -80553.0056 822.2473 0.0000 0.0000 24191.5067 -36141.1631 309.2485 -60332.6698 -35932.5394 310.3103 37.7290 74.3666 351839.0049 -109.1951 -109.1539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 171.584 -48.3087 14.3666 -48.3087 -393.711 86.5288 14.3666 86.5288 -217.931 GPRESSURE: 18500 121.249 -31.2384 170.07 -198.832 -337.895 154.783 -84.3388 -55.2559 -140.46 PRESSAVG: 18500 -239.351 -14.1387 -6.53526 -14.1387 -174.331 -7.1824 -6.53526 -7.1824 5.91497 GPRESSAVG: 18500 -238.047 -15.7359 -6.51684 -13.9216 -174.928 -6.96739 -7.28166 -7.70995 4.77045 TIMING: 18500 CPU: 177.895, 0.0113214/step Wall: 177.895, 0.0113214/step, 0.256304 hours remaining, 3770.117188 MB of memory in use. ENERGY: 18500 1887.9065 10272.4446 6969.1098 94.5312 -80596.0731 860.3496 0.0000 0.0000 24496.8866 -36014.8449 313.1522 -60511.7315 -35818.0471 310.1557 -146.6862 -119.0355 353180.6542 -135.9223 -136.0683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 -439.367 -21.6694 -84.9299 -21.6694 407.535 226.185 -84.9299 226.185 36.7372 GPRESSURE: 19000 -281.328 -192.242 -197.941 -7.09507 238.805 198.975 -8.89381 234.778 68.2894 PRESSAVG: 19000 -145.855 -18.2251 -60.5423 -18.2251 -157.568 -19.7904 -60.5423 -19.7904 -5.59898 GPRESSAVG: 19000 -145.62 -19.2591 -62.4171 -17.6979 -157.136 -20.6019 -60.4119 -21.1037 -2.97777 TIMING: 19000 CPU: 182.799, 0.00980909/step Wall: 182.799, 0.00980909/step, 0.220705 hours remaining, 3770.117188 MB of memory in use. ENERGY: 19000 1899.1651 10521.1997 6950.5942 95.7759 -80648.2912 811.2326 0.0000 0.0000 24169.8270 -36200.4968 308.9713 -60370.3238 -36114.6690 310.4812 1.6351 8.5887 351225.0794 -103.0073 -101.9115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 206.736 LDB: ============== END OF LOAD BALANCING =============== 206.737 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 206.74 LDB: ============= START OF LOAD BALANCING ============== 207.13 LDB: Largest compute 608 load 0.111991 is 34.5% of average load 0.324959 LDB: Average compute 0.011193 is 3.4% of average load 0.324959 LDB: TIME 207.134 LOAD: AVG 0.324959 MAX 0.365633 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3770.12 MB LDB: TIME 207.137 LOAD: AVG 0.324959 MAX 0.365633 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3770.12 MB LDB: TIME 207.142 LOAD: AVG 0.324959 MAX 0.342557 PROXIES: TOTAL 1147 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3770.12 MB LDB: ============== END OF LOAD BALANCING =============== 207.145 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 207.149 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 -709.007 158.284 -2.78506 158.284 6.6194 -14.7174 -2.78506 -14.7174 -844.673 GPRESSURE: 19500 -692.359 51.5707 -147.37 326.313 -105.481 60.5799 -63.3083 -9.98246 -724.03 PRESSAVG: 19500 -71.2904 -36.4236 0.961448 -36.4236 -40.7179 -12.2964 0.961448 -12.2964 -2.81011 GPRESSAVG: 19500 -72.903 -36.764 0.98821 -34.4985 -38.4727 -11.6984 1.31898 -12.299 -1.52857 TIMING: 19500 CPU: 187.638, 0.00967817/step Wall: 187.638, 0.00967817/step, 0.216415 hours remaining, 3770.117188 MB of memory in use. ENERGY: 19500 1885.8927 10534.0333 7029.2631 97.2993 -80576.8631 666.9602 0.0000 0.0000 24158.5756 -36204.8389 308.8275 -60363.4145 -36125.0254 310.4551 -515.6870 -507.2903 353317.7348 -38.2728 -37.6348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 -375.702 247.776 -88.1314 247.776 -219.697 400.647 -88.1314 400.647 72.9214 GPRESSURE: 20000 -349.258 285.879 -23.953 277.754 -185.193 425.719 -199.648 292.103 26.1478 PRESSAVG: 20000 -191.122 44.0991 26.0905 44.0991 -259.627 27.9308 26.0905 27.9308 -16.2057 GPRESSAVG: 20000 -191.284 43.4664 25.1454 45.1552 -257.363 25.9052 24.8738 28.7149 -16.9222 TIMING: 20000 CPU: 192.41, 0.00954349/step Wall: 192.41, 0.00954349/step, 0.212078 hours remaining, 3770.117188 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 1913.1068 10571.0782 6889.6477 93.4996 -80888.0790 823.6518 0.0000 0.0000 24310.5661 -36286.5287 310.7704 -60597.0949 -36169.4233 310.7811 -174.1594 -169.4346 352354.5648 -155.6515 -155.1896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -430.582 97.8822 431.463 97.8822 -326.145 -101.427 431.463 -101.427 64.8283 GPRESSURE: 20500 -259.516 10.2961 394.182 194.411 -308.14 -138.063 240.905 190.564 2.51479 PRESSAVG: 20500 -167.667 21.2976 21.7674 21.2976 -233.548 28.2477 21.7674 28.2477 18.0411 GPRESSAVG: 20500 -167.169 21.4985 19.1741 20.6456 -233.042 27.6202 23.571 27.3873 17.7193 TIMING: 20500 CPU: 197.202, 0.00958479/step Wall: 197.202, 0.00958479/step, 0.211664 hours remaining, 3770.117188 MB of memory in use. ENERGY: 20500 1905.6883 10526.6073 6895.3222 90.5709 -80296.6953 556.5710 0.0000 0.0000 24326.6749 -35995.2607 310.9764 -60321.9356 -35785.2714 310.9058 -230.6328 -188.3806 352125.4193 -127.7248 -127.4970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 222.062 LDB: ============== END OF LOAD BALANCING =============== 222.063 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 222.066 LDB: ============= START OF LOAD BALANCING ============== 222.446 LDB: Largest compute 608 load 0.112357 is 34.5% of average load 0.325276 LDB: Average compute 0.011205 is 3.4% of average load 0.325276 LDB: TIME 222.45 LOAD: AVG 0.325276 MAX 0.36107 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3770.12 MB LDB: TIME 222.453 LOAD: AVG 0.325276 MAX 0.36107 PROXIES: TOTAL 1147 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3770.12 MB LDB: TIME 222.46 LOAD: AVG 0.325276 MAX 0.342958 PROXIES: TOTAL 1142 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3770.12 MB LDB: ============== END OF LOAD BALANCING =============== 222.463 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 222.466 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21000 TO 310 KELVIN. PRESSURE: 21000 -232.642 -263.342 -47.7626 -263.342 -613.276 266.864 -47.7626 266.864 112.605 GPRESSURE: 21000 -217.994 -250.194 -80.1766 -175.243 -582.439 146.208 -57.1293 428.641 227.349 PRESSAVG: 21000 -127.904 -38.4591 11.1496 -38.4591 -210.459 14.9863 11.1496 14.9863 -2.52224 GPRESSAVG: 21000 -127.647 -39.0073 12.0035 -38.5717 -209.369 15.1353 10.8103 16.0145 -0.668641 TIMING: 21000 CPU: 202.013, 0.00962027/step Wall: 202.013, 0.00962027/step, 0.211111 hours remaining, 3770.117188 MB of memory in use. ENERGY: 21000 1915.1330 10516.9089 6950.4649 93.2644 -80649.6224 659.3237 0.0000 0.0000 24517.1674 -35997.3601 313.4115 -60514.5274 -35714.8323 311.4233 -244.4375 -191.0278 351554.9506 -113.6286 -112.5617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 345.447 -192.974 59.4003 -192.974 -407.674 15.6958 59.4003 15.6958 76.2875 GPRESSURE: 21500 329.789 55.6809 109.705 -227.308 -344.024 20.3717 89.8844 -42.5001 131.732 PRESSAVG: 21500 -123.883 -35.6381 68.4735 -35.6381 -186.162 12.1451 68.4735 12.1451 10.5906 GPRESSAVG: 21500 -124.589 -34.1041 67.8998 -37.2941 -185.49 12.1621 68.3011 12.056 10.6876 TIMING: 21500 CPU: 206.735, 0.00944493/step Wall: 206.735, 0.00944493/step, 0.205952 hours remaining, 3770.117188 MB of memory in use. ENERGY: 21500 1875.8399 10400.7062 6944.8213 105.0312 -80966.8390 935.3610 0.0000 0.0000 24224.5453 -36480.5340 309.6708 -60705.0793 -36487.9035 311.8608 4.6870 39.1658 350921.0291 -99.8182 -99.7972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 -34.0093 -115.619 29.3667 -115.619 234.664 226.846 29.3667 226.846 16.2177 GPRESSURE: 22000 50.5365 -63.4192 118.737 -1.91575 236.81 155.468 -126.419 256.5 -14.2698 PRESSAVG: 22000 -101.066 30.0204 61.6214 30.0204 -139.853 11.6389 61.6214 11.6389 9.72477 GPRESSAVG: 22000 -101.276 29.4511 62.0574 31.1341 -140.262 11.7841 61.0516 10.8423 11.209 TIMING: 22000 CPU: 211.483, 0.00949676/step Wall: 211.483, 0.00949676/step, 0.205763 hours remaining, 3776.117188 MB of memory in use. ENERGY: 22000 1908.2157 10487.9753 7003.0864 91.1494 -80893.6680 763.9621 0.0000 0.0000 24385.9874 -36253.2917 311.7346 -60639.2791 -36050.8684 309.1773 72.2907 91.0257 349665.3944 -77.0646 -76.7763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 -249.555 -284.245 -58.6022 -284.245 -370.593 118.582 -58.6022 118.582 -228.261 GPRESSURE: 22500 -260.33 -293.073 42.8624 -269.972 -399.475 11.6888 -142.027 -127.219 -186.416 PRESSAVG: 22500 -190.443 -34.3732 18.1404 -34.3732 -146.132 33.8781 18.1404 33.8781 -0.993117 GPRESSAVG: 22500 -191.654 -32.6474 17.4658 -34.555 -147.786 35.7684 20.7176 32.5257 -1.25138 TIMING: 22500 CPU: 216.172, 0.00937733/step Wall: 216.172, 0.00937733/step, 0.201873 hours remaining, 3782.117188 MB of memory in use. ENERGY: 22500 1945.7269 10406.3404 6948.4079 74.3572 -80871.6318 854.2790 0.0000 0.0000 24181.8808 -36460.6396 309.1254 -60642.5204 -36404.9968 310.4515 -282.8031 -282.0734 350589.0118 -112.5226 -113.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 237.235 LDB: ============== END OF LOAD BALANCING =============== 237.236 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 237.238 LDB: ============= START OF LOAD BALANCING ============== 237.615 LDB: Largest compute 608 load 0.115024 is 35.3% of average load 0.325748 LDB: Average compute 0.011251 is 3.5% of average load 0.325748 LDB: TIME 237.62 LOAD: AVG 0.325748 MAX 0.360771 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3782.12 MB LDB: TIME 237.622 LOAD: AVG 0.325748 MAX 0.360771 PROXIES: TOTAL 1142 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3782.12 MB LDB: TIME 237.627 LOAD: AVG 0.325748 MAX 0.343481 PROXIES: TOTAL 1141 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3782.12 MB LDB: ============== END OF LOAD BALANCING =============== 237.629 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 237.633 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23000 TO 310 KELVIN. PRESSURE: 23000 63.1832 -259.145 -85.3487 -259.145 15.0036 382.967 -85.3487 382.967 604.044 GPRESSURE: 23000 78.9102 -276.865 -127.098 -293.868 -20.6927 284.534 -175.147 260.248 725.332 PRESSAVG: 23000 -139.144 -56.546 43.3362 -56.546 -57.4762 -18.1782 43.3362 -18.1782 -2.45303 GPRESSAVG: 23000 -138.746 -56.4654 43.175 -55.8088 -57.7131 -18.3605 42.3684 -17.6992 -1.13018 TIMING: 23000 CPU: 220.907, 0.00946895/step Wall: 220.907, 0.00946895/step, 0.20253 hours remaining, 3782.117188 MB of memory in use. ENERGY: 23000 1900.7297 10481.5963 6868.4215 91.0008 -80728.8044 842.3799 0.0000 0.0000 24301.9472 -36242.7289 310.6603 -60544.6761 -36088.0708 310.3623 227.4103 261.1832 350287.0936 -66.3577 -65.8632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 -480.238 -162.007 -62.4512 -162.007 -523.89 -82.4638 -62.4512 -82.4638 95.5443 GPRESSURE: 23500 -482.572 -196.976 -1.17037 -313.518 -427.635 -49.1436 18.3313 -190.311 75.0668 PRESSAVG: 23500 -170.232 18.8442 -15.4031 18.8442 -37.9243 14.2104 -15.4031 14.2104 11.7184 GPRESSAVG: 23500 -169.398 19.2266 -15.977 20.9187 -39.6212 13.748 -14.6361 15.7174 10.602 TIMING: 23500 CPU: 225.585, 0.00935744/step Wall: 225.585, 0.00935744/step, 0.198846 hours remaining, 3782.117188 MB of memory in use. ENERGY: 23500 1942.4669 10456.0219 6932.1027 85.1995 -80817.5991 742.1325 0.0000 0.0000 24264.9687 -36394.7070 310.1875 -60659.6756 -36218.0094 311.0875 -302.8612 -278.3802 350490.3616 -65.4793 -66.1389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 218.002 -260.47 2.09127 -260.47 -281.755 -232.045 2.09127 -232.045 293.163 GPRESSURE: 24000 208.146 -11.0862 -34.932 -131.758 -310.635 -318.143 65.5302 -203.831 349.622 PRESSAVG: 24000 -112.253 -15.9172 18.0061 -15.9172 -101.711 21.5652 18.0061 21.5652 -0.0593779 GPRESSAVG: 24000 -112.712 -14.584 19.4724 -16.1697 -103.889 21.004 16.9345 22.3796 1.39631 TIMING: 24000 CPU: 230.321, 0.0094716/step Wall: 230.321, 0.00947161/step, 0.199956 hours remaining, 3782.117188 MB of memory in use. ENERGY: 24000 1879.1257 10361.6541 6887.2540 93.8149 -81051.3070 887.3621 0.0000 0.0000 24163.3894 -36778.7067 308.8890 -60942.0961 -36661.7168 308.9646 76.4699 82.3775 349662.7295 -71.3410 -71.7347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 252.308 LDB: ============== END OF LOAD BALANCING =============== 252.31 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 252.312 LDB: ============= START OF LOAD BALANCING ============== 252.688 LDB: Largest compute 608 load 0.118092 is 36.3% of average load 0.325154 LDB: Average compute 0.011253 is 3.5% of average load 0.325154 LDB: TIME 252.692 LOAD: AVG 0.325154 MAX 0.357984 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3782.12 MB LDB: TIME 252.695 LOAD: AVG 0.325154 MAX 0.357984 PROXIES: TOTAL 1141 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3782.12 MB LDB: TIME 252.7 LOAD: AVG 0.325154 MAX 0.342838 PROXIES: TOTAL 1142 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3782.12 MB LDB: ============== END OF LOAD BALANCING =============== 252.703 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 252.706 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 -344.211 -170.074 28.1152 -170.074 -156.925 224.836 28.1152 224.836 -179.981 GPRESSURE: 24500 -190.381 -58.8609 92.0813 30.4171 -212.888 86.3032 104.897 225.609 -239.353 PRESSAVG: 24500 -223.086 52.6379 49.495 52.6379 -110.573 10.5446 49.495 10.5446 2.45711 GPRESSAVG: 24500 -221.856 52.4905 50.7473 54.0043 -112.883 9.75947 48.7537 11.8457 4.08521 TIMING: 24500 CPU: 235.051, 0.00945899/step Wall: 235.051, 0.00945899/step, 0.198376 hours remaining, 3782.117188 MB of memory in use. ENERGY: 24500 1931.3841 10546.0825 6953.2539 82.9312 -80935.6389 631.9223 0.0000 0.0000 24336.7923 -36453.2725 311.1057 -60790.0648 -36209.6060 309.2752 -227.0389 -214.2074 348345.8529 -110.4005 -110.2180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 -124.906 -19.6562 15.7622 -19.6562 -444.491 -88.5843 15.7622 -88.5843 -474.356 GPRESSURE: 25000 -100.861 43.1012 6.15498 146.572 -402.97 -108.154 185.539 63.4003 -458.491 PRESSAVG: 25000 -118.333 13.9732 62.0106 13.9732 -103.872 12.5614 62.0106 12.5614 -3.182 GPRESSAVG: 25000 -120.387 14.5197 61.5512 14.3107 -103.265 10.8975 62.0828 11.6515 -2.29203 TIMING: 25000 CPU: 239.778, 0.00945444/step Wall: 239.778, 0.00945444/step, 0.196968 hours remaining, 3782.117188 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 1869.4779 10424.7494 6910.4796 81.5539 -80756.0700 585.2631 0.0000 0.0000 24373.1771 -36511.3690 311.5708 -60884.5461 -36315.6196 309.4741 -347.9179 -320.7743 350046.7229 -75.1289 -75.3145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 372.269 203.509 -1.32737 203.509 538.995 -211.112 -1.32737 -211.112 -100.62 GPRESSURE: 25500 446.383 304.504 -26.63 317.915 478.175 -167.39 101.311 -95.3533 -31.4101 PRESSAVG: 25500 -171.368 3.11286 46.2978 3.11286 -120.343 -17.1191 46.2978 -17.1191 3.87874 GPRESSAVG: 25500 -172.432 1.36645 45.6583 3.55675 -121.938 -16.7095 46.6275 -17.0239 4.53992 TIMING: 25500 CPU: 244.497, 0.00943761/step Wall: 244.497, 0.00943761/step, 0.195306 hours remaining, 3782.117188 MB of memory in use. ENERGY: 25500 1911.5168 10448.6954 6905.7466 90.5848 -80502.4222 654.5791 0.0000 0.0000 24134.5331 -36356.7665 308.5201 -60491.2996 -36160.2558 310.5955 270.2145 297.7160 351543.5808 -95.9441 -96.6102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 267.434 LDB: ============== END OF LOAD BALANCING =============== 267.435 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 267.437 LDB: ============= START OF LOAD BALANCING ============== 267.813 LDB: Largest compute 608 load 0.113356 is 34.9% of average load 0.324994 LDB: Average compute 0.011233 is 3.5% of average load 0.324994 LDB: TIME 267.817 LOAD: AVG 0.324994 MAX 0.362818 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3782.12 MB LDB: TIME 267.82 LOAD: AVG 0.324994 MAX 0.362818 PROXIES: TOTAL 1142 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3782.12 MB LDB: TIME 267.828 LOAD: AVG 0.324994 MAX 0.342593 PROXIES: TOTAL 1141 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3782.12 MB LDB: ============== END OF LOAD BALANCING =============== 267.831 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 267.834 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26000 TO 310 KELVIN. PRESSURE: 26000 -81.7645 -231.783 146.807 -231.783 -161.296 -294.833 146.807 -294.833 441.549 GPRESSURE: 26000 -49.8158 -203.485 143.236 -119.581 -177.79 -253.024 -11.2526 -108.571 414.339 PRESSAVG: 26000 -221.036 36.5663 -31.6448 36.5663 -251.767 0.819219 -31.6448 0.819219 -9.95298 GPRESSAVG: 26000 -220.097 36.2429 -30.0183 36.8303 -249.911 -0.312258 -31.0121 3.06027 -8.5619 TIMING: 26000 CPU: 249.251, 0.0095081/step Wall: 249.251, 0.0095081/step, 0.195444 hours remaining, 3782.117188 MB of memory in use. ENERGY: 26000 1919.5948 10495.9374 6904.8483 93.5552 -80975.8610 805.1952 0.0000 0.0000 24305.8146 -36450.9155 310.7097 -60756.7301 -36319.7461 309.7658 66.1625 62.2444 350325.5138 -160.9184 -159.5234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 26500 TO 310 KELVIN. PRESSURE: 26500 -269.048 72.5808 -206.142 72.5808 457.872 195.983 -206.142 195.983 -490.417 GPRESSURE: 26500 -219.4 56.2324 -165.84 150.55 499.143 282.283 -212.056 47.8133 -482.86 PRESSAVG: 26500 -207.445 75.3677 69.7489 75.3677 -173.913 -12.2258 69.7489 -12.2258 13.0368 GPRESSAVG: 26500 -207.576 77.6505 69.5838 75.1772 -174.602 -12.3735 68.8109 -13.1804 13.7629 TIMING: 26500 CPU: 253.983, 0.00946532/step Wall: 253.983, 0.00946532/step, 0.19325 hours remaining, 3782.117188 MB of memory in use. ENERGY: 26500 1887.8151 10518.2489 6902.1673 88.5601 -80816.4861 851.1710 0.0000 0.0000 24381.7022 -36186.8215 311.6798 -60568.5237 -35936.4730 309.2954 -100.5310 -67.7054 351810.6186 -122.7738 -122.8051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 -53.2087 297.431 303.254 297.431 -526.438 126.534 303.254 126.534 -266.651 GPRESSURE: 27000 -73.9096 120.761 219.944 176.942 -443.562 62.3651 245.312 85.3382 -178.832 PRESSAVG: 27000 -129.498 59.9507 -13.5003 59.9507 -199.703 0.943609 -13.5003 0.943609 5.11259 GPRESSAVG: 27000 -128.595 61.0117 -14.0865 60.1442 -198.907 -0.104858 -15.2818 0.46315 4.47765 TIMING: 27000 CPU: 258.719, 0.00947097/step Wall: 258.719, 0.00947097/step, 0.19205 hours remaining, 3782.117188 MB of memory in use. ENERGY: 27000 1898.6714 10488.8646 6868.2748 98.9817 -80700.8059 654.5404 0.0000 0.0000 24453.3606 -36238.1123 312.5958 -60691.4730 -35983.5778 309.7907 -282.0992 -232.1010 352647.7510 -108.0294 -107.6748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 282.588 LDB: ============== END OF LOAD BALANCING =============== 282.589 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 282.592 LDB: ============= START OF LOAD BALANCING ============== 282.97 LDB: Largest compute 608 load 0.107593 is 33.0% of average load 0.325616 LDB: Average compute 0.011212 is 3.4% of average load 0.325616 LDB: TIME 282.974 LOAD: AVG 0.325616 MAX 0.356139 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3782.12 MB LDB: TIME 282.977 LOAD: AVG 0.325616 MAX 0.356139 PROXIES: TOTAL 1141 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3782.12 MB LDB: TIME 282.987 LOAD: AVG 0.325616 MAX 0.343315 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3782.12 MB LDB: ============== END OF LOAD BALANCING =============== 282.99 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 282.993 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 -213.448 152.092 143.917 152.092 -566.724 0.239807 143.917 0.239807 445.049 GPRESSURE: 27500 -110.863 -0.896449 71.0763 126.369 -631.802 -66.7612 123.795 46.0309 456.857 PRESSAVG: 27500 -189.058 69.2123 6.03211 69.2123 -243.732 -17.0137 6.03211 -17.0137 4.61432 GPRESSAVG: 27500 -188.841 67.1098 6.58285 69.1779 -242.304 -17.5378 5.89378 -16.0318 3.80814 TIMING: 27500 CPU: 263.472, 0.00950726/step Wall: 263.472, 0.00950726/step, 0.191466 hours remaining, 3782.117188 MB of memory in use. ENERGY: 27500 1861.9063 10512.1229 6885.9222 92.0295 -80698.0834 650.9075 0.0000 0.0000 24187.5582 -36507.6368 309.1980 -60695.1950 -36386.8126 310.3579 -111.7077 -95.2695 350760.5091 -142.7251 -142.4454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 -23.502 -404.319 -270.094 -404.319 438.482 138.419 -270.094 138.419 662.417 GPRESSURE: 28000 91.339 -289.861 -101.147 -479.393 391.005 218.81 -294.631 -3.50847 634.194 PRESSAVG: 28000 -64.3 50.678 19.6348 50.678 -104.8 55.2862 19.6348 55.2862 12.0234 GPRESSAVG: 28000 -64.89 49.541 19.6022 48.7521 -106.987 55.2764 19.1737 54.4424 13.8252 TIMING: 28000 CPU: 268.209, 0.00947261/step Wall: 268.209, 0.00947261/step, 0.189452 hours remaining, 3782.117188 MB of memory in use. ENERGY: 28000 1848.0730 10530.5991 6936.4560 90.2588 -80650.9872 963.6690 0.0000 0.0000 24198.7738 -36083.1576 309.3413 -60281.9314 -35974.4212 310.7994 359.1325 372.1792 350325.7165 -52.3588 -52.6839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 12.1735 -437.348 139.098 -437.348 -517.531 8.14524 139.098 8.14524 -138.644 GPRESSURE: 28500 69.7319 -389.669 216.753 -425.789 -538.171 32.4848 59.3575 77.8408 -138.097 PRESSAVG: 28500 -158.759 7.17702 27.9829 7.17702 -250.793 1.55297 27.9829 1.55297 -12.6941 GPRESSAVG: 28500 -158.677 10.2543 27.8106 5.69614 -250.24 1.99181 28.3414 -0.291755 -12.3979 TIMING: 28500 CPU: 272.928, 0.00943862/step Wall: 272.928, 0.00943862/step, 0.187461 hours remaining, 3782.117188 MB of memory in use. ENERGY: 28500 1898.7714 10463.3275 6929.0822 101.4475 -80551.3825 526.7840 0.0000 0.0000 24221.1856 -36410.7843 309.6278 -60631.9699 -36319.9763 310.4151 -214.6672 -202.1789 350815.1681 -140.7487 -140.4385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 297.74 LDB: ============== END OF LOAD BALANCING =============== 297.741 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 297.744 LDB: ============= START OF LOAD BALANCING ============== 298.122 LDB: Largest compute 1994 load 0.109145 is 33.7% of average load 0.324129 LDB: Average compute 0.011234 is 3.5% of average load 0.324129 LDB: TIME 298.126 LOAD: AVG 0.324129 MAX 0.354082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3782.12 MB LDB: TIME 298.129 LOAD: AVG 0.324129 MAX 0.354082 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3782.12 MB LDB: TIME 298.135 LOAD: AVG 0.324129 MAX 0.341746 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3782.12 MB LDB: ============== END OF LOAD BALANCING =============== 298.138 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 298.142 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 29000 TO 310 KELVIN. PRESSURE: 29000 -267.703 -1.12709 51.7668 -1.12709 -45.1282 2.45596 51.7668 2.45596 -146.2 GPRESSURE: 29000 -197.994 -0.275681 204.941 -97.4622 48.2592 60.7507 21.5417 -42.3955 -201.037 PRESSAVG: 29000 -94.1816 7.03892 48.3699 7.03892 -171.808 62.2937 48.3699 62.2937 -12.3163 GPRESSAVG: 29000 -94.9226 5.55664 50.35 8.3264 -172.372 61.4737 45.3723 61.6791 -11.8707 TIMING: 29000 CPU: 277.675, 0.00949436/step Wall: 277.675, 0.00949436/step, 0.18725 hours remaining, 3782.117188 MB of memory in use. ENERGY: 29000 1871.3338 10441.8718 6994.9460 90.1531 -80546.6738 696.8069 0.0000 0.0000 24404.6183 -36046.9439 311.9727 -60451.5622 -35750.1764 309.8008 -153.0105 -116.9237 351883.2183 -92.7687 -93.0550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -100.461 -37.9391 15.1378 -37.9391 246.372 -609.361 15.1378 -609.361 -455.428 GPRESSURE: 29500 -146.495 -190.773 120.711 -32.3259 300.034 -366.014 -139.098 -571.042 -350.037 PRESSAVG: 29500 -141.003 -4.92519 -23.5763 -4.92519 -54.1228 55.6705 -23.5763 55.6705 -7.55202 GPRESSAVG: 29500 -142.433 -5.13978 -23.7867 -2.66417 -56.0933 58.0745 -25.0244 54.7833 -7.32771 TIMING: 29500 CPU: 282.356, 0.00936175/step Wall: 282.356, 0.00936175/step, 0.183334 hours remaining, 3782.117188 MB of memory in use. ENERGY: 29500 1891.3801 10565.3615 6947.9446 85.4233 -80796.6482 741.4855 0.0000 0.0000 24487.2461 -36077.8071 313.0290 -60565.0532 -35797.9796 311.5775 -103.1721 -65.4993 351064.7524 -67.5594 -68.6181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 74.4246 -68.9041 -24.0801 -68.9041 67.2574 48.6492 -24.0801 48.6492 58.0478 GPRESSURE: 30000 11.1517 -122.868 -181.027 20.3814 57.1534 167.208 45.7889 64.4194 228.738 PRESSAVG: 30000 -149.204 -24.7532 17.3673 -24.7532 -48.8972 16.5349 17.3673 16.5349 0.166022 GPRESSAVG: 30000 -148.626 -24.5216 17.8272 -24.6537 -50.7476 15.8082 19.0405 15.2243 1.10484 TIMING: 30000 CPU: 287.104, 0.00949643/step Wall: 287.104, 0.00949643/step, 0.184653 hours remaining, 3782.117188 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 1929.2087 10475.9500 6955.3415 89.8292 -80589.1197 727.6060 0.0000 0.0000 24223.9606 -36187.2236 309.6633 -60411.1842 -36094.1442 312.0603 66.5766 99.0144 350141.4023 -65.9783 -66.0897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE equil1.dcd 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 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 -39.3567 24.7791 -159.86 24.7791 -396.501 28.6157 -159.86 28.6157 88.3603 GPRESSURE: 30500 -95.4988 20.1755 -316.159 183.476 -338.072 151.929 -129.557 -8.3197 84.296 PRESSAVG: 30500 -152.925 -9.47238 -6.63974 -9.47238 -49.3752 14.3987 -6.63974 14.3987 -3.17633 GPRESSAVG: 30500 -152.666 -11.8087 -6.98143 -7.2864 -50.7911 16.2749 -6.53685 12.9238 -1.81827 TIMING: 30500 CPU: 291.872, 0.00953437/step Wall: 291.872, 0.00953437/step, 0.184066 hours remaining, 3782.117188 MB of memory in use. ENERGY: 30500 1891.7560 10473.3361 6898.1417 93.1121 -80645.6379 730.7058 0.0000 0.0000 24057.7100 -36500.8761 307.5381 -60558.5861 -36470.0138 310.8079 -115.8323 -116.4250 350805.2881 -68.4921 -68.4251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 312.922 LDB: ============== END OF LOAD BALANCING =============== 312.923 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 312.927 LDB: ============= START OF LOAD BALANCING ============== 313.312 LDB: Largest compute 608 load 0.110501 is 34.0% of average load 0.325296 LDB: Average compute 0.011237 is 3.5% of average load 0.325296 LDB: TIME 313.316 LOAD: AVG 0.325296 MAX 0.373319 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3782.12 MB LDB: TIME 313.319 LOAD: AVG 0.325296 MAX 0.373319 PROXIES: TOTAL 1138 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3782.12 MB LDB: TIME 313.326 LOAD: AVG 0.325296 MAX 0.343002 PROXIES: TOTAL 1141 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3782.12 MB LDB: ============== END OF LOAD BALANCING =============== 313.329 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 313.334 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31000 TO 310 KELVIN. PRESSURE: 31000 331.964 -275.738 66.4073 -275.738 -636.538 -180.26 66.4073 -180.26 -464.01 GPRESSURE: 31000 194.885 -343.595 23.7605 -374.203 -558.039 -267.436 54.2561 -3.42972 -304.223 PRESSAVG: 31000 -31.8365 -33.3509 -49.0537 -33.3509 -65.8086 -62.9441 -49.0537 -62.9441 7.18842 GPRESSAVG: 31000 -32.9625 -32.7859 -49.5222 -36.7404 -66.9998 -62.6627 -48.9475 -61.307 5.97265 TIMING: 31000 CPU: 296.634, 0.0095251/step Wall: 296.634, 0.0095251/step, 0.182564 hours remaining, 3782.117188 MB of memory in use. ENERGY: 31000 1837.2162 10387.8732 6919.8717 90.3477 -80562.9028 650.8132 0.0000 0.0000 24385.1007 -36291.6801 311.7232 -60676.7808 -35993.9443 309.9943 -256.1946 -222.4589 350991.7800 -30.1522 -31.3299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -55.5661 314.948 29.953 314.948 -202.998 -97.8549 29.953 -97.8549 -474.932 GPRESSURE: 31500 -182.33 289.062 82.4572 193.178 -72.629 -71.2493 -52.9695 -196.323 -444.511 PRESSAVG: 31500 -201.961 -42.6308 -36.1052 -42.6308 -126.056 -43.056 -36.1052 -43.056 3.38467 GPRESSAVG: 31500 -200.778 -40.0721 -36.4851 -44.1273 -125.399 -42.825 -36.6851 -43.7353 2.45575 TIMING: 31500 CPU: 301.383, 0.0094975/step Wall: 301.383, 0.0094975/step, 0.180716 hours remaining, 3788.117188 MB of memory in use. ENERGY: 31500 1939.2805 10485.7868 6949.8957 102.8029 -80393.6322 440.4960 0.0000 0.0000 24268.5368 -36206.8335 310.2332 -60475.3703 -36098.3441 311.1354 -244.4987 -233.1569 351000.3737 -108.2110 -107.9070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 160.387 -37.7462 12.2362 -37.7462 327.507 -73.21 12.2362 -73.21 -431.676 GPRESSURE: 32000 205.615 -171.208 129.988 -185.117 291.846 59.4392 -278.712 273.65 -406.318 PRESSAVG: 32000 -128.678 -69.4853 -39.1254 -69.4853 -123.224 -46.0698 -39.1254 -46.0698 -5.08936 GPRESSAVG: 32000 -128.589 -68.9432 -39.361 -68.628 -125.778 -47.4128 -40.1811 -43.5627 -4.39132 TIMING: 32000 CPU: 306.112, 0.00945874/step Wall: 306.112, 0.00945875/step, 0.178665 hours remaining, 3788.117188 MB of memory in use. ENERGY: 32000 1834.3443 10333.5251 6938.5727 111.7970 -80787.6177 829.1061 0.0000 0.0000 24075.5173 -36664.7553 307.7657 -60740.2726 -36633.9944 310.9824 18.7396 30.3809 350797.0412 -85.6637 -86.2528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 328.1 LDB: ============== END OF LOAD BALANCING =============== 328.101 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 328.104 LDB: ============= START OF LOAD BALANCING ============== 328.478 LDB: Largest compute 608 load 0.109713 is 33.6% of average load 0.326205 LDB: Average compute 0.011275 is 3.5% of average load 0.326205 LDB: TIME 328.482 LOAD: AVG 0.326205 MAX 0.364711 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3788.12 MB LDB: TIME 328.485 LOAD: AVG 0.326205 MAX 0.364711 PROXIES: TOTAL 1141 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3788.12 MB LDB: TIME 328.489 LOAD: AVG 0.326205 MAX 0.343965 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3788.12 MB LDB: ============== END OF LOAD BALANCING =============== 328.492 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 328.496 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 -197.851 -168.644 -334.977 -168.644 -647.389 10.974 -334.977 10.974 -442.073 GPRESSURE: 32500 -167.393 -9.62212 -418.163 -271.843 -572.58 -103.39 -307.031 -69.8212 -430.502 PRESSAVG: 32500 -107.695 -32.9352 21.2926 -32.9352 -91.7476 -49.7304 21.2926 -49.7304 10.4952 GPRESSAVG: 32500 -109.553 -32.6482 20.8148 -32.3158 -91.0276 -49.4184 20.2843 -49.4413 9.44776 TIMING: 32500 CPU: 310.877, 0.00952918/step Wall: 310.877, 0.00952918/step, 0.178672 hours remaining, 3788.117188 MB of memory in use. ENERGY: 32500 1906.3805 10407.9217 6921.9293 107.8338 -80569.3162 591.6435 0.0000 0.0000 24088.5361 -36545.0713 307.9321 -60633.6074 -36346.7080 309.5313 -429.1043 -390.1586 350224.9235 -62.9824 -63.7110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -431.408 -149.683 -331.277 -149.683 -344.744 -101.869 -331.277 -101.869 270.155 GPRESSURE: 33000 -486.965 -147.202 -282.528 -175.228 -268.027 -5.9974 -278.852 -139.867 271.625 PRESSAVG: 33000 -97.4388 -63.7441 -16.9825 -63.7441 -217.781 -30.4001 -16.9825 -30.4001 11.3773 GPRESSAVG: 33000 -98.7119 -62.6098 -16.991 -66.3584 -216.802 -30.8125 -18.0516 -28.9786 12.8438 TIMING: 33000 CPU: 315.695, 0.00963671/step Wall: 315.695, 0.00963671/step, 0.17935 hours remaining, 3788.117188 MB of memory in use. ENERGY: 33000 1852.8031 10345.5673 7005.1919 94.0825 -80472.3470 452.1394 0.0000 0.0000 24317.1254 -36405.4374 310.8543 -60722.5628 -36192.6557 309.3613 -168.6659 -161.1224 350229.5684 -101.2807 -100.8899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 150.66 370.112 19.6662 370.112 -145.897 3.16206 19.6662 3.16206 -23.0481 GPRESSURE: 33500 112.182 387.545 -38.1082 398.439 -91.5645 -40.1607 274.749 -6.67255 6.18016 PRESSAVG: 33500 -176.826 -11.6998 -9.9994 -11.6998 -62.2946 -26.7662 -9.9994 -26.7662 -1.81679 GPRESSAVG: 33500 -176.875 -11.7657 -10.4891 -12.2841 -64.8868 -27.7287 -6.3476 -26.7982 -3.07874 TIMING: 33500 CPU: 320.482, 0.00957341/step Wall: 320.482, 0.00957341/step, 0.176842 hours remaining, 3788.117188 MB of memory in use. ENERGY: 33500 1892.0784 10501.2380 6956.6659 86.6919 -80731.0468 791.0070 0.0000 0.0000 24173.6098 -36329.7558 309.0197 -60503.3656 -36197.5412 310.4432 -6.0950 8.9325 349905.9216 -80.3123 -81.6137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 343.454 LDB: ============== END OF LOAD BALANCING =============== 343.455 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 343.457 LDB: ============= START OF LOAD BALANCING ============== 343.838 LDB: Largest compute 1994 load 0.104330 is 32.0% of average load 0.326143 LDB: Average compute 0.011305 is 3.5% of average load 0.326143 LDB: TIME 343.842 LOAD: AVG 0.326143 MAX 0.362056 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3788.12 MB LDB: TIME 343.845 LOAD: AVG 0.326143 MAX 0.362056 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3788.12 MB LDB: TIME 343.85 LOAD: AVG 0.326143 MAX 0.343896 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3788.12 MB LDB: ============== END OF LOAD BALANCING =============== 343.853 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 343.857 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 -335.054 -449.794 -234.163 -449.794 -242.578 247.352 -234.163 247.352 -343.634 GPRESSURE: 34000 -391.046 -483.518 -245.035 -408.682 -132.233 370.668 -188.994 212.006 -395.071 PRESSAVG: 34000 -100.975 -12.9356 -29.493 -12.9356 -41.8325 -21.1254 -29.493 -21.1254 7.26718 GPRESSAVG: 34000 -101.334 -14.2726 -29.4981 -14.1188 -40.9816 -21.511 -31.2142 -21.4539 5.8151 TIMING: 34000 CPU: 325.302, 0.0096396/step Wall: 325.302, 0.0096396/step, 0.176726 hours remaining, 3794.117188 MB of memory in use. ENERGY: 34000 1928.7125 10423.1269 7008.1844 84.8165 -80900.3049 711.9135 0.0000 0.0000 24161.2905 -36582.2606 308.8622 -60743.5511 -36492.2945 311.0405 -307.0887 -306.1167 350933.0904 -45.1802 -45.5001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 206.705 174.458 -199.136 174.458 -31.1538 -198.412 -199.136 -198.412 113.918 GPRESSURE: 34500 242.219 31.6284 -297.168 368.817 44.7296 -142.952 -112.053 -176.511 56.5308 PRESSAVG: 34500 -116.034 -27.8004 16.0878 -27.8004 -96.5669 25.7041 16.0878 25.7041 10.1675 GPRESSAVG: 34500 -116.069 -29.6837 18.741 -28.5175 -95.7407 24.9796 15.4055 28.3341 10.5157 TIMING: 34500 CPU: 330.031, 0.00945942/step Wall: 330.031, 0.00945942/step, 0.172109 hours remaining, 3794.117188 MB of memory in use. ENERGY: 34500 1856.1060 10486.8417 6972.8573 76.9497 -80809.7352 845.1097 0.0000 0.0000 24178.4266 -36393.4443 309.0812 -60571.8709 -36195.1015 309.4537 96.4900 114.4931 350141.2098 -67.4777 -67.0981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 -436.409 -21.6554 -342.984 -21.6554 -53.0735 -25.7673 -342.984 -25.7673 -549.287 GPRESSURE: 35000 -418.636 256.552 -332.738 26.1702 -5.56804 -98.0585 -172.065 233.849 -484.078 PRESSAVG: 35000 -22.8767 -38.6384 70.0546 -38.6384 -31.6694 -6.9019 70.0546 -6.9019 -1.51803 GPRESSAVG: 35000 -23.5917 -40.4053 69.4755 -37.0023 -30.2784 -7.81494 71.5273 -6.78195 -2.2596 TIMING: 35000 CPU: 334.815, 0.00956716/step Wall: 334.815, 0.00956717/step, 0.172741 hours remaining, 3794.117188 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 1911.9543 10363.9671 6932.9535 91.6052 -80562.8495 473.5394 0.0000 0.0000 24205.6826 -36583.1474 309.4297 -60788.8300 -36280.6167 309.0104 -346.2566 -302.7605 349388.9324 -18.6881 -18.7099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 358.707 LDB: ============== END OF LOAD BALANCING =============== 358.708 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 358.711 LDB: ============= START OF LOAD BALANCING ============== 359.092 LDB: Largest compute 608 load 0.111339 is 33.9% of average load 0.328413 LDB: Average compute 0.011328 is 3.4% of average load 0.328413 LDB: TIME 359.096 LOAD: AVG 0.328413 MAX 0.363173 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 359.099 LOAD: AVG 0.328413 MAX 0.363173 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3794.12 MB LDB: TIME 359.105 LOAD: AVG 0.328413 MAX 0.345976 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 359.108 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 359.111 REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 -148.786 107.872 246.886 107.872 -232.784 -270.147 246.886 -270.147 254.403 GPRESSURE: 35500 -240.085 155.415 165.338 -29.202 -118.822 -131.042 352.797 -157.805 282.282 PRESSAVG: 35500 -28.1775 -9.54391 33.7096 -9.54391 -63.4597 -20.647 33.7096 -20.647 -9.26554 GPRESSAVG: 35500 -27.5397 -9.4428 35.9967 -10.3176 -61.0164 -18.9835 31.8146 -21.9169 -11.3808 TIMING: 35500 CPU: 339.583, 0.00953627/step Wall: 339.583, 0.00953627/step, 0.170858 hours remaining, 3794.117188 MB of memory in use. ENERGY: 35500 1888.7715 10378.3608 6968.9164 86.1796 -80703.4448 521.1622 0.0000 0.0000 24126.6631 -36733.3913 308.4195 -60860.0544 -36601.1898 309.1672 -42.3893 -25.5413 348074.2198 -33.6343 -33.3123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 36000 TO 310 KELVIN. PRESSURE: 36000 -112.124 -171.793 -123.187 -171.793 -297.814 377.779 -123.187 377.779 -394.499 GPRESSURE: 36000 -183.98 -324.54 -147.496 -21.3546 -125.689 334.294 -110.23 295.117 -377.179 PRESSAVG: 36000 -85.4927 -55.8627 -21.302 -55.8627 -27.8733 -6.86712 -21.302 -6.86711 -7.02059 GPRESSAVG: 36000 -86.4621 -54.9172 -21.8366 -56.8252 -24.019 -6.16753 -20.6892 -4.75238 -6.37311 TIMING: 36000 CPU: 344.333, 0.00949968/step Wall: 344.333, 0.00949968/step, 0.168883 hours remaining, 3794.117188 MB of memory in use. ENERGY: 36000 1932.1795 10425.1898 6956.9667 109.2702 -80915.6787 588.2843 0.0000 0.0000 24359.0244 -36544.7639 311.3899 -60903.7882 -36342.2126 308.9514 -268.1458 -228.9494 349208.5281 -40.1289 -38.9514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 -325.927 -317.565 52.3566 -317.565 184.72 70.746 52.3566 70.746 126.604 GPRESSURE: 36500 -105.193 -329.328 -121.838 -296.715 244.857 -114.085 171.852 102.852 -44.1173 PRESSAVG: 36500 -29.4982 -59.043 -11.4856 -59.043 39.6197 13.7407 -11.4856 13.7407 18.7366 GPRESSAVG: 36500 -30.9314 -57.4382 -12.0805 -59.501 41.227 12.63 -11.5456 15.9229 16.4338 TIMING: 36500 CPU: 349.079, 0.00949166/step Wall: 349.079, 0.00949166/step, 0.167422 hours remaining, 3794.117188 MB of memory in use. ENERGY: 36500 1975.7032 10303.9006 6952.7204 95.9361 -81218.9000 1037.2811 0.0000 0.0000 24269.2090 -36584.1497 310.2417 -60853.3586 -36466.1643 310.5029 -4.8679 31.8487 348343.4704 9.6194 8.9098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 373.987 LDB: ============== END OF LOAD BALANCING =============== 373.988 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 373.99 LDB: ============= START OF LOAD BALANCING ============== 374.379 LDB: Largest compute 1994 load 0.105417 is 32.2% of average load 0.327306 LDB: Average compute 0.011286 is 3.4% of average load 0.327306 LDB: TIME 374.383 LOAD: AVG 0.327306 MAX 0.371949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 374.386 LOAD: AVG 0.327306 MAX 0.371949 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3794.12 MB LDB: TIME 374.392 LOAD: AVG 0.327306 MAX 0.345062 PROXIES: TOTAL 1134 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 374.395 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 374.399 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 -11.6393 -156.282 -195.936 -156.282 326.696 -51.2327 -195.936 -51.2327 -364.921 GPRESSURE: 37000 42.8161 -55.3306 -198.19 -55.3415 323.117 -62.8857 -244.735 -7.17412 -365.403 PRESSAVG: 37000 4.70242 -2.64116 3.00165 -2.64116 -17.9419 -0.896214 3.00165 -0.896214 -3.42693 GPRESSAVG: 37000 6.24449 -4.01205 3.85434 -4.2281 -18.2053 0.854697 3.53614 -3.35589 -3.83969 TIMING: 37000 CPU: 353.935, 0.00971159/step Wall: 353.935, 0.00971159/step, 0.169953 hours remaining, 3800.117188 MB of memory in use. ENERGY: 37000 1923.5944 10386.0963 6948.8319 91.9424 -80539.1204 597.8027 0.0000 0.0000 24190.9982 -36399.8545 309.2420 -60590.8527 -36147.5305 309.5273 -16.6213 0.1767 349523.9157 -5.5555 -5.2668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 -480.957 5.46575 25.571 5.46575 -370.924 -35.9622 25.571 -35.9622 -256.045 GPRESSURE: 37500 -332.493 94.0558 -25.4737 8.8845 -560.079 -221.361 165.635 140.896 -129.025 PRESSAVG: 37500 -100.774 28.0843 53.2751 28.0843 -116.671 9.97172 53.2751 9.97172 24.3619 GPRESSAVG: 37500 -100.378 27.6077 52.4684 27.2988 -114.967 8.60674 54.0194 9.59159 21.1621 TIMING: 37500 CPU: 358.634, 0.00939935/step Wall: 358.634, 0.00939935/step, 0.163183 hours remaining, 3800.117188 MB of memory in use. ENERGY: 37500 1884.0135 10391.0840 6914.4331 79.8342 -80370.4662 570.7165 0.0000 0.0000 24309.0293 -36221.3556 310.7508 -60530.3849 -35994.9617 310.9081 -369.3086 -340.5323 350942.5375 -64.3611 -64.7278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38000 TO 310 KELVIN. PRESSURE: 38000 -279.659 94.827 73.6889 94.827 -76.7249 -34.8661 73.6889 -34.8661 237.151 GPRESSURE: 38000 -182.147 235.327 39.0997 201.419 -77.2945 146.503 -45.6409 74.3727 162.762 PRESSAVG: 38000 -87.6598 8.442 2.083 8.442 -127.549 26.8064 2.083 26.8064 -7.78812 GPRESSAVG: 38000 -87.5452 11.3903 1.83394 8.67466 -126.195 26.3202 1.5767 27.9928 -6.7404 TIMING: 38000 CPU: 363.392, 0.00951495/step Wall: 363.392, 0.00951495/step, 0.163869 hours remaining, 3800.117188 MB of memory in use. ENERGY: 38000 1942.3901 10483.7244 6977.2334 97.8134 -80429.4376 638.2715 0.0000 0.0000 24158.3497 -36131.6551 308.8246 -60290.0049 -36010.7220 311.8016 -39.7443 -32.2265 350858.7263 -74.3324 -73.4934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -324.844 -276.004 227.182 -276.004 -147.926 -35.189 227.182 -35.189 -594.774 GPRESSURE: 38500 -353.51 -225.127 122.42 -391.765 -117.383 -88.6205 70.7945 135.388 -531.192 PRESSAVG: 38500 -98.7714 -25.2789 -38.0621 -25.2789 -142.861 8.56065 -38.0621 8.56065 -7.72481 GPRESSAVG: 38500 -99.0081 -27.5443 -37.2039 -23.4581 -144.147 6.45809 -35.5591 10.5751 -8.38555 TIMING: 38500 CPU: 368.147, 0.00951068/step Wall: 368.147, 0.00951068/step, 0.162474 hours remaining, 3800.117188 MB of memory in use. ENERGY: 38500 1941.3242 10584.6286 7004.9346 81.6627 -80563.1858 559.9987 0.0000 0.0000 24233.2951 -36157.3420 309.7826 -60390.6371 -35996.6180 310.5684 -355.8477 -334.0283 349210.8331 -83.1190 -83.8468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 389.199 LDB: ============== END OF LOAD BALANCING =============== 389.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 389.202 LDB: ============= START OF LOAD BALANCING ============== 389.582 LDB: Largest compute 608 load 0.104697 is 32.1% of average load 0.326192 LDB: Average compute 0.011307 is 3.5% of average load 0.326192 LDB: TIME 389.586 LOAD: AVG 0.326192 MAX 0.35458 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.12 MB LDB: TIME 389.589 LOAD: AVG 0.326192 MAX 0.35458 PROXIES: TOTAL 1134 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3800.12 MB LDB: TIME 389.595 LOAD: AVG 0.326192 MAX 0.343862 PROXIES: TOTAL 1134 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3800.12 MB LDB: ============== END OF LOAD BALANCING =============== 389.598 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 389.602 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39000 TO 310 KELVIN. PRESSURE: 39000 -59.0922 -11.9721 -147.244 -11.9721 -213.054 156.815 -147.244 156.815 67.0557 GPRESSURE: 39000 -140.276 -59.298 -58.7033 -277.927 -145.257 -119.717 -146.479 139.829 200.915 PRESSAVG: 39000 -150.833 -33.8378 -44.5959 -33.8378 -131.382 5.22751 -44.5959 5.22751 3.25403 GPRESSAVG: 39000 -150.531 -34.3928 -45.4499 -35.8311 -132.36 6.54614 -44.2065 6.03362 1.95194 TIMING: 39000 CPU: 372.861, 0.00942833/step Wall: 372.861, 0.00942833/step, 0.159758 hours remaining, 3800.117188 MB of memory in use. ENERGY: 39000 1881.6655 10413.7404 6939.4370 86.0918 -80335.0985 467.8494 0.0000 0.0000 24369.5784 -36176.7360 311.5248 -60546.3144 -35918.5789 310.3527 -68.3635 -28.2061 349887.5042 -92.9869 -93.6464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 525.554 16.5067 -153.977 16.5067 361.633 -149.922 -153.977 -149.922 -278.474 GPRESSURE: 39500 476.342 108.437 -158.34 -87.3529 359.15 -134.798 -201.824 -42.6506 -163.073 PRESSAVG: 39500 -40.6029 -6.62843 0.0440397 -6.62843 -58.7787 19.4407 0.0440397 19.4407 -10.3025 GPRESSAVG: 39500 -42.7911 -6.03704 -0.625732 -7.74553 -59.7829 18.0477 -1.0351 18.9819 -8.3716 TIMING: 39500 CPU: 377.522, 0.00932249/step Wall: 377.522, 0.00932249/step, 0.15667 hours remaining, 3800.117188 MB of memory in use. ENERGY: 39500 1871.3658 10423.6575 6996.4428 84.6807 -80513.7071 665.0417 0.0000 0.0000 24078.5112 -36394.0075 307.8040 -60472.5187 -36406.5364 311.7678 202.9042 224.1396 351384.6691 -36.5614 -36.9819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40000 TO 310 KELVIN. PRESSURE: 40000 -133.74 -58.4151 -70.9738 -58.4151 -76.5669 94.814 -70.9738 94.814 49.2621 GPRESSURE: 40000 48.3847 -194.153 -96.87 -153.792 -84.3877 5.53371 -223.522 21.882 -30.6409 PRESSAVG: 40000 -95.3453 -25.7217 38.0443 -25.7217 -68.9177 -49.3243 38.0443 -49.3243 10.1026 GPRESSAVG: 40000 -94.2788 -28.2254 36.7788 -25.2202 -68.6337 -48.6892 41.0071 -48.6542 10.1332 TIMING: 40000 CPU: 382.239, 0.00943385/step Wall: 382.239, 0.00943385/step, 0.157231 hours remaining, 3800.117188 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 1878.0672 10462.6795 6991.8085 89.3385 -80809.4176 701.9176 0.0000 0.0000 24031.9577 -36653.6485 307.2089 -60685.6063 -36519.2877 309.2586 -53.6817 -22.2146 349688.6179 -51.3868 -50.9264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 404.217 LDB: ============== END OF LOAD BALANCING =============== 404.218 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 404.22 LDB: ============= START OF LOAD BALANCING ============== 404.596 LDB: Largest compute 608 load 0.117725 is 36.1% of average load 0.326333 LDB: Average compute 0.011295 is 3.5% of average load 0.326333 LDB: TIME 404.6 LOAD: AVG 0.326333 MAX 0.356125 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.12 MB LDB: TIME 404.602 LOAD: AVG 0.326333 MAX 0.356125 PROXIES: TOTAL 1134 MAXPE 19 MAXPATCH 20 RefineTorusLB MEM: 3800.12 MB LDB: TIME 404.607 LOAD: AVG 0.326333 MAX 0.344086 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3800.12 MB LDB: ============== END OF LOAD BALANCING =============== 404.61 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 404.613 REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 210.902 -315.143 265.94 -315.143 405.111 -294.661 265.94 -294.661 861.383 GPRESSURE: 40500 374.504 -371.792 226.712 -331.42 479.021 -281.892 386.536 -231.321 717.5 PRESSAVG: 40500 -68.3158 -14.8439 39.4775 -14.8439 -112.287 -1.99261 39.4775 -1.99261 5.73248 GPRESSAVG: 40500 -68.6565 -16.1559 41.5359 -14.4995 -110.63 -3.16302 39.8499 -1.78662 6.51882 TIMING: 40500 CPU: 386.942, 0.0094048/step Wall: 386.942, 0.0094048/step, 0.15544 hours remaining, 3800.117188 MB of memory in use. ENERGY: 40500 1887.4614 10468.2743 6939.7067 87.0351 -81032.4634 917.3243 0.0000 0.0000 24366.9480 -36365.7135 311.4912 -60732.6614 -36039.8108 308.3669 492.4653 523.6749 348819.2659 -58.2902 -57.5894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 354.263 -147.809 -207.228 -147.809 464.609 -48.3256 -207.228 -48.3256 127.805 GPRESSURE: 41000 313.718 -193.094 -254.36 -257.77 402.611 -165.9 -221.559 -65.3752 267.435 PRESSAVG: 41000 29.7164 -85.1676 35.4797 -85.1676 -118.905 -10.4036 35.4797 -10.4036 7.86253 GPRESSAVG: 41000 29.9667 -84.5902 36.9455 -87.9694 -117.401 -10.2829 36.0585 -9.66736 7.91747 TIMING: 41000 CPU: 391.676, 0.00946847/step Wall: 391.676, 0.00946847/step, 0.155178 hours remaining, 3800.117188 MB of memory in use. ENERGY: 41000 1879.6962 10547.1313 6968.6499 78.0546 -80796.2348 752.1452 0.0000 0.0000 24061.5383 -36509.0191 307.5870 -60570.5574 -36350.4913 310.1345 315.5589 327.9213 349945.2292 -27.1087 -26.5055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 538.444 254.059 -69.2471 254.059 239.902 -120.227 -69.2471 -120.227 611.956 GPRESSURE: 41500 492.919 150.699 -31.7392 345.889 431.439 -100.364 -72.16 -303.149 575.408 PRESSAVG: 41500 -26.4521 -31.9278 13.2874 -31.9278 -18.9373 -5.19824 13.2874 -5.19824 -0.983854 GPRESSAVG: 41500 -26.9918 -32.3308 12.688 -29.9926 -19.294 -3.65547 13.2329 -5.17392 -1.40685 TIMING: 41500 CPU: 396.418, 0.00948479/step Wall: 396.418, 0.00948479/step, 0.154128 hours remaining, 3800.117188 MB of memory in use. ENERGY: 41500 1868.0314 10422.3917 6958.3575 100.3307 -81084.8376 911.5784 0.0000 0.0000 24507.5179 -36316.6300 313.2881 -60824.1479 -36077.0168 311.3132 463.4338 499.9220 349528.2672 -15.4578 -15.8975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 419.338 LDB: ============== END OF LOAD BALANCING =============== 419.339 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 419.341 LDB: ============= START OF LOAD BALANCING ============== 419.723 LDB: Largest compute 608 load 0.108770 is 33.2% of average load 0.327979 LDB: Average compute 0.011314 is 3.4% of average load 0.327979 LDB: TIME 419.728 LOAD: AVG 0.327979 MAX 0.36931 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.12 MB LDB: TIME 419.73 LOAD: AVG 0.327979 MAX 0.36931 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3800.12 MB LDB: TIME 419.737 LOAD: AVG 0.327979 MAX 0.345714 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3800.12 MB LDB: ============== END OF LOAD BALANCING =============== 419.74 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 419.744 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 625.973 22.3028 -215.976 22.3028 146.86 -42.3804 -215.976 -42.3804 398.751 GPRESSURE: 42000 607.539 58.2874 -197.054 96.655 324.05 -16.3033 -185.528 -215.15 353.074 PRESSAVG: 42000 -111.231 -29.0421 8.54609 -29.0421 48.4958 13.4862 8.54609 13.4862 4.12842 GPRESSAVG: 42000 -109.63 -28.6767 7.90104 -27.8737 48.4269 13.2706 9.59769 12.229 4.03142 TIMING: 42000 CPU: 401.148, 0.00945908/step Wall: 401.148, 0.00945908/step, 0.152396 hours remaining, 3800.117188 MB of memory in use. ENERGY: 42000 1887.7476 10380.0432 7007.9580 78.7522 -80899.1530 722.3004 0.0000 0.0000 24358.1039 -36464.2478 311.3781 -60822.3517 -36222.9991 309.8148 390.5281 428.2210 348941.3843 -19.5356 -19.0572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 -141.83 -112.833 20.3566 -112.833 132.219 77.8117 20.3566 77.8117 413.143 GPRESSURE: 42500 -6.86702 -72.0679 4.53919 -41.9141 92.6416 -6.74069 81.9054 56.9271 307.044 PRESSAVG: 42500 -180.375 -45 19.5188 -45 13.7423 19.974 19.5188 19.974 3.68439 GPRESSAVG: 42500 -179.826 -43.2711 20.6788 -45.1846 11.657 19.9363 21.9084 19.0342 3.80484 TIMING: 42500 CPU: 405.877, 0.00945747/step Wall: 405.877, 0.00945747/step, 0.151057 hours remaining, 3800.117188 MB of memory in use. ENERGY: 42500 1949.8371 10511.1060 6994.1091 93.3423 -80781.0906 760.6842 0.0000 0.0000 24302.8788 -36169.1331 310.6722 -60472.0119 -35989.4209 310.7037 134.5109 130.9394 349848.7678 -54.3162 -54.7881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 -566.872 -51.521 -204.539 -51.521 -278.606 515.94 -204.539 515.94 258.259 GPRESSURE: 43000 -418.453 -152.849 -197.257 -92.7751 -341.473 465.733 -295.448 333.034 239.483 PRESSAVG: 43000 -104.132 -33.1694 55.8822 -33.1694 -38.0287 49.3314 55.8822 49.3314 4.00378 GPRESSAVG: 43000 -102.423 -34.0027 56.066 -34.5195 -39.2351 49.1339 54.053 49.7931 3.5691 TIMING: 43000 CPU: 410.597, 0.00944036/step Wall: 410.597, 0.00944036/step, 0.149472 hours remaining, 3800.117188 MB of memory in use. ENERGY: 43000 1890.7809 10576.5161 6997.5440 106.1042 -80890.0795 683.1046 0.0000 0.0000 24443.3145 -36192.7153 312.4674 -60636.0298 -35995.5795 311.5567 -195.7398 -173.4812 349759.2458 -46.0522 -46.0298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 434.477 LDB: ============== END OF LOAD BALANCING =============== 434.478 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 434.481 LDB: ============= START OF LOAD BALANCING ============== 434.86 LDB: Largest compute 608 load 0.114391 is 35.1% of average load 0.326336 LDB: Average compute 0.011276 is 3.5% of average load 0.326336 LDB: TIME 434.865 LOAD: AVG 0.326336 MAX 0.358476 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.12 MB LDB: TIME 434.868 LOAD: AVG 0.326336 MAX 0.358476 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3800.12 MB LDB: TIME 434.875 LOAD: AVG 0.326336 MAX 0.34411 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3800.12 MB LDB: ============== END OF LOAD BALANCING =============== 434.878 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 434.882 REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -206.886 217.409 19.9271 217.409 -177.767 166.471 19.9271 166.471 -471.112 GPRESSURE: 43500 -231.505 149.983 -131.502 237.078 -97.1921 202.255 -113.588 248.351 -423.483 PRESSAVG: 43500 -147.616 9.54097 -34.3647 9.54097 -151.462 94.3657 -34.3647 94.3657 -5.14864 GPRESSAVG: 43500 -147.774 8.59863 -33.8879 9.01878 -150.941 96.6225 -33.5725 94.5224 -4.28045 TIMING: 43500 CPU: 415.35, 0.0095069/step Wall: 415.35, 0.0095069/step, 0.149206 hours remaining, 3800.117188 MB of memory in use. ENERGY: 43500 1919.2490 10501.1109 6999.0354 73.8084 -80968.7086 801.9043 0.0000 0.0000 24151.9773 -36521.6234 308.7431 -60673.6007 -36307.7343 310.5172 -285.2550 -250.7268 349853.6195 -101.4090 -100.9984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44000 TO 310 KELVIN. PRESSURE: 44000 49.5067 248.414 -129.22 248.414 -295.209 -181.537 -129.22 -181.537 -398.517 GPRESSURE: 44000 198.858 185.09 -143.431 213.13 -242.512 -290.303 -250.668 52.0545 -508.362 PRESSAVG: 44000 -56.2892 -18.6849 -13.0758 -18.6849 -94.0398 -18.8289 -13.0758 -18.8289 -7.1029 GPRESSAVG: 44000 -55.2732 -20.6051 -12.652 -17.6747 -93.2416 -18.5183 -13.303 -21.4822 -7.1974 TIMING: 44000 CPU: 420.115, 0.00952988/step Wall: 420.115, 0.00952988/step, 0.148243 hours remaining, 3800.117188 MB of memory in use. ENERGY: 44000 1858.8825 10468.6763 6983.9529 104.1336 -80915.7930 701.2668 0.0000 0.0000 24367.8374 -36431.0434 311.5025 -60798.8808 -36218.6023 309.9021 -214.7401 -184.0053 349966.8200 -52.4773 -51.9041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 44500 TO 310 KELVIN. PRESSURE: 44500 -64.0051 346.308 -294.943 346.308 167.826 249.495 -294.943 249.495 697.186 GPRESSURE: 44500 126.075 392.025 -340.412 174.196 144.838 29.6001 -81.1232 5.09934 644.831 PRESSAVG: 44500 -31.3581 -20.5548 13.0498 -20.5548 -68.0215 10.9287 13.0498 10.9287 3.78665 GPRESSAVG: 44500 -30.2867 -17.7376 14.4319 -21.2288 -68.2389 10.5688 13.7151 9.89619 3.50172 TIMING: 44500 CPU: 424.857, 0.00948396/step Wall: 424.857, 0.00948396/step, 0.146211 hours remaining, 3800.117188 MB of memory in use. ENERGY: 44500 1931.7773 10343.9342 6981.2380 94.1107 -80631.3981 799.8855 0.0000 0.0000 24254.8573 -36225.5952 310.0583 -60480.4525 -36035.8496 310.4523 267.0025 305.2478 350018.4065 -31.8643 -31.6746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 449.647 LDB: ============== END OF LOAD BALANCING =============== 449.648 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 449.651 LDB: ============= START OF LOAD BALANCING ============== 450.022 LDB: Largest compute 608 load 0.115900 is 35.6% of average load 0.325588 LDB: Average compute 0.011242 is 3.5% of average load 0.325588 LDB: TIME 450.027 LOAD: AVG 0.325588 MAX 0.354781 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.12 MB LDB: TIME 450.03 LOAD: AVG 0.325588 MAX 0.354781 PROXIES: TOTAL 1135 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3800.12 MB LDB: TIME 450.035 LOAD: AVG 0.325588 MAX 0.343322 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3800.12 MB LDB: ============== END OF LOAD BALANCING =============== 450.038 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 450.041 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 -318.4 -222.339 173.554 -222.339 -489.981 -0.363337 173.554 -0.363337 -684.903 GPRESSURE: 45000 -244.154 -334.201 310.204 -258.229 -583.321 155.275 -27.9345 -20.1974 -594.616 PRESSAVG: 45000 -60.647 -29.959 37.9584 -29.959 -13.9185 75.5667 37.9584 75.5667 -11.5848 GPRESSAVG: 45000 -58.725 -30.769 37.9202 -30.2219 -13.7502 75.4423 36.9298 74.025 -11.239 TIMING: 45000 CPU: 429.615, 0.00951494/step Wall: 429.615, 0.00951494/step, 0.145367 hours remaining, 3800.117188 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 1935.4086 10496.0141 6975.0353 91.6345 -80445.5807 611.3301 0.0000 0.0000 24184.2188 -36151.9393 309.1553 -60336.1581 -35958.3214 311.2044 -497.7612 -474.0302 350978.4747 -28.7168 -27.9047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 79.2206 -232.498 289.56 -232.498 -527.062 24.3201 289.56 24.3201 142.131 GPRESSURE: 45500 56.6113 -319.386 329.622 -253.098 -511.955 26.5787 148.335 -109.318 314.087 PRESSAVG: 45500 -162.788 -12.9775 -8.53929 -12.9775 -117.358 43.2168 -8.53929 43.2168 8.88527 GPRESSAVG: 45500 -162.421 -15.6775 -7.06648 -13.7745 -116.924 42.8034 -7.43213 43.5468 8.20134 TIMING: 45500 CPU: 434.264, 0.00929817/step Wall: 434.264, 0.00929817/step, 0.140764 hours remaining, 3800.117188 MB of memory in use. ENERGY: 45500 1954.2018 10482.8569 6976.5773 90.6000 -80630.2776 684.9781 0.0000 0.0000 24108.6926 -36332.3709 308.1898 -60441.0635 -36259.0455 311.7024 -101.9035 -47.0853 350699.5705 -90.4203 -90.3811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46000 TO 310 KELVIN. PRESSURE: 46000 -471.626 287.587 91.6237 287.587 47.7768 -125.804 91.6237 -125.804 -447.296 GPRESSURE: 46000 -348.958 281.902 178.83 251.863 -52.3247 48.566 22.5226 -219.016 -462.559 PRESSAVG: 46000 -131.519 -3.0489 17.1831 -3.0489 -38.6039 38.9846 17.1831 38.9846 0.297907 GPRESSAVG: 46000 -131.178 -1.99252 16.7339 -3.16154 -38.6134 39.9213 17.0269 39.9504 -1.33786 TIMING: 46000 CPU: 438.957, 0.00938664/step Wall: 438.957, 0.00938664/step, 0.1408 hours remaining, 3800.117188 MB of memory in use. ENERGY: 46000 1874.1648 10430.7992 6967.6078 99.1521 -80785.8672 690.6500 0.0000 0.0000 24200.7686 -36522.7247 309.3668 -60723.4933 -36391.0571 310.1212 -290.3817 -287.9472 351131.1022 -56.6083 -57.0431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -233.87 -158.754 401.887 -158.754 22.3645 -9.77476 401.887 -9.77476 278.654 GPRESSURE: 46500 -140.677 -261.532 405.22 -211.893 52.7971 -157.736 203.978 46.1684 221.72 PRESSAVG: 46500 -150.552 50.7214 -13.1405 50.7214 -63.0753 -8.13733 -13.1405 -8.13733 15.3787 GPRESSAVG: 46500 -149.017 50.1612 -13.4145 50.0348 -62.0631 -8.59805 -12.7466 -9.48121 14.1242 TIMING: 46500 CPU: 443.614, 0.00931394/step Wall: 443.614, 0.00931394/step, 0.138416 hours remaining, 3800.117188 MB of memory in use. ENERGY: 46500 1892.6188 10446.7188 6942.9771 97.1869 -80988.1005 869.4669 0.0000 0.0000 24120.3049 -36618.8271 308.3383 -60739.1320 -36475.5297 309.3592 22.3829 44.6132 350939.5733 -66.0828 -65.6520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 464.682 LDB: ============== END OF LOAD BALANCING =============== 464.683 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 464.686 LDB: ============= START OF LOAD BALANCING ============== 465.059 LDB: Largest compute 608 load 0.108517 is 33.3% of average load 0.325641 LDB: Average compute 0.011228 is 3.4% of average load 0.325641 LDB: TIME 465.063 LOAD: AVG 0.325641 MAX 0.359685 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.12 MB LDB: TIME 465.066 LOAD: AVG 0.325641 MAX 0.359685 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3800.12 MB LDB: TIME 465.073 LOAD: AVG 0.325641 MAX 0.342963 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3800.12 MB LDB: ============== END OF LOAD BALANCING =============== 465.076 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 465.08 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47000 TO 310 KELVIN. PRESSURE: 47000 -660.269 -18.1704 149.35 -18.1704 -447.688 564.158 149.35 564.158 -446.879 GPRESSURE: 47000 -531.291 -19.4211 138.694 42.3238 -284.128 336.514 145.717 362.316 -615.929 PRESSAVG: 47000 -103.074 -0.233972 3.5842 -0.233972 -53.4608 63.2021 3.5842 63.2021 -11.1233 GPRESSAVG: 47000 -101.867 -0.211475 6.44736 0.596883 -56.0852 64.8322 4.09802 61.818 -11.5251 TIMING: 47000 CPU: 448.383, 0.00953812/step Wall: 448.383, 0.00953812/step, 0.140422 hours remaining, 3806.117188 MB of memory in use. ENERGY: 47000 1954.9377 10463.0107 6954.5725 77.6602 -80537.0466 494.7904 0.0000 0.0000 24237.0610 -36355.0141 309.8308 -60592.0750 -36166.2470 308.7982 -518.2785 -477.1164 350020.0854 -55.8859 -56.4925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 89.9997 -145.546 -24.4794 -145.546 -51.1213 -16.516 -24.4794 -16.516 -576.09 GPRESSURE: 47500 182.752 -55.4115 -63.1031 -124.794 -57.5202 -15.7766 -88.995 3.2298 -603.524 PRESSAVG: 47500 -42.4392 27.8579 27.6852 27.8579 47.2396 37.5324 27.6852 37.5324 -0.79105 GPRESSAVG: 47500 -43.7074 28.3328 26.7981 27.2695 48.5504 38.6562 28.7746 38.0621 -1.42168 TIMING: 47500 CPU: 453.143, 0.0095192/step Wall: 453.143, 0.0095192/step, 0.138822 hours remaining, 3806.117188 MB of memory in use. ENERGY: 47500 1887.7623 10499.3654 6987.2905 95.6798 -80718.2707 632.5340 0.0000 0.0000 24103.6778 -36511.9609 308.1257 -60615.6388 -36434.1126 310.8135 -179.0705 -159.4306 349727.6781 1.3364 1.1404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 -39.9144 -9.42246 240.059 -9.42246 204.489 -180.854 240.059 -180.854 490.261 GPRESSURE: 48000 -73.6545 -306.29 171.034 172.782 385.541 -168.966 240.495 -248.589 484.672 PRESSAVG: 48000 -159.687 26.4487 -10.6475 26.4487 -23.5746 20.9505 -10.6475 20.9505 0.447733 GPRESSAVG: 48000 -161.015 25.9666 -9.54984 25.3517 -23.23 22.5414 -11.685 20.3087 -0.498475 TIMING: 48000 CPU: 457.894, 0.00950283/step Wall: 457.894, 0.00950283/step, 0.137263 hours remaining, 3806.117188 MB of memory in use. ENERGY: 48000 1866.3100 10387.6452 6938.8816 91.7232 -80817.5266 862.5226 0.0000 0.0000 24313.7993 -36356.6447 310.8118 -60670.4440 -36010.3339 309.2112 218.2786 265.5195 348773.7209 -60.9381 -61.5812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 479.887 LDB: ============== END OF LOAD BALANCING =============== 479.888 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 479.891 LDB: ============= START OF LOAD BALANCING ============== 480.272 LDB: Largest compute 608 load 0.111632 is 34.2% of average load 0.326822 LDB: Average compute 0.011301 is 3.5% of average load 0.326822 LDB: TIME 480.276 LOAD: AVG 0.326822 MAX 0.35838 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.12 MB LDB: TIME 480.279 LOAD: AVG 0.326822 MAX 0.35838 PROXIES: TOTAL 1131 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3806.12 MB LDB: TIME 480.284 LOAD: AVG 0.326822 MAX 0.344534 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3806.12 MB LDB: ============== END OF LOAD BALANCING =============== 480.287 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 480.29 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 115.405 -87.2966 -28.9559 -87.2966 25.4562 -40.8475 -28.9559 -40.8475 -12.6823 GPRESSURE: 48500 136.678 -95.481 -144.875 -151.94 122.534 -187.244 -128.455 -230.246 -62.7769 PRESSAVG: 48500 -13.2937 -46.2571 23.5978 -46.2571 51.051 1.21788 23.5978 1.21788 -6.06688 GPRESSAVG: 48500 -13.9166 -46.657 24.1396 -47.5312 50.7525 2.05845 21.9733 1.46477 -5.48576 TIMING: 48500 CPU: 462.652, 0.00951486/step Wall: 462.652, 0.00951486/step, 0.136115 hours remaining, 3806.117188 MB of memory in use. ENERGY: 48500 1940.4001 10527.0288 6999.4192 96.8752 -80595.8309 693.2547 0.0000 0.0000 24281.7605 -36057.0922 310.4022 -60338.8527 -35797.6756 310.4606 42.7263 65.4783 350015.3954 10.5635 10.4501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49000 TO 310 KELVIN. PRESSURE: 49000 -207.898 142.994 52.3376 142.994 -48.2238 -12.7999 52.3376 -12.7999 -471.067 GPRESSURE: 49000 -228.555 218.463 11.1419 37.9943 97.5881 -85.8897 319.79 27.032 -471.856 PRESSAVG: 49000 -47.8219 -51.6979 7.97738 -51.6979 13.6684 -21.5751 7.97738 -21.5751 8.0311 GPRESSAVG: 49000 -46.5114 -52.4672 9.93715 -50.0787 14.6529 -21.8511 5.84604 -23.0956 8.28049 TIMING: 49000 CPU: 467.37, 0.0094375/step Wall: 467.37, 0.0094375/step, 0.133698 hours remaining, 3806.117188 MB of memory in use. ENERGY: 49000 1921.5396 10538.7867 6918.4752 97.9543 -80829.0305 804.9113 0.0000 0.0000 24305.8047 -36241.5586 310.7096 -60547.3633 -36098.9673 311.6596 -242.3963 -200.9412 350275.1971 -8.7075 -7.8593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -483.126 -104.359 27.8849 -104.359 96.6822 106.318 27.8849 106.318 450.627 GPRESSURE: 49500 -420.977 -91.7879 26.3263 -190.293 210.406 152.372 48.9305 149.92 285.095 PRESSAVG: 49500 -60.4801 -52.0989 39.2668 -52.0989 -70.5242 4.32783 39.2668 4.32783 4.98981 GPRESSAVG: 49500 -61.5413 -51.5195 39.4763 -50.7757 -68.8932 5.54447 38.0417 6.40928 3.54585 TIMING: 49500 CPU: 472.083, 0.00942478/step Wall: 472.083, 0.00942478/step, 0.132209 hours remaining, 3806.117188 MB of memory in use. ENERGY: 49500 1908.8862 10354.4758 6904.5855 88.8978 -80777.2246 768.3976 0.0000 0.0000 24344.3160 -36407.6656 311.2019 -60751.9816 -36204.1869 310.6634 21.3944 24.8416 348699.8538 -42.0049 -42.2962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 495.001 LDB: ============== END OF LOAD BALANCING =============== 495.002 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 495.004 LDB: ============= START OF LOAD BALANCING ============== 495.384 LDB: Largest compute 608 load 0.121097 is 36.8% of average load 0.328754 LDB: Average compute 0.011337 is 3.4% of average load 0.328754 LDB: TIME 495.388 LOAD: AVG 0.328754 MAX 0.36513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.12 MB LDB: TIME 495.391 LOAD: AVG 0.328754 MAX 0.36513 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3806.12 MB LDB: TIME 495.395 LOAD: AVG 0.328754 MAX 0.346658 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3806.12 MB LDB: ============== END OF LOAD BALANCING =============== 495.398 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 495.401 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50000 TO 310 KELVIN. PRESSURE: 50000 -901.896 -99.9957 0.815619 -99.9957 -411.114 143.957 0.815619 143.957 -418.07 GPRESSURE: 50000 -812.526 4.03092 -22.6665 -73.7754 -442.278 128.14 116.455 78.6758 -396.662 PRESSAVG: 50000 -70.8389 -59.9669 -14.5835 -59.9669 -42.8065 2.81586 -14.5835 2.81586 8.72998 GPRESSAVG: 50000 -70.8009 -59.7646 -15.5428 -61.0419 -42.8544 3.27466 -15.7964 3.63419 7.48598 TIMING: 50000 CPU: 476.83, 0.00949404/step Wall: 476.83, 0.00949404/step, 0.131862 hours remaining, 3806.117188 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 1901.9672 10516.7602 6943.4394 84.1018 -80680.9983 622.5861 0.0000 0.0000 24528.4321 -36083.7115 313.5555 -60612.1436 -35763.2488 310.1382 -577.0267 -550.4885 349066.9880 -34.9718 -35.3898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 -21.5018 104.875 -117.535 104.875 22.4833 -457.502 -117.535 -457.502 -179.714 GPRESSURE: 50500 59.313 134.324 -239.458 218.943 92.4973 -493.146 -36.1727 -356.244 -236.457 PRESSAVG: 50500 -92.0304 -45.3293 20.2142 -45.3293 -40.5774 -40.0997 20.2142 -40.0997 0.0375018 GPRESSAVG: 50500 -92.4985 -45.9293 20.461 -43.7224 -40.3207 -39.2301 21.1642 -40.5185 0.493846 TIMING: 50500 CPU: 481.564, 0.00946935/step Wall: 481.564, 0.00946935/step, 0.130204 hours remaining, 3806.117188 MB of memory in use. ENERGY: 50500 1854.9279 10499.1678 7003.3005 82.4855 -80575.7141 573.5949 0.0000 0.0000 24121.0569 -36441.1807 308.3479 -60562.2375 -36324.5989 310.5109 -59.5775 -28.2156 348656.1908 -44.1901 -44.1085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 147.206 216.168 -381.17 216.168 -461.371 234.168 -381.17 234.168 467.678 GPRESSURE: 51000 128.325 58.2987 -441.542 264.121 -291.962 235.172 -200.892 99.6879 402.688 PRESSAVG: 51000 -45.9273 -30.2143 1.25935 -30.2143 -36.4622 -17.6008 1.25935 -17.6008 -2.90485 GPRESSAVG: 51000 -45.2803 -29.8344 1.71122 -30.8441 -36.3689 -17.9253 0.229692 -15.0774 -3.00187 TIMING: 51000 CPU: 486.369, 0.00961006/step Wall: 486.369, 0.00961006/step, 0.130804 hours remaining, 3806.117188 MB of memory in use. ENERGY: 51000 1876.3802 10529.9448 6912.0505 83.6690 -80717.9007 546.6585 0.0000 0.0000 24376.6072 -36392.5907 311.6147 -60769.1979 -36195.7558 310.2144 51.1711 79.6834 347723.8035 -28.4314 -28.2170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 510.282 LDB: ============== END OF LOAD BALANCING =============== 510.283 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 510.286 LDB: ============= START OF LOAD BALANCING ============== 510.671 LDB: Largest compute 608 load 0.109617 is 33.5% of average load 0.327477 LDB: Average compute 0.011321 is 3.5% of average load 0.327477 LDB: TIME 510.676 LOAD: AVG 0.327477 MAX 0.373639 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.12 MB LDB: TIME 510.678 LOAD: AVG 0.327477 MAX 0.373639 PROXIES: TOTAL 1134 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3806.12 MB LDB: TIME 510.683 LOAD: AVG 0.327477 MAX 0.345182 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3806.12 MB LDB: ============== END OF LOAD BALANCING =============== 510.686 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 510.69 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 112.296 -276.504 -104.009 -276.504 71.3377 -87.7012 -104.009 -87.7012 -168.964 GPRESSURE: 51500 141.366 -184.165 -56.8579 -277.123 109.131 14.557 -47.0189 -180.796 -166.961 PRESSAVG: 51500 -75.7473 4.82443 8.09322 4.82443 31.2426 -42.2437 8.09322 -42.2437 11.263 GPRESSAVG: 51500 -76.1601 4.61005 6.90725 4.34978 32.2461 -41.475 6.41208 -41.4837 13.1943 TIMING: 51500 CPU: 491.177, 0.00961417/step Wall: 491.177, 0.00961417/step, 0.129524 hours remaining, 3806.117188 MB of memory in use. ENERGY: 51500 1884.9631 10491.7523 6943.4685 83.5301 -80711.3786 601.6556 0.0000 0.0000 24376.7447 -36329.2643 311.6164 -60706.0090 -36136.9373 311.0111 4.8901 27.8455 349985.8103 -11.0806 -10.2399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 14.7132 -80.9809 -243.575 -80.9809 43.2539 -111.003 -243.575 -111.003 1346.78 GPRESSURE: 52000 -79.0812 -282.6 -423.275 -47.358 211.755 -177.699 -196.38 -241.49 1327.65 PRESSAVG: 52000 -125.409 -14.8574 -2.65893 -14.8574 -38.3092 1.83037 -2.65893 1.83037 -15.7921 GPRESSAVG: 52000 -125.223 -14.8909 -4.6825 -17.2601 -40.1269 -0.21151 -1.60698 3.54638 -15.5995 TIMING: 52000 CPU: 495.93, 0.00950749/step Wall: 495.93, 0.00950749/step, 0.126767 hours remaining, 3806.117188 MB of memory in use. ENERGY: 52000 1887.0443 10478.7522 6975.8967 97.3007 -80808.5862 745.8873 0.0000 0.0000 24174.9483 -36448.7569 309.0368 -60623.7051 -36326.0230 310.9561 468.2484 486.7743 349107.9898 -59.8369 -60.3165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -720.873 -404.004 146.685 -404.004 -877.746 -142.605 146.685 -142.605 -680.597 GPRESSURE: 52500 -701.684 -486.111 88.8949 -363.303 -867.069 25.9955 293.093 -115.96 -705.914 PRESSAVG: 52500 -59.9814 -7.81756 -12.3843 -7.81756 -39.0121 -13.7274 -12.3843 -13.7274 -19.4974 GPRESSAVG: 52500 -60.4569 -8.88579 -11.5187 -8.36473 -40.503 -13.2853 -12.8466 -13.9553 -17.7926 TIMING: 52500 CPU: 500.718, 0.00957621/step Wall: 500.718, 0.00957621/step, 0.126353 hours remaining, 3806.117188 MB of memory in use. ENERGY: 52500 1883.2185 10620.3275 6930.4126 90.3941 -80727.9901 562.3933 0.0000 0.0000 24222.7234 -36418.5206 309.6475 -60641.2441 -36236.7550 309.6670 -759.7383 -758.2222 350072.6180 -39.4970 -39.5842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 525.584 LDB: ============== END OF LOAD BALANCING =============== 525.585 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 525.588 LDB: ============= START OF LOAD BALANCING ============== 525.973 LDB: Largest compute 608 load 0.106801 is 32.6% of average load 0.327948 LDB: Average compute 0.011331 is 3.5% of average load 0.327948 LDB: TIME 525.977 LOAD: AVG 0.327948 MAX 0.373901 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.12 MB LDB: TIME 525.98 LOAD: AVG 0.327948 MAX 0.373901 PROXIES: TOTAL 1136 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3806.12 MB LDB: TIME 525.986 LOAD: AVG 0.327948 MAX 0.345528 PROXIES: TOTAL 1137 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3806.12 MB LDB: ============== END OF LOAD BALANCING =============== 525.99 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 525.994 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -19.4443 78.7343 -305.572 78.7343 270.333 178.69 -305.572 178.69 126.894 GPRESSURE: 53000 -61.3563 166.478 -198.405 -76.7446 242.99 55.4531 -349.316 186.204 196.517 PRESSAVG: 53000 -21.8269 1.86602 -7.69207 1.86602 -35.9345 -14.3367 -7.69207 -14.3367 12.0059 GPRESSAVG: 53000 -20.9583 0.771082 -6.07494 1.55171 -34.988 -17.8581 -8.3252 -12.993 13.2626 TIMING: 53000 CPU: 505.535, 0.00963232/step Wall: 505.535, 0.00963232/step, 0.125755 hours remaining, 3806.117188 MB of memory in use. ENERGY: 53000 1913.4067 10616.6486 6986.4232 91.5167 -80517.6588 545.9785 0.0000 0.0000 24230.5399 -36133.1454 309.7474 -60363.6852 -35941.1718 310.8332 125.9278 126.0503 348451.0786 -15.2518 -14.2279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -95.6004 159.687 -53.1689 159.687 -76.5426 248.763 -53.1689 248.763 558.165 GPRESSURE: 53500 28.843 150.591 10.7584 74.1246 -24.5459 251.351 130.755 173.336 346.786 PRESSAVG: 53500 -106.954 -24.5777 33.7978 -24.5777 -11.3812 -31.7076 33.7978 -31.7076 5.46182 GPRESSAVG: 53500 -107.701 -24.5617 31.7982 -23.9681 -12.0353 -31.2572 33.8235 -32.4862 3.68032 TIMING: 53500 CPU: 510.261, 0.00945305/step Wall: 510.261, 0.00945305/step, 0.122102 hours remaining, 3812.117188 MB of memory in use. ENERGY: 53500 1874.0559 10442.0542 6943.1791 88.3391 -80613.4135 679.6082 0.0000 0.0000 24332.1212 -36254.0559 311.0460 -60586.1771 -36158.0557 310.9500 128.6739 117.0277 349601.0606 -37.6244 -38.6854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 -283.66 34.1602 141.66 34.1602 -485.91 -41.0883 141.66 -41.0883 -366.458 GPRESSURE: 54000 -320.766 57.5773 89.1644 -10.1851 -456.32 -95.564 -11.84 196.325 -265.895 PRESSAVG: 54000 -56.3528 -7.08322 -9.2595 -7.08322 -51.8955 -61.4325 -9.2595 -61.4325 2.98803 GPRESSAVG: 54000 -56.66 -8.02729 -7.41164 -7.50693 -52.6339 -60.8888 -7.1857 -61.0972 2.56107 TIMING: 54000 CPU: 514.984, 0.00944547/step Wall: 514.984, 0.00944547/step, 0.120692 hours remaining, 3812.117188 MB of memory in use. ENERGY: 54000 1886.7544 10622.4328 7004.6829 81.0214 -80580.8063 509.5257 0.0000 0.0000 24236.8076 -36239.5814 309.8275 -60476.3890 -36037.2127 310.4587 -378.6762 -347.6602 350745.4130 -35.0867 -35.5776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 42.3197 -38.3331 -182.798 -38.3331 170.699 205.234 -182.798 205.234 -598.775 GPRESSURE: 54500 97.8562 187.059 -227.891 39.1279 152.87 214.155 -51.8574 253.469 -572.63 PRESSAVG: 54500 -130.282 -16.1767 -14.7705 -16.1767 -65.5285 -28.47 -14.7705 -28.47 -1.3644 GPRESSAVG: 54500 -129.06 -14.7584 -16.1612 -15.2169 -67.2113 -27.607 -12.0697 -26.7161 -2.66571 TIMING: 54500 CPU: 519.784, 0.00960123/step Wall: 519.784, 0.00960123/step, 0.121349 hours remaining, 3812.117188 MB of memory in use. ENERGY: 54500 1870.8692 10437.2434 6970.0837 92.6965 -80807.5239 719.3704 0.0000 0.0000 24271.6117 -36445.6490 310.2725 -60717.2607 -36248.3327 309.5829 -128.5853 -107.3011 350297.6059 -65.7249 -66.3124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 540.849 LDB: ============== END OF LOAD BALANCING =============== 540.85 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 540.852 LDB: ============= START OF LOAD BALANCING ============== 541.236 LDB: Largest compute 608 load 0.115338 is 35.3% of average load 0.327064 LDB: Average compute 0.011284 is 3.5% of average load 0.327064 LDB: TIME 541.241 LOAD: AVG 0.327064 MAX 0.365959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 541.243 LOAD: AVG 0.327064 MAX 0.365959 PROXIES: TOTAL 1137 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 541.25 LOAD: AVG 0.327064 MAX 0.344805 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 541.253 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 541.257 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55000 TO 310 KELVIN. PRESSURE: 55000 -261.126 -192.3 23.8298 -192.3 -65.6186 -90.2525 23.8298 -90.2525 373.856 GPRESSURE: 55000 -144.741 -309.839 73.1324 -95.8046 -169.219 -187.041 124.189 -195.808 508.069 PRESSAVG: 55000 -224.699 70.1665 -6.80686 70.1665 -77.4498 -56.1923 -6.80686 -56.1923 1.62605 GPRESSAVG: 55000 -222.644 69.7812 -6.29451 71.2593 -77.9047 -55.2734 -6.72423 -56.4402 1.25859 TIMING: 55000 CPU: 524.567, 0.00956513/step Wall: 524.567, 0.00956513/step, 0.119564 hours remaining, 3812.117188 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 1932.9260 10438.7528 6924.8134 85.4311 -80879.7203 636.9644 0.0000 0.0000 24342.7323 -36518.1001 311.1816 -60860.8324 -36179.3058 309.0109 15.7038 64.7031 349868.1185 -100.1742 -99.7633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -233.647 62.1741 -224.188 62.1741 -190.304 33.8223 -224.188 33.8223 -199.446 GPRESSURE: 55500 -81.1292 100.511 -154.752 134.443 -117.07 25.9899 -34.7862 -176.82 -283.325 PRESSAVG: 55500 -137.066 18.0867 25.4843 18.0867 -65.2392 61.4734 25.4843 61.4734 5.61483 GPRESSAVG: 55500 -136.504 18.9175 27.0004 17.995 -65.7582 61.0787 25.2687 62.5611 4.15169 TIMING: 55500 CPU: 529.299, 0.00946382/step Wall: 529.299, 0.00946382/step, 0.116983 hours remaining, 3812.117188 MB of memory in use. ENERGY: 55500 1936.6369 10340.4490 6935.5260 90.4436 -80755.3475 742.4788 0.0000 0.0000 24249.7414 -36460.0718 309.9929 -60709.8131 -36179.3747 309.0487 -207.7991 -160.5080 349047.7387 -65.5633 -66.0369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 -88.9108 106.906 206.119 106.906 545.95 -173.94 206.119 -173.94 -79.6614 GPRESSURE: 56000 -39.1178 -62.7178 131.371 -39.619 566.96 -111.02 -9.35554 -127.737 -144.198 PRESSAVG: 56000 -35.0177 1.11261 13.5001 1.11261 38.7458 0.511823 13.5001 0.511823 16.8388 GPRESSAVG: 56000 -35.0641 2.10208 12.5691 0.840109 40.7776 1.50734 12.4277 0.799936 14.6294 TIMING: 56000 CPU: 534.075, 0.00955305/step Wall: 534.075, 0.00955305/step, 0.116759 hours remaining, 3812.117188 MB of memory in use. ENERGY: 56000 1881.1028 10593.4153 6965.5111 87.7490 -80937.5678 704.1036 0.0000 0.0000 24055.1172 -36650.5689 307.5049 -60705.6861 -36566.8937 310.2825 125.7926 127.8812 348020.4897 6.8556 6.7810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 556.072 LDB: ============== END OF LOAD BALANCING =============== 556.073 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 556.075 LDB: ============= START OF LOAD BALANCING ============== 556.458 LDB: Largest compute 608 load 0.114145 is 34.8% of average load 0.327894 LDB: Average compute 0.011350 is 3.5% of average load 0.327894 LDB: TIME 556.462 LOAD: AVG 0.327894 MAX 0.357634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 556.465 LOAD: AVG 0.327894 MAX 0.357634 PROXIES: TOTAL 1133 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 556.471 LOAD: AVG 0.327894 MAX 0.345655 PROXIES: TOTAL 1132 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 556.474 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 556.478 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 -424.54 97.2519 -119.517 97.2519 -154.027 407.431 -119.517 407.431 -201.766 GPRESSURE: 56500 -527.734 162.426 -125.232 53.0324 10.0517 153.844 -83.9932 396.362 -155.409 PRESSAVG: 56500 -62.9479 -40.1858 3.05793 -40.1858 17.4808 -1.73795 3.05793 -1.73795 5.70612 GPRESSAVG: 56500 -62.9171 -39.6886 2.74254 -41.1604 17.8375 -1.71615 3.9538 -1.88589 5.59545 TIMING: 56500 CPU: 538.844, 0.0095376/step Wall: 538.844, 0.0095376/step, 0.115246 hours remaining, 3812.117188 MB of memory in use. ENERGY: 56500 1863.0848 10332.5547 6946.5813 99.1178 -80828.6983 633.8055 0.0000 0.0000 24109.8385 -36843.7157 308.2045 -60953.5542 -36707.1564 307.7682 -260.1112 -224.3636 348497.5841 -13.2537 -13.1614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 366.961 39.7475 -123.708 39.7475 -41.0885 -47.3251 -123.708 -47.3251 74.1587 GPRESSURE: 57000 307.255 166.418 -5.47783 213.211 46.1524 -172.654 -171.086 -70.158 112.901 PRESSAVG: 57000 -16.6905 -45.5291 23.4833 -45.5291 39.1448 48.16 23.4833 48.16 -4.4409 GPRESSAVG: 57000 -16.5598 -45.9985 24.0925 -46.119 37.1288 46.9996 23.3045 49.3522 -3.38419 TIMING: 57000 CPU: 543.566, 0.00944278/step Wall: 543.566, 0.00944278/step, 0.112789 hours remaining, 3812.117188 MB of memory in use. ENERGY: 57000 1905.7602 10464.8830 6986.4404 88.7730 -81035.3939 757.3897 0.0000 0.0000 24185.0156 -36647.1320 309.1655 -60832.1476 -36363.6638 308.5256 133.3436 155.4362 347632.7664 6.0045 5.7283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 338.386 -1.03041 193.952 -1.03041 4.6267 -420.974 193.952 -420.974 -200.387 GPRESSURE: 57500 480.687 -6.75267 348.215 -154.661 45.6666 -136.458 143.065 -254.021 -280.264 PRESSAVG: 57500 -22.3314 -81.7672 -37.5848 -81.7672 -26.7273 -29.8627 -37.5848 -29.8627 4.1907 GPRESSAVG: 57500 -20.4805 -82.26 -36.7545 -81.5826 -26.6337 -28.5239 -34.5822 -30.3866 4.87662 TIMING: 57500 CPU: 548.348, 0.00956548/step Wall: 548.348, 0.00956548/step, 0.112926 hours remaining, 3812.117188 MB of memory in use. ENERGY: 57500 1908.0304 10298.2990 6917.7118 91.4635 -81111.8243 844.1569 0.0000 0.0000 24224.1827 -36827.9799 309.6662 -61052.1627 -36608.9171 308.1821 47.5419 82.0299 347086.2008 -14.9560 -14.0792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 571.304 LDB: ============== END OF LOAD BALANCING =============== 571.305 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 571.308 LDB: ============= START OF LOAD BALANCING ============== 571.697 LDB: Largest compute 608 load 0.112959 is 34.3% of average load 0.329184 LDB: Average compute 0.011374 is 3.5% of average load 0.329184 LDB: TIME 571.701 LOAD: AVG 0.329184 MAX 0.364673 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 571.704 LOAD: AVG 0.329184 MAX 0.364673 PROXIES: TOTAL 1132 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 571.71 LOAD: AVG 0.329184 MAX 0.346958 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 571.713 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 571.716 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 58000 TO 310 KELVIN. PRESSURE: 58000 -235.305 -211.201 16.408 -211.201 -23.1723 -155.754 16.408 -155.754 368.573 GPRESSURE: 58000 -246.139 -119.751 -33.7196 -144.409 -47.7324 -51.5475 104.046 -171.666 455.586 PRESSAVG: 58000 -160.448 -44.0911 32.6415 -44.0911 -84.7428 -3.42476 32.6415 -3.42476 -3.05848 GPRESSAVG: 58000 -161.248 -44.1075 32.0738 -44.0587 -86.521 -3.40595 29.6113 -2.03988 -2.8245 TIMING: 58000 CPU: 553.138, 0.00957846/step Wall: 553.138, 0.00957846/step, 0.111749 hours remaining, 3812.117188 MB of memory in use. ENERGY: 58000 1865.8223 10351.6414 6930.6304 86.1826 -80533.4347 475.5873 0.0000 0.0000 24235.8235 -36587.7473 309.8150 -60823.5708 -36357.8804 309.6541 36.6983 53.9048 347548.8066 -82.7498 -83.5310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -64.3844 -521.89 -91.7869 -521.89 -364.745 206.136 -91.7869 206.136 -295.143 GPRESSURE: 58500 -24.8853 -530.163 -141.997 -456.456 -141.802 152.026 -91.8723 142.912 -453.447 PRESSAVG: 58500 -88.9366 -8.03736 42.4524 -8.03736 -40.0181 -34.9286 42.4524 -34.9286 4.26582 GPRESSAVG: 58500 -88.4805 -9.11509 39.8263 -7.83941 -39.5094 -35.99 40.6586 -34.3224 3.42509 TIMING: 58500 CPU: 557.86, 0.00944525/step Wall: 557.86, 0.00944525/step, 0.108883 hours remaining, 3812.117188 MB of memory in use. ENERGY: 58500 1959.3737 10478.1906 6910.4520 95.9018 -80728.3499 554.4524 0.0000 0.0000 24342.4614 -36387.5181 311.1782 -60729.9795 -36168.3713 309.8020 -241.4240 -206.7113 348075.1908 -41.5630 -41.5216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 58500 WRITING COORDINATES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59000 TO 310 KELVIN. PRESSURE: 59000 -310.641 -95.7083 -395.227 -95.7083 -622.802 -79.1984 -395.227 -79.1984 127.738 GPRESSURE: 59000 -230.083 -126.194 -442.513 -287.613 -502.956 -69.4795 -484.503 -91.2813 125.454 PRESSAVG: 59000 -79.5984 -41.1917 -49.6515 -41.1917 40.7451 5.71679 -49.6515 5.71679 -3.49743 GPRESSAVG: 59000 -77.7902 -42.8308 -48.7574 -39.634 39.5991 6.7409 -49.4335 5.50191 -3.52313 TIMING: 59000 CPU: 562.621, 0.00952155/step Wall: 562.621, 0.00952155/step, 0.10844 hours remaining, 3812.117188 MB of memory in use. ENERGY: 59000 1923.3148 10486.5958 6975.1896 90.8028 -80715.0455 575.9244 0.0000 0.0000 24383.5616 -36279.6565 311.7036 -60663.2181 -36027.7770 311.8812 -268.5682 -202.5282 349458.8425 -14.1169 -13.9047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 586.545 LDB: ============== END OF LOAD BALANCING =============== 586.546 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 586.548 LDB: ============= START OF LOAD BALANCING ============== 586.93 LDB: Largest compute 608 load 0.113880 is 34.8% of average load 0.327274 LDB: Average compute 0.011293 is 3.5% of average load 0.327274 LDB: TIME 586.934 LOAD: AVG 0.327274 MAX 0.361246 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 586.937 LOAD: AVG 0.327274 MAX 0.361246 PROXIES: TOTAL 1130 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 586.943 LOAD: AVG 0.327274 MAX 0.345102 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 586.946 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 586.95 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -555.23 137.331 24.6171 137.331 -375.885 -8.03611 24.6171 -8.03611 -371.007 GPRESSURE: 59500 -383.803 321.335 -126.999 117.394 -519.365 -43.1366 369.592 -62.4482 -311.2 PRESSAVG: 59500 -84.5843 -101.946 -40.0518 -101.946 -26.557 51.0343 -40.0518 51.0343 -2.39882 GPRESSAVG: 59500 -83.9463 -100.41 -41.2387 -101.995 -25.6667 52.1523 -42.2254 49.6037 -2.45795 TIMING: 59500 CPU: 567.416, 0.00958983/step Wall: 567.416, 0.00958983/step, 0.107886 hours remaining, 3812.117188 MB of memory in use. ENERGY: 59500 1909.9090 10385.6652 6924.0318 84.8469 -80401.4446 441.8509 0.0000 0.0000 24327.8501 -36327.2907 310.9914 -60655.1408 -36189.9871 310.4167 -434.0408 -404.7894 349601.0779 -37.8467 -37.3570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 57.5664 -16.7213 -86.497 -16.7213 -517.21 21.9512 -86.497 21.9512 -303.299 GPRESSURE: 60000 42.8874 -87.3382 25.4184 125.461 -416.738 -9.10272 -148.935 66.4899 -352.427 PRESSAVG: 60000 -21.7898 -44.7903 -7.10945 -44.7903 -92.9561 15.4268 -7.10945 15.4268 -18.5771 GPRESSAVG: 60000 -19.3066 -44.2837 -6.30575 -44.0084 -92.7897 17.4578 -10.241 14.2037 -18.9865 TIMING: 60000 CPU: 572.164, 0.00949605/step Wall: 572.164, 0.00949605/step, 0.105512 hours remaining, 3812.117188 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 1900.4006 10473.6478 6951.9260 94.9417 -80873.6246 604.2653 0.0000 0.0000 24442.3612 -36406.0819 312.4552 -60848.4431 -36236.8410 310.0270 -254.3141 -242.0925 348308.9754 -44.4410 -43.6943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 -474.458 -150.725 -18.3886 -150.725 247.03 -104.002 -18.3886 -104.002 -359.714 GPRESSURE: 60500 -445.475 -235.976 -92.8005 -61.8003 249.318 -46.9781 -235.06 26.1442 -328.256 PRESSAVG: 60500 -34.0793 -39.118 33.4187 -39.118 -36.4339 2.82543 33.4187 2.82543 17.0902 GPRESSAVG: 60500 -31.8592 -38.7144 34.124 -40.4992 -35.7787 3.65474 32.9795 2.69643 16.3847 TIMING: 60500 CPU: 576.882, 0.00943688/step Wall: 576.882, 0.00943688/step, 0.103544 hours remaining, 3812.117188 MB of memory in use. ENERGY: 60500 1896.2419 10494.8597 6868.7532 83.9994 -80457.9221 256.6058 0.0000 0.0000 24237.0401 -36620.4219 309.8305 -60857.4620 -36405.5816 310.3031 -195.7138 -174.8045 349303.1466 -17.8076 -17.0844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 601.716 LDB: ============== END OF LOAD BALANCING =============== 601.717 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 601.72 LDB: ============= START OF LOAD BALANCING ============== 602.101 LDB: Largest compute 608 load 0.111265 is 33.9% of average load 0.328347 LDB: Average compute 0.011347 is 3.5% of average load 0.328347 LDB: TIME 602.105 LOAD: AVG 0.328347 MAX 0.365296 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 602.108 LOAD: AVG 0.328347 MAX 0.365296 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 602.116 LOAD: AVG 0.328347 MAX 0.346132 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 602.119 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 602.122 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61000 TO 310 KELVIN. PRESSURE: 61000 369.83 14.3099 62.0537 14.3099 -335.199 -54.1736 62.0537 -54.1736 44.7503 GPRESSURE: 61000 287.546 -47.4405 54.9359 -35.5588 -193.735 -114.151 82.1671 81.2599 69.5519 PRESSAVG: 61000 -94.7184 -8.77682 -15.6968 -8.77682 -6.87934 -0.236199 -15.6968 -0.236199 -0.563941 GPRESSAVG: 61000 -95.8974 -7.89013 -15.3813 -11.7449 -5.40117 1.12412 -16.4555 -0.506278 -2.451 TIMING: 61000 CPU: 581.667, 0.0095697/step Wall: 581.667, 0.0095697/step, 0.103672 hours remaining, 3812.117188 MB of memory in use. ENERGY: 61000 1902.3602 10457.4003 6973.9762 95.0684 -80914.1634 714.0806 0.0000 0.0000 23990.0873 -36781.1904 306.6736 -60771.2778 -36677.2132 309.6261 26.4603 54.4543 348680.9260 -34.0539 -34.5832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 32.9689 38.4235 -220.983 38.4235 -50.2805 296.18 -220.983 296.18 -65.0545 GPRESSURE: 61500 -147.751 -63.3066 -256.253 101.013 75.6151 303.545 -190.364 144.14 -81.6464 PRESSAVG: 61500 -131.576 4.77083 -17.4869 4.77083 -57.939 13.2315 -17.4869 13.2315 -5.1942 GPRESSAVG: 61500 -133.441 6.73001 -16.3381 6.17564 -58.1943 13.6279 -17.454 10.5489 -4.96861 TIMING: 61500 CPU: 586.392, 0.0094502/step Wall: 586.392, 0.0094502/step, 0.101065 hours remaining, 3812.117188 MB of memory in use. ENERGY: 61500 1854.2878 10440.5558 6892.0328 95.0223 -80986.2992 766.1375 0.0000 0.0000 24316.5923 -36621.6707 310.8475 -60938.2630 -36335.2313 308.8618 -27.4554 -51.2606 348696.0954 -64.9031 -65.5347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 179.759 -148.11 -82.0696 -148.11 -36.1459 -219.177 -82.0696 -219.177 290.273 GPRESSURE: 62000 71.8825 33.7122 -16.666 -113.156 59.5129 -63.3207 -67.1313 -145.201 457.563 PRESSAVG: 62000 -114.095 -6.48313 8.3361 -6.48313 -15.4956 -47.7255 8.3361 -47.7255 -4.28392 GPRESSAVG: 62000 -113.651 -3.292 9.96608 -7.34816 -15.8481 -48.877 7.58023 -46.4708 -3.73214 TIMING: 62000 CPU: 591.191, 0.00959738/step Wall: 591.191, 0.00959738/step, 0.101306 hours remaining, 3812.117188 MB of memory in use. ENERGY: 62000 1836.9130 10391.5577 6869.9954 100.9400 -80123.2506 308.3839 0.0000 0.0000 24289.4236 -36326.0369 310.5002 -60615.4606 -36121.8384 309.3284 144.6285 196.3196 348894.6953 -44.6250 -44.4106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 75.976 -309.641 -32.1578 -309.641 -290.197 256.915 -32.1578 256.915 -107.269 GPRESSURE: 62500 187.002 -328.892 -83.7958 -442.227 -320.141 267.002 -76.2045 160.828 -93.4002 PRESSAVG: 62500 19.5608 21.2991 6.66776 21.2991 -64.185 -89.5426 6.66776 -89.5426 -9.44862 GPRESSAVG: 62500 19.7972 20.8327 4.7425 21.7918 -64.2501 -88.3007 8.41029 -88.6522 -10.5761 TIMING: 62500 CPU: 595.968, 0.00955364/step Wall: 595.968, 0.00955364/step, 0.0995171 hours remaining, 3812.117188 MB of memory in use. ENERGY: 62500 1934.1972 10355.7742 6904.4152 79.8680 -80638.6188 682.5667 0.0000 0.0000 24214.7430 -36467.0544 309.5455 -60681.7975 -36323.3690 310.5027 -107.1636 -75.5132 349551.5910 -18.0243 -18.3430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 617.032 LDB: ============== END OF LOAD BALANCING =============== 617.034 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 617.037 LDB: ============= START OF LOAD BALANCING ============== 617.421 LDB: Largest compute 1840 load 0.107068 is 32.7% of average load 0.327381 LDB: Average compute 0.011288 is 3.4% of average load 0.327381 LDB: TIME 617.426 LOAD: AVG 0.327381 MAX 0.361092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 617.428 LOAD: AVG 0.327381 MAX 0.361092 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 617.435 LOAD: AVG 0.327381 MAX 0.344939 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 617.438 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 617.442 REASSIGNING VELOCITIES AT STEP 63000 TO 310 KELVIN. PRESSURE: 63000 131.273 69.5061 -5.37888 69.5061 64.7983 302.084 -5.37888 302.084 255.352 GPRESSURE: 63000 196.877 170.824 -70.1943 15.8279 45.3095 156.096 24.4174 396.563 229.674 PRESSAVG: 63000 -16.6424 35.2543 -26.79 35.2543 -63.5297 -26.9191 -26.79 -26.9191 -9.85408 GPRESSAVG: 63000 -17.8373 35.241 -25.249 33.4768 -64.168 -27.2876 -26.8337 -25.0874 -10.3285 TIMING: 63000 CPU: 600.73, 0.00952401/step Wall: 600.73, 0.00952401/step, 0.0978857 hours remaining, 3812.117188 MB of memory in use. ENERGY: 63000 1876.3307 10482.5009 6901.5294 85.1546 -80783.8475 782.3247 0.0000 0.0000 23951.6894 -36704.3178 306.1828 -60656.0072 -36652.4553 310.5012 150.4745 157.2869 348675.6790 -30.0087 -30.7779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 -87.3985 -145.817 -20.7728 -145.817 -782.303 -2.77996 -20.7728 -2.77996 -11.3541 GPRESSURE: 63500 -207.893 54.6314 -76.0213 -71.7044 -645.632 65.448 -185.411 153.429 -38.7766 PRESSAVG: 63500 -107.932 -16.9532 -7.30991 -16.9532 -12.8874 -23.2032 -7.30991 -23.2032 -7.76975 GPRESSAVG: 63500 -110.516 -16.5123 -6.94461 -14.57 -11.8875 -23.884 -7.85248 -24.874 -6.95961 TIMING: 63500 CPU: 605.485, 0.00951065/step Wall: 605.485, 0.00951064/step, 0.0964274 hours remaining, 3812.117188 MB of memory in use. ENERGY: 63500 1900.8322 10281.5648 6847.2928 107.4430 -80639.9997 433.8123 0.0000 0.0000 24286.2788 -36782.7758 310.4600 -61069.0546 -36648.6326 308.6646 -293.6852 -297.4336 349390.8188 -42.8629 -43.1210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 63500 WRITING COORDINATES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64000 TO 310 KELVIN. PRESSURE: 64000 108.693 -52.9333 329.416 -52.9333 -202.63 -4.28754 329.416 -4.28754 -562.306 GPRESSURE: 64000 30.8415 131.452 266.068 -107.063 -134.189 -54.0251 399.827 -141.147 -505.27 PRESSAVG: 64000 6.27609 43.3578 -7.48403 43.3578 47.1761 -18.8478 -7.48403 -18.8478 5.75524 GPRESSAVG: 64000 8.12916 43.1185 -8.18503 42.1715 46.9856 -17.8692 -6.7069 -18.3791 5.97699 TIMING: 64000 CPU: 610.244, 0.00951862/step Wall: 610.244, 0.00951862/step, 0.0951862 hours remaining, 3812.117188 MB of memory in use. ENERGY: 64000 1877.2858 10486.4843 6863.6320 83.4878 -80871.8328 587.8835 0.0000 0.0000 24246.9846 -36726.0747 309.9576 -60973.0593 -36477.5691 308.3324 -218.7477 -202.8725 348015.1650 19.7358 20.3639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 632.246 LDB: ============== END OF LOAD BALANCING =============== 632.247 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 632.25 LDB: ============= START OF LOAD BALANCING ============== 632.633 LDB: Largest compute 608 load 0.111569 is 34.1% of average load 0.327142 LDB: Average compute 0.011354 is 3.5% of average load 0.327142 LDB: TIME 632.637 LOAD: AVG 0.327142 MAX 0.362492 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 632.64 LOAD: AVG 0.327142 MAX 0.362492 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 632.647 LOAD: AVG 0.327142 MAX 0.344941 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 632.65 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 632.654 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -102.547 350.562 141.59 350.562 485.086 110.111 141.59 110.111 -63.3161 GPRESSURE: 64500 -99.772 80.6314 29.3545 163.783 466.841 123.782 90.6293 -51.8569 48.529 PRESSAVG: 64500 51.4237 111.006 6.19519 111.006 9.04759 -48.7977 6.19519 -48.7977 -0.0975254 GPRESSAVG: 64500 52.2102 108.08 4.79086 110.768 9.53032 -48.5543 5.0296 -47.8334 -0.901242 TIMING: 64500 CPU: 614.985, 0.00948205/step Wall: 614.985, 0.00948205/step, 0.0935036 hours remaining, 3812.117188 MB of memory in use. ENERGY: 64500 1906.6796 10464.3068 6959.3940 92.3393 -80847.6949 829.0325 0.0000 0.0000 24570.2382 -36025.7046 314.0899 -60595.9427 -35681.7211 309.3660 106.4079 138.5326 347887.0292 20.1246 20.2798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 -225.891 22.992 494.046 22.992 -484.424 -281.394 494.046 -281.394 -81.278 GPRESSURE: 65000 -366.396 -61.0707 433.604 53.9867 -504.926 -199.392 281.111 -207.648 24.8611 PRESSAVG: 65000 -22.894 87.4975 -53.6647 87.4975 -17.7269 2.03962 -53.6647 2.03962 11.3765 GPRESSAVG: 65000 -22.8477 87.9325 -54.8669 87.0959 -18.2523 1.1151 -52.9462 1.89562 10.2999 TIMING: 65000 CPU: 619.706, 0.00944108/step Wall: 619.706, 0.00944108/step, 0.0917883 hours remaining, 3812.117188 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 1865.3399 10258.3945 6916.0813 95.2330 -80701.1997 643.1547 0.0000 0.0000 24166.7790 -36756.2173 308.9323 -60922.9963 -36677.4698 311.2262 -263.8645 -282.1538 348907.5725 -9.7481 -10.2667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -611.71 -220.985 143.564 -220.985 -207.763 107.347 143.564 107.347 -261.937 GPRESSURE: 65500 -397.304 -243.133 78.7955 12.0678 -282.012 132.556 140.085 20.0051 -308.092 PRESSAVG: 65500 9.04057 -3.62018 27.7574 -3.62018 -0.0514335 -5.32801 27.7574 -5.32801 8.27284 GPRESSAVG: 65500 10.6094 -4.26875 29.1595 -6.61586 -1.01754 -3.67929 29.7757 -4.03933 6.31085 TIMING: 65500 CPU: 624.41, 0.00940715/step Wall: 624.41, 0.00940714/step, 0.0901518 hours remaining, 3812.117188 MB of memory in use. ENERGY: 65500 1936.5937 10338.7033 6969.8819 91.8395 -80677.4247 473.4820 0.0000 0.0000 23991.2688 -36875.6554 306.6887 -60866.9242 -36861.2894 309.5631 -360.4698 -329.1362 348222.3039 5.7540 5.3009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 647.37 LDB: ============== END OF LOAD BALANCING =============== 647.371 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 647.374 LDB: ============= START OF LOAD BALANCING ============== 647.756 LDB: Largest compute 608 load 0.104141 is 31.8% of average load 0.327964 LDB: Average compute 0.011365 is 3.5% of average load 0.327964 LDB: TIME 647.76 LOAD: AVG 0.327964 MAX 0.36187 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 647.763 LOAD: AVG 0.327964 MAX 0.36187 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 647.77 LOAD: AVG 0.327964 MAX 0.345835 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 647.773 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 647.776 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 400.428 254.018 47.2415 254.018 505.714 -107.287 47.2415 -107.287 -473.955 GPRESSURE: 66000 437.054 208.032 196.455 236.592 513.968 -297.068 94.864 -52.4942 -478.883 PRESSAVG: 66000 -24.6749 62.1334 97.0921 62.1334 -88.772 -45.0074 97.0921 -45.0074 -1.88141 GPRESSAVG: 66000 -23.4255 60.2392 95.9183 61.2487 -88.0309 -44.3768 97.4686 -45.0578 -3.27629 TIMING: 66000 CPU: 629.195, 0.00957106/step Wall: 629.195, 0.00957106/step, 0.0903934 hours remaining, 3812.117188 MB of memory in use. ENERGY: 66000 1847.2484 10311.7233 6872.4902 83.1147 -81035.1810 743.6449 0.0000 0.0000 24341.9452 -36835.0142 311.1716 -61176.9593 -36704.7202 308.2967 144.0622 157.3796 348518.5967 -38.4428 -38.2442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 475.061 -271.391 -111.95 -271.391 -53.655 -22.8045 -111.95 -22.8045 -110.663 GPRESSURE: 66500 568.193 -404.999 -19.5001 -159.763 -43.5831 -208.893 -66.7109 -51.1897 -125.83 PRESSAVG: 66500 -70.0962 11.6709 37.3562 11.6709 -66.7572 -10.4531 37.3562 -10.4531 -5.81708 GPRESSAVG: 66500 -69.7753 12.6428 37.5581 9.75858 -66.6313 -11.487 36.7376 -9.88667 -6.40907 TIMING: 66500 CPU: 633.892, 0.00939307/step Wall: 633.892, 0.00939307/step, 0.0874077 hours remaining, 3812.117188 MB of memory in use. ENERGY: 66500 1859.0538 10372.0480 6922.6687 95.8983 -80406.9301 536.7896 0.0000 0.0000 24375.1264 -36245.3452 311.5957 -60620.4716 -36049.5214 309.4901 103.5812 132.9264 348422.5928 -47.5568 -47.6052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 485.653 -14.7381 133.958 -14.7381 217.417 -186.061 133.958 -186.061 577.272 GPRESSURE: 67000 615.353 73.2341 200.322 -15.7734 191.716 -198.878 166.151 -215.205 553.117 PRESSAVG: 67000 28.6688 -17.3261 -13.7708 -17.3261 16.0828 -68.6396 -13.7708 -68.6396 -0.555782 GPRESSAVG: 67000 27.8521 -16.3291 -13.0876 -17.8656 17.444 -68.4649 -14.3394 -65.7081 2.38247 TIMING: 67000 CPU: 638.68, 0.00957574/step Wall: 638.68, 0.00957574/step, 0.0877776 hours remaining, 3812.117188 MB of memory in use. ENERGY: 67000 1902.3480 10325.7080 6878.3584 94.6599 -80802.2566 890.7609 0.0000 0.0000 24019.4616 -36690.9599 307.0491 -60710.4215 -36591.0241 311.1799 426.7805 453.3954 347575.2096 14.7319 15.8929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 662.575 LDB: ============== END OF LOAD BALANCING =============== 662.576 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 662.579 LDB: ============= START OF LOAD BALANCING ============== 662.959 LDB: Largest compute 608 load 0.114904 is 34.9% of average load 0.328922 LDB: Average compute 0.011341 is 3.4% of average load 0.328922 LDB: TIME 662.963 LOAD: AVG 0.328922 MAX 0.359334 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 662.966 LOAD: AVG 0.328922 MAX 0.359334 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 662.972 LOAD: AVG 0.328922 MAX 0.346738 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 662.974 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 662.978 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 15.1157 -232.851 -375.928 -232.851 62.9647 7.36582 -375.928 7.36582 450.663 GPRESSURE: 67500 42.5266 -138.403 -410.444 -261.266 -60.4966 -70.6025 -317.102 118.299 613.33 PRESSAVG: 67500 -96.9019 19.2275 -22.6133 19.2275 49.5004 0.92545 -22.6133 0.92545 -4.63288 GPRESSAVG: 67500 -98.5097 17.9654 -23.3025 20.8638 49.7318 -1.79804 -24.9101 -0.201943 -4.57096 TIMING: 67500 CPU: 643.454, 0.0095485/step Wall: 643.454, 0.0095485/step, 0.0862017 hours remaining, 3812.117188 MB of memory in use. ENERGY: 67500 1873.0891 10224.5869 6942.9439 86.9633 -80443.2946 652.2723 0.0000 0.0000 24409.2755 -36254.1636 312.0323 -60663.4392 -36041.4283 311.0080 176.2476 198.4534 347897.1472 -17.3448 -17.7830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 -581.965 174.831 150.321 174.831 -110.579 184.54 150.321 184.54 -293.98 GPRESSURE: 68000 -558.264 163.599 134.286 190.586 -74.7083 37.013 160.803 131.755 -262.694 PRESSAVG: 68000 -156.528 4.33793 71.7983 4.33793 -30.5367 -39.1501 71.7983 -39.1501 0.43097 GPRESSAVG: 68000 -156.017 4.73543 71.8125 3.45748 -31.3608 -38.5994 70.6323 -39.2326 0.423563 TIMING: 68000 CPU: 648.123, 0.00933852/step Wall: 648.123, 0.00933852/step, 0.083009 hours remaining, 3812.117188 MB of memory in use. ENERGY: 68000 1859.4714 10391.4718 6887.0682 81.9759 -80091.7691 438.6773 0.0000 0.0000 24347.3181 -36085.7865 311.2402 -60433.1045 -35793.9619 310.9693 -328.8413 -298.5554 349426.9636 -62.2111 -62.3180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 -366.381 -268.303 143.021 -268.303 124.938 -219.946 143.021 -219.946 229.018 GPRESSURE: 68500 -238.976 -379.101 285.315 0.593969 26.1393 -318.704 75.5622 -248.204 200.862 PRESSAVG: 68500 -55.7465 11.0278 39.3013 11.0278 -92.738 -64.6493 39.3013 -64.6493 6.07078 GPRESSAVG: 68500 -56.5229 10.8433 38.5932 11.5068 -93.2332 -63.3378 40.3801 -67.6798 6.08159 TIMING: 68500 CPU: 652.827, 0.00940736/step Wall: 652.827, 0.00940736/step, 0.0823144 hours remaining, 3812.117188 MB of memory in use. ENERGY: 68500 1915.8391 10476.7141 6878.5908 80.2321 -80366.7940 499.0727 0.0000 0.0000 24179.6917 -36336.6536 309.0974 -60516.3453 -36265.2078 311.4126 -4.1416 -3.9914 349212.9873 -47.4713 -47.8915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 677.636 LDB: ============== END OF LOAD BALANCING =============== 677.637 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 677.64 LDB: ============= START OF LOAD BALANCING ============== 678.023 LDB: Largest compute 608 load 0.107832 is 32.9% of average load 0.327746 LDB: Average compute 0.011343 is 3.5% of average load 0.327746 LDB: TIME 678.027 LOAD: AVG 0.327746 MAX 0.366485 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 678.03 LOAD: AVG 0.327746 MAX 0.366485 PROXIES: TOTAL 1125 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 678.035 LOAD: AVG 0.327746 MAX 0.34534 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 678.038 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 678.042 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69000 TO 310 KELVIN. PRESSURE: 69000 -128.605 104.627 294.163 104.627 -304.915 209.18 294.163 209.18 -426.884 GPRESSURE: 69000 -20.5448 13.6484 189.924 122.29 -416.806 104.422 338.457 137.939 -340.519 PRESSAVG: 69000 -17.7712 23.1442 22.1883 23.1442 -3.84355 -23.9034 22.1883 -23.9034 22.1041 GPRESSAVG: 69000 -18.8251 24.3836 21.8774 18.7159 -3.69063 -22.63 22.0486 -23.1065 21.8822 TIMING: 69000 CPU: 657.584, 0.00951386/step Wall: 657.584, 0.00951386/step, 0.0819249 hours remaining, 3812.117188 MB of memory in use. ENERGY: 69000 1899.3558 10355.5227 6949.5130 99.6326 -80843.3365 540.4319 0.0000 0.0000 24193.4275 -36805.4530 309.2730 -60998.8805 -36624.1585 309.0649 -286.8012 -259.2897 348026.0036 0.1631 -0.2112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 153.403 -275.707 3.95951 -275.707 -177.328 -121.948 3.95951 -121.948 107.837 GPRESSURE: 69500 173.905 -240.919 70.1914 -199.595 -216.319 -36.8154 88.6709 -196.544 227.502 PRESSAVG: 69500 -65.2729 53.6731 27.0034 53.6731 -124.696 23.1931 27.0034 23.1931 -12.7121 GPRESSAVG: 69500 -65.6971 55.1942 28.2459 52.2524 -124.376 24.1691 24.9102 22.1725 -11.414 TIMING: 69500 CPU: 662.263, 0.00935858/step Wall: 662.263, 0.00935858/step, 0.079288 hours remaining, 3812.117188 MB of memory in use. ENERGY: 69500 1893.4303 10319.7115 6926.3279 85.1472 -80812.2665 493.8061 0.0000 0.0000 24162.6224 -36931.2209 308.8792 -61093.8433 -36739.7870 308.0721 27.9708 61.6958 348085.5364 -67.5602 -67.1622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 185.685 -137.67 130.55 -137.67 280.088 -306.189 130.55 -306.189 479.702 GPRESSURE: 70000 287.974 -153.753 164.979 -198.506 212.596 -171.271 232.789 -30.0919 581.396 PRESSAVG: 70000 -52.101 -16.0579 -6.78312 -16.0579 -84.3653 -53.3562 -6.78312 -53.3562 -6.9128 GPRESSAVG: 70000 -51.6477 -16.9678 -6.83629 -15.1637 -84.3897 -53.6084 -5.5564 -53.4992 -6.42045 TIMING: 70000 CPU: 666.966, 0.00940614/step Wall: 666.966, 0.00940614/step, 0.0783845 hours remaining, 3812.117188 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 1873.9118 10425.2901 6923.1999 93.5035 -80998.7466 826.4802 0.0000 0.0000 24283.5211 -36572.8400 310.4247 -60856.3610 -36391.9504 308.1552 315.1582 360.6554 348797.1108 -47.7930 -47.4860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 -60.5415 -277.181 402.188 -277.181 -400.687 -66.6958 402.188 -66.6958 -328.569 GPRESSURE: 70500 -154.132 -390.593 383.65 -460.615 -253.071 -30.3129 415.644 -131.839 -370.567 PRESSAVG: 70500 39.8947 -34.735 6.29998 -34.735 39.3667 -61.7248 6.29998 -61.7248 -8.14202 GPRESSAVG: 70500 37.9591 -35.9565 7.09836 -33.0785 39.1342 -60.7415 4.57124 -63.1564 -6.15716 TIMING: 70500 CPU: 671.634, 0.00933609/step Wall: 671.634, 0.00933609/step, 0.0765041 hours remaining, 3812.117188 MB of memory in use. ENERGY: 70500 1924.6723 10370.9745 6835.9357 92.2401 -80689.3946 747.5652 0.0000 0.0000 24004.7694 -36713.2374 306.8613 -60718.0069 -36671.8084 309.6435 -263.2657 -259.2566 349103.4671 23.7065 23.6454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 692.695 LDB: ============== END OF LOAD BALANCING =============== 692.696 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 692.698 LDB: ============= START OF LOAD BALANCING ============== 693.073 LDB: Largest compute 608 load 0.105813 is 32.4% of average load 0.326973 LDB: Average compute 0.011322 is 3.5% of average load 0.326973 LDB: TIME 693.078 LOAD: AVG 0.326973 MAX 0.360017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 693.08 LOAD: AVG 0.326973 MAX 0.360017 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 693.085 LOAD: AVG 0.326973 MAX 0.344771 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 693.088 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 693.092 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71000 TO 310 KELVIN. PRESSURE: 71000 49.2572 124.099 -110.003 124.099 -534.176 27.6071 -110.003 27.6071 -685.175 GPRESSURE: 71000 -83.7141 187.39 -145.657 87.3045 -326.027 211.518 214.574 101.879 -630.933 PRESSAVG: 71000 -13.2795 2.5144 8.66588 2.5144 -132.674 49.8072 8.66588 49.8072 -9.57698 GPRESSAVG: 71000 -11.9294 3.24255 8.12874 3.86878 -134.46 50.4653 8.69935 50.2181 -9.16945 TIMING: 71000 CPU: 676.349, 0.00942942/step Wall: 676.349, 0.00942942/step, 0.0759592 hours remaining, 3812.117188 MB of memory in use. ENERGY: 71000 1969.6484 10374.3872 6912.1801 86.9429 -80414.7184 440.3071 0.0000 0.0000 24182.8735 -36448.3792 309.1381 -60631.2527 -36301.4428 309.6380 -390.0314 -346.8915 348712.5135 -51.8434 -51.8529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -638.727 -83.4203 -122.261 -83.4203 -524.223 -91.2602 -122.261 -91.2602 179.527 GPRESSURE: 71500 -725.932 80.4369 5.37903 -176.841 -408.605 -89.3928 43.4918 160.98 282.104 PRESSAVG: 71500 -107.527 -46.447 62.8366 -46.447 -92.9247 -15.974 62.8366 -15.974 -6.17235 GPRESSAVG: 71500 -107.573 -45.8969 64.5141 -46.7519 -93.3612 -15.8722 61.6126 -17.2982 -6.0174 TIMING: 71500 CPU: 681.059, 0.00941952/step Wall: 681.059, 0.00941952/step, 0.0745712 hours remaining, 3812.117188 MB of memory in use. ENERGY: 71500 1919.6799 10501.3934 6932.6310 84.5498 -80858.7912 628.1553 0.0000 0.0000 24294.6136 -36497.7681 310.5665 -60792.3817 -36334.0604 309.7226 -327.8075 -284.1441 348261.8842 -68.8748 -68.9839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 -84.0217 -184.62 82.093 -184.62 -298.365 126.142 82.093 126.142 37.4793 GPRESSURE: 72000 -84.112 -163.328 43.68 -315.095 -216.266 0.785703 -21.1906 149.297 89.8668 PRESSAVG: 72000 -81.2048 -28.0129 -25.9994 -28.0129 -70.655 0.716411 -25.9994 0.716411 5.08882 GPRESSAVG: 72000 -80.0296 -28.2964 -27.5423 -26.795 -70.6356 -0.692723 -25.2071 2.16161 6.94152 TIMING: 72000 CPU: 685.738, 0.00935923/step Wall: 685.738, 0.00935923/step, 0.072794 hours remaining, 3812.117188 MB of memory in use. ENERGY: 72000 1927.4394 10475.1740 6892.9761 94.8918 -80552.9604 331.0253 0.0000 0.0000 24229.2647 -36602.1890 309.7311 -60831.4537 -36521.4679 310.6658 -114.9692 -70.1704 347990.0521 -48.9236 -47.9079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 707.723 LDB: ============== END OF LOAD BALANCING =============== 707.724 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 707.726 LDB: ============= START OF LOAD BALANCING ============== 708.103 LDB: Largest compute 608 load 0.111794 is 34.1% of average load 0.327943 LDB: Average compute 0.011358 is 3.5% of average load 0.327943 LDB: TIME 708.107 LOAD: AVG 0.327943 MAX 0.358555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 708.11 LOAD: AVG 0.327943 MAX 0.358555 PROXIES: TOTAL 1124 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 708.116 LOAD: AVG 0.327943 MAX 0.345602 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 708.119 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 708.123 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 380.906 -69.6468 144.86 -69.6468 301.51 -150.575 144.86 -150.575 533.815 GPRESSURE: 72500 396.506 -185.156 4.84932 168.723 309.472 -97.3944 92.0463 73.2122 632.931 PRESSAVG: 72500 6.51604 26.9205 -7.70704 26.9205 -100.798 -16.4498 -7.70704 -16.4498 -5.10596 GPRESSAVG: 72500 5.92926 23.9293 -8.82799 29.8319 -101.292 -14.973 -7.66935 -15.4531 -3.31189 TIMING: 72500 CPU: 690.444, 0.00941115/step Wall: 690.444, 0.00941115/step, 0.0718908 hours remaining, 3812.117188 MB of memory in use. ENERGY: 72500 1881.0995 10331.3524 6919.5215 87.3279 -80755.7658 728.7242 0.0000 0.0000 24307.0380 -36500.7025 310.7253 -60807.7404 -36278.4771 309.5519 405.4107 446.3031 347957.8849 -33.1294 -32.8916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 15.4689 -74.5077 -99.587 -74.5077 341.238 52.4619 -99.587 52.4619 -403.259 GPRESSURE: 73000 62.9494 -66.2859 89.6029 -114.993 327.952 -71.5458 -124.802 -4.49997 -337.692 PRESSAVG: 73000 -36.8625 5.24783 -40.8178 5.24783 -67.2347 -57.1475 -40.8178 -57.1475 -0.43291 GPRESSAVG: 73000 -35.8314 6.62811 -40.9951 4.48668 -69.549 -57.4271 -40.9756 -58.1822 -0.949031 TIMING: 73000 CPU: 695.175, 0.00946338/step Wall: 695.175, 0.00946338/step, 0.0709753 hours remaining, 3812.117188 MB of memory in use. ENERGY: 73000 1925.6745 10430.9030 6947.0043 87.1225 -80649.0205 579.0877 0.0000 0.0000 24280.8818 -36398.3468 310.3910 -60679.2286 -36282.9313 310.9044 -15.5174 17.7362 347922.0324 -34.8434 -35.4431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 -449.446 9.61374 -150.522 9.61374 26.0534 395.726 -150.522 395.726 221.938 GPRESSURE: 73500 -383.125 -12.5561 -361.54 -73.9249 103.046 387.915 -281.956 253.393 207.061 PRESSAVG: 73500 80.5667 -70.8109 11.5976 -70.8109 -77.7379 -57.8723 11.5976 -57.8723 -0.745117 GPRESSAVG: 73500 80.4852 -71.4897 10.1205 -71.2065 -77.3584 -56.3609 13.0346 -59.8778 -0.0123312 TIMING: 73500 CPU: 699.887, 0.00942305/step Wall: 699.887, 0.00942305/step, 0.0693641 hours remaining, 3812.117188 MB of memory in use. ENERGY: 73500 1868.6505 10453.4026 6940.7290 87.1346 -80736.7219 535.1090 0.0000 0.0000 24275.6695 -36576.0267 310.3243 -60851.6962 -36425.2277 310.5446 -67.1514 -24.3392 346794.7622 0.6946 1.0382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 722.815 LDB: ============== END OF LOAD BALANCING =============== 722.816 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 722.819 LDB: ============= START OF LOAD BALANCING ============== 723.199 LDB: Largest compute 608 load 0.116997 is 35.7% of average load 0.328111 LDB: Average compute 0.011364 is 3.5% of average load 0.328111 LDB: TIME 723.203 LOAD: AVG 0.328111 MAX 0.365053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 723.206 LOAD: AVG 0.328111 MAX 0.365053 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 723.213 LOAD: AVG 0.328111 MAX 0.345741 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 723.216 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 723.219 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74000 TO 310 KELVIN. PRESSURE: 74000 -134.161 -130.635 -60.2871 -130.635 136.807 340.668 -60.2871 340.668 -112.057 GPRESSURE: 74000 -4.6974 -223.208 -30.8036 -54.4274 243.267 325.86 -213.518 307.188 -208.65 PRESSAVG: 74000 -5.30042 -31.5799 18.3997 -31.5799 -46.0426 4.13622 18.3997 4.13622 -7.01681 GPRESSAVG: 74000 -4.84025 -30.0444 18.3481 -30.534 -45.169 3.46447 18.2926 5.98488 -7.90287 TIMING: 74000 CPU: 704.615, 0.00945551/step Wall: 704.615, 0.00945551/step, 0.0682898 hours remaining, 3812.117188 MB of memory in use. ENERGY: 74000 1879.8914 10451.4654 6914.2388 83.8292 -80522.6639 496.6470 0.0000 0.0000 24240.3685 -36456.2236 309.8731 -60696.5921 -36250.1583 309.6694 -36.4705 9.9732 348385.8916 -19.4533 -19.3041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 -269.102 120.136 60.6091 120.136 -642.721 -123.002 60.6091 -123.002 -33.0014 GPRESSURE: 74500 -241.687 247.974 72.1395 -122.826 -535.66 -242.566 30.3376 6.90414 -126.833 PRESSAVG: 74500 -23.2749 -15.8238 29.1854 -15.8238 59.6305 27.093 29.1854 27.093 -1.59724 GPRESSAVG: 74500 -23.7038 -13.4104 28.5917 -16.1704 60.6538 29.1597 30.418 28.1963 -0.880102 TIMING: 74500 CPU: 709.308, 0.0093859/step Wall: 709.308, 0.0093859/step, 0.0664834 hours remaining, 3812.117188 MB of memory in use. ENERGY: 74500 1931.7910 10526.7576 6891.6313 83.6100 -80739.9162 617.5576 0.0000 0.0000 24251.4838 -36437.0848 310.0152 -60688.5687 -36388.5137 310.8264 -314.9414 -301.3931 347339.3315 11.5861 12.0233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 386.246 83.1849 -159.087 83.1849 -123.139 416.597 -159.087 416.597 767.704 GPRESSURE: 75000 461.28 86.7802 -225.827 220.029 40.0517 361.626 -78.5609 272.935 581.597 PRESSAVG: 75000 -4.17401 -72.5698 -7.4961 -72.5698 22.9436 24.2697 -7.4961 24.2697 17.4596 GPRESSAVG: 75000 -4.03547 -73.5661 -7.56431 -73.419 22.9888 24.5337 -6.86894 24.1369 17.9606 TIMING: 75000 CPU: 714.036, 0.00945577/step Wall: 714.036, 0.00945577/step, 0.065665 hours remaining, 3812.117188 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 1897.8593 10411.8895 6867.6984 82.7308 -80712.1687 570.3044 0.0000 0.0000 24152.7412 -36728.9451 308.7529 -60881.6863 -36638.9542 310.0076 343.6037 360.9761 347148.8438 12.0764 12.3046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 737.904 LDB: ============== END OF LOAD BALANCING =============== 737.905 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 737.908 LDB: ============= START OF LOAD BALANCING ============== 738.28 LDB: Largest compute 608 load 0.112277 is 34.3% of average load 0.326939 LDB: Average compute 0.011344 is 3.5% of average load 0.326939 LDB: TIME 738.284 LOAD: AVG 0.326939 MAX 0.358191 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 738.287 LOAD: AVG 0.326939 MAX 0.358191 PROXIES: TOTAL 1122 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 738.293 LOAD: AVG 0.326939 MAX 0.344604 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 738.296 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 738.299 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 104.214 -54.8977 145.187 -54.8977 235.877 96.1265 145.187 96.1265 108.618 GPRESSURE: 75500 49.1031 -55.95 139.394 -113.313 241.145 113.526 60.5818 21.2022 290.699 PRESSAVG: 75500 86.5268 -0.41305 16.5953 -0.41305 -27.4212 -25.3891 16.5953 -25.3891 0.0720873 GPRESSAVG: 75500 85.7069 1.78734 16.1167 -1.56979 -28.6865 -24.0034 15.086 -26.2752 0.230418 TIMING: 75500 CPU: 718.989, 0.00990619/step Wall: 718.989, 0.00990619/step, 0.0674171 hours remaining, 3812.117188 MB of memory in use. ENERGY: 75500 1902.5986 10460.5033 6919.7641 88.3918 -81173.5441 925.3126 0.0000 0.0000 24159.9801 -36716.9937 308.8454 -60876.9737 -36633.5834 309.1733 149.5697 193.6490 347870.9564 19.7259 19.0836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 74.6913 -4.52134 307.413 -4.52134 -137.166 42.7084 307.413 42.7084 -121.154 GPRESSURE: 76000 134.916 -63.0458 233.032 1.23716 -150.29 -20.4102 228.391 78.4549 -61.0941 PRESSAVG: 76000 -54.7773 -38.0629 9.59766 -38.0629 -75.531 71.2735 9.59766 71.2735 5.48088 GPRESSAVG: 76000 -53.1928 -38.6883 9.31969 -38.0547 -75.1747 70.6337 9.22548 73.2094 5.6903 TIMING: 76000 CPU: 723.676, 0.00937551/step Wall: 723.676, 0.00937551/step, 0.0625034 hours remaining, 3812.117188 MB of memory in use. ENERGY: 76000 1915.7240 10379.7687 6928.0334 92.5447 -80531.5745 480.3893 0.0000 0.0000 24255.7680 -36479.3466 310.0699 -60735.1145 -36214.7141 308.8002 -61.2095 -25.4893 349678.8203 -41.6091 -40.8924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 -78.7517 -152.406 -66.1611 -152.406 -326.752 191.233 -66.1611 191.233 467.197 GPRESSURE: 76500 32.138 -175.688 -79.5955 -84.3043 -510.733 108.116 -66.5611 159.947 557.351 PRESSAVG: 76500 -32.3649 -10.6258 20.4766 -10.6258 -46.4335 36.0371 20.4766 36.0371 2.19386 GPRESSAVG: 76500 -31.3404 -9.21177 22.5413 -12.8668 -48.255 37.4321 20.292 36.8064 3.10327 TIMING: 76500 CPU: 728.385, 0.00941818/step Wall: 728.385, 0.00941818/step, 0.0614798 hours remaining, 3812.117188 MB of memory in use. ENERGY: 76500 1876.9560 10436.3842 6952.5787 89.5047 -80822.6171 632.6263 0.0000 0.0000 24235.9635 -36598.6038 309.8168 -60834.5673 -36468.9586 310.0872 20.5643 26.2521 347805.9407 -25.5348 -25.4974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 753.172 LDB: ============== END OF LOAD BALANCING =============== 753.174 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 753.176 LDB: ============= START OF LOAD BALANCING ============== 753.555 LDB: Largest compute 608 load 0.114735 is 35.0% of average load 0.327520 LDB: Average compute 0.011356 is 3.5% of average load 0.327520 LDB: TIME 753.559 LOAD: AVG 0.32752 MAX 0.362045 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 753.562 LOAD: AVG 0.32752 MAX 0.362045 PROXIES: TOTAL 1123 MAXPE 18 MAXPATCH 20 RefineTorusLB MEM: 3812.12 MB LDB: TIME 753.566 LOAD: AVG 0.32752 MAX 0.345191 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 753.569 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 753.573 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77000 TO 310 KELVIN. PRESSURE: 77000 -19.8139 100.298 454.843 100.298 -259.009 169.432 454.843 169.432 185.189 GPRESSURE: 77000 -49.1433 -196.39 173.281 8.60812 -70.8139 156.088 272.91 261.768 147.744 PRESSAVG: 77000 37.5742 -7.39 -37.0024 -7.39 8.3631 44.4652 -37.0024 44.4652 5.5103 GPRESSAVG: 77000 38.3929 -9.38552 -35.9336 -6.55605 7.36822 45.2653 -37.7806 47.4547 6.94993 TIMING: 77000 CPU: 733.115, 0.00946001/step Wall: 733.115, 0.00946001/step, 0.0604389 hours remaining, 3812.117188 MB of memory in use. ENERGY: 77000 1918.3824 10407.6354 6908.9729 94.9042 -80543.4441 538.4417 0.0000 0.0000 24268.5707 -36406.5367 310.2336 -60675.1073 -36171.5246 309.2789 -31.2114 9.2624 347682.5256 17.1492 17.5703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -152.277 -113.694 87.7368 -113.694 287.901 -54.9947 87.7368 -54.9947 196.815 GPRESSURE: 77500 -1.17239 -24.9726 30.5399 50.8889 289.973 -212.972 176.645 -86.5124 91.9501 PRESSAVG: 77500 -49.0418 -12.9661 -12.4533 -12.9661 -10.8954 54.6371 -12.4533 54.6371 0.886894 GPRESSAVG: 77500 -49.9998 -11.996 -12.7285 -11.2299 -11.1452 53.0588 -12.4913 56.8264 2.13052 TIMING: 77500 CPU: 737.75, 0.00926923/step Wall: 737.75, 0.00926923/step, 0.0579327 hours remaining, 3812.117188 MB of memory in use. ENERGY: 77500 1900.9071 10405.4362 6869.7758 98.4349 -80609.5910 545.5967 0.0000 0.0000 24402.5002 -36386.9400 311.9457 -60789.4402 -36214.7034 310.4649 110.8132 126.9169 348784.0820 -19.6835 -19.6715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 49.3195 61.9839 131.575 61.9839 -679.348 283.249 131.575 283.249 -526.595 GPRESSURE: 78000 -91.8618 6.58063 61.9792 97.7633 -573.532 63.599 248.428 180.294 -375.284 PRESSAVG: 78000 25.1937 -2.26074 44.5905 -2.26074 0.447034 37.1023 44.5905 37.1023 -11.5243 GPRESSAVG: 78000 25.5174 -3.19824 42.847 -2.83676 -0.90691 36.2169 46.0287 35.8744 -9.86494 TIMING: 78000 CPU: 742.487, 0.00947341/step Wall: 742.487, 0.0094734/step, 0.057893 hours remaining, 3812.117188 MB of memory in use. ENERGY: 78000 1881.9823 10630.8833 6915.6501 97.5410 -80425.5112 548.5368 0.0000 0.0000 24312.3338 -36038.5837 310.7930 -60350.9176 -35901.8525 311.7183 -385.5413 -346.8927 348981.4978 4.7055 4.9152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -343.622 122.178 95.4917 122.178 -268.077 82.5005 95.4917 82.5005 -333.837 GPRESSURE: 78500 -219.988 90.6178 115.152 117.833 -226.844 -84.9367 27.6905 -13.6144 -423.826 PRESSAVG: 78500 2.63526 40.665 81.9399 40.665 -74.2414 -20.1283 81.9399 -20.1283 -11.5665 GPRESSAVG: 78500 3.15717 40.4553 81.4079 39.4598 -74.5915 -19.1684 82.4425 -20.37 -9.78886 TIMING: 78500 CPU: 747.292, 0.00961036/step Wall: 747.292, 0.00961036/step, 0.0573952 hours remaining, 3812.117188 MB of memory in use. ENERGY: 78500 1968.7661 10659.8303 6904.3534 93.2354 -80386.3817 375.4316 0.0000 0.0000 24399.7186 -35985.0462 311.9101 -60384.7649 -35820.9763 312.1417 -315.1787 -290.2193 348897.1529 -27.7242 -27.0744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 768.339 LDB: ============== END OF LOAD BALANCING =============== 768.34 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 768.343 LDB: ============= START OF LOAD BALANCING ============== 768.717 LDB: Largest compute 608 load 0.106940 is 32.6% of average load 0.327778 LDB: Average compute 0.011336 is 3.5% of average load 0.327778 LDB: TIME 768.721 LOAD: AVG 0.327778 MAX 0.359006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 768.724 LOAD: AVG 0.327778 MAX 0.359006 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3812.12 MB LDB: TIME 768.729 LOAD: AVG 0.327778 MAX 0.345575 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 768.732 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 768.736 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79000 TO 310 KELVIN. PRESSURE: 79000 508.768 87.73 -329.454 87.73 96.4366 -121.383 -329.454 -121.383 126.424 GPRESSURE: 79000 348.156 195.311 -82.5406 3.96384 351.395 -100.952 -300.868 -170.332 71.7047 PRESSAVG: 79000 -40.1451 51.9354 36.2635 51.9354 24.6434 -38.9934 36.2635 -38.9934 4.67999 GPRESSAVG: 79000 -40.1626 52.559 38.5132 52.2901 26.624 -37.4187 34.5658 -38.141 3.64042 TIMING: 79000 CPU: 751.989, 0.00939381/step Wall: 751.989, 0.00939381/step, 0.0547972 hours remaining, 3812.117188 MB of memory in use. ENERGY: 79000 1898.5936 10548.4955 6918.6371 95.8894 -80578.5523 445.2028 0.0000 0.0000 24197.6454 -36474.0885 309.3269 -60671.7339 -36362.6387 311.7073 243.8760 257.0851 348557.6569 -3.6072 -3.2994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 42.5278 92.8578 92.3398 92.8578 -83.9701 173.124 92.3398 173.124 890.605 GPRESSURE: 79500 179.716 -93.1761 100.537 240.72 -130.457 132.71 152.143 64.3483 844.306 PRESSAVG: 79500 12.153 37.3804 48.025 37.3804 51.4761 19.3944 48.025 19.3944 4.97667 GPRESSAVG: 79500 10.9985 39.7298 45.2776 39.1135 50.908 18.9816 49.3568 18.8801 6.22752 TIMING: 79500 CPU: 756.655, 0.00933304/step Wall: 756.655, 0.00933304/step, 0.0531465 hours remaining, 3812.117188 MB of memory in use. ENERGY: 79500 1930.7690 10287.1413 6912.1689 97.5302 -81224.0889 887.1258 0.0000 0.0000 24242.2915 -36867.0621 309.8977 -61109.3536 -36762.2716 309.3356 283.0543 297.8548 347813.7023 22.8686 22.7113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 167.822 -250.598 187.853 -250.598 149.68 32.324 187.853 32.324 -95.6622 GPRESSURE: 80000 97.2339 -104.225 302.055 -79.7621 195.976 100.873 -59.6065 38.1481 -88.669 PRESSAVG: 80000 -18.6349 36.0313 59.3193 36.0313 -141.346 27.1468 59.3193 27.1468 11.8871 GPRESSAVG: 80000 -19.4765 36.8369 60.4062 35.0154 -142.495 28.2717 60.1526 29.1371 11.3696 TIMING: 80000 CPU: 761.317, 0.00932285/step Wall: 761.317, 0.00932285/step, 0.0517936 hours remaining, 3812.117188 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 1941.4781 10475.3830 6890.7307 89.6052 -80960.9801 851.4181 0.0000 0.0000 24178.2554 -36534.1095 309.0791 -60712.3649 -36415.8930 309.5036 73.9467 68.1804 348896.3230 -49.3646 -50.2006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 783.295 LDB: ============== END OF LOAD BALANCING =============== 783.296 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 783.299 LDB: ============= START OF LOAD BALANCING ============== 783.67 LDB: Largest compute 608 load 0.111240 is 34.0% of average load 0.327145 LDB: Average compute 0.011320 is 3.5% of average load 0.327145 LDB: TIME 783.675 LOAD: AVG 0.327145 MAX 0.355649 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 783.677 LOAD: AVG 0.327145 MAX 0.355649 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3812.12 MB LDB: TIME 783.681 LOAD: AVG 0.327145 MAX 0.344954 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 783.684 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 783.688 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -514.819 174.085 -316.784 174.085 -503.732 259.32 -316.784 259.32 -276.634 GPRESSURE: 80500 -279.348 116.526 -290.258 8.62264 -529.407 289.767 -232.692 290.514 -396.682 PRESSAVG: 80500 23.187 -1.57579 -27.3338 -1.57579 -40.9527 23.1782 -27.3338 23.1782 13.3801 GPRESSAVG: 80500 23.2524 -1.20459 -25.506 -0.858033 -40.5312 21.8032 -28.2189 22.2502 11.6893 TIMING: 80500 CPU: 766.004, 0.0093745/step Wall: 766.004, 0.00937451/step, 0.0507786 hours remaining, 3812.117188 MB of memory in use. ENERGY: 80500 1901.6771 10441.5085 6874.0015 91.8735 -80709.2600 628.6196 0.0000 0.0000 24408.4838 -36363.0959 312.0221 -60771.5797 -36089.2525 309.9955 -431.7284 -401.8124 349297.6495 -1.4618 -1.8631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 -657.181 315.752 159.648 315.752 -411.918 148.82 159.648 148.82 66.433 GPRESSURE: 81000 -551.259 205.244 211.711 242.135 -330.395 217.077 105.458 187.266 -38.2641 PRESSAVG: 81000 23.0919 32.2115 49.0902 32.2115 -69.2108 58.9518 49.0902 58.9518 1.00442 GPRESSAVG: 81000 22.9391 31.3085 48.2234 32.8688 -67.0488 59.1855 48.116 59.7504 1.26261 TIMING: 81000 CPU: 770.692, 0.00937511/step Wall: 770.692, 0.00937511/step, 0.0494797 hours remaining, 3812.117188 MB of memory in use. ENERGY: 81000 1957.3405 10465.5616 6956.4610 103.3617 -80987.5662 668.1254 0.0000 0.0000 24265.5758 -36571.1403 310.1953 -60836.7161 -36315.4537 309.5502 -334.2219 -306.6395 349145.5309 -15.0382 -14.2824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 -213.555 -221.839 278.212 -221.839 -254.532 -195.142 278.212 -195.142 -213.612 GPRESSURE: 81500 -129.033 -368.649 71.6712 -270.043 -318.407 -113.125 297.833 -413.3 -168.404 PRESSAVG: 81500 -29.8016 14.2504 -20.295 14.2504 -101.074 38.8355 -20.295 38.8355 -0.362444 GPRESSAVG: 81500 -30.1176 13.8471 -19.6086 16.253 -101.584 37.2788 -22.617 40.3822 1.90579 TIMING: 81500 CPU: 775.351, 0.0093197/step Wall: 775.351, 0.0093197/step, 0.0478929 hours remaining, 3812.117188 MB of memory in use. ENERGY: 81500 1905.4042 10477.1374 6913.7546 93.4094 -80721.7266 596.4898 0.0000 0.0000 24239.5499 -36495.9813 309.8626 -60735.5313 -36392.5327 310.3595 -227.2330 -205.2814 349512.7763 -43.7462 -43.2652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 798.256 LDB: ============== END OF LOAD BALANCING =============== 798.257 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 798.26 LDB: ============= START OF LOAD BALANCING ============== 798.637 LDB: Largest compute 608 load 0.109746 is 33.4% of average load 0.328501 LDB: Average compute 0.011323 is 3.4% of average load 0.328501 LDB: TIME 798.641 LOAD: AVG 0.328501 MAX 0.358692 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 798.644 LOAD: AVG 0.328501 MAX 0.358692 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3812.12 MB LDB: TIME 798.648 LOAD: AVG 0.328501 MAX 0.34621 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 798.651 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 798.655 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 197.696 5.12029 150.347 5.12029 3.57624 105.122 150.347 105.122 711.829 GPRESSURE: 82000 284.54 -138.076 111.358 -85.1266 41.3741 151.361 226.111 102.156 632.696 PRESSAVG: 82000 -61.9324 -11.3147 -14.7194 -11.3147 23.2377 -15.6358 -14.7194 -15.6358 3.55953 GPRESSAVG: 82000 -62.2261 -10.1919 -14.9008 -12.2483 21.3107 -15.1493 -13.4028 -17.0109 4.03989 TIMING: 82000 CPU: 780.057, 0.0094103/step Wall: 780.057, 0.0094103/step, 0.0470515 hours remaining, 3812.117188 MB of memory in use. ENERGY: 82000 1896.6798 10485.1292 6940.0595 93.3499 -80947.1073 679.8566 0.0000 0.0000 24111.6204 -36740.4119 308.2272 -60852.0323 -36589.0966 310.3416 304.3671 319.5368 349639.4839 -11.7117 -12.2918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 725.423 57.9982 60.4646 57.9982 -890.742 -96.2424 60.4646 -96.2424 220.318 GPRESSURE: 82500 702.781 -103.808 54.5059 90.1135 -680.002 -264.464 146.998 99.3457 269.695 PRESSAVG: 82500 -39.0916 -0.135563 -30.358 -0.135563 -53.2247 8.68987 -30.358 8.68987 -6.51241 GPRESSAVG: 82500 -38.104 0.1871 -31.9918 0.386546 -53.5171 8.46211 -27.3455 9.05086 -6.02208 TIMING: 82500 CPU: 784.764, 0.00941383/step Wall: 784.764, 0.00941383/step, 0.0457617 hours remaining, 3812.117188 MB of memory in use. ENERGY: 82500 1894.8974 10484.4177 6881.1347 87.3943 -80716.3281 749.8419 0.0000 0.0000 24489.4309 -36129.2112 313.0569 -60618.6421 -35838.4471 309.6879 18.3331 97.4913 350741.7545 -32.9429 -32.5477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 -6.37108 -131.499 169.655 -131.499 18.7795 54.2249 169.655 54.2249 -197.116 GPRESSURE: 83000 110.616 -3.52563 157.06 -199.198 -179.892 134.623 399.029 -77.9406 -24.5205 PRESSAVG: 83000 -7.43394 -65.7996 -5.98302 -65.7996 -65.644 31.9808 -5.98302 31.9808 -14.4877 GPRESSAVG: 83000 -8.72777 -67.2639 -7.73459 -65.8991 -66.5342 31.7695 -5.07241 33.1773 -12.6071 TIMING: 83000 CPU: 789.468, 0.009408/step Wall: 789.468, 0.009408/step, 0.0444267 hours remaining, 3812.117188 MB of memory in use. ENERGY: 83000 1937.7092 10453.3536 6929.5114 92.2522 -80963.1203 911.5211 0.0000 0.0000 24378.1462 -36260.6264 311.6343 -60638.7726 -36076.6064 311.5228 -61.5692 -31.2653 348406.5434 -29.1885 -29.2897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 813.358 LDB: ============== END OF LOAD BALANCING =============== 813.359 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 813.362 LDB: ============= START OF LOAD BALANCING ============== 813.736 LDB: Largest compute 608 load 0.113252 is 34.5% of average load 0.327903 LDB: Average compute 0.011354 is 3.5% of average load 0.327903 LDB: TIME 813.74 LOAD: AVG 0.327903 MAX 0.358064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 813.743 LOAD: AVG 0.327903 MAX 0.358064 PROXIES: TOTAL 1129 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 813.748 LOAD: AVG 0.327903 MAX 0.345766 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 813.751 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 813.755 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 126.717 142.954 -34.4549 142.954 -288.762 125.469 -34.4549 125.469 -126.275 GPRESSURE: 83500 128.069 194.232 -6.74889 97.3805 -162.255 224.783 -158.315 10.7835 -149.99 PRESSAVG: 83500 -37.8248 -27.8287 -8.01678 -27.8287 -47.1328 -38.0396 -8.01678 -38.0396 9.21594 GPRESSAVG: 83500 -39.9603 -28.057 -7.47567 -27.6533 -44.7614 -37.3912 -11.0692 -38.6598 8.52866 TIMING: 83500 CPU: 794.234, 0.00953231/step Wall: 794.234, 0.00953231/step, 0.0436898 hours remaining, 3812.117188 MB of memory in use. ENERGY: 83500 1874.3777 10524.7539 6891.3997 80.1857 -80740.9201 647.5688 0.0000 0.0000 24513.1486 -36209.4858 313.3601 -60722.6344 -35996.0877 310.8799 -96.1066 -61.3920 347737.4608 -25.2472 -25.3977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84000 TO 310 KELVIN. PRESSURE: 84000 400.252 303.385 21.6517 303.385 68.4652 -6.29907 21.6517 -6.29906 -521.142 GPRESSURE: 84000 361.518 139.922 -66.822 275.318 54.755 2.37925 27.016 -56.4032 -525.837 PRESSAVG: 84000 52.2311 17.3145 7.88932 17.3145 -85.4054 -24.0885 7.88932 -24.0885 -4.84995 GPRESSAVG: 84000 51.2981 17.8338 6.54773 16.7535 -85.8936 -24.9768 9.22669 -21.7508 -5.9888 TIMING: 84000 CPU: 798.988, 0.00950862/step Wall: 798.988, 0.00950862/step, 0.0422605 hours remaining, 3812.117188 MB of memory in use. ENERGY: 84000 1934.6080 10530.4082 6960.4259 89.9537 -80824.1303 645.4769 0.0000 0.0000 24354.7892 -36308.4685 311.3357 -60663.2576 -36258.6601 312.8918 -17.4750 -36.5212 348066.8543 -12.6747 -13.5281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 2.21185 -225.422 14.1746 -225.422 -155.886 31.2555 14.1746 31.2555 140.678 GPRESSURE: 84500 124.872 -215.122 113.353 -19.4755 -154.987 -32.779 149.464 25.9864 151.401 PRESSAVG: 84500 20.0016 20.3065 -14.3326 20.3065 -60.2134 -58.2659 -14.3326 -58.2659 4.31543 GPRESSAVG: 84500 18.8558 21.7098 -12.9974 21.935 -60.7817 -58.0135 -13.9096 -57.9581 6.22273 TIMING: 84500 CPU: 803.751, 0.00952581/step Wall: 803.751, 0.00952581/step, 0.0410139 hours remaining, 3812.117188 MB of memory in use. ENERGY: 84500 1915.6983 10553.4109 6892.3829 83.2476 -80712.8030 560.0045 0.0000 0.0000 24363.9433 -36344.1155 311.4528 -60708.0588 -36107.1659 310.6373 -4.3322 40.4286 348623.7110 -11.9654 -11.9011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 828.581 LDB: ============== END OF LOAD BALANCING =============== 828.582 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 828.585 LDB: ============= START OF LOAD BALANCING ============== 828.966 LDB: Largest compute 608 load 0.113140 is 34.5% of average load 0.328142 LDB: Average compute 0.011358 is 3.5% of average load 0.328142 LDB: TIME 828.971 LOAD: AVG 0.328142 MAX 0.362767 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 828.973 LOAD: AVG 0.328142 MAX 0.362767 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 828.979 LOAD: AVG 0.328142 MAX 0.345914 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 828.982 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 828.985 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85000 TO 310 KELVIN. PRESSURE: 85000 241.732 -11.4367 -33.3651 -11.4367 -549.246 -319.486 -33.3651 -319.486 -28.9622 GPRESSURE: 85000 250.401 -202.929 48.7389 -106.09 -493.274 -172.026 -156.891 -375.127 -23.8409 PRESSAVG: 85000 1.31263 14.6269 40.911 14.6269 -117.115 -18.5665 40.911 -18.5665 -2.3444 GPRESSAVG: 85000 1.84963 13.6293 38.7649 13.414 -116.764 -17.1994 40.7768 -18.5511 -2.31559 TIMING: 85000 CPU: 808.529, 0.00955656/step Wall: 808.529, 0.00955656/step, 0.039819 hours remaining, 3812.117188 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 1895.0266 10498.7680 6887.6298 92.0394 -80815.0261 721.4395 0.0000 0.0000 24259.3777 -36460.7450 310.1161 -60720.1227 -36235.6176 311.4472 -112.1588 -88.9046 349108.6804 -39.3822 -39.0765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 180.065 -8.47258 -263.745 -8.47258 -394.221 216.807 -263.745 216.807 196.263 GPRESSURE: 85500 269.967 -5.74779 -240.809 43.1531 -368.427 64.7475 -112.794 345.199 126.975 PRESSAVG: 85500 33.5966 -41.5447 -12.0161 -41.5447 -57.2273 11.0779 -12.0161 11.0779 3.6883 GPRESSAVG: 85500 34.9602 -39.8499 -11.6724 -43.2254 -56.5835 10.5075 -13.0902 9.73632 3.14727 TIMING: 85500 CPU: 813.251, 0.00944367/step Wall: 813.251, 0.00944367/step, 0.038037 hours remaining, 3812.117188 MB of memory in use. ENERGY: 85500 1926.7556 10415.4941 6907.5225 88.2669 -80629.3978 551.9122 0.0000 0.0000 24447.7781 -36291.6684 312.5245 -60739.4465 -36004.7939 310.6956 -5.9646 9.5050 347667.2685 -6.6475 -6.1587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 -99.0568 -173.787 195.724 -173.787 -343.724 112.248 195.724 112.248 -81.3296 GPRESSURE: 86000 -146.327 -262.216 23.6703 -108.106 -395.839 160.725 201.468 97.6605 106.742 PRESSAVG: 86000 0.149051 -10.7194 5.19923 -10.7194 -44.0008 -29.7161 5.19923 -29.7161 -1.90348 GPRESSAVG: 86000 0.819083 -8.91076 5.12495 -11.4519 -44.9243 -27.8417 4.30569 -30.0916 -1.67258 TIMING: 86000 CPU: 817.971, 0.00943991/step Wall: 817.971, 0.0094399/step, 0.0367107 hours remaining, 3812.117188 MB of memory in use. ENERGY: 86000 1878.2362 10587.9883 6883.6186 111.2362 -80522.0465 447.8510 0.0000 0.0000 24180.5443 -36432.5720 309.1083 -60613.1163 -36176.5405 310.7611 -174.7034 -145.1410 348807.2514 -15.2517 -15.2593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -575.962 45.1373 336.071 45.1373 123.342 322.588 336.071 322.588 -716.795 GPRESSURE: 86500 -561.851 55.9831 284.939 -137.483 93.898 165.231 271.276 232.316 -668.974 PRESSAVG: 86500 -71.4249 -31.7556 34.8968 -31.7556 -101.849 57.1641 34.8968 57.1641 6.70084 GPRESSAVG: 86500 -69.9041 -31.9345 34.7939 -30.1588 -102.002 57.1982 35.2011 53.9117 5.77369 TIMING: 86500 CPU: 822.668, 0.00939435/step Wall: 822.668, 0.00939435/step, 0.0352288 hours remaining, 3812.117188 MB of memory in use. ENERGY: 86500 1929.8672 10500.7579 6935.9264 101.0688 -80775.0891 611.8521 0.0000 0.0000 24248.4959 -36447.1208 309.9770 -60695.6167 -36302.2764 310.5610 -389.8049 -378.9758 348732.0629 -55.5245 -55.3774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 843.731 LDB: ============== END OF LOAD BALANCING =============== 843.732 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 843.735 LDB: ============= START OF LOAD BALANCING ============== 844.11 LDB: Largest compute 608 load 0.108939 is 33.2% of average load 0.328147 LDB: Average compute 0.011345 is 3.5% of average load 0.328147 LDB: TIME 844.114 LOAD: AVG 0.328147 MAX 0.357786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 844.117 LOAD: AVG 0.328147 MAX 0.357786 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 844.119 LOAD: AVG 0.328147 MAX 0.346014 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 844.122 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 844.126 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 -309.8 -244.536 36.5108 -244.536 106.814 -9.00244 36.5108 -9.00244 -317.438 GPRESSURE: 87000 -65.0157 -248.879 191.783 -122.318 6.99941 -61.1944 -81.532 -1.79309 -374.218 PRESSAVG: 87000 -169.151 -51.0743 13.6949 -51.0743 -161.429 39.0818 13.6949 39.0818 -9.05351 GPRESSAVG: 87000 -170.431 -51.8326 15.0628 -49.3757 -162.26 38.1347 13.3528 38.3138 -9.62005 TIMING: 87000 CPU: 827.411, 0.00948635/step Wall: 827.411, 0.00948635/step, 0.0342563 hours remaining, 3812.117188 MB of memory in use. ENERGY: 87000 1999.6556 10456.6916 6847.2924 90.1284 -80772.4421 823.6867 0.0000 0.0000 24276.1374 -36278.8500 310.3303 -60554.9874 -36072.9452 309.7975 -173.4745 -144.0780 349708.2398 -113.2110 -114.1035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -254.565 -400.611 -21.0801 -400.611 243.899 -122.463 -21.0801 -122.463 5.36023 GPRESSURE: 87500 -230.187 -416.099 38.8714 -252.845 143.398 -115.194 -103.237 -133.75 120.932 PRESSAVG: 87500 -31.8523 -27.7662 -12.3039 -27.7662 -117.758 -8.60557 -12.3039 -8.60557 14.7057 GPRESSAVG: 87500 -31.5315 -27.9102 -12.1108 -27.2136 -119.86 -7.95508 -12.6455 -7.25387 14.0394 TIMING: 87500 CPU: 832.172, 0.00952167/step Wall: 832.172, 0.00952167/step, 0.0330614 hours remaining, 3812.117188 MB of memory in use. ENERGY: 87500 1926.3351 10532.9329 6964.2930 94.3960 -80335.3771 502.3222 0.0000 0.0000 24259.5924 -36055.5055 310.1188 -60315.0979 -35854.8398 311.1337 -1.7686 11.3808 348866.3949 -44.9683 -45.7840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 128.486 -288.151 89.5337 -288.151 -183.65 105.786 89.5337 105.786 -500.182 GPRESSURE: 88000 173.093 -317.132 162.795 -355.538 -215.09 -19.6842 -52.3609 123.366 -477.955 PRESSAVG: 88000 -70.4518 -39.6533 36.4072 -39.6533 -48.5673 27.8695 36.4072 27.8695 23.124 GPRESSAVG: 88000 -69.1684 -39.4201 37.5043 -40.4108 -49.1465 26.163 35.9602 27.7771 21.1843 TIMING: 88000 CPU: 836.912, 0.00947985/step Wall: 836.912, 0.00947985/step, 0.0315995 hours remaining, 3812.117188 MB of memory in use. ENERGY: 88000 1916.4187 10421.5999 6921.9398 93.9852 -80781.8155 635.1157 0.0000 0.0000 24169.7065 -36623.0497 308.9698 -60792.7561 -36517.6316 311.4993 -185.1152 -173.3172 347849.9262 -31.9651 -32.3769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 858.897 LDB: ============== END OF LOAD BALANCING =============== 858.898 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 858.9 LDB: ============= START OF LOAD BALANCING ============== 859.278 LDB: Largest compute 608 load 0.117461 is 35.7% of average load 0.329125 LDB: Average compute 0.011365 is 3.5% of average load 0.329125 LDB: TIME 859.282 LOAD: AVG 0.329125 MAX 0.356249 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 859.285 LOAD: AVG 0.329125 MAX 0.356249 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 859.289 LOAD: AVG 0.329125 MAX 0.347012 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 859.292 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 859.296 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 95.0628 -370.533 346.695 -370.533 49.3783 100.61 346.695 100.61 -37.4313 GPRESSURE: 88500 191.086 -423.891 347.609 -158.425 -56.6483 176.761 227.248 89.5091 39.1704 PRESSAVG: 88500 -74.1552 -11.9311 7.92934 -11.9311 -1.57634 34.5204 7.92934 34.5204 6.01972 GPRESSAVG: 88500 -74.689 -13.2991 7.98959 -12.3823 -2.97128 33.3776 7.55186 35.5747 6.18882 TIMING: 88500 CPU: 841.686, 0.0095477/step Wall: 841.686, 0.0095477/step, 0.0304996 hours remaining, 3812.117188 MB of memory in use. ENERGY: 88500 1845.9505 10363.2550 6883.5403 80.2955 -80818.6886 692.8027 0.0000 0.0000 24254.3871 -36698.4574 310.0523 -60952.8446 -36510.1324 309.0653 35.6699 57.8692 349900.4304 -23.2373 -23.8238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 -138.198 -44.2765 -19.3539 -44.2765 -237.669 39.4425 -19.3539 39.4425 113.864 GPRESSURE: 89000 0.988535 -49.2204 -220.317 -52.8041 -235.234 131.609 -132.493 64.4114 95.0236 PRESSAVG: 89000 -4.58106 -0.224347 36.1822 -0.224347 -98.0876 -22.7736 36.1822 -22.7736 -12.2773 GPRESSAVG: 89000 -6.56119 1.26891 38.0365 -0.813393 -96.4842 -22.7695 36.9702 -22.3884 -12.1447 TIMING: 89000 CPU: 846.456, 0.00954/step Wall: 846.456, 0.00954/step, 0.02915 hours remaining, 3812.117188 MB of memory in use. ENERGY: 89000 1889.8897 10506.6077 6934.1136 89.4479 -80523.2271 371.0145 0.0000 0.0000 24351.1612 -36380.9924 311.2894 -60732.1536 -36109.8508 309.4339 -87.3346 -46.4074 348524.5425 -38.3153 -38.3967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 -94.9299 82.3125 -15.3918 82.3125 -15.8364 30.7111 -15.3918 30.7111 -454.32 GPRESSURE: 89500 -160.254 -10.6477 32.0817 108.629 -14.7399 46.0385 207.933 61.6111 -374.296 PRESSAVG: 89500 -78.0955 0.455458 4.70107 0.455458 -63.1907 -12.5899 4.70107 -12.5899 13.1282 GPRESSAVG: 89500 -78.7549 -0.120054 6.7686 -0.456661 -63.8688 -14.2591 4.90993 -13.0116 14.4287 TIMING: 89500 CPU: 851.21, 0.00950842/step Wall: 851.21, 0.00950842/step, 0.0277329 hours remaining, 3812.117188 MB of memory in use. ENERGY: 89500 1911.7572 10487.3663 6930.0394 87.9165 -80628.8247 512.5957 0.0000 0.0000 24205.9251 -36493.2245 309.4328 -60699.1496 -36268.5909 311.8752 -188.3620 -183.0967 348049.8330 -42.7193 -42.7317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 874.151 LDB: ============== END OF LOAD BALANCING =============== 874.152 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 874.154 LDB: ============= START OF LOAD BALANCING ============== 874.535 LDB: Largest compute 608 load 0.114092 is 34.7% of average load 0.328510 LDB: Average compute 0.011354 is 3.5% of average load 0.328510 LDB: TIME 874.539 LOAD: AVG 0.32851 MAX 0.354924 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 874.542 LOAD: AVG 0.32851 MAX 0.354924 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 874.545 LOAD: AVG 0.32851 MAX 0.346232 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 874.548 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 874.551 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90000 TO 310 KELVIN. PRESSURE: 90000 140.863 5.99243 -93.2492 5.99243 -661.184 -11.0279 -93.2492 -11.0279 -200.24 GPRESSURE: 90000 99.5547 6.9119 1.79323 -91.6414 -542.193 -77.5301 -188.046 -31.4202 -174.198 PRESSAVG: 90000 -53.5466 -57.4024 41.2272 -57.4024 -95.9395 -3.98609 41.2272 -3.98609 -6.47421 GPRESSAVG: 90000 -51.6293 -57.0103 40.2534 -58.5319 -96.0196 -4.92715 38.0758 -2.74733 -5.4698 TIMING: 90000 CPU: 855.958, 0.00949486/step Wall: 855.958, 0.00949486/step, 0.0263746 hours remaining, 3812.117188 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 1932.5807 10570.5785 6894.5106 81.4354 -80878.2648 686.8164 0.0000 0.0000 24309.0373 -36403.3058 310.7509 -60712.3431 -36190.3838 310.2240 -240.1872 -205.6120 349870.9863 -51.9868 -51.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 172.972 -90.788 13.5287 -90.788 352.794 -333.596 13.5287 -333.596 119.278 GPRESSURE: 90500 237.558 150.644 -66.9732 -60.6013 313.314 -233.308 -57.6823 -346.588 90.4169 PRESSAVG: 90500 -52.8549 -59.49 -38.0433 -59.49 -161.715 -64.2701 -38.0433 -64.2701 2.24034 GPRESSAVG: 90500 -52.9463 -57.8077 -37.1505 -59.7832 -161.096 -65.0144 -37.3981 -65.9868 1.13961 TIMING: 90500 CPU: 860.686, 0.00945645/step Wall: 860.686, 0.00945645/step, 0.0249545 hours remaining, 3812.117188 MB of memory in use. ENERGY: 90500 1946.2450 10462.6743 6936.2530 87.0260 -80685.9124 567.8915 0.0000 0.0000 24163.3401 -36522.4826 308.8884 -60685.8227 -36382.2112 310.5105 215.0148 213.7631 347805.0785 -70.7766 -70.9674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 -443.397 66.5669 -36.5288 66.5669 -23.0563 -115.495 -36.5288 -115.495 329.153 GPRESSURE: 91000 -346.282 55.9283 -176.754 135.971 -18.8729 -179.305 -4.15642 -151.456 251.132 PRESSAVG: 91000 -27.4907 -2.30279 -57.5487 -2.30279 -22.6749 -19.7653 -57.5487 -19.7653 13.6616 GPRESSAVG: 91000 -25.3019 -3.90645 -57.5418 -2.61933 -21.8902 -21.773 -56.2548 -19.8933 13.0233 TIMING: 91000 CPU: 865.363, 0.00935513/step Wall: 865.363, 0.00935513/step, 0.0233878 hours remaining, 3812.117188 MB of memory in use. ENERGY: 91000 1887.0240 10407.0233 6871.3088 95.7075 -80803.4096 785.8935 0.0000 0.0000 24211.7818 -36544.6708 309.5076 -60756.4527 -36348.7985 309.5629 -45.7668 -38.0078 349166.5036 -12.1680 -11.3896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 889.183 LDB: ============== END OF LOAD BALANCING =============== 889.184 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 889.187 LDB: ============= START OF LOAD BALANCING ============== 889.565 LDB: Largest compute 608 load 0.110990 is 33.9% of average load 0.327562 LDB: Average compute 0.011320 is 3.5% of average load 0.327562 LDB: TIME 889.569 LOAD: AVG 0.327562 MAX 0.354267 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 889.572 LOAD: AVG 0.327562 MAX 0.354267 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 889.574 LOAD: AVG 0.327562 MAX 0.345404 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 889.577 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 889.581 REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 -21.7423 -44.057 -13.2243 -44.057 -566.488 86.2566 -13.2243 86.2566 -111.509 GPRESSURE: 91500 55.1558 -149.767 19.8125 -55.2215 -492.329 236.674 94.2339 -104.326 -172.749 PRESSAVG: 91500 -45.4313 0.219566 -25.1525 0.219566 -145.733 16.4847 -25.1525 16.4847 1.72259 GPRESSAVG: 91500 -43.903 0.863859 -25.5852 0.25678 -146.801 16.3383 -22.8778 16.3652 3.45334 TIMING: 91500 CPU: 870.046, 0.0093645/step Wall: 870.046, 0.0093645/step, 0.0221106 hours remaining, 3812.117188 MB of memory in use. ENERGY: 91500 1961.4474 10484.6230 6962.1055 101.0407 -80771.5655 602.3475 0.0000 0.0000 24442.1373 -36217.8641 312.4524 -60660.0014 -35972.5214 309.7629 -233.2464 -203.3075 349585.7175 -63.1471 -62.4167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 equil1.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 -361.76 141.605 -195.364 141.605 387.648 120.51 -195.364 120.51 5.21296 GPRESSURE: 92000 -268.799 248.951 -227.399 13.3929 332.696 -17.6095 -56.9443 84.9667 -44.2714 PRESSAVG: 92000 63.7389 -33.8204 -36.8567 -33.8204 -60.7709 34.4367 -36.8567 34.4367 -8.17821 GPRESSAVG: 92000 65.4338 -34.9613 -36.5215 -37.353 -62.3948 33.3722 -37.7224 34.6711 -8.00783 TIMING: 92000 CPU: 874.748, 0.00940516/step Wall: 874.748, 0.00940516/step, 0.0209004 hours remaining, 3812.117188 MB of memory in use. ENERGY: 92000 1996.2977 10506.1407 6975.9418 96.9761 -80894.6112 703.8761 0.0000 0.0000 24293.6041 -36321.7748 310.5536 -60615.3788 -36138.4279 310.7100 10.3671 6.5419 348815.0718 -1.7367 -1.6563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -64.6662 129.712 -183.5 129.712 82.4174 -264.14 -183.5 -264.14 323.825 GPRESSURE: 92500 68.1648 105.893 -30.0553 65.3599 35.2823 -287.934 -224.635 -294.144 231.72 PRESSAVG: 92500 39.8368 13.4444 -41.3077 13.4444 -6.91747 9.38455 -41.3077 9.38455 2.20738 GPRESSAVG: 92500 39.7783 13.6511 -42.411 11.4853 -5.37921 10.652 -41.7455 8.53387 0.518317 TIMING: 92500 CPU: 879.447, 0.00939664/step Wall: 879.447, 0.00939664/step, 0.0195763 hours remaining, 3812.117188 MB of memory in use. ENERGY: 92500 1881.9851 10383.4088 6968.1359 80.8603 -81073.5775 797.7624 0.0000 0.0000 24317.1309 -36644.2942 310.8543 -60961.4251 -36517.4854 309.6785 113.8588 111.7222 349670.0400 11.7089 11.6391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 904.251 LDB: ============== END OF LOAD BALANCING =============== 904.252 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 904.254 LDB: ============= START OF LOAD BALANCING ============== 904.631 LDB: Largest compute 608 load 0.110893 is 33.9% of average load 0.327074 LDB: Average compute 0.011320 is 3.5% of average load 0.327074 LDB: TIME 904.635 LOAD: AVG 0.327074 MAX 0.362823 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 904.638 LOAD: AVG 0.327074 MAX 0.362823 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 904.641 LOAD: AVG 0.327074 MAX 0.344856 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 904.644 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 904.647 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 43.1515 -108.997 96.6274 -108.997 -160.995 -73.9994 96.6274 -73.9994 585.136 GPRESSURE: 93000 86.8638 52.6869 -8.68491 -99.799 -119.378 -20.4148 137.931 -110.443 509.386 PRESSAVG: 93000 -34.8454 -37.5323 12.8752 -37.5323 -19.8158 -23.4238 12.8752 -23.4238 4.35068 GPRESSAVG: 93000 -35.5981 -37.1188 13.4388 -36.9846 -19.977 -22.0133 10.2072 -24.5271 3.45186 TIMING: 93000 CPU: 884.188, 0.00948261/step Wall: 884.188, 0.00948261/step, 0.0184384 hours remaining, 3812.117188 MB of memory in use. ENERGY: 93000 1863.7788 10349.9095 6919.8921 91.2690 -81157.7110 856.2957 0.0000 0.0000 24228.7502 -36847.8158 309.7245 -61076.5659 -36660.5823 309.1657 155.7643 158.9574 349852.1040 -16.7702 -17.3744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -251.979 285.241 -34.1521 285.241 62.3548 233.464 -34.1521 233.464 -129.776 GPRESSURE: 93500 -125.943 158.32 -49.4064 396.714 8.7893 263.201 -166.747 189.212 -138.04 PRESSAVG: 93500 -70.6547 -22.0449 -85.9404 -22.0449 -41.5818 -4.16526 -85.9404 -4.16526 -9.41483 GPRESSAVG: 93500 -70.934 -20.5924 -83.7454 -22.6118 -40.7895 -4.43556 -83.9343 -5.02428 -9.17993 TIMING: 93500 CPU: 888.86, 0.00934491/step Wall: 888.86, 0.00934491/step, 0.0168728 hours remaining, 3812.117188 MB of memory in use. ENERGY: 93500 1908.4379 10403.0546 6908.4309 85.6066 -81056.4838 865.0942 0.0000 0.0000 24162.1132 -36723.7463 308.8727 -60885.8595 -36462.2090 308.3329 -106.4669 -85.0644 348700.0935 -40.5504 -40.3011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 128.221 178.373 -213.844 178.373 526.69 -68.0411 -213.844 -68.0411 -17.9983 GPRESSURE: 94000 202.798 105.733 -216.682 239.74 512.117 -32.3874 -323.053 112.268 7.75758 PRESSAVG: 94000 -137.448 -89.9393 -53.0552 -89.9393 -48.9213 33.1464 -53.0552 33.1464 -1.97022 GPRESSAVG: 94000 -135.873 -88.7742 -53.1192 -91.036 -49.6595 33.6675 -53.6985 32.8699 -1.4478 TIMING: 94000 CPU: 893.588, 0.00945589/step Wall: 893.588, 0.00945589/step, 0.0157598 hours remaining, 3812.117188 MB of memory in use. ENERGY: 94000 1835.9200 10457.1868 6961.9938 85.9222 -80687.5465 600.3930 0.0000 0.0000 24167.2118 -36578.9189 308.9379 -60746.1307 -36477.4584 310.0828 212.3040 240.8911 349686.2695 -62.7799 -62.3266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -360.087 37.2099 -243.959 37.2099 44.0862 -33.0782 -243.959 -33.0782 -479.544 GPRESSURE: 94500 -261.216 -35.9008 -151.296 166.101 -69.0095 -70.6139 -318.013 83.0949 -419.702 PRESSAVG: 94500 -65.7244 10.5185 -50.0072 10.5185 -11.4206 57.2944 -50.0072 57.2944 -6.83851 GPRESSAVG: 94500 -65.5618 11.2516 -49.9126 9.20021 -11.0925 55.3272 -50.0713 58.2579 -7.7626 TIMING: 94500 CPU: 898.27, 0.00936381/step Wall: 898.27, 0.00936381/step, 0.0143058 hours remaining, 3812.117188 MB of memory in use. ENERGY: 94500 1908.6878 10393.8974 6926.1656 85.6437 -80918.1159 541.7953 0.0000 0.0000 24302.8717 -36759.0545 310.6721 -61061.9262 -36522.9320 309.4546 -265.1814 -249.9758 349100.0794 -27.9945 -28.1390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 919.333 LDB: ============== END OF LOAD BALANCING =============== 919.335 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 919.337 LDB: ============= START OF LOAD BALANCING ============== 919.716 LDB: Largest compute 608 load 0.118742 is 36.3% of average load 0.327202 LDB: Average compute 0.011325 is 3.5% of average load 0.327202 LDB: TIME 919.72 LOAD: AVG 0.327202 MAX 0.358175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 919.723 LOAD: AVG 0.327202 MAX 0.358175 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 919.727 LOAD: AVG 0.327202 MAX 0.345028 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 919.73 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 919.733 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95000 TO 310 KELVIN. PRESSURE: 95000 -702.358 -443.807 -231.314 -443.807 -575.71 -174.084 -231.314 -174.084 97.1439 GPRESSURE: 95000 -709.761 -513.318 -174.745 -436.715 -568.815 -170.16 -277.135 -226.297 180.626 PRESSAVG: 95000 -146.7 19.0027 4.39777 19.0027 -49.7436 3.02913 4.39777 3.02913 -3.35995 GPRESSAVG: 95000 -148.957 19.6592 3.55342 19.0794 -50.2372 3.6683 5.89766 4.85588 -2.46626 TIMING: 95000 CPU: 903.012, 0.00948366/step Wall: 903.012, 0.00948366/step, 0.0131718 hours remaining, 3812.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95000 1903.5646 10463.6515 6918.1885 94.3814 -80733.1814 580.4346 0.0000 0.0000 24236.2305 -36536.7303 309.8202 -60772.9609 -36376.7306 308.4462 -393.6414 -365.9831 349339.0335 -66.6010 -67.2201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 -331.608 -39.2156 5.62941 -39.2156 -141.555 -120.984 5.62941 -120.984 -301.159 GPRESSURE: 95500 -323.628 -43.4502 68.5418 -31.7325 -103.622 -131.222 196.761 133.606 -323.781 PRESSAVG: 95500 -152.912 -22.0055 37.1495 -22.0055 -32.848 13.8253 37.1495 13.8253 6.55576 GPRESSAVG: 95500 -153.891 -20.7445 37.9908 -23.4498 -32.538 14.0588 38.4851 13.0745 7.93844 TIMING: 95500 CPU: 907.733, 0.0094426/step Wall: 907.733, 0.0094426/step, 0.0118033 hours remaining, 3812.117188 MB of memory in use. ENERGY: 95500 1894.5969 10445.3743 6963.9502 95.9155 -80608.2499 551.5825 0.0000 0.0000 24392.2618 -36264.5688 311.8148 -60656.8306 -36027.8008 309.3336 -258.1073 -250.3433 348871.8927 -59.7347 -59.4968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 -550.949 -100.971 159.581 -100.971 -221.706 4.02437 159.581 4.02437 -283.173 GPRESSURE: 96000 -523.742 -109.338 156.357 -24.1197 -268.108 -14.5552 27.2342 -76.4596 -225.941 PRESSAVG: 96000 39.5713 -56.5513 120.615 -56.5513 7.10195 -41.5241 120.615 -41.5241 -0.583789 GPRESSAVG: 96000 39.1348 -56.7351 121.749 -55.1427 5.62927 -41.9105 119.966 -42.6693 1.33651 TIMING: 96000 CPU: 912.47, 0.0094742/step Wall: 912.47, 0.0094742/step, 0.0105269 hours remaining, 3812.117188 MB of memory in use. ENERGY: 96000 1938.7703 10513.3085 6944.2114 91.6915 -80674.6558 693.8657 0.0000 0.0000 24367.0968 -36125.7117 311.4931 -60492.8085 -35924.4765 311.4654 -351.9430 -339.2636 348527.8733 15.3631 15.3669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 934.46 LDB: ============== END OF LOAD BALANCING =============== 934.461 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 934.463 LDB: ============= START OF LOAD BALANCING ============== 934.843 LDB: Largest compute 608 load 0.112713 is 34.4% of average load 0.327635 LDB: Average compute 0.011340 is 3.5% of average load 0.327635 LDB: TIME 934.847 LOAD: AVG 0.327635 MAX 0.36082 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 934.85 LOAD: AVG 0.327635 MAX 0.36082 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 934.855 LOAD: AVG 0.327635 MAX 0.345057 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 934.858 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 934.862 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 492.064 -116.655 525.076 -116.655 -396.164 23.275 525.076 23.275 -42.6632 GPRESSURE: 96500 470.071 -122.148 433.796 -133.255 -215.983 180.875 432.804 -187.74 -112.726 PRESSAVG: 96500 52.0744 -34.9638 84.832 -34.9638 -63.2586 19.3116 84.832 19.3116 0.568131 GPRESSAVG: 96500 53.4171 -36.4086 84.297 -33.9484 -63.1129 20.2533 86.2225 19.4767 -0.251285 TIMING: 96500 CPU: 917.207, 0.00947358/step Wall: 917.207, 0.00947358/step, 0.00921043 hours remaining, 3812.117188 MB of memory in use. ENERGY: 96500 1907.8856 10429.1230 6946.9467 88.4009 -80599.2443 717.8405 0.0000 0.0000 24205.6882 -36303.3594 309.4297 -60509.0476 -36099.8393 310.8577 17.7456 47.1205 348338.4388 -3.5387 -3.3157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 0.639131 274.899 -20.3911 274.899 7.609 262.858 -20.3911 262.858 985.501 GPRESSURE: 97000 34.8637 276.906 -40.1367 280.861 77.5284 270.276 113.967 115.638 966.741 PRESSAVG: 97000 75.4285 -23.1471 18.7735 -23.1471 -43.1802 -37.733 18.7735 -37.733 -2.62108 GPRESSAVG: 97000 74.8919 -23.9007 18.4089 -23.5516 -44.3455 -38.9013 18.8532 -36.8003 -2.07771 TIMING: 97000 CPU: 921.901, 0.00938855/step Wall: 921.901, 0.00938855/step, 0.00782379 hours remaining, 3812.117188 MB of memory in use. ENERGY: 97000 1915.5632 10396.6565 6985.0996 96.1046 -80958.9566 860.9699 0.0000 0.0000 24312.2188 -36392.3440 310.7916 -60704.5628 -36210.9843 309.8259 331.2498 359.7110 348210.9830 9.8757 9.4896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 -275.556 18.1716 136.358 18.1716 -249.515 -139.858 136.358 -139.858 -730.744 GPRESSURE: 97500 -115.173 47.4915 138.964 123.45 -397.91 -87.1403 52.2028 -152.685 -715.321 PRESSAVG: 97500 46.0938 52.2218 -5.54758 52.2218 5.64455 -20.6504 -5.54758 -20.6504 -6.71396 GPRESSAVG: 97500 48.3703 51.6042 -3.74401 52.7432 5.71541 -20.8807 -4.56163 -18.3958 -7.22888 TIMING: 97500 CPU: 926.598, 0.00939377/step Wall: 926.598, 0.00939377/step, 0.00652345 hours remaining, 3812.117188 MB of memory in use. ENERGY: 97500 1927.8621 10442.3281 6912.9788 88.5459 -80615.8378 687.1329 0.0000 0.0000 24243.2240 -36313.7660 309.9096 -60556.9900 -36164.6799 311.1572 -418.6052 -409.4677 350421.4467 15.0081 15.6190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 WRITING COORDINATES TO DCD FILE equil1.dcd 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 LDB: ============= START OF LOAD BALANCING ============== 949.57 LDB: ============== END OF LOAD BALANCING =============== 949.571 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 949.574 LDB: ============= START OF LOAD BALANCING ============== 949.954 LDB: Largest compute 608 load 0.113665 is 34.7% of average load 0.327932 LDB: Average compute 0.011324 is 3.5% of average load 0.327932 LDB: TIME 949.958 LOAD: AVG 0.327932 MAX 0.353715 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 949.961 LOAD: AVG 0.327932 MAX 0.353715 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 949.963 LOAD: AVG 0.327932 MAX 0.345721 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 949.966 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 949.97 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98000 TO 310 KELVIN. PRESSURE: 98000 -362.198 -214.5 -1.96593 -214.5 -214.936 69.8161 -1.96593 69.8161 200.445 GPRESSURE: 98000 -281.371 -172.172 75.8416 -137.972 -240.915 140.476 -72.894 -57.4383 216.614 PRESSAVG: 98000 -13.3761 7.87018 -25.4522 7.87018 -65.655 -10.9129 -25.4522 -10.9129 6.01349 GPRESSAVG: 98000 -13.446 7.23634 -23.7951 9.66758 -65.1755 -9.71391 -25.9111 -12.7888 7.46762 TIMING: 98000 CPU: 931.391, 0.009585/step Wall: 931.391, 0.009585/step, 0.005325 hours remaining, 3812.117188 MB of memory in use. ENERGY: 98000 1931.2735 10275.2405 6984.4961 91.2446 -80692.8762 626.2470 0.0000 0.0000 24274.7388 -36509.6356 310.3124 -60784.3744 -36469.8205 311.0943 -125.5633 -101.8906 349822.2035 -24.3392 -23.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -136.858 339.191 59.7746 339.191 -406.183 70.0711 59.7746 70.0711 -825.791 GPRESSURE: 98500 -158.728 199.698 152.969 497.426 -315.873 191.627 89.0022 118.497 -813.518 PRESSAVG: 98500 -69.5935 10.9672 7.43097 10.9672 -95.6557 32.0051 7.43097 32.0051 -4.95982 GPRESSAVG: 98500 -69.061 10.7923 6.25292 8.82186 -95.4834 32.6087 7.92228 29.8569 -5.2602 TIMING: 98500 CPU: 936.094, 0.00940572/step Wall: 936.094, 0.00940572/step, 0.00391905 hours remaining, 3812.117188 MB of memory in use. ENERGY: 98500 1915.2094 10454.9591 6947.6482 96.3735 -80568.7075 526.5314 0.0000 0.0000 24193.6073 -36434.3786 309.2753 -60627.9859 -36280.2711 310.4035 -456.2774 -429.3731 349809.6579 -56.7363 -56.6015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -561.024 -14.2982 224.339 -14.2982 -110.076 167.989 224.339 167.989 504.74 GPRESSURE: 99000 -526.761 -77.0239 253.704 137.99 -35.9689 106.811 233.506 127.792 437.303 PRESSAVG: 99000 -96.195 0.639464 43.6741 0.639464 -137.711 -31.7976 43.6741 -31.7976 -7.35348 GPRESSAVG: 99000 -96.4999 2.46749 43.3425 1.00543 -136.15 -30.9053 41.1631 -31.2602 -9.32107 TIMING: 99000 CPU: 940.805, 0.00942306/step Wall: 940.805, 0.00942306/step, 0.00261752 hours remaining, 3812.117188 MB of memory in use. ENERGY: 99000 1899.2131 10388.2520 6914.5522 92.8382 -80961.0569 749.8907 0.0000 0.0000 24126.4552 -36789.8554 308.4169 -60916.3106 -36742.3205 309.6957 -55.4534 -41.8089 349226.6982 -80.4197 -80.6570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 964.673 LDB: ============== END OF LOAD BALANCING =============== 964.674 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 964.677 LDB: ============= START OF LOAD BALANCING ============== 965.049 LDB: Largest compute 1994 load 0.110652 is 33.8% of average load 0.327412 LDB: Average compute 0.011328 is 3.5% of average load 0.327412 LDB: TIME 965.053 LOAD: AVG 0.327412 MAX 0.355457 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 965.056 LOAD: AVG 0.327412 MAX 0.355457 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: TIME 965.059 LOAD: AVG 0.327412 MAX 0.34519 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 21 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 965.062 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 965.065 REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 120.837 252.17 35.5575 252.17 -495.426 -100.445 35.5575 -100.445 20.5287 GPRESSURE: 99500 -46.5364 218.85 305.492 210.23 -338.523 -242.513 -286.677 -147.935 71.3911 PRESSAVG: 99500 -61.1159 68.7606 35.6861 68.7606 -34.3615 -65.663 35.6861 -65.663 -5.74594 GPRESSAVG: 99500 -61.1231 65.5022 35.9508 68.9263 -33.6961 -68.8571 37.7351 -66.0142 -6.93249 TIMING: 99500 CPU: 945.525, 0.00944017/step Wall: 945.525, 0.00944017/step, 0.00131113 hours remaining, 3812.117188 MB of memory in use. ENERGY: 99500 1892.3726 10403.1875 6915.4877 91.1703 -80649.3176 596.0542 0.0000 0.0000 24289.0833 -36461.9621 310.4958 -60751.0454 -36232.9342 308.6547 -118.0199 -104.5562 348713.2093 -33.7411 -33.9172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 WRITING COORDINATES TO DCD FILE equil1.dcd AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -297.093 216.385 -92.9436 216.385 -424.309 179.226 -92.9436 179.226 -59.0774 GPRESSURE: 100000 -214.259 250.394 -120.603 161.195 -512.127 165.643 -30.8316 149.555 14.0443 PRESSAVG: 100000 28.2423 16.4692 -29.3766 16.4692 -58.0838 -46.5878 -29.3766 -46.5878 2.83669 GPRESSAVG: 100000 28.7216 17.8458 -31.514 17.2281 -57.1334 -45.8608 -29.5764 -45.9146 2.87164 TIMING: 100000 CPU: 950.228, 0.00940517/step Wall: 950.228, 0.00940516/step, 0 hours remaining, 3812.117188 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 1837.6622 10513.3083 6941.1583 89.9826 -80359.9055 475.6550 0.0000 0.0000 24197.1144 -36305.0246 309.3201 -60502.1390 -36113.2183 310.3841 -260.1600 -237.4472 349127.6343 -9.0016 -8.5134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE equil1.dcd 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 equil1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 971.818970 CPUTime: 971.818970 Memory: 3812.117188 MB [Partition 0][Node 0] End of program Application 5294271 resources: utime ~123355s, stime ~1270s, Rss ~51388, inblocks ~142206, outblocks ~1069469