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 0.0788319 s Info: 3307.03 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil3.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128_nocaps TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil2.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 66.11 0 0 Info: PERIODIC CELL BASIS 2 0 70 0 Info: PERIODIC CELL BASIS 3 0 0 75.8876 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 equil3.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil3.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil3 Info: RESTART FILENAME equil3 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN 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 0.00031408 -0.0002318 7.19083e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 72 72 80 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 1455284664 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil2.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5120 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.08856 Info: TIME FOR READING PDB FILE: 0.135187 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 = 0.999396 g/cm^3 Info: ATOM DENSITY = 0.102564 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.41469 s, 3320.61 MB of memory in use Info: Startup phase 0 took 0.00130796 s, 3320.61 MB of memory in use Info: ADDED 113936 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.117075 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 0.00339293 s, 3330.48 MB of memory in use Info: Startup phase 3 took 0.000969172 s, 3330.48 MB of memory in use Info: Startup phase 4 took 0.0011158 s, 3330.48 MB of memory in use Info: Startup phase 5 took 0.00023818 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 -0.0205998 -0.0540486 0.0153086 Info: LARGEST PATCH (48) HAS 480 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 0.0237699 s, 3338.23 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 0.00675416 s, 3338.23 MB of memory in use Info: Startup phase 8 took 0.00521493 s, 3338.23 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0200911 s, 3338.23 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: Startup phase 10 took 0.001508 s, 3338.23 MB of memory in use Info: useSync: 1 useProxySync: 0 Info: Startup phase 11 took 0.00108194 s, 3338.23 MB of memory in use Info: Startup phase 12 took 0.000108004 s, 3338.23 MB of memory in use Info: Finished startup at 1.59732 s, 3338.23 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. PRESSURE: 0 54.3055 -357.897 -76.9498 -357.897 530.484 -173.683 -76.9498 -173.683 -5.89306 GPRESSURE: 0 38.0545 -470.971 -143.897 -358.064 442.891 -139.004 20.436 -68.9547 145.635 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1905.3382 10522.4564 6976.2266 94.3454 -80770.1424 853.0649 0.0000 0.0000 24267.7660 -36150.9448 310.2233 -60418.7108 -35969.1747 310.2233 192.9653 208.8604 351185.0932 192.9653 208.8604 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.73703 LDB: ============== END OF LOAD BALANCING =============== 1.73827 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.74086 LDB: ============= START OF LOAD BALANCING ============== 2.18936 LDB: Largest compute 1202 load 0.105647 is 42.0% of average load 0.251455 LDB: Average compute 0.010812 is 4.3% of average load 0.251455 LDB: Partitioning computes with target load 0.025145 LDB: Increased migratable compute count from 2352 to 2895 LDB: Largest unpartitionable compute is 0.014507 LDB: ============== END OF LOAD BALANCING =============== 2.19481 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.19911 Info: Initial time: 128 CPUs 0.0139679 s/step 0.080833 days/ns 3338.23 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.31494 LDB: ============== END OF LOAD BALANCING =============== 2.31603 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.31856 LDB: ============= START OF LOAD BALANCING ============== 2.76913 LDB: Largest compute 1334 load 0.028151 is 11.3% of average load 0.249288 LDB: Average compute 0.008760 is 3.5% of average load 0.249288 LDB: TIME 2.77301 LOAD: AVG 0.249288 MAX 0.448229 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3338.23 MB LDB: TIME 2.78224 LOAD: AVG 0.249288 MAX 0.299129 PROXIES: TOTAL 1003 MAXPE 20 MAXPATCH 15 TorusLB MEM: 3338.23 MB LDB: ============== END OF LOAD BALANCING =============== 2.79096 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.79615 Info: Initial time: 128 CPUs 0.0139999 s/step 0.0810181 days/ns 3356.23 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.20765 LDB: Largest compute 1840 load 0.036456 is 11.3% of average load 0.322748 LDB: Average compute 0.011305 is 3.5% of average load 0.322748 LDB: TIME 3.21171 LOAD: AVG 0.322748 MAX 0.404627 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3362.23 MB LDB: TIME 3.21378 LOAD: AVG 0.322748 MAX 0.404627 PROXIES: TOTAL 1003 MAXPE 20 MAXPATCH 15 RefineTorusLB MEM: 3362.23 MB LDB: TIME 3.25588 LOAD: AVG 0.322748 MAX 0.34024 PROXIES: TOTAL 1121 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3362.23 MB LDB: ============== END OF LOAD BALANCING =============== 3.26058 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.26473 Info: Initial time: 128 CPUs 0.0102692 s/step 0.0594285 days/ns 3374.23 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.68126 LDB: Largest compute 3171 load 0.037058 is 11.3% of average load 0.329150 LDB: Average compute 0.011387 is 3.5% of average load 0.329150 LDB: TIME 3.68546 LOAD: AVG 0.32915 MAX 0.388205 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3404.23 MB LDB: TIME 3.68745 LOAD: AVG 0.32915 MAX 0.388205 PROXIES: TOTAL 1121 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3404.23 MB LDB: TIME 3.70289 LOAD: AVG 0.32915 MAX 0.346957 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3404.23 MB LDB: ============== END OF LOAD BALANCING =============== 3.7065 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.71006 Info: Benchmark time: 128 CPUs 0.0102243 s/step 0.0591687 days/ns 3404.23 MB memory Info: Benchmark time: 128 CPUs 0.00945565 s/step 0.0547202 days/ns 3404.23 MB memory Info: Benchmark time: 128 CPUs 0.00941178 s/step 0.0544663 days/ns 3404.23 MB memory Info: Benchmark time: 128 CPUs 0.00935705 s/step 0.0541496 days/ns 3404.23 MB memory Info: Benchmark time: 128 CPUs 0.0092671 s/step 0.0536291 days/ns 3404.23 MB memory Info: Benchmark time: 128 CPUs 0.00931978 s/step 0.0539339 days/ns 3410.23 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE equil3.dcd AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.011 seconds, 3572.227 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.004 seconds, 3572.227 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 263.345 -11.2036 -61.8151 -11.2036 18.9087 125.34 -61.8151 125.34 29.1218 GPRESSURE: 500 488.989 -150.657 -151.16 -41.1904 37.0422 206.591 -153.055 174.758 -97.2199 PRESSAVG: 500 1.06048 -23.3767 -6.32109 -23.3767 1.41914 -1.93377 -6.32109 -1.93377 4.26022 GPRESSAVG: 500 0.758187 -26.4391 -5.63822 -24.1333 -0.86796 -1.31224 -4.93258 -2.49389 3.61077 TIMING: 500 CPU: 5.33124, 0.0105469/step Wall: 5.33124, 0.0105469/step, 0.291505 hours remaining, 3572.226562 MB of memory in use. ENERGY: 500 1911.4760 10470.8405 6925.1581 98.9675 -80754.0616 776.6496 0.0000 0.0000 24200.3607 -36370.6092 309.3616 -60570.9699 -36142.9443 311.7197 103.7918 142.9371 348894.7378 2.2466 1.1670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE equil3.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, 3620.227 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, 3620.227 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 432.926 -89.9091 -183.712 -89.9091 407.955 88.7856 -183.712 88.7856 493.208 GPRESSURE: 1000 423.639 -220.292 -102.786 -12.1492 484.763 108.866 -71.3195 139.106 523.347 PRESSAVG: 1000 -0.310853 23.6495 9.12974 23.6495 -6.36631 10.9821 9.12974 10.9821 -7.46909 GPRESSAVG: 1000 -1.04763 23.9251 8.32322 23.9112 -4.90456 11.245 8.46142 11.3836 -7.40503 TIMING: 1000 CPU: 9.99945, 0.00933643/step Wall: 9.99945, 0.00933643/step, 0.256752 hours remaining, 3620.226562 MB of memory in use. ENERGY: 1000 1837.6995 10369.5583 7009.1455 101.6889 -80857.7730 671.8319 0.0000 0.0000 24169.3977 -36698.4512 308.9658 -60867.8489 -36531.1266 309.9501 444.6963 477.2495 347354.6490 -4.7154 -4.4524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE equil3.dcd AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.054 seconds, 3656.227 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, 3656.227 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 208.675 207.396 -155.178 207.396 279.046 -354.118 -155.178 -354.118 -408.612 GPRESSURE: 1500 294.514 230.748 -204.734 314.384 219.037 -243.412 -167.552 -308.631 -381.046 PRESSAVG: 1500 9.82509 -36.6977 25.4974 -36.6977 2.32983 -7.522 25.4974 -7.522 10.7376 GPRESSAVG: 1500 8.61165 -36.5606 24.6151 -35.4312 2.63121 -8.84595 25.5229 -7.40106 10.0139 TIMING: 1500 CPU: 14.7523, 0.00950561/step Wall: 14.7523, 0.00950561/step, 0.260084 hours remaining, 3656.226562 MB of memory in use. ENERGY: 1500 1861.3582 10377.4041 6923.7921 87.7211 -80826.6638 592.3935 0.0000 0.0000 24269.0080 -36714.9868 310.2392 -60983.9948 -36484.3845 309.4986 26.3697 44.1680 348240.1048 7.6309 7.0856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 18.3909 LDB: ============== END OF LOAD BALANCING =============== 18.392 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18.3945 LDB: ============= START OF LOAD BALANCING ============== 18.7672 LDB: Largest compute 3169 load 0.038142 is 11.8% of average load 0.323741 LDB: Average compute 0.011208 is 3.5% of average load 0.323741 LDB: TIME 18.7712 LOAD: AVG 0.323741 MAX 0.356333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3656.23 MB LDB: TIME 18.7733 LOAD: AVG 0.323741 MAX 0.356333 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3656.23 MB LDB: TIME 18.7806 LOAD: AVG 0.323741 MAX 0.341146 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3656.23 MB LDB: ============== END OF LOAD BALANCING =============== 18.7834 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18.7868 WRITING COORDINATES TO DCD FILE equil3.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.010 seconds, 3680.227 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, 3680.227 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -83.988 -232.191 200.735 -232.191 -179.237 633.372 200.735 633.372 -79.5288 GPRESSURE: 2000 103.823 -265.189 179.804 -390.646 -236.846 534.399 214.391 363.482 -181.356 PRESSAVG: 2000 11.1462 17.1821 9.71541 17.1821 3.64205 43.0936 9.71541 43.0936 -2.74562 GPRESSAVG: 2000 10.3317 13.8097 11.6601 15.9746 4.06049 42.2159 13.0438 44.3149 -3.71744 TIMING: 2000 CPU: 19.4734, 0.00944222/step Wall: 19.4734, 0.00944222/step, 0.257038 hours remaining, 3680.226562 MB of memory in use. ENERGY: 2000 1902.3027 10427.4178 6946.4508 114.0284 -80792.3868 441.5573 0.0000 0.0000 24400.8202 -36559.8097 311.9242 -60960.6298 -36306.4831 309.4324 -114.2512 -104.7927 347978.9267 4.0142 3.5583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE equil3.dcd AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.012 seconds, 3680.227 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, 3680.227 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -305.526 235.195 -317.771 235.195 -390.516 -6.45457 -317.771 -6.45457 -398.566 GPRESSURE: 2500 -208.61 208.774 -459.019 361.844 -337.728 9.12021 -247.255 -93.85 -456.443 PRESSAVG: 2500 10.1043 81.287 -20.4685 81.287 4.93983 -21.7035 -20.4685 -21.7035 -1.90285 GPRESSAVG: 2500 11.8252 79.2127 -20.1784 84.1565 5.62521 -22.7548 -20.9662 -21.5344 0.208058 TIMING: 2500 CPU: 24.1448, 0.0093428/step Wall: 24.1448, 0.0093428/step, 0.253034 hours remaining, 3680.226562 MB of memory in use. ENERGY: 2500 1922.2441 10535.3269 6952.0421 87.0798 -80598.1076 545.3040 0.0000 0.0000 24343.7335 -36212.3772 311.1944 -60556.1106 -35915.8330 310.5475 -364.8691 -334.2604 348722.6638 4.3804 5.8862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE equil3.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.010 seconds, 3710.227 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 -351.465 -65.6751 -303.819 -65.6751 -578.269 -135.546 -303.819 -135.546 -371.684 GPRESSURE: 3000 -461.15 -186.551 -188.411 -190.637 -621.486 -157.448 -147.976 -168.806 -204.216 PRESSAVG: 3000 8.30054 34.8602 -52.8886 34.8602 -5.33965 -30.596 -52.8886 -30.596 -1.44712 GPRESSAVG: 3000 8.02711 36.12 -52.9675 35.4632 -3.80239 -29.589 -54.4567 -31.5604 -0.337675 TIMING: 3000 CPU: 28.8451, 0.00940074/step Wall: 28.8451, 0.00940074/step, 0.253298 hours remaining, 3710.226562 MB of memory in use. ENERGY: 3000 1890.9689 10559.7407 7002.5141 94.5965 -80603.4550 364.2547 0.0000 0.0000 24238.6241 -36452.7560 309.8508 -60691.3801 -36318.2419 311.1122 -433.8062 -428.9506 349573.1871 0.5046 1.2957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 33.4389 LDB: ============== END OF LOAD BALANCING =============== 33.4399 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33.4425 LDB: ============= START OF LOAD BALANCING ============== 33.8224 LDB: Largest compute 1906 load 0.039788 is 12.3% of average load 0.324707 LDB: Average compute 0.011252 is 3.5% of average load 0.324707 LDB: TIME 33.8265 LOAD: AVG 0.324707 MAX 0.358593 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3710.23 MB LDB: TIME 33.8285 LOAD: AVG 0.324707 MAX 0.358593 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3710.23 MB LDB: TIME 33.8339 LOAD: AVG 0.324707 MAX 0.342191 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3710.23 MB LDB: ============== END OF LOAD BALANCING =============== 33.8365 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33.8398 WRITING COORDINATES TO DCD FILE equil3.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, 3710.227 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 -174.264 357.799 -136.967 357.799 243.138 1.91241 -136.967 1.91241 -115.363 GPRESSURE: 3500 -99.0342 303.581 55.2191 380.716 82.0096 -67.8167 -160.816 60.4603 -5.08415 PRESSAVG: 3500 -1.31961 14.281 -19.4769 14.281 -0.272713 3.73653 -19.4769 3.73653 10.2882 GPRESSAVG: 3500 -1.61795 14.3801 -20.8335 13.6339 0.351861 2.31554 -19.8003 5.76622 9.95625 TIMING: 3500 CPU: 33.5858, 0.00948139/step Wall: 33.5858, 0.00948139/step, 0.254154 hours remaining, 3710.226562 MB of memory in use. ENERGY: 3500 1928.8239 10450.1016 6927.8818 89.5315 -81182.8494 725.3352 0.0000 0.0000 24266.8609 -36794.3146 310.2117 -61061.1755 -36656.9456 310.4793 -15.4963 -7.3696 347446.9149 2.8986 2.8967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE equil3.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, 3710.227 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 167.243 -268.237 -191.263 -268.237 64.1331 153.111 -191.263 153.111 -376.104 GPRESSURE: 4000 161.347 -277.48 -226.97 -1.36133 212.937 200.789 -129.191 -57.5059 -437.719 PRESSAVG: 4000 9.49479 -31.491 -45.6109 -31.491 12.3075 -5.8882 -45.6109 -5.8882 9.92806 GPRESSAVG: 4000 9.95038 -32.1454 -47.2843 -30.1468 14.4917 -7.00647 -44.3725 -7.21287 9.30597 TIMING: 4000 CPU: 38.2764, 0.00938103/step Wall: 38.2764, 0.00938104/step, 0.250161 hours remaining, 3710.226562 MB of memory in use. ENERGY: 4000 1948.6580 10421.7211 6895.8949 81.6634 -81038.9243 689.9700 0.0000 0.0000 24071.8166 -36929.2003 307.7184 -61001.0169 -36861.3977 308.4377 -48.2426 -21.1451 346568.2911 10.5768 11.2494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE equil3.dcd AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.010 seconds, 3716.227 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 -62.3462 -152.819 272.905 -152.819 -538.376 39.8799 272.905 39.8799 565.915 GPRESSURE: 4500 -34.1241 -153.019 263.795 -333.7 -418.941 -48.3245 145.948 -107.418 504.481 PRESSAVG: 4500 -3.77855 -83.0246 -21.1033 -83.0246 -0.909892 -24.1433 -21.1033 -24.1433 2.058 GPRESSAVG: 4500 -4.87143 -83.1442 -20.391 -83.8651 -1.4093 -25.8698 -20.9569 -23.7203 3.49896 TIMING: 4500 CPU: 43.0005, 0.00944832/step Wall: 43.0005, 0.00944832/step, 0.250643 hours remaining, 3716.226562 MB of memory in use. ENERGY: 4500 1941.5182 10560.1650 6928.6479 84.7949 -81137.1568 696.6105 0.0000 0.0000 24221.5015 -36703.9189 309.6319 -60925.4204 -36500.9056 309.1537 -11.6025 17.1387 346197.6510 -0.8768 -0.9273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 48.5254 LDB: ============== END OF LOAD BALANCING =============== 48.5264 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48.5289 LDB: ============= START OF LOAD BALANCING ============== 48.9087 LDB: Largest compute 1840 load 0.038835 is 11.9% of average load 0.325260 LDB: Average compute 0.011272 is 3.5% of average load 0.325260 LDB: TIME 48.9127 LOAD: AVG 0.32526 MAX 0.354754 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3716.23 MB LDB: TIME 48.9152 LOAD: AVG 0.32526 MAX 0.354754 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3716.23 MB LDB: TIME 48.9212 LOAD: AVG 0.32526 MAX 0.342882 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3716.23 MB LDB: ============== END OF LOAD BALANCING =============== 48.9241 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48.9273 WRITING COORDINATES TO DCD FILE equil3.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, 3716.227 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 133.45 262.823 -147.851 262.823 99.1631 239.867 -147.851 239.867 100.254 GPRESSURE: 5000 269.86 323.249 -177.088 317.482 64.6638 229.077 -204.148 260.257 40.7979 PRESSAVG: 5000 -12.4788 -54.4789 -0.803689 -54.4789 1.76937 -20.7816 -0.803689 -20.7816 -9.5048 GPRESSAVG: 5000 -10.978 -55.3039 -3.08492 -53.5322 3.3485 -20.9601 -0.207052 -21.1473 -10.0749 TIMING: 5000 CPU: 47.745, 0.00948906/step Wall: 47.745, 0.00948907/step, 0.250406 hours remaining, 3716.226562 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 1882.3723 10294.1444 6899.2233 84.9343 -80833.9611 557.6536 0.0000 0.0000 24197.9317 -36917.7015 309.3306 -61115.6332 -36766.0821 309.0525 110.9559 125.1074 346700.4087 -6.7381 -5.9015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE equil3.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 -45.892 -139.676 77.431 -139.676 343.215 277.771 77.431 277.771 96.0676 GPRESSURE: 5500 31.5022 35.5631 88.3325 -187.798 212.976 262.402 39.1154 225.105 119.684 PRESSAVG: 5500 -7.60505 -60.6296 2.6265 -60.6296 -8.66131 -88.3478 2.6265 -88.3478 2.74531 GPRESSAVG: 5500 -7.85069 -61.2257 1.84774 -59.1865 -9.44093 -89.7499 2.85354 -87.3918 4.32761 TIMING: 5500 CPU: 52.4264, 0.00936275/step Wall: 52.4264, 0.00936275/step, 0.245772 hours remaining, 3722.226562 MB of memory in use. ENERGY: 5500 1881.5898 10378.0554 6978.4015 85.1690 -80837.7900 721.3385 0.0000 0.0000 24263.9404 -36529.2955 310.1744 -60793.2359 -36333.1418 308.4848 131.1301 121.3875 347685.6857 -4.5070 -4.3213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE equil3.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 54.5115 -25.3909 52.0719 -25.3909 185.31 -55.2163 52.0719 -55.2163 193.653 GPRESSURE: 6000 122.116 -71.7111 -7.63925 56.4703 205.443 -126.971 186.73 31.9503 184.73 PRESSAVG: 6000 -3.65552 -59.9812 8.57401 -59.9812 7.60951 -26.2759 8.57401 -26.2759 2.30768 GPRESSAVG: 6000 -2.44661 -58.8639 9.68633 -63.1228 8.65905 -29.2507 6.31118 -27.2307 1.73122 TIMING: 6000 CPU: 57.1628, 0.00947272/step Wall: 57.1628, 0.00947272/step, 0.247343 hours remaining, 3728.226562 MB of memory in use. ENERGY: 6000 1879.2001 10347.9380 6846.5029 93.4972 -81058.7972 793.3061 0.0000 0.0000 24293.9825 -36804.3705 310.5584 -61098.3529 -36611.8662 309.3138 144.4914 170.7630 348411.0235 2.0872 2.6479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -279.068 160.461 -255.92 160.461 189.652 -10.8554 -255.92 -10.8554 212.424 GPRESSURE: 6500 -126.419 37.5749 -82.9218 182.658 87.9616 -1.33811 -221.689 6.33496 205.94 PRESSAVG: 6500 -8.60021 -86.4182 -63.3974 -86.4182 -3.97532 3.29674 -63.3974 3.29674 0.575348 GPRESSAVG: 6500 -8.17191 -87.3285 -63.5501 -85.5251 -4.20947 3.3648 -63.5319 1.27314 0.295053 TIMING: 6500 CPU: 61.8457, 0.00936575/step Wall: 61.8457, 0.00936575/step, 0.243249 hours remaining, 3734.226562 MB of memory in use. ENERGY: 6500 1874.7947 10501.2863 6864.5893 89.0445 -80854.3989 590.4710 0.0000 0.0000 24431.4492 -36502.7640 312.3157 -60934.2131 -36278.0926 309.2845 41.0026 55.8274 347325.1827 -4.0001 -4.0288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 63.6134 LDB: ============== END OF LOAD BALANCING =============== 63.6146 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63.617 LDB: ============= START OF LOAD BALANCING ============== 63.989 LDB: Largest compute 414 load 0.038869 is 12.0% of average load 0.324426 LDB: Average compute 0.011243 is 3.5% of average load 0.324426 LDB: TIME 63.9931 LOAD: AVG 0.324426 MAX 0.353982 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3734.23 MB LDB: TIME 63.9955 LOAD: AVG 0.324426 MAX 0.353982 PROXIES: TOTAL 1097 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3734.23 MB LDB: TIME 64.0022 LOAD: AVG 0.324426 MAX 0.34175 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3734.23 MB LDB: ============== END OF LOAD BALANCING =============== 64.0049 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64.0084 WRITING COORDINATES TO DCD FILE equil3.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 -152.054 -246.979 234.635 -246.979 159.8 -356.662 234.635 -356.662 -141.626 GPRESSURE: 7000 -95.9024 -37.872 124.896 -185.92 197.771 -161.963 79.8838 -530.896 -179.547 PRESSAVG: 7000 1.01854 -48.3674 -32.3032 -48.3674 -4.78219 25.8336 -32.3032 25.8336 0.686675 GPRESSAVG: 7000 0.102336 -48.7814 -31.2113 -48.1369 -4.49653 25.2919 -34.1404 25.8829 0.791107 TIMING: 7000 CPU: 66.5449, 0.00939856/step Wall: 66.5449, 0.00939856/step, 0.242796 hours remaining, 3734.226562 MB of memory in use. ENERGY: 7000 1880.5838 10322.3232 6899.3462 97.1816 -80689.3739 494.2256 0.0000 0.0000 24210.2496 -36785.4640 309.4880 -60995.7136 -36568.7950 310.2239 -44.6269 -25.8925 348333.6270 -1.0257 -1.2010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE equil3.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 -757.006 -57.4982 -30.1512 -57.4982 -282.564 -382.388 -30.1512 -382.388 310.212 GPRESSURE: 7500 -699.557 -99.8338 -17.6758 -12.2818 -269.832 -313.634 -43.8768 -339.25 321.248 PRESSAVG: 7500 -12.369 -42.8629 -0.846606 -42.8629 25.371 17.8552 -0.846606 17.8552 24.5416 GPRESSAVG: 7500 -9.78241 -41.062 -0.486554 -40.6929 24.2955 17.981 -2.86791 16.8237 24.5576 TIMING: 7500 CPU: 71.2573, 0.00942481/step Wall: 71.2573, 0.00942481/step, 0.242165 hours remaining, 3740.226562 MB of memory in use. ENERGY: 7500 1931.6568 10487.1727 7000.8475 88.5464 -80871.2419 645.8018 0.0000 0.0000 24222.2559 -36494.9607 309.6415 -60717.2167 -36372.8057 309.2853 -243.1194 -216.0473 347982.9153 12.5145 13.0236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE equil3.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 -224.063 63.2063 -247.893 63.2063 -712.247 -560.713 -247.893 -560.713 -96.1953 GPRESSURE: 8000 -245.705 -85.4048 -186.72 243.53 -636.007 -548.776 -277.474 -567.499 -156.623 PRESSAVG: 8000 5.09793 -73.2244 -58.4212 -73.2244 6.21536 -1.80644 -58.4212 -1.80644 6.71907 GPRESSAVG: 8000 5.5328 -74.3555 -58.8638 -71.1239 7.13872 0.19188 -57.0105 -2.7931 5.43614 TIMING: 8000 CPU: 76.9402, 0.0113658/step Wall: 76.9402, 0.0113658/step, 0.290458 hours remaining, 3752.226562 MB of memory in use. ENERGY: 8000 1966.5766 10452.1875 6967.3265 86.7820 -80533.1959 374.6724 0.0000 0.0000 24256.6137 -36429.0373 310.0807 -60685.6511 -36323.9291 311.2094 -344.1683 -346.1115 347409.2553 6.0108 6.0359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 79.6541 LDB: ============== END OF LOAD BALANCING =============== 79.6552 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 79.6576 LDB: ============= START OF LOAD BALANCING ============== 80.0332 LDB: Largest compute 1206 load 0.040263 is 12.4% of average load 0.324433 LDB: Average compute 0.011264 is 3.5% of average load 0.324433 LDB: TIME 80.0372 LOAD: AVG 0.324433 MAX 0.364311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3752.23 MB LDB: TIME 80.0395 LOAD: AVG 0.324433 MAX 0.364311 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3752.23 MB LDB: TIME 80.0449 LOAD: AVG 0.324433 MAX 0.341806 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3752.23 MB LDB: ============== END OF LOAD BALANCING =============== 80.0475 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 80.0509 WRITING COORDINATES TO DCD FILE equil3.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 -790.049 -286.589 -303.642 -286.589 -427.867 232.031 -303.642 232.031 50.0936 GPRESSURE: 8500 -817.392 -36.5023 -356.916 -244.823 -339.895 116.125 -174.99 275.922 38.5336 PRESSAVG: 8500 -6.16554 -11.5821 -4.52672 -11.5821 0.19141 -17.5055 -4.52672 -17.5055 11.7706 GPRESSAVG: 8500 -5.20611 -11.4294 -3.03453 -9.76541 0.0900316 -18.7853 -4.87886 -19.0178 12.1912 TIMING: 8500 CPU: 81.6603, 0.00944008/step Wall: 81.6602, 0.00944007/step, 0.239935 hours remaining, 3752.226562 MB of memory in use. ENERGY: 8500 1981.1195 10481.7114 6924.8889 93.2247 -80408.4542 382.5242 0.0000 0.0000 24460.5414 -36084.4442 312.6876 -60544.9856 -35828.1980 310.4861 -389.2743 -372.9180 347663.3431 1.9321 2.3584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE equil3.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 623.97 125.725 -172.372 125.725 264.113 91.5851 -172.372 91.5851 125.942 GPRESSURE: 9000 579.414 54.3037 -281.847 140.802 319.715 38.8773 40.7393 -59.3246 251.434 PRESSAVG: 9000 19.5238 -19.5492 30.5954 -19.5492 -12.5589 0.73212 30.5954 0.73212 8.18013 GPRESSAVG: 9000 18.2343 -18.9208 28.2341 -20.5833 -11.8444 -0.217192 32.6255 2.99691 9.22566 TIMING: 9000 CPU: 86.3791, 0.00943776/step Wall: 86.3791, 0.00943776/step, 0.238566 hours remaining, 3752.226562 MB of memory in use. ENERGY: 9000 1928.7903 10380.1651 6956.7251 90.1426 -80797.6319 895.9222 0.0000 0.0000 24375.3252 -36170.5614 311.5983 -60545.8866 -35961.5647 312.2059 338.0084 383.5209 347479.1141 5.0483 5.2052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE equil3.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 312.924 26.412 260.985 26.412 -346.08 278.774 260.985 278.774 -220.656 GPRESSURE: 9500 402.987 191.687 333.021 130.103 -377.636 237.706 207.339 261.936 -199.581 PRESSAVG: 9500 -3.74391 -82.1233 0.778225 -82.1233 15.925 -17.9774 0.778225 -17.9774 -2.46924 GPRESSAVG: 9500 -1.69852 -81.231 1.93987 -80.9833 15.012 -19.163 -0.194482 -20.0916 -2.37423 TIMING: 9500 CPU: 91.108, 0.00945781/step Wall: 91.108, 0.00945781/step, 0.237759 hours remaining, 3752.226562 MB of memory in use. ENERGY: 9500 1938.8664 10502.1449 6890.7371 87.7445 -80756.5248 742.0733 0.0000 0.0000 24260.8190 -36334.1396 310.1345 -60594.9586 -36206.4037 312.1545 -84.6040 -58.0765 348845.6393 3.2373 3.6464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 94.751 LDB: ============== END OF LOAD BALANCING =============== 94.7521 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94.7546 LDB: ============= START OF LOAD BALANCING ============== 95.132 LDB: Largest compute 3338 load 0.038951 is 12.0% of average load 0.323392 LDB: Average compute 0.011204 is 3.5% of average load 0.323392 LDB: TIME 95.1362 LOAD: AVG 0.323392 MAX 0.35227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3752.23 MB LDB: TIME 95.1383 LOAD: AVG 0.323392 MAX 0.35227 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3752.23 MB LDB: TIME 95.1431 LOAD: AVG 0.323392 MAX 0.340883 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3752.23 MB LDB: ============== END OF LOAD BALANCING =============== 95.1457 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95.1494 WRITING COORDINATES TO DCD FILE equil3.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 -11.4299 -206.03 -176.077 -206.03 413.427 4.65681 -176.077 4.65681 334.356 GPRESSURE: 10000 166.62 -345.368 -219.846 -306.541 317.837 107.726 -58.9902 -61.5754 327.926 PRESSAVG: 10000 3.44875 -60.8878 23.7237 -60.8878 -7.77227 47.2581 23.7237 47.2581 -1.56868 GPRESSAVG: 10000 2.0472 -60.837 23.7588 -61.7791 -6.04594 48.4211 23.8546 47.4792 -1.50952 TIMING: 10000 CPU: 95.8266, 0.00943722/step Wall: 95.8266, 0.00943722/step, 0.235931 hours remaining, 3758.226562 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 1861.4813 10403.1252 6928.7507 92.5332 -81057.4456 978.7809 0.0000 0.0000 24306.1361 -36486.6382 310.7138 -60792.7744 -36328.9396 310.3897 245.4508 270.7945 348238.6731 -1.9641 -1.8361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE equil3.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 348.154 -142.289 -98.347 -142.289 118.111 114.379 -98.347 114.379 -68.1235 GPRESSURE: 10500 299.533 -62.2692 -21.7761 -289.272 109.341 98.7465 -118.191 168.109 5.71256 PRESSAVG: 10500 2.13897 -84.0696 33.9331 -84.0696 -1.65366 28.777 33.9331 28.777 -8.06847 GPRESSAVG: 10500 2.53201 -84.6165 33.3691 -82.9975 -1.78852 28.9096 31.7635 28.2837 -6.25387 TIMING: 10500 CPU: 100.581, 0.00950803/step Wall: 100.581, 0.00950803/step, 0.23638 hours remaining, 3758.226562 MB of memory in use. ENERGY: 10500 1909.7937 10511.9204 6903.7288 97.1029 -80822.3557 718.1000 0.0000 0.0000 24391.6667 -36290.0433 311.8072 -60681.7099 -36150.4145 310.7648 132.7139 138.1957 348694.8085 -2.5277 -1.8368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE equil3.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 -170.082 -414.484 20.6619 -414.484 773.915 94.0902 20.6619 94.0902 648.556 GPRESSURE: 11000 -70.2044 -209.194 -18.978 -479.62 710.772 47.8276 31.1128 181.309 659.697 PRESSAVG: 11000 -10.2298 -28.6405 52.7014 -28.6405 -2.77741 10.8798 52.7014 10.8798 9.77893 GPRESSAVG: 11000 -9.72779 -27.6843 52.8568 -28.4643 -2.55886 10.5673 52.9519 12.5944 9.41011 TIMING: 11000 CPU: 105.314, 0.00946686/step Wall: 105.314, 0.00946686/step, 0.234042 hours remaining, 3758.226562 MB of memory in use. ENERGY: 11000 1900.0056 10392.3401 6966.6407 74.1493 -80730.3175 811.4299 0.0000 0.0000 24163.1459 -36422.6059 308.8859 -60585.7518 -36222.8215 310.4880 417.4627 433.4215 349138.8160 -1.0761 -0.9588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 109.938 LDB: ============== END OF LOAD BALANCING =============== 109.939 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 109.941 LDB: ============= START OF LOAD BALANCING ============== 110.322 LDB: Largest compute 1206 load 0.040078 is 12.4% of average load 0.323262 LDB: Average compute 0.011209 is 3.5% of average load 0.323262 LDB: TIME 110.327 LOAD: AVG 0.323262 MAX 0.355234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3758.23 MB LDB: TIME 110.329 LOAD: AVG 0.323262 MAX 0.355234 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3758.23 MB LDB: TIME 110.336 LOAD: AVG 0.323262 MAX 0.340642 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3758.23 MB LDB: ============== END OF LOAD BALANCING =============== 110.339 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 110.342 WRITING COORDINATES TO DCD FILE equil3.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 90.4872 174.253 215.364 174.253 67.9427 -35.5744 215.364 -35.5744 -231.607 GPRESSURE: 11500 152.812 72.1639 27.599 191.068 27.4165 -140.771 152.185 -138.873 -194.273 PRESSAVG: 11500 -6.45209 -42.7272 0.64229 -42.7272 0.353372 23.1056 0.64229 23.1056 9.42325 GPRESSAVG: 11500 -6.41473 -41.1741 -0.431822 -42.249 0.142446 22.6833 1.15707 23.8877 11.14 TIMING: 11500 CPU: 110.076, 0.00952314/step Wall: 110.076, 0.00952313/step, 0.23411 hours remaining, 3758.226562 MB of memory in use. ENERGY: 11500 1913.3998 10390.1616 6953.3216 90.4065 -80792.3934 702.4216 0.0000 0.0000 24450.7828 -36291.8994 312.5629 -60742.6823 -36009.3112 309.7025 -24.3923 -4.6814 349080.3101 1.1082 1.6226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE equil3.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 12000 TO 310 KELVIN. PRESSURE: 12000 -48.304 99.8301 139.957 99.8301 -158.211 187.487 139.957 187.487 15.3434 GPRESSURE: 12000 -60.3007 25.8686 216.674 254.077 -132.002 206.725 124.963 295.905 16.5521 PRESSAVG: 12000 5.1272 -23.6614 -24.8968 -23.6614 -15.3514 14.4047 -24.8968 14.4047 6.01844 GPRESSAVG: 12000 5.45639 -23.0148 -25.3408 -21.7297 -16.75 14.7048 -25.6072 15.6495 5.37104 TIMING: 12000 CPU: 114.722, 0.00929356/step Wall: 114.722, 0.00929356/step, 0.227176 hours remaining, 3764.226562 MB of memory in use. ENERGY: 12000 1867.5825 10479.4515 6917.9164 79.4907 -80276.3885 386.1870 0.0000 0.0000 24435.9991 -36109.7613 312.3739 -60545.7604 -35859.3100 310.9057 -63.7238 -58.5836 350149.4964 -1.4019 -1.9742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 -274.654 -108.734 7.54223 -108.734 119.111 -47.2442 7.54223 -47.2442 544.004 GPRESSURE: 12500 -86.5954 -78.3921 128.084 62.7034 160.842 -34.4143 -42.405 -31.4431 396.805 PRESSAVG: 12500 -1.44921 -26.6455 10.7448 -26.6455 -6.38936 32.7267 10.7448 32.7267 8.51366 GPRESSAVG: 12500 -1.40035 -26.386 10.4783 -25.9076 -4.1196 33.8478 12.4455 32.2243 8.33895 TIMING: 12500 CPU: 119.911, 0.0103769/step Wall: 119.911, 0.0103769/step, 0.252215 hours remaining, 3764.226562 MB of memory in use. ENERGY: 12500 1898.4152 10495.6268 6897.3840 79.5058 -80663.8931 665.8578 0.0000 0.0000 24099.0435 -36528.0600 308.0665 -60627.1035 -36444.5402 310.8247 129.4871 157.0173 349514.9821 0.2250 0.9397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 125.382 LDB: ============== END OF LOAD BALANCING =============== 125.383 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 125.385 LDB: ============= START OF LOAD BALANCING ============== 125.758 LDB: Largest compute 1294 load 0.041503 is 12.8% of average load 0.324361 LDB: Average compute 0.011234 is 3.5% of average load 0.324361 LDB: TIME 125.762 LOAD: AVG 0.324361 MAX 0.36115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3764.23 MB LDB: TIME 125.765 LOAD: AVG 0.324361 MAX 0.36115 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3764.23 MB LDB: TIME 125.772 LOAD: AVG 0.324361 MAX 0.34193 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3764.23 MB LDB: ============== END OF LOAD BALANCING =============== 125.775 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 125.778 WRITING COORDINATES TO DCD FILE equil3.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 -319.296 -9.34817 442.587 -9.34817 -666.484 40.7565 442.587 40.7565 -735.358 GPRESSURE: 13000 -320.655 -21.5123 664.502 -26.4623 -615.132 -8.35224 351.601 -29.9513 -770.81 PRESSAVG: 13000 7.32399 -47.1639 46.4545 -47.1639 -5.59117 -48.3322 46.4545 -48.3322 3.56862 GPRESSAVG: 13000 7.10146 -45.7798 45.3583 -42.6189 -4.99125 -48.0692 44.837 -51.1282 1.47811 TIMING: 13000 CPU: 124.598, 0.00937392/step Wall: 124.598, 0.00937392/step, 0.226536 hours remaining, 3764.226562 MB of memory in use. ENERGY: 13000 1912.8406 10521.8122 6923.2047 83.4223 -80472.7897 402.4342 0.0000 0.0000 24262.0160 -36367.0597 310.1498 -60629.0756 -36133.5069 310.5060 -573.7129 -568.8657 348456.8579 1.7671 1.1961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE equil3.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 13500 TO 310 KELVIN. PRESSURE: 13500 -313.975 -2.36031 245.357 -2.36031 -173.833 244.922 245.357 244.922 -347.428 GPRESSURE: 13500 -209.905 -125.819 222.159 14.3617 -211.134 163.059 375.124 125.563 -339.751 PRESSAVG: 13500 -20.0202 -71.5428 42.7513 -71.5428 -4.71298 -59.9793 42.7513 -59.9793 0.565822 GPRESSAVG: 13500 -19.3913 -72.2839 42.6387 -72.1466 -2.98795 -60.4728 44.0685 -59.0648 -0.99912 TIMING: 13500 CPU: 129.285, 0.0093735/step Wall: 129.285, 0.0093735/step, 0.225224 hours remaining, 3764.226562 MB of memory in use. ENERGY: 13500 1896.3894 10381.1799 6931.8910 89.8956 -80475.7760 540.6439 0.0000 0.0000 24318.8749 -36316.9013 310.8766 -60635.7763 -36185.7346 310.0347 -278.4118 -253.5964 348007.6044 -8.0558 -7.7928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE equil3.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 14000 TO 310 KELVIN. PRESSURE: 14000 -316.211 164.479 196.961 164.479 19.8849 4.2526 196.961 4.2526 -244.57 GPRESSURE: 14000 -281.976 77.7239 152.778 61.0343 2.66503 102.512 142.431 -41.0627 -200.45 PRESSAVG: 14000 16.0635 -129.169 25.8956 -129.169 10.9814 8.36734 25.8956 8.36734 -6.20396 GPRESSAVG: 14000 16.3162 -127.725 25.5917 -129.341 11.9681 9.20594 26.4998 6.23372 -5.0294 TIMING: 14000 CPU: 134.031, 0.00949196/step Wall: 134.031, 0.00949196/step, 0.226752 hours remaining, 3770.226562 MB of memory in use. ENERGY: 14000 1878.6489 10395.8261 6943.1903 81.7710 -80805.6029 605.5652 0.0000 0.0000 24236.0057 -36664.5956 309.8173 -60900.6014 -36441.7521 310.3538 -180.2986 -159.9203 347317.2730 6.9470 7.7516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 203.701 -236.132 -52.7902 -236.132 458.105 -223.67 -52.7902 -223.67 914.853 GPRESSURE: 14500 338.86 -205.095 94.9644 -64.0177 337.999 -214.417 -59.776 -224.92 965.706 PRESSAVG: 14500 -5.73117 -76.7673 110.527 -76.7673 2.61593 -1.76562 110.527 -1.76562 -4.19276 GPRESSAVG: 14500 -6.67952 -77.6969 109.943 -77.2279 3.28916 0.360468 110.062 -2.57035 -3.36818 TIMING: 14500 CPU: 138.773, 0.00948389/step Wall: 138.773, 0.00948389/step, 0.225242 hours remaining, 3770.226562 MB of memory in use. ENERGY: 14500 1873.2094 10408.3262 6887.9278 84.1499 -80756.4789 731.5091 0.0000 0.0000 24249.3207 -36522.0358 309.9875 -60771.3564 -36339.9179 308.5108 525.5531 547.5218 347661.2265 -2.4360 -2.2528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 140.546 LDB: ============== END OF LOAD BALANCING =============== 140.547 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.549 LDB: ============= START OF LOAD BALANCING ============== 140.934 LDB: Largest compute 3335 load 0.039107 is 12.0% of average load 0.325000 LDB: Average compute 0.011262 is 3.5% of average load 0.325000 LDB: TIME 140.938 LOAD: AVG 0.325 MAX 0.357533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3770.23 MB LDB: TIME 140.94 LOAD: AVG 0.325 MAX 0.357533 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3770.23 MB LDB: TIME 140.945 LOAD: AVG 0.325 MAX 0.342607 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3770.23 MB LDB: ============== END OF LOAD BALANCING =============== 140.948 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.951 WRITING COORDINATES TO DCD FILE equil3.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 15000 TO 310 KELVIN. PRESSURE: 15000 -176.622 -452.474 186.442 -452.474 -381.445 191.412 186.442 191.412 -130.208 GPRESSURE: 15000 -169.579 -363.594 116.881 -584.356 -282.351 126.91 45.9621 -47.3505 -66.6483 PRESSAVG: 15000 1.98953 -78.2455 41.2071 -78.2455 1.91081 -13.1294 41.2071 -13.1294 -1.02372 GPRESSAVG: 15000 2.76781 -76.8997 40.8561 -78.842 2.91668 -14.7431 42.0251 -13.3 -0.650961 TIMING: 15000 CPU: 143.479, 0.00941262/step Wall: 143.479, 0.00941262/step, 0.222242 hours remaining, 3770.226562 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 1909.6069 10389.7985 6936.2310 96.4789 -80777.9901 542.1850 0.0000 0.0000 24517.6632 -36386.0265 313.4178 -60903.6898 -36091.3726 309.8894 -229.4250 -172.8593 348091.7782 0.9589 1.6778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -392.267 -70.6174 137.824 -70.6174 -277.605 261.782 137.824 261.782 365.522 GPRESSURE: 15500 -298.123 53.5285 -39.9757 87.5934 -345.853 221.166 99.2682 309.977 395.774 PRESSAVG: 15500 -6.77041 -69.3899 44.9215 -69.3899 2.1305 14.6059 44.9215 14.6059 -9.55804 GPRESSAVG: 15500 -4.77856 -66.6646 43.8679 -71.0065 1.41405 14.5533 46.6421 16.4931 -7.57104 TIMING: 15500 CPU: 148.143, 0.00932875/step Wall: 148.143, 0.00932875/step, 0.218967 hours remaining, 3776.226562 MB of memory in use. ENERGY: 15500 1911.5789 10599.7592 6948.5243 99.7717 -80548.2172 523.3662 0.0000 0.0000 24046.8159 -36418.4009 307.3988 -60465.2168 -36332.1717 311.3205 -101.4499 -82.7342 347608.6334 -4.7326 -3.6452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE equil3.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 432.327 -184.935 200.981 -184.935 843.592 142.506 200.981 142.506 79.8413 GPRESSURE: 16000 561.997 -215.995 71.1758 -4.37132 746.974 91.021 6.85641 152.579 49.4899 PRESSAVG: 16000 5.02646 -46.8862 27.0281 -46.8862 7.06977 7.11937 27.0281 7.11937 -5.41476 GPRESSAVG: 16000 5.37505 -48.0339 27.6916 -48.748 6.22972 8.59291 27.0805 7.97157 -4.42598 TIMING: 16000 CPU: 152.836, 0.00938494/step Wall: 152.836, 0.00938494/step, 0.218982 hours remaining, 3776.226562 MB of memory in use. ENERGY: 16000 1847.8731 10512.4535 6926.8402 91.8200 -80998.3811 663.7403 0.0000 0.0000 24079.5180 -36876.1360 307.8169 -60955.6540 -36900.3361 311.2979 451.9202 452.8202 347444.2013 2.2272 2.3929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 155.562 LDB: ============== END OF LOAD BALANCING =============== 155.563 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 155.565 LDB: ============= START OF LOAD BALANCING ============== 155.942 LDB: Largest compute 414 load 0.039542 is 12.2% of average load 0.324526 LDB: Average compute 0.011255 is 3.5% of average load 0.324526 LDB: TIME 155.946 LOAD: AVG 0.324526 MAX 0.356676 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3776.23 MB LDB: TIME 155.948 LOAD: AVG 0.324526 MAX 0.356676 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3776.23 MB LDB: TIME 155.953 LOAD: AVG 0.324526 MAX 0.342111 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3776.23 MB LDB: ============== END OF LOAD BALANCING =============== 155.956 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 155.959 WRITING COORDINATES TO DCD FILE equil3.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 -94.7134 -204.253 107.278 -204.253 194.878 -96.9933 107.278 -96.9933 465.972 GPRESSURE: 16500 10.4651 -450.265 112.751 -440.748 200.411 -82.1797 11.9213 -148.249 423.6 PRESSAVG: 16500 0.704682 -17.5363 25.2737 -17.5363 6.26806 -8.29692 25.2737 -8.29692 13.2444 GPRESSAVG: 16500 0.701074 -16.0901 24.4369 -16.5473 5.06734 -7.76871 28.2129 -6.7517 15.5954 TIMING: 16500 CPU: 157.588, 0.00950507/step Wall: 157.588, 0.00950507/step, 0.220465 hours remaining, 3776.226562 MB of memory in use. ENERGY: 16500 1891.4694 10443.9619 6917.6265 84.7454 -80818.7171 540.4873 0.0000 0.0000 24292.6525 -36647.7741 310.5414 -60940.4266 -36325.9740 308.3336 188.7124 211.4919 347141.1570 6.7391 7.1213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 17000 TO 310 KELVIN. PRESSURE: 17000 -650.403 -127.035 -11.0966 -127.035 -343.867 136.092 -11.0966 136.092 -1293.37 GPRESSURE: 17000 -612.235 -76.8937 44.7746 -171.39 -336.147 157.09 20.2449 19.7305 -1198.55 PRESSAVG: 17000 -3.80854 -38.1351 52.4531 -38.1351 18.283 26.3253 52.4531 26.3253 11.5756 GPRESSAVG: 17000 -5.09036 -40.7339 51.9292 -36.4163 19.3363 25.2916 54.4594 24.1916 11.7793 TIMING: 17000 CPU: 162.282, 0.00938725/step Wall: 162.282, 0.00938725/step, 0.216428 hours remaining, 3776.226562 MB of memory in use. ENERGY: 17000 1904.9929 10546.8602 6897.9451 92.8935 -80501.7548 451.3175 0.0000 0.0000 24502.3280 -36105.4175 313.2218 -60607.7455 -35665.8873 309.0245 -762.5458 -715.6446 349500.9275 8.6833 8.6751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE equil3.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 -401.555 -239.635 416.522 -239.635 -654.38 -144.591 416.522 -144.591 -581.497 GPRESSURE: 17500 -374.85 -241.855 297.489 -132.926 -658.161 -68.6802 473.116 -249.518 -515.16 PRESSAVG: 17500 3.69344 61.2868 -8.92212 61.2868 -28.0278 26.9345 -8.92212 26.9345 -1.81331 GPRESSAVG: 17500 5.01186 60.6659 -10.6465 61.763 -26.4133 25.9811 -9.40023 28.1205 -1.4907 TIMING: 17500 CPU: 166.955, 0.00934632/step Wall: 166.955, 0.00934632/step, 0.214187 hours remaining, 3776.226562 MB of memory in use. ENERGY: 17500 1932.6364 10575.6237 6941.2352 107.8896 -80437.1867 349.1701 0.0000 0.0000 24193.1363 -36337.4954 309.2693 -60530.6317 -36235.3994 311.7974 -545.8107 -516.0570 349105.0765 -8.7159 -7.6307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 170.592 LDB: ============== END OF LOAD BALANCING =============== 170.593 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 170.595 LDB: ============= START OF LOAD BALANCING ============== 170.966 LDB: Largest compute 1206 load 0.040663 is 12.5% of average load 0.324241 LDB: Average compute 0.011248 is 3.5% of average load 0.324241 LDB: TIME 170.97 LOAD: AVG 0.324241 MAX 0.356899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3776.23 MB LDB: TIME 170.972 LOAD: AVG 0.324241 MAX 0.356899 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3776.23 MB LDB: TIME 170.977 LOAD: AVG 0.324241 MAX 0.341772 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3776.23 MB LDB: ============== END OF LOAD BALANCING =============== 170.98 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 170.983 WRITING COORDINATES TO DCD FILE equil3.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 -52.9943 -287.392 -82.19 -287.392 -94.4653 109.362 -82.19 109.362 863.898 GPRESSURE: 18000 -79.3203 -45.706 -14.3569 -263.115 -120.584 115.351 -213.788 64.3285 921.479 PRESSAVG: 18000 -0.132128 21.0139 -17.2542 21.0139 9.68551 28.5087 -17.2542 28.5087 -2.03722 GPRESSAVG: 18000 0.816024 21.4141 -17.2147 22.9689 9.63574 27.6272 -18.1119 29.7712 -2.38238 TIMING: 18000 CPU: 171.66, 0.00940935/step Wall: 171.66, 0.00940935/step, 0.214324 hours remaining, 3776.226562 MB of memory in use. ENERGY: 18000 1918.3292 10499.7002 6949.7167 82.9242 -80628.4585 570.9217 0.0000 0.0000 24001.4916 -36605.3748 306.8194 -60606.8665 -36547.0243 311.0415 238.8127 240.5250 349287.2207 2.5054 2.6898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE equil3.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 7.93875 -71.9484 226.105 -71.9484 -331.148 153.944 226.105 153.944 -35.9678 GPRESSURE: 18500 -12.0531 -3.39564 168.15 -195.184 -244.172 308.765 280.99 151.067 -57.71 PRESSAVG: 18500 8.19994 -10.0924 5.50584 -10.0924 -15.9744 24.1383 5.50584 24.1383 1.55464 GPRESSAVG: 18500 9.44514 -10.6157 6.32689 -10.1942 -15.5908 22.7996 5.9454 24.5969 1.65506 TIMING: 18500 CPU: 176.36, 0.00939978/step Wall: 176.36, 0.00939978/step, 0.212801 hours remaining, 3776.226562 MB of memory in use. ENERGY: 18500 1927.5036 10416.1021 6955.8569 86.9383 -80755.4567 571.4110 0.0000 0.0000 24351.2062 -36446.4384 311.2899 -60797.6446 -36195.9795 310.0064 -119.7258 -104.6449 348982.5378 -2.0733 -1.4969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE equil3.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 -395.755 -165.223 21.3068 -165.223 247.608 269.566 21.3068 269.566 -34.5096 GPRESSURE: 19000 -394.937 -295.241 105.337 -182.9 297.128 238.443 150.732 207.597 -86.8536 PRESSAVG: 19000 3.4216 4.35476 15.7926 4.35476 -24.8832 48.0902 15.7926 48.0902 -6.57195 GPRESSAVG: 19000 2.10975 2.44749 15.7103 5.041 -23.8256 49.3505 15.9103 47.5502 -6.31723 TIMING: 19000 CPU: 181.043, 0.00936719/step Wall: 181.043, 0.00936719/step, 0.210762 hours remaining, 3776.226562 MB of memory in use. ENERGY: 19000 1866.5326 10484.9548 6963.4874 87.5881 -80834.7960 668.7656 0.0000 0.0000 24341.8258 -36421.6417 311.1700 -60763.4675 -36304.2708 311.3473 -60.8854 -61.5540 348996.8580 -9.3445 -9.3444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 185.621 LDB: ============== END OF LOAD BALANCING =============== 185.622 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 185.625 LDB: ============= START OF LOAD BALANCING ============== 186 LDB: Largest compute 3210 load 0.039928 is 12.4% of average load 0.323175 LDB: Average compute 0.011220 is 3.5% of average load 0.323175 LDB: TIME 186.004 LOAD: AVG 0.323175 MAX 0.36162 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3776.23 MB LDB: TIME 186.006 LOAD: AVG 0.323175 MAX 0.36162 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3776.23 MB LDB: TIME 186.012 LOAD: AVG 0.323175 MAX 0.340679 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3776.23 MB LDB: ============== END OF LOAD BALANCING =============== 186.015 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 186.018 WRITING COORDINATES TO DCD FILE equil3.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 -15.9983 -95.2728 135.291 -95.2728 -101.724 187.134 135.291 187.134 -255.051 GPRESSURE: 19500 55.0845 -149.385 2.92559 112.407 -58.2624 89.5554 158.913 122.722 -292.9 PRESSAVG: 19500 3.50458 4.17905 26.5647 4.17905 8.84751 10.4394 26.5647 10.4394 8.32759 GPRESSAVG: 19500 4.38553 3.78991 26.31 5.75792 8.44259 11.0303 25.5478 8.99136 6.97375 TIMING: 19500 CPU: 185.773, 0.00945939/step Wall: 185.773, 0.00945939/step, 0.211522 hours remaining, 3776.226562 MB of memory in use. ENERGY: 19500 1892.9767 10504.8754 6917.3582 86.4714 -80838.2613 622.3060 0.0000 0.0000 24288.6688 -36525.6047 310.4905 -60814.2735 -36268.3379 309.7844 -124.2577 -98.6928 346875.1535 6.8932 6.6006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE equil3.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 -99.7481 -224.931 -173.716 -224.931 -634.343 43.7445 -173.716 43.7445 -506.484 GPRESSURE: 20000 -53.8089 -255.307 -172.872 -116.25 -570.656 3.40711 -121.935 12.7033 -518.289 PRESSAVG: 20000 0.401905 8.0272 12.0548 8.0272 -8.0572 -31.905 12.0548 -31.905 -10.7603 GPRESSAVG: 20000 -0.65256 7.87049 10.8748 7.14534 -9.3384 -30.6896 14.4713 -33.3191 -11.6222 TIMING: 20000 CPU: 190.484, 0.00942306/step Wall: 190.484, 0.00942306/step, 0.209401 hours remaining, 3776.226562 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 1883.1574 10500.4431 6957.9101 89.0920 -80605.7584 502.9472 0.0000 0.0000 24159.6541 -36512.5545 308.8413 -60672.2086 -36401.6428 310.0684 -413.5248 -380.9178 347882.8195 -6.1385 -7.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -215.364 218.281 110.897 218.281 185.574 -62.4808 110.897 -62.4808 -460.831 GPRESSURE: 20500 -313.798 240.158 213.212 70.1957 215.095 -175.8 111.344 -68.4752 -383.503 PRESSAVG: 20500 11.5166 -51.7829 -42.8474 -51.7829 0.138124 -3.31077 -42.8474 -3.31077 -1.78396 GPRESSAVG: 20500 12.0558 -50.9058 -42.4199 -53.2653 1.02534 -2.23674 -45.408 -5.46609 -2.00116 TIMING: 20500 CPU: 195.147, 0.00932451/step Wall: 195.147, 0.00932451/step, 0.205916 hours remaining, 3776.226562 MB of memory in use. ENERGY: 20500 1925.0556 10449.4858 6906.3524 86.5217 -80733.6701 659.8202 0.0000 0.0000 24298.4846 -36407.9497 310.6160 -60706.4343 -36231.2929 310.8460 -163.5405 -160.7350 349656.5883 3.2902 3.6933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 200.611 LDB: ============== END OF LOAD BALANCING =============== 200.612 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 200.615 LDB: ============= START OF LOAD BALANCING ============== 200.991 LDB: Largest compute 1206 load 0.040122 is 12.3% of average load 0.325023 LDB: Average compute 0.011273 is 3.5% of average load 0.325023 LDB: TIME 200.995 LOAD: AVG 0.325023 MAX 0.356856 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3776.23 MB LDB: TIME 200.997 LOAD: AVG 0.325023 MAX 0.356856 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3776.23 MB LDB: TIME 201.004 LOAD: AVG 0.325023 MAX 0.342619 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3776.23 MB LDB: ============== END OF LOAD BALANCING =============== 201.007 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 201.01 WRITING COORDINATES TO DCD FILE equil3.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 -197.503 -183.608 120.677 -183.608 192.654 -15.7058 120.677 -15.7058 -179.021 GPRESSURE: 21000 -18.2355 -147.073 92.9794 -235.074 33.1369 11.0684 162.833 1.48807 -51.3203 PRESSAVG: 21000 -6.01999 0.00720833 -27.466 0.00720835 16.1884 -40.235 -27.466 -40.235 1.44805 GPRESSAVG: 21000 -6.33002 1.12912 -27.6244 -1.30735 17.8991 -38.7527 -25.2001 -39.9842 2.30762 TIMING: 21000 CPU: 199.83, 0.0093664/step Wall: 199.83, 0.0093664/step, 0.20554 hours remaining, 3776.226562 MB of memory in use. ENERGY: 21000 1933.2231 10514.3297 6915.8623 87.0945 -81050.0293 609.2352 0.0000 0.0000 24381.1300 -36609.1545 311.6725 -60990.2846 -36358.4593 309.8689 -61.2903 -12.1396 346437.5350 3.8721 4.6256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE equil3.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 219.114 85.2774 329.806 85.2774 56.5429 302.035 329.806 302.035 84.0161 GPRESSURE: 21500 293.521 138.636 288.635 -15.844 -89.277 235.618 384.199 170.555 197.89 PRESSAVG: 21500 -14.678 -7.56523 -43.0528 -7.56523 3.35905 27.7642 -43.0528 27.7642 -11.3594 GPRESSAVG: 21500 -14.6597 -6.66696 -44.3127 -7.74339 3.50989 26.6284 -42.6703 27.8213 -9.22873 TIMING: 21500 CPU: 204.475, 0.00929028/step Wall: 204.475, 0.00929028/step, 0.20258 hours remaining, 3776.226562 MB of memory in use. ENERGY: 21500 1896.8800 10481.4630 6922.1483 97.9490 -80794.9318 656.1640 0.0000 0.0000 24274.1637 -36466.1638 310.3051 -60740.3275 -36254.1173 310.1276 119.8911 134.0448 349136.2098 -7.5595 -6.7928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE equil3.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 -95.5167 -65.2437 93.9249 -65.2437 540.954 -105.718 93.9249 -105.718 -421.898 GPRESSURE: 22000 -39.2339 -36.3851 2.47946 -119.443 602.534 -196.151 9.00697 -69.1854 -384.122 PRESSAVG: 22000 -5.83671 47.1075 27.1844 47.1075 2.83147 -40.6035 27.1844 -40.6035 -5.68896 GPRESSAVG: 22000 -6.64666 46.9256 27.3364 48.9564 3.7243 -40.1545 26.6526 -40.2545 -6.69741 TIMING: 22000 CPU: 209.193, 0.00943515/step Wall: 209.193, 0.00943515/step, 0.204428 hours remaining, 3776.226562 MB of memory in use. ENERGY: 22000 1909.7029 10466.7515 6931.4704 73.1100 -80888.6944 720.4345 0.0000 0.0000 24202.3532 -36584.8717 309.3871 -60787.2249 -36369.2472 310.5830 7.8464 59.7259 346734.6916 -2.8981 -3.2066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 22500 TO 310 KELVIN. PRESSURE: 22500 641.274 69.0022 -103.048 69.0022 154.518 138.924 -103.048 138.924 56.1996 GPRESSURE: 22500 665.605 89.8346 -23.0965 142.933 175.159 66.8093 -230.088 -222.898 25.1505 PRESSAVG: 22500 10.1301 63.7314 -40.4734 63.7314 12.5467 -2.54421 -40.4734 -2.54421 6.11127 GPRESSAVG: 22500 11.0927 63.0895 -40.5182 59.5016 13.1675 -3.21206 -40.0722 -2.34394 6.0194 TIMING: 22500 CPU: 213.901, 0.00941762/step Wall: 213.901, 0.00941762/step, 0.20274 hours remaining, 3782.226562 MB of memory in use. ENERGY: 22500 1971.8004 10395.0270 6906.9012 79.4111 -80873.1693 730.3918 0.0000 0.0000 24112.9019 -36676.7360 308.2436 -60789.6379 -36533.4504 309.8592 283.9972 288.6384 347661.4346 9.5960 10.0932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 215.671 LDB: ============== END OF LOAD BALANCING =============== 215.672 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 215.674 LDB: ============= START OF LOAD BALANCING ============== 216.05 LDB: Largest compute 3338 load 0.039325 is 12.1% of average load 0.325059 LDB: Average compute 0.011289 is 3.5% of average load 0.325059 LDB: TIME 216.054 LOAD: AVG 0.325059 MAX 0.357321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3782.23 MB LDB: TIME 216.057 LOAD: AVG 0.325059 MAX 0.357321 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3782.23 MB LDB: TIME 216.063 LOAD: AVG 0.325059 MAX 0.342612 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3782.23 MB LDB: ============== END OF LOAD BALANCING =============== 216.066 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 216.07 WRITING COORDINATES TO DCD FILE equil3.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 79.142 -45.1658 -85.7887 -45.1658 -256.862 104.619 -85.7887 104.619 194.551 GPRESSURE: 23000 69.0285 -7.39773 -151.827 14.2119 -276.186 2.26386 -195.78 -11.7221 201.299 PRESSAVG: 23000 5.90742 -37.6451 7.3575 -37.6451 -11.5428 -4.46861 7.3575 -4.46861 2.42503 GPRESSAVG: 23000 4.55678 -36.5272 8.64263 -37.2823 -12.2119 -4.73713 5.30617 -3.14801 1.78276 TIMING: 23000 CPU: 218.594, 0.00938508/step Wall: 218.594, 0.00938508/step, 0.200736 hours remaining, 3782.226562 MB of memory in use. ENERGY: 23000 1913.6078 10528.3207 6935.9234 94.5457 -80707.3933 767.0082 0.0000 0.0000 24291.1932 -36176.7943 310.5228 -60467.9875 -35953.7785 310.6912 5.6104 -1.9526 348969.4558 -1.0701 -1.9575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 189.062 -246.238 -297.828 -246.238 712.066 -416.308 -297.828 -416.308 372.011 GPRESSURE: 23500 247.082 -235.246 -292.38 -315.032 750.157 -351.834 -142.823 -424.717 289.073 PRESSAVG: 23500 3.15577 0.0965643 5.89895 0.0965643 7.67357 -40.6213 5.89895 -40.6213 -2.31757 GPRESSAVG: 23500 2.47323 0.203203 5.82082 -0.860776 9.05902 -41.4773 4.90402 -40.3911 -1.96631 TIMING: 23500 CPU: 223.262, 0.00933544/step Wall: 223.262, 0.00933544/step, 0.198378 hours remaining, 3782.226562 MB of memory in use. ENERGY: 23500 1853.3616 10538.6430 6936.3066 94.5625 -80987.4965 923.5766 0.0000 0.0000 24275.8542 -36365.1920 310.3267 -60641.0462 -36208.3609 310.5915 424.3798 428.7704 348238.8323 2.8373 3.1886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE equil3.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 -15.5172 79.8876 -90.1742 79.8876 445.126 -189.432 -90.1742 -189.432 -28.007 GPRESSURE: 24000 121.975 346.913 -157.24 -109.554 412.101 -85.0685 -39.7526 -164.241 -97.967 PRESSAVG: 24000 -4.90412 51.0321 -22.7444 51.0321 5.27099 -17.8621 -22.7444 -17.8621 -9.74635 GPRESSAVG: 24000 -3.89754 52.2591 -24.0857 49.5406 6.93544 -20.239 -22.3357 -15.9773 -8.601 TIMING: 24000 CPU: 227.91, 0.00929699/step Wall: 227.91, 0.00929699/step, 0.19627 hours remaining, 3788.226562 MB of memory in use. ENERGY: 24000 1895.5078 10648.4086 6945.2744 93.9467 -80544.4102 458.8865 0.0000 0.0000 24052.3644 -36450.0218 307.4697 -60502.3862 -36408.1548 311.4897 133.8674 145.3698 348291.3731 -3.1265 -1.8544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 230.609 LDB: ============== END OF LOAD BALANCING =============== 230.61 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 230.613 LDB: ============= START OF LOAD BALANCING ============== 230.985 LDB: Largest compute 1708 load 0.039929 is 12.3% of average load 0.325238 LDB: Average compute 0.011265 is 3.5% of average load 0.325238 LDB: TIME 230.99 LOAD: AVG 0.325238 MAX 0.358198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3788.23 MB LDB: TIME 230.992 LOAD: AVG 0.325238 MAX 0.358198 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3788.23 MB LDB: TIME 230.996 LOAD: AVG 0.325238 MAX 0.342766 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3788.23 MB LDB: ============== END OF LOAD BALANCING =============== 230.999 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 231.002 WRITING COORDINATES TO DCD FILE equil3.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 -304.969 211.39 275.057 211.39 607.232 -41.2673 275.057 -41.2673 608.236 GPRESSURE: 24500 -174.359 66.3377 328.793 78.4218 582.565 -66.4534 241.548 -17.4006 571.473 PRESSAVG: 24500 2.09677 -14.507 14.4197 -14.507 -4.71113 -50.7261 14.4197 -50.7261 12.1142 GPRESSAVG: 24500 0.256046 -13.7952 13.9631 -13.8144 -6.61776 -50.7221 14.5819 -53.8044 12.8132 TIMING: 24500 CPU: 232.576, 0.00933103/step Wall: 232.576, 0.00933103/step, 0.195692 hours remaining, 3788.226562 MB of memory in use. ENERGY: 24500 1903.1493 10555.4810 6893.2579 87.3181 -80860.5144 748.4121 0.0000 0.0000 24256.9349 -36415.9609 310.0848 -60672.8959 -36323.0922 311.6573 303.5000 326.5598 348050.7053 3.1666 2.1505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE equil3.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 -222.355 -142.885 193.133 -142.885 -425.769 -184.698 193.133 -184.698 -407.021 GPRESSURE: 25000 -291.544 -123.321 52.1414 -133.244 -361.264 -78.9242 74.7279 -178.436 -312.451 PRESSAVG: 25000 -7.98964 -62.7739 42.9416 -62.7739 -3.07651 -26.0256 42.9416 -26.0256 8.54422 GPRESSAVG: 25000 -7.88696 -62.8545 43.6218 -63.915 -2.6908 -25.4311 42.3385 -25.6535 7.71704 TIMING: 25000 CPU: 237.254, 0.00935655/step Wall: 237.254, 0.00935655/step, 0.194928 hours remaining, 3788.226562 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 1877.4475 10566.7317 6905.4606 82.6800 -80669.7056 561.2474 0.0000 0.0000 24188.9524 -36487.1860 309.2158 -60676.1384 -36345.5687 311.0830 -351.7151 -321.7529 349007.8530 -0.8406 -0.9536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 64.669 346.307 -363.54 346.307 -424.873 268.807 -363.54 268.807 -236.041 GPRESSURE: 25500 234.606 383.961 -316.676 114.193 -453.356 431.303 -138.539 246.07 -259.149 PRESSAVG: 25500 -3.95996 16.9814 19.8035 16.9814 24.4412 1.62737 19.8035 1.62737 3.02131 GPRESSAVG: 25500 -1.28403 15.7569 20.26 14.9691 23.1162 2.29425 21.5641 0.793166 1.8194 TIMING: 25500 CPU: 241.892, 0.00927591/step Wall: 241.892, 0.00927591/step, 0.19196 hours remaining, 3788.226562 MB of memory in use. ENERGY: 25500 1987.7892 10395.0055 6959.1714 95.9523 -80963.1414 706.0027 0.0000 0.0000 24211.6323 -36607.5879 309.5057 -60819.2203 -36361.3636 309.7054 -198.7486 -159.2997 349040.1940 7.8342 7.8839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 245.502 LDB: ============== END OF LOAD BALANCING =============== 245.504 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.506 LDB: ============= START OF LOAD BALANCING ============== 245.878 LDB: Largest compute 1906 load 0.037884 is 11.7% of average load 0.325161 LDB: Average compute 0.011265 is 3.5% of average load 0.325161 LDB: TIME 245.883 LOAD: AVG 0.325161 MAX 0.353058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3788.23 MB LDB: TIME 245.885 LOAD: AVG 0.325161 MAX 0.353058 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3788.23 MB LDB: TIME 245.889 LOAD: AVG 0.325161 MAX 0.342637 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3788.23 MB LDB: ============== END OF LOAD BALANCING =============== 245.892 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.895 WRITING COORDINATES TO DCD FILE equil3.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 407.347 -174.4 87.463 -174.4 568.449 0.944226 87.463 0.944226 416.112 GPRESSURE: 26000 371.444 -306.183 160.784 -55.6709 690.768 -42.3438 -117.226 -45.4588 398.956 PRESSAVG: 26000 11.2509 14.5627 16.8847 14.5627 -0.889034 -33.9165 16.8847 -33.9165 1.19398 GPRESSAVG: 26000 10.4389 13.5866 17.9371 16.0494 0.301977 -34.1925 18.0238 -33.4471 1.34971 TIMING: 26000 CPU: 246.563, 0.00934305/step Wall: 246.563, 0.00934304/step, 0.192051 hours remaining, 3788.226562 MB of memory in use. ENERGY: 26000 1905.3666 10548.0178 6963.7096 85.0689 -80794.2810 666.9769 0.0000 0.0000 24394.8770 -36230.2642 311.8482 -60625.1411 -36058.4732 310.1019 463.9693 487.0559 348678.7914 3.8519 4.0302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE equil3.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 93.8341 -42.2458 221.495 -42.2458 -53.8858 369.974 221.495 369.974 -654.069 GPRESSURE: 26500 268.373 -278.443 146.214 -10.8025 -204.291 541.685 271.478 261.741 -678.249 PRESSAVG: 26500 13.2644 -26.456 0.191363 -26.456 1.05857 -9.73764 0.191363 -9.73764 -2.95273 GPRESSAVG: 26500 12.7936 -26.6463 -1.74576 -25.4086 0.790983 -8.25742 2.35846 -9.74573 -4.82087 TIMING: 26500 CPU: 251.208, 0.00928926/step Wall: 251.208, 0.00928926/step, 0.189656 hours remaining, 3788.226562 MB of memory in use. ENERGY: 26500 1926.9380 10502.3018 6940.0715 94.8190 -80916.6981 623.2129 0.0000 0.0000 24094.1045 -36735.2505 308.0033 -60829.3550 -36611.6097 310.8871 -204.7070 -204.7224 349420.2309 3.7901 2.9212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE equil3.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 -417.792 -181.875 -197.286 -181.875 -200.127 99.5783 -197.286 99.5783 -352.26 GPRESSURE: 27000 -311.706 -435.125 -143.831 -322.583 -182.777 191.332 -200.329 118.019 -332.199 PRESSAVG: 27000 -0.587221 -22.1277 3.71624 -22.1277 -0.557353 -12.1457 3.71624 -12.1457 -17.8757 GPRESSAVG: 27000 -1.65791 -23.8379 4.43049 -22.6693 -2.11162 -15.5517 4.98739 -11.2919 -16.1596 TIMING: 27000 CPU: 255.886, 0.00935592/step Wall: 255.886, 0.00935592/step, 0.189717 hours remaining, 3788.226562 MB of memory in use. ENERGY: 27000 1908.8341 10564.6088 6908.6410 90.1196 -80804.3358 636.4351 0.0000 0.0000 24126.3138 -36569.3835 308.4151 -60695.6973 -36301.4006 309.6148 -323.3930 -275.5605 350049.9013 -6.3401 -6.6431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 260.464 LDB: ============== END OF LOAD BALANCING =============== 260.465 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 260.467 LDB: ============= START OF LOAD BALANCING ============== 260.845 LDB: Largest compute 1206 load 0.040591 is 12.5% of average load 0.324187 LDB: Average compute 0.011231 is 3.5% of average load 0.324187 LDB: TIME 260.849 LOAD: AVG 0.324187 MAX 0.356998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3788.23 MB LDB: TIME 260.852 LOAD: AVG 0.324187 MAX 0.356998 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3788.23 MB LDB: TIME 260.858 LOAD: AVG 0.324187 MAX 0.341607 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3788.23 MB LDB: ============== END OF LOAD BALANCING =============== 260.861 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 260.865 WRITING COORDINATES TO DCD FILE equil3.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 905.844 178.581 -347.169 178.581 476.662 -175.273 -347.169 -175.273 577.677 GPRESSURE: 27500 943.749 226.071 -295.705 163.258 547.315 -70.3176 -230.995 -194.719 581.201 PRESSAVG: 27500 -14.4912 -32.8633 -24.7012 -32.8633 0.938213 -15.4337 -24.7012 -15.4337 -1.79657 GPRESSAVG: 27500 -14.5693 -33.2217 -24.5 -31.8351 0.563432 -13.868 -25.1249 -15.3076 -1.16307 TIMING: 27500 CPU: 260.615, 0.00945902/step Wall: 260.615, 0.00945902/step, 0.190494 hours remaining, 3788.226562 MB of memory in use. ENERGY: 27500 1880.3598 10640.0313 6905.3073 93.7236 -81374.8239 915.2476 0.0000 0.0000 24221.9848 -36718.1696 309.6381 -60940.1544 -36481.7845 309.7149 653.3940 690.7549 348652.1088 -5.1165 -5.0563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE equil3.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 -216.288 153.287 43.5934 153.287 457.741 39.6267 43.5934 39.6267 46.2049 GPRESSURE: 28000 -139.944 209.724 20.1878 129.67 344.869 49.5163 -41.5232 -136.85 144.502 PRESSAVG: 28000 -7.64373 -4.58771 18.6748 -4.58771 17.9085 -18.4541 18.6748 -18.4541 -7.68714 GPRESSAVG: 28000 -6.148 -5.63315 18.3927 -3.9575 17.8754 -17.6352 16.7832 -19.2149 -8.96945 TIMING: 28000 CPU: 265.275, 0.00931811/step Wall: 265.275, 0.00931811/step, 0.186362 hours remaining, 3788.226562 MB of memory in use. ENERGY: 28000 1914.2495 10475.9065 6924.2380 88.8923 -81414.6954 1015.6542 0.0000 0.0000 24526.4610 -36469.2939 313.5303 -60995.7549 -36195.1275 309.1948 95.8857 116.4758 348919.6023 0.8592 0.9193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 28500 TO 310 KELVIN. PRESSURE: 28500 -82.7701 -487.748 151.659 -487.748 206.876 77.4675 151.659 77.4675 -211.633 GPRESSURE: 28500 -78.0127 -381.686 222.75 -417.202 151.419 -51.4094 341.743 121.82 -162.939 PRESSAVG: 28500 -3.93353 8.03074 90.6895 8.03074 5.26206 -16.8175 90.6895 -16.8175 4.70688 GPRESSAVG: 28500 -2.74137 8.73562 90.8537 7.99509 4.07642 -17.2524 89.9792 -15.4349 4.25974 TIMING: 28500 CPU: 269.915, 0.0092807/step Wall: 269.915, 0.0092807/step, 0.184325 hours remaining, 3788.226562 MB of memory in use. ENERGY: 28500 1959.7465 10469.6296 6918.9591 91.5094 -80789.3294 601.4414 0.0000 0.0000 24203.6785 -36544.3648 309.4040 -60748.0434 -36408.0884 310.2327 -29.1758 -29.8442 350048.4339 2.0118 1.8649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 275.419 LDB: ============== END OF LOAD BALANCING =============== 275.42 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 275.423 LDB: ============= START OF LOAD BALANCING ============== 275.796 LDB: Largest compute 1206 load 0.039179 is 12.1% of average load 0.323862 LDB: Average compute 0.011248 is 3.5% of average load 0.323862 LDB: TIME 275.8 LOAD: AVG 0.323862 MAX 0.35998 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3788.23 MB LDB: TIME 275.803 LOAD: AVG 0.323862 MAX 0.35998 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3788.23 MB LDB: TIME 275.807 LOAD: AVG 0.323862 MAX 0.341175 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3788.23 MB LDB: ============== END OF LOAD BALANCING =============== 275.81 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 275.813 WRITING COORDINATES TO DCD FILE equil3.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 291.166 -172.726 -50.9057 -172.726 392.741 -45.5343 -50.9057 -45.5343 69.6535 GPRESSURE: 29000 218.493 4.61179 -72.5289 -86.5375 560.624 -15.575 -72.0573 1.75882 46.41 PRESSAVG: 29000 17.1388 -75.2313 17.3809 -75.2313 -2.95402 25.8013 17.3809 25.8013 8.25056 GPRESSAVG: 29000 15.878 -76.0373 15.5024 -76.3686 0.1523 28.9635 19.2746 23.8246 9.14212 TIMING: 29000 CPU: 274.631, 0.00943195/step Wall: 274.631, 0.00943194/step, 0.186019 hours remaining, 3788.226562 MB of memory in use. ENERGY: 29000 1887.4873 10502.2453 7018.9987 93.4048 -81101.4263 776.3365 0.0000 0.0000 24326.9342 -36496.0195 310.9797 -60822.9536 -36252.8235 309.4882 251.1869 275.1757 348772.0422 7.4784 8.3908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE equil3.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 29500 TO 310 KELVIN. PRESSURE: 29500 195.096 -1.80535 195.163 -1.80535 296.187 -41.1035 195.163 -41.1035 -355.798 GPRESSURE: 29500 228.18 -79.1637 4.27592 198.306 345.15 52.2618 162.473 -34.3053 -404.722 PRESSAVG: 29500 7.97994 -38.4906 5.93277 -38.4906 -3.05833 4.18333 5.93277 4.18333 6.07548 GPRESSAVG: 29500 8.87155 -36.9773 6.46785 -37.8488 -3.6369 4.86116 4.89797 2.6004 5.22721 TIMING: 29500 CPU: 279.315, 0.00936867/step Wall: 279.315, 0.00936867/step, 0.18347 hours remaining, 3794.226562 MB of memory in use. ENERGY: 29500 1935.3912 10528.5915 6918.9538 85.7911 -80898.7944 628.3219 0.0000 0.0000 24132.7784 -36668.9664 308.4977 -60801.7449 -36671.3560 311.0623 45.1614 56.2028 349743.0288 3.6657 3.4873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 880.504 -226.428 -49.066 -226.428 449.538 -8.34042 -49.066 -8.34042 410.595 GPRESSURE: 30000 749.045 -260.738 -53.5849 -186.478 548.551 -8.32023 -58.9464 43.3598 564.252 PRESSAVG: 30000 1.17614 21.0606 -34.5108 21.0606 5.07596 -46.5949 -34.5108 -46.5949 -3.53909 GPRESSAVG: 30000 2.29003 21.1167 -35.4442 20.1792 3.72668 -45.7262 -32.8922 -48.9288 -2.20022 TIMING: 30000 CPU: 284.181, 0.00973193/step Wall: 284.181, 0.00973192/step, 0.189232 hours remaining, 3794.226562 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 1834.4941 10413.6375 6968.1252 93.4171 -80491.0164 674.4103 0.0000 0.0000 24265.9631 -36240.9690 310.2003 -60506.9321 -35972.8468 308.8920 580.2124 620.6161 349648.5143 0.9043 1.2722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE equil3.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 366.771 -90.6516 189.09 -90.6516 377.916 97.8368 189.09 97.8368 323.526 GPRESSURE: 30500 524.418 -46.3597 210.535 -130.286 349.234 71.7716 68.4654 46.637 224.09 PRESSAVG: 30500 15.8583 -25.6821 27.4445 -25.6821 -12.8388 -7.85101 27.4445 -7.85101 2.03914 GPRESSAVG: 30500 16.3286 -27.5337 26.794 -23.1489 -14.4858 -7.73651 27.1352 -8.66132 1.77062 TIMING: 30500 CPU: 288.918, 0.00947367/step Wall: 288.918, 0.00947367/step, 0.182894 hours remaining, 3794.226562 MB of memory in use. ENERGY: 30500 1852.9303 10403.4339 6929.7881 99.5418 -80803.5390 718.6613 0.0000 0.0000 24228.5700 -36570.6135 309.7222 -60799.1835 -36460.8003 310.6135 356.0711 365.9140 347272.6373 1.6862 1.2045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 290.689 LDB: ============== END OF LOAD BALANCING =============== 290.69 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 290.693 LDB: ============= START OF LOAD BALANCING ============== 291.07 LDB: Largest compute 3335 load 0.040396 is 12.4% of average load 0.325665 LDB: Average compute 0.011299 is 3.5% of average load 0.325665 LDB: TIME 291.074 LOAD: AVG 0.325665 MAX 0.354726 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 291.077 LOAD: AVG 0.325665 MAX 0.354726 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 291.081 LOAD: AVG 0.325665 MAX 0.343235 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 291.083 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 291.087 WRITING COORDINATES TO DCD FILE equil3.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 -243.849 268.791 188.143 268.791 107.981 -71.7768 188.143 -71.7768 -5.99662 GPRESSURE: 31000 -132.849 0.116136 56.4365 272.093 98.4437 -245.33 202.399 183.712 -139.782 PRESSAVG: 31000 -0.366762 -45.4899 -14.5662 -45.4899 -4.1634 -26.8454 -14.5662 -26.8454 -7.97493 GPRESSAVG: 31000 0.259319 -47.8601 -12.9003 -44.7029 -4.94963 -27.0468 -15.4677 -25.3669 -8.16317 TIMING: 31000 CPU: 293.662, 0.00948771/step Wall: 293.662, 0.00948771/step, 0.181848 hours remaining, 3794.226562 MB of memory in use. ENERGY: 31000 1891.4792 10674.5303 6967.4263 102.3648 -80742.5994 427.9754 0.0000 0.0000 24205.3884 -36473.4350 309.4259 -60678.8234 -36342.2832 310.7252 -47.2882 -58.0624 348305.4263 -4.1684 -4.2845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE equil3.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 -635.932 -175.153 -330.985 -175.153 -271.2 669.075 -330.985 669.075 -34.5972 GPRESSURE: 31500 -771.979 -158.082 -254.124 -212.228 -66.4471 683.272 -411.306 499.154 -82.6628 PRESSAVG: 31500 4.72531 -27.1864 27.493 -27.1864 5.7509 7.13131 27.493 7.13131 -1.50099 GPRESSAVG: 31500 5.45005 -26.1184 26.785 -25.937 6.05361 8.36491 28.0745 6.19765 -0.99941 TIMING: 31500 CPU: 298.388, 0.00945158/step Wall: 298.388, 0.00945158/step, 0.179843 hours remaining, 3794.226562 MB of memory in use. ENERGY: 31500 1887.8711 10595.3079 6924.3006 84.6080 -80981.1659 687.5760 0.0000 0.0000 24393.4182 -36408.0840 311.8296 -60801.5022 -36207.7228 310.7431 -313.9097 -307.0297 349065.7976 2.9917 3.5014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE equil3.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 -407.423 -19.9876 -189.193 -19.9876 361.638 38.8182 -189.193 38.8182 567.069 GPRESSURE: 32000 -337.256 -37.1382 -190.135 47.6072 410.802 109.707 -323.709 -160.765 504.761 PRESSAVG: 32000 -3.0243 -21.1471 25.2134 -21.1471 5.39312 -6.76628 25.2134 -6.76628 -2.5297 GPRESSAVG: 32000 -2.13703 -20.161 25.8863 -19.8962 6.62806 -6.06496 25.757 -6.07559 -3.12986 TIMING: 32000 CPU: 303.155, 0.00953539/step Wall: 303.155, 0.00953539/step, 0.180113 hours remaining, 3794.226562 MB of memory in use. ENERGY: 32000 1906.2605 10427.3419 6960.1858 90.1985 -80917.7928 676.6268 0.0000 0.0000 24266.2158 -36590.9634 310.2035 -60857.1792 -36458.7082 309.8555 173.7612 192.7692 348957.4674 -0.0536 0.4537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 305.866 LDB: ============== END OF LOAD BALANCING =============== 305.867 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 305.87 LDB: ============= START OF LOAD BALANCING ============== 306.246 LDB: Largest compute 1294 load 0.040575 is 12.5% of average load 0.324073 LDB: Average compute 0.011243 is 3.5% of average load 0.324073 LDB: TIME 306.25 LOAD: AVG 0.324073 MAX 0.357213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 306.253 LOAD: AVG 0.324073 MAX 0.357213 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 306.258 LOAD: AVG 0.324073 MAX 0.341571 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 306.261 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 306.266 WRITING COORDINATES TO DCD FILE equil3.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 -84.6661 -248.13 -62.6816 -248.13 -321.59 -68.2934 -62.6816 -68.2934 -87.05 GPRESSURE: 32500 -144.492 -299.335 -145.276 -132.362 -266.143 -84.2624 -14.0176 75.4623 -19.6851 PRESSAVG: 32500 -2.33723 -55.7063 -97.9496 -55.7063 19.0113 -34.8145 -97.9496 -34.8145 5.50849 GPRESSAVG: 32500 -1.90075 -57.9587 -99.452 -57.1353 16.9144 -34.4796 -97.3722 -34.7227 5.05401 TIMING: 32500 CPU: 307.885, 0.00945976/step Wall: 307.885, 0.00945976/step, 0.177371 hours remaining, 3794.226562 MB of memory in use. ENERGY: 32500 1976.3082 10405.9480 6902.1295 93.4371 -80696.1247 561.3472 0.0000 0.0000 24314.0654 -36442.8894 310.8152 -60756.9548 -36285.4737 310.5303 -164.4353 -143.4401 349146.9158 7.3942 6.6892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE equil3.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 33000 TO 310 KELVIN. PRESSURE: 33000 715.774 255.972 -15.6854 255.972 821.45 -74.1519 -15.6854 -74.1519 311.491 GPRESSURE: 33000 794.026 155.686 47.4519 104.435 733.036 1.85381 58.2169 56.0093 319.272 PRESSAVG: 33000 -15.309 -63.5315 -34.3655 -63.5315 -0.0028774 -55.842 -34.3655 -55.842 0.267749 GPRESSAVG: 33000 -16.8858 -64.1886 -34.0423 -66.161 2.04095 -54.0988 -34.8063 -54.7531 -0.175318 TIMING: 33000 CPU: 312.577, 0.00938329/step Wall: 312.577, 0.00938329/step, 0.174633 hours remaining, 3794.226562 MB of memory in use. ENERGY: 33000 1909.9370 10629.6124 6981.3322 94.2353 -80907.1633 774.2250 0.0000 0.0000 24099.7925 -36418.0289 308.0760 -60517.8214 -36380.0575 310.6965 616.2381 615.4446 347940.6376 -5.0147 -5.0067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -464.233 -177.247 -258.587 -177.247 86.1255 -239.957 -258.587 -239.957 136.914 GPRESSURE: 33500 -358.151 -321.082 -297.095 -273.801 -38.5849 -273.406 -66.932 -126.513 292.495 PRESSAVG: 33500 -4.47725 -24.7386 68.2636 -24.7386 11.3728 -43.4199 68.2636 -43.4199 -2.73634 GPRESSAVG: 33500 -6.54932 -25.2799 67.4074 -25.6988 10.5764 -45.1984 67.6995 -44.5963 -4.27221 TIMING: 33500 CPU: 317.282, 0.00940935/step Wall: 317.282, 0.00940935/step, 0.173812 hours remaining, 3794.226562 MB of memory in use. ENERGY: 33500 1868.5808 10413.2277 6904.6283 98.0791 -80877.5315 688.0312 0.0000 0.0000 24311.2246 -36593.7597 310.7788 -60904.9844 -36427.0445 310.2241 -80.3976 -34.7469 349570.9957 1.3864 -0.0817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 320.929 LDB: ============== END OF LOAD BALANCING =============== 320.93 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 320.932 LDB: ============= START OF LOAD BALANCING ============== 321.308 LDB: Largest compute 1942 load 0.039641 is 12.2% of average load 0.325175 LDB: Average compute 0.011282 is 3.5% of average load 0.325175 LDB: TIME 321.312 LOAD: AVG 0.325175 MAX 0.354184 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 321.315 LOAD: AVG 0.325175 MAX 0.354184 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 321.319 LOAD: AVG 0.325175 MAX 0.342726 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 321.322 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 321.325 WRITING COORDINATES TO DCD FILE equil3.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 -62.0817 74.7873 -175.633 74.7873 -359.049 226.971 -175.633 226.971 287.382 GPRESSURE: 34000 -42.953 60.1749 -154.759 -20.9777 -307.741 327.605 51.2717 28.3821 256.612 PRESSAVG: 34000 -1.82272 -9.39171 -34.3671 -9.39171 -39.4513 15.0026 -34.3671 15.0026 -2.05861 GPRESSAVG: 34000 -2.34187 -10.2292 -32.8816 -9.91996 -37.0008 14.7321 -33.0511 14.9569 -0.0624641 TIMING: 34000 CPU: 322.016, 0.00946942/step Wall: 322.016, 0.00946942/step, 0.173606 hours remaining, 3794.226562 MB of memory in use. ENERGY: 34000 1921.8610 10471.9922 6889.5127 92.1113 -80672.2778 575.7147 0.0000 0.0000 24159.6895 -36561.3963 308.8417 -60721.0858 -36464.1337 309.9127 -44.5828 -31.3607 347687.9151 -14.4442 -13.1351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 -341.236 -182.769 -380.66 -182.769 -627.357 286.958 -380.66 286.958 -783.044 GPRESSURE: 34500 -243.606 -161.415 -370.52 -175.906 -566.217 194.374 -172.852 324.884 -837.663 PRESSAVG: 34500 -6.33779 -34.3488 3.8073 -34.3488 -6.36486 5.89684 3.8073 5.89684 -1.85319 GPRESSAVG: 34500 -4.75689 -34.2184 5.52312 -32.5785 -7.9297 7.03344 3.74419 6.95416 -1.74504 TIMING: 34500 CPU: 326.681, 0.00932894/step Wall: 326.681, 0.00932894/step, 0.169735 hours remaining, 3794.226562 MB of memory in use. ENERGY: 34500 1916.5777 10531.4576 6926.7584 100.8078 -80791.7784 709.5661 0.0000 0.0000 24343.1915 -36263.4193 311.1875 -60606.6108 -36000.9100 310.5976 -583.8791 -549.1621 349116.8577 -4.8519 -4.8105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE equil3.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 -223.497 55.6798 39.5475 55.6798 327.695 200.77 39.5475 200.77 202.225 GPRESSURE: 35000 -170.284 252.606 122.417 135.685 305.17 110.364 57.8925 108.633 245.096 PRESSAVG: 35000 13.5894 -65.6151 33.9315 -65.6151 5.06753 -32.8047 33.9315 -32.8047 0.260065 GPRESSAVG: 35000 12.4765 -65.5726 34.8693 -63.1715 6.57077 -33.9266 35.1644 -31.4094 -0.402406 TIMING: 35000 CPU: 331.339, 0.00931616/step Wall: 331.339, 0.00931616/step, 0.168208 hours remaining, 3794.226562 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 1850.0150 10313.8001 6916.8225 92.1630 -80896.7686 804.7413 0.0000 0.0000 23998.5100 -36920.7167 306.7813 -60919.2267 -36889.4464 310.5931 102.1407 126.6605 347865.7591 6.3057 6.2150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 335.903 LDB: ============== END OF LOAD BALANCING =============== 335.904 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 335.907 LDB: ============= START OF LOAD BALANCING ============== 336.277 LDB: Largest compute 3374 load 0.040550 is 12.5% of average load 0.325529 LDB: Average compute 0.011301 is 3.5% of average load 0.325529 LDB: TIME 336.282 LOAD: AVG 0.325529 MAX 0.362964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 336.284 LOAD: AVG 0.325529 MAX 0.362964 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 336.289 LOAD: AVG 0.325529 MAX 0.343153 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 336.292 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 336.295 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 35500 TO 310 KELVIN. PRESSURE: 35500 -473.74 141.872 -96.9223 141.872 -143.985 6.85164 -96.9223 6.85164 -307.242 GPRESSURE: 35500 -439.515 171.029 -21.285 216.7 -119.049 40.4303 -121.241 74.0591 -300.081 PRESSAVG: 35500 5.00933 -17.9496 -35.0047 -17.9496 14.099 54.6403 -35.0047 54.6403 -4.95816 GPRESSAVG: 35500 4.15228 -16.7015 -35.7563 -16.9351 13.9588 56.8773 -34.1305 54.4303 -3.32803 TIMING: 35500 CPU: 336.046, 0.00941355/step Wall: 336.046, 0.00941355/step, 0.168659 hours remaining, 3794.226562 MB of memory in use. ENERGY: 35500 1930.4618 10400.4512 6895.4231 85.1025 -80652.2138 437.9255 0.0000 0.0000 24360.7078 -36542.1418 311.4114 -60902.8496 -36351.8599 308.1279 -308.3223 -286.2151 348582.6823 4.7167 4.9277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE equil3.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 288.957 189.497 -168.889 189.497 -524.168 -346.338 -168.889 -346.338 -79.5618 GPRESSURE: 36000 379.35 130.734 -55.29 223.568 -435.305 -233.481 -256.291 -230.098 -159.789 PRESSAVG: 36000 3.98804 17.8549 -24.3657 17.8549 11.5127 29.8599 -24.3657 29.8599 -1.94412 GPRESSAVG: 36000 3.87564 15.7511 -26.0058 16.198 10.7267 28.0389 -26.2686 31.8557 -1.72135 TIMING: 36000 CPU: 340.736, 0.00938044/step Wall: 340.736, 0.00938044/step, 0.166763 hours remaining, 3794.226562 MB of memory in use. ENERGY: 36000 1884.9256 10531.3855 6910.3093 103.6780 -80887.0307 599.2343 0.0000 0.0000 24415.2063 -36442.2918 312.1081 -60857.4981 -36217.5723 311.0412 -104.9242 -71.9145 347013.0871 4.5189 4.2937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 36500 TO 310 KELVIN. PRESSURE: 36500 442.269 12.3605 279.524 12.3605 490.544 53.932 279.524 53.932 -3.13217 GPRESSURE: 36500 469.129 -197.009 296.196 56.4558 550.827 63.7884 118.829 79.3884 -22.9298 PRESSAVG: 36500 -22.1745 12.3671 5.07162 12.3671 4.36939 43.2003 5.07162 43.2003 7.861 GPRESSAVG: 36500 -22.4013 13.3451 4.11902 10.8789 5.17728 44.7038 6.28744 42.7065 8.51141 TIMING: 36500 CPU: 345.416, 0.00936093/step Wall: 345.416, 0.00936093/step, 0.165116 hours remaining, 3794.226562 MB of memory in use. ENERGY: 36500 1877.9227 10425.6920 6953.4483 96.0142 -80877.1962 642.0953 0.0000 0.0000 24498.2732 -36383.7505 313.1700 -60882.0237 -36117.3720 310.3237 309.8933 332.3421 349192.9956 -3.3147 -2.9042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 350.904 LDB: ============== END OF LOAD BALANCING =============== 350.905 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 350.908 LDB: ============= START OF LOAD BALANCING ============== 351.28 LDB: Largest compute 3335 load 0.042130 is 13.0% of average load 0.324760 LDB: Average compute 0.011238 is 3.5% of average load 0.324760 LDB: TIME 351.284 LOAD: AVG 0.32476 MAX 0.351697 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 351.287 LOAD: AVG 0.32476 MAX 0.351697 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 351.292 LOAD: AVG 0.32476 MAX 0.342207 PROXIES: TOTAL 1089 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 351.295 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 351.298 WRITING COORDINATES TO DCD FILE equil3.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 720.576 -139.547 85.6158 -139.547 445.009 -15.6666 85.6158 -15.6666 -132.221 GPRESSURE: 37000 608.907 -216.946 111.345 -127.437 532.428 -9.16929 -51.6534 -3.20116 -31.6369 PRESSAVG: 37000 -19.995 63.284 -69.0309 63.284 6.71908 22.9023 -69.0309 22.9023 0.473666 GPRESSAVG: 37000 -20.588 62.3376 -69.4753 63.0781 5.11709 21.994 -69.4121 22.6979 0.682744 TIMING: 37000 CPU: 350.112, 0.00939109/step Wall: 350.112, 0.00939109/step, 0.164344 hours remaining, 3794.226562 MB of memory in use. ENERGY: 37000 1900.5925 10526.6965 6934.2538 90.7031 -81213.5678 944.7521 0.0000 0.0000 24173.3601 -36643.2097 309.0165 -60816.5698 -36510.0413 310.7785 344.4545 369.8993 349563.8275 -4.2674 -4.9294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 254.069 -43.0787 -146.639 -43.0787 222.466 -62.4589 -146.639 -62.4589 -168.934 GPRESSURE: 37500 221.492 -151.144 -21.539 -131.069 166.108 83.6242 -125.977 -5.6003 -60.2137 PRESSAVG: 37500 11.0562 -22.3676 -56.9676 -22.3676 -9.95988 37.277 -56.9676 37.277 4.36165 GPRESSAVG: 37500 8.84668 -23.3134 -55.605 -21.1311 -9.38382 37.3125 -54.6764 36.5909 4.34166 TIMING: 37500 CPU: 354.798, 0.00937271/step Wall: 354.798, 0.00937271/step, 0.162721 hours remaining, 3794.226562 MB of memory in use. ENERGY: 37500 1878.4102 10552.0147 6949.9561 91.9036 -80843.1216 588.5955 0.0000 0.0000 24222.8715 -36559.3700 309.6494 -60782.2415 -36352.0295 309.5161 102.5339 109.1286 348186.8899 1.8193 1.2682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE equil3.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 -473.011 -3.35384 131.109 -3.35384 218.352 -71.6928 131.109 -71.6928 -405.412 GPRESSURE: 38000 -474.129 -161.442 163.558 -87.1735 361.523 -18.5957 263.402 39.4567 -448.173 PRESSAVG: 38000 -2.44357 -46.3135 -20.7668 -46.3135 -3.3813 2.32945 -20.7668 2.32945 1.07167 GPRESSAVG: 38000 -1.02008 -47.7717 -19.6889 -46.7015 -2.37203 1.28496 -22.0286 3.2522 1.79767 TIMING: 38000 CPU: 359.487, 0.00937737/step Wall: 359.487, 0.00937737/step, 0.161499 hours remaining, 3794.226562 MB of memory in use. ENERGY: 38000 1954.8904 10338.1862 6908.2274 92.6915 -80953.5150 817.7471 0.0000 0.0000 24207.7455 -36634.0269 309.4560 -60841.7725 -36465.2124 310.1327 -220.0237 -186.9264 349851.8212 -1.5844 -0.5315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE equil3.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 -627.806 -80.629 -267.355 -80.629 -30.8946 -267.108 -267.355 -267.108 -144.427 GPRESSURE: 38500 -502.062 -135.867 -355.604 -5.34834 -135.072 -260.206 -75.9085 -271.774 -29.2889 PRESSAVG: 38500 -7.86599 -22.5317 1.41441 -22.5317 -4.91816 -23.8092 1.41441 -23.8092 7.10447 GPRESSAVG: 38500 -8.79111 -21.8465 1.47359 -19.8869 -7.29942 -24.3868 0.0398467 -24.3893 9.10411 TIMING: 38500 CPU: 364.191, 0.00940741/step Wall: 364.191, 0.00940741/step, 0.16071 hours remaining, 3794.226562 MB of memory in use. ENERGY: 38500 1945.4006 10426.6424 6917.6105 85.2073 -80593.0085 281.5777 0.0000 0.0000 24238.6879 -36697.8822 309.8516 -60936.5701 -36527.9178 309.3592 -267.7091 -222.1412 347872.0473 -1.8932 -2.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 365.96 LDB: ============== END OF LOAD BALANCING =============== 365.961 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 365.963 LDB: ============= START OF LOAD BALANCING ============== 366.34 LDB: Largest compute 1708 load 0.041682 is 12.8% of average load 0.326016 LDB: Average compute 0.011308 is 3.5% of average load 0.326016 LDB: TIME 366.344 LOAD: AVG 0.326016 MAX 0.357535 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 366.346 LOAD: AVG 0.326016 MAX 0.357535 PROXIES: TOTAL 1089 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 366.351 LOAD: AVG 0.326016 MAX 0.343658 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 366.354 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 366.357 WRITING COORDINATES TO DCD FILE equil3.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 259.961 -93.0605 125.155 -93.0605 610.656 -214.524 125.155 -214.524 197.824 GPRESSURE: 39000 207.278 -133.756 180.271 -222.515 554.176 -315.508 250.482 -286.053 342.138 PRESSAVG: 39000 -13.2677 -42.8595 40.0311 -42.8595 -3.50684 -57.0883 40.0311 -57.0883 -2.15624 GPRESSAVG: 39000 -13.3366 -42.3116 38.4282 -41.4657 -3.87367 -55.1533 41.7661 -57.3059 -1.68501 TIMING: 39000 CPU: 368.908, 0.00943467/step Wall: 368.908, 0.00943467/step, 0.159865 hours remaining, 3794.226562 MB of memory in use. ENERGY: 39000 1873.6624 10406.4195 6914.7951 85.5615 -80999.6276 869.5780 0.0000 0.0000 24007.1687 -36842.4424 306.8920 -60849.6111 -36666.7651 309.4939 356.1468 367.8638 349160.8641 -6.3103 -6.2984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 -702.871 -132.079 62.1071 -132.079 -231.766 -9.61059 62.1071 -9.61059 -365.299 GPRESSURE: 39500 -604.172 -141.55 -69.188 -228.019 -246.354 52.0101 167.892 220.283 -248.748 PRESSAVG: 39500 -13.0731 -19.988 17.7327 -19.988 -22.3894 -30.3711 17.7327 -30.3711 5.24153 GPRESSAVG: 39500 -13.3186 -20.6113 17.698 -21.0099 -22.8379 -28.3226 18.0196 -28.6043 6.48362 TIMING: 39500 CPU: 373.59, 0.00936525/step Wall: 373.59, 0.00936525/step, 0.157388 hours remaining, 3794.226562 MB of memory in use. ENERGY: 39500 1907.3420 10517.1477 6936.7854 92.0367 -81207.3802 782.7629 0.0000 0.0000 24307.2381 -36664.0674 310.7279 -60971.3055 -36534.0884 309.7967 -433.3118 -366.4245 348772.4798 -10.0737 -9.8910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE equil3.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 362.733 152.468 167.167 152.468 549.536 -453.307 167.167 -453.307 344.874 GPRESSURE: 40000 329.845 98.0606 151.736 94.849 566.113 -306.007 86.2157 -223.48 385.894 PRESSAVG: 40000 4.47038 -15.3942 -40.2935 -15.3942 5.06837 -40.8641 -40.2935 -40.8641 2.22312 GPRESSAVG: 40000 3.57788 -17.1917 -37.5906 -17.5321 6.49909 -40.7869 -40.9272 -40.9021 1.29485 TIMING: 40000 CPU: 378.287, 0.00939252/step Wall: 378.287, 0.00939252/step, 0.156542 hours remaining, 3794.226562 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 1893.8140 10530.3369 6922.9536 91.8761 -81177.8409 821.5662 0.0000 0.0000 24142.9287 -36774.3654 308.6275 -60917.2941 -36662.6316 309.2864 419.0478 427.2841 347983.4205 3.9206 3.7906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 380.994 LDB: ============== END OF LOAD BALANCING =============== 380.995 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 380.998 LDB: ============= START OF LOAD BALANCING ============== 381.376 LDB: Largest compute 1906 load 0.041794 is 12.9% of average load 0.323653 LDB: Average compute 0.011230 is 3.5% of average load 0.323653 LDB: TIME 381.38 LOAD: AVG 0.323653 MAX 0.3635 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 381.383 LOAD: AVG 0.323653 MAX 0.3635 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 381.388 LOAD: AVG 0.323653 MAX 0.34112 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 381.391 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 381.394 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 -523.599 -89.9381 -170.228 -89.9381 484.775 -104.388 -170.228 -104.388 214.408 GPRESSURE: 40500 -370.241 -234.852 -265.252 -109.741 456.199 -208.961 -172.548 -13.5709 131.542 PRESSAVG: 40500 -5.57083 -28.8677 -9.59367 -28.8677 -12.1334 -66.0186 -9.59367 -66.0186 -2.27315 GPRESSAVG: 40500 -6.5137 -30.43 -10.7158 -30.1517 -9.77783 -65.8121 -10.4151 -65.7408 -2.79895 TIMING: 40500 CPU: 382.982, 0.00939019/step Wall: 382.982, 0.00939019/step, 0.155199 hours remaining, 3794.226562 MB of memory in use. ENERGY: 40500 1886.0897 10457.1924 6863.6895 101.1895 -80733.0595 684.3234 0.0000 0.0000 24192.1806 -36548.3943 309.2571 -60740.5749 -36319.1550 308.5039 58.5280 72.5002 348488.4761 -6.6591 -6.3635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE equil3.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 -999.105 -19.9893 -386.94 -19.9893 -523.736 -92.582 -386.94 -92.582 -157.481 GPRESSURE: 41000 -856.426 -73.1946 -467.387 -18.51 -543.88 -79.0299 -402.195 -197.034 -294.639 PRESSAVG: 41000 -1.693 3.08249 -46.6327 3.08249 3.97772 -12.9493 -46.6327 -12.9493 -12.4898 GPRESSAVG: 41000 -0.981922 3.43729 -46.2332 2.97592 4.11549 -12.9397 -44.941 -13.6638 -12.6561 TIMING: 41000 CPU: 387.655, 0.00934626/step Wall: 387.655, 0.00934626/step, 0.153175 hours remaining, 3794.226562 MB of memory in use. ENERGY: 41000 1951.9271 10499.2902 6920.6233 101.8119 -80529.7461 532.3186 0.0000 0.0000 23945.4611 -36578.3139 306.1032 -60523.7750 -36479.9004 309.5263 -560.1074 -564.9818 348625.7387 -3.4017 -3.1742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE equil3.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 570.377 -17.8915 -62.6029 -17.8915 638.478 -232.128 -62.6029 -232.128 235.592 GPRESSURE: 41500 545.448 -38.7019 -57.8033 36.1358 553.91 -323.069 -43.3531 -59.9242 418.883 PRESSAVG: 41500 2.24543 7.2661 -43.5777 7.2661 -15.8938 -44.7699 -43.5777 -44.7699 6.69366 GPRESSAVG: 41500 0.788417 6.90006 -44.8495 5.82785 -14.8747 -45.1754 -44.1366 -43.6785 5.78225 TIMING: 41500 CPU: 392.357, 0.00940322/step Wall: 392.357, 0.00940322/step, 0.152802 hours remaining, 3794.226562 MB of memory in use. ENERGY: 41500 1876.5268 10462.9762 6906.5417 97.2441 -80860.5047 718.8511 0.0000 0.0000 24397.3103 -36401.0544 311.8793 -60798.3647 -36262.3047 310.9494 481.4823 506.0804 349073.6997 -2.3182 -2.7680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 395.99 LDB: ============== END OF LOAD BALANCING =============== 395.991 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 395.994 LDB: ============= START OF LOAD BALANCING ============== 396.365 LDB: Largest compute 3382 load 0.040951 is 12.7% of average load 0.323010 LDB: Average compute 0.011201 is 3.5% of average load 0.323010 LDB: TIME 396.369 LOAD: AVG 0.32301 MAX 0.353875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 396.372 LOAD: AVG 0.32301 MAX 0.353875 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 396.377 LOAD: AVG 0.32301 MAX 0.340445 PROXIES: TOTAL 1089 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 396.381 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 396.384 WRITING COORDINATES TO DCD FILE equil3.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 312.026 373.738 114.15 373.738 508.867 -73.9073 114.15 -73.9073 700.618 GPRESSURE: 42000 469.837 285.723 70.1464 169.173 471.016 -51.2424 73.4832 15.23 689.338 PRESSAVG: 42000 -22.2263 44.4126 15.0339 44.4126 15.3332 31.1301 15.0339 31.1301 -7.38967 GPRESSAVG: 42000 -23.6399 46.0956 16.0066 43.6592 16.0035 32.6482 14.5829 28.7388 -6.38021 TIMING: 42000 CPU: 397.066, 0.00941967/step Wall: 397.066, 0.00941967/step, 0.151761 hours remaining, 3794.226562 MB of memory in use. ENERGY: 42000 1869.2652 10433.5054 6958.6292 93.2707 -80668.1491 778.4515 0.0000 0.0000 24278.9723 -36256.0548 310.3666 -60535.0271 -36185.7275 311.8738 507.1701 543.3972 350705.4631 -4.7609 -4.6722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE equil3.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 42500 TO 310 KELVIN. PRESSURE: 42500 369.835 -134.709 -49.1029 -134.709 65.875 -206.282 -49.1029 -206.282 192.866 GPRESSURE: 42500 377.574 -129.151 46.494 -184.697 78.4952 -151.133 110.349 -36.2441 155.374 PRESSAVG: 42500 -13.5009 12.7869 29.2619 12.7869 -3.25149 -10.2633 29.2619 -10.2633 2.79749 GPRESSAVG: 42500 -13.3365 13.2682 31.288 14.6246 -4.45253 -11.0052 27.7666 -10.8833 3.50627 TIMING: 42500 CPU: 401.862, 0.0095918/step Wall: 401.862, 0.0095918/step, 0.153202 hours remaining, 3794.226562 MB of memory in use. ENERGY: 42500 1885.9720 10380.8745 6926.2437 87.9012 -80918.9772 763.9582 0.0000 0.0000 24299.6354 -36574.3921 310.6307 -60874.0275 -36314.0548 309.3396 209.5253 203.8144 348841.1703 -4.6516 -4.7609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 418.52 97.5543 -480.474 97.5543 -108.379 -237.447 -480.474 -237.447 -377.755 GPRESSURE: 43000 268.461 274.012 -346.523 109.586 172.093 -245.082 -303.768 -144.95 -471.399 PRESSAVG: 43000 21.5561 -25.4766 22.457 -25.4766 10.506 -15.5011 22.457 -15.5011 7.79446 GPRESSAVG: 43000 19.3783 -24.9547 21.754 -23.7642 7.87117 -15.1783 22.741 -18.5304 6.47884 TIMING: 43000 CPU: 406.631, 0.00953795/step Wall: 406.631, 0.00953794/step, 0.151017 hours remaining, 3794.226562 MB of memory in use. ENERGY: 43000 1823.2332 10450.0321 6936.4936 101.1777 -80929.0654 820.2077 0.0000 0.0000 24457.0052 -36340.9159 312.6424 -60797.9211 -36165.8686 310.9484 -22.5378 -10.2816 348294.8647 13.2855 11.2428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 411.221 LDB: ============== END OF LOAD BALANCING =============== 411.222 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 411.225 LDB: ============= START OF LOAD BALANCING ============== 411.602 LDB: Largest compute 3382 load 0.039344 is 12.1% of average load 0.324196 LDB: Average compute 0.011247 is 3.5% of average load 0.324196 LDB: TIME 411.607 LOAD: AVG 0.324196 MAX 0.3623 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 411.609 LOAD: AVG 0.324196 MAX 0.3623 PROXIES: TOTAL 1089 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 411.616 LOAD: AVG 0.324196 MAX 0.341681 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 411.619 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 411.622 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 204.865 190.275 -196.514 190.275 272.936 478.761 -196.514 478.761 -6.62534 GPRESSURE: 43500 342.597 -47.9776 -173.727 5.30843 283.016 500.283 -120.431 395.445 17.5316 PRESSAVG: 43500 -9.32748 -38.0444 -3.51356 -38.0444 -4.29271 -51.687 -3.51356 -51.687 -4.13248 GPRESSAVG: 43500 -7.12775 -36.8568 -4.50422 -37.4234 -3.26336 -50.9773 -4.41566 -52.3829 -5.06763 TIMING: 43500 CPU: 411.356, 0.00944887/step Wall: 411.356, 0.00944887/step, 0.148295 hours remaining, 3794.226562 MB of memory in use. ENERGY: 43500 1921.8288 10548.3759 6957.4099 83.4539 -80803.4374 688.9590 0.0000 0.0000 24271.5813 -36331.8286 310.2721 -60603.4100 -36081.3983 310.6344 157.0585 214.3816 348901.8293 -5.9176 -5.1529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE equil3.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 414.667 -196.49 17.182 -196.49 97.3935 58.6539 17.182 58.6539 475.524 GPRESSURE: 44000 436.295 -191.364 153.079 -132.421 80.4863 37.6874 61.6048 66.909 551.99 PRESSAVG: 44000 7.23046 5.83208 -5.00962 5.83208 3.48307 -67.8707 -5.00962 -67.8707 -0.910588 GPRESSAVG: 44000 7.49472 5.91158 -3.81139 7.11464 6.17288 -69.4107 -4.5759 -67.8436 -1.29505 TIMING: 44000 CPU: 416.037, 0.00936342/step Wall: 416.037, 0.00936341/step, 0.145653 hours remaining, 3794.226562 MB of memory in use. ENERGY: 44000 1833.8185 10359.3894 6892.7422 93.8477 -80682.9643 684.8613 0.0000 0.0000 24266.5268 -36551.7783 310.2075 -60818.3051 -36403.4518 311.5624 329.1946 356.2571 348846.8927 3.2676 4.1242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE equil3.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 525.171 314.133 -247.54 314.133 146.115 36.7999 -247.54 36.7999 -755.88 GPRESSURE: 44500 586.696 252.461 -259.164 308.039 59.0119 -87.0789 -55.7864 -4.15298 -630.504 PRESSAVG: 44500 -8.03928 5.05433 -20.1067 5.05433 -4.2963 -27.034 -20.1067 -27.034 -0.65999 GPRESSAVG: 44500 -6.08981 6.20816 -20.406 6.5985 -4.51836 -28.04 -18.7867 -26.5389 -2.12845 TIMING: 44500 CPU: 420.729, 0.00938228/step Wall: 420.729, 0.00938228/step, 0.144643 hours remaining, 3794.226562 MB of memory in use. ENERGY: 44500 1913.3773 10331.0038 6999.5642 83.0641 -80797.7304 683.6797 0.0000 0.0000 24194.4302 -36592.6113 309.2858 -60787.0415 -36462.9393 309.7290 -28.1980 5.0678 348779.5479 -4.3319 -4.2455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 426.263 LDB: ============== END OF LOAD BALANCING =============== 426.264 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 426.267 LDB: ============= START OF LOAD BALANCING ============== 426.648 LDB: Largest compute 546 load 0.040143 is 12.3% of average load 0.325302 LDB: Average compute 0.011251 is 3.5% of average load 0.325302 LDB: TIME 426.652 LOAD: AVG 0.325302 MAX 0.352433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 426.655 LOAD: AVG 0.325302 MAX 0.352433 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 426.66 LOAD: AVG 0.325302 MAX 0.342819 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 426.663 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 426.666 WRITING COORDINATES TO DCD FILE equil3.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 471.539 -17.7459 -149.685 -17.7459 417.056 -10.2245 -149.685 -10.2245 444.868 GPRESSURE: 45000 505.182 -17.5124 -129.848 162.674 364.505 37.6591 -101.392 -166.651 506.303 PRESSAVG: 45000 10.8341 1.81616 35.4526 1.81616 9.22418 -22.7696 35.4526 -22.7696 5.59315 GPRESSAVG: 45000 11.7554 3.46583 35.3703 -0.0445481 7.55981 -23.2918 37.0775 -22.8183 3.69358 TIMING: 45000 CPU: 425.479, 0.0095015/step Wall: 425.479, 0.0095015/step, 0.145162 hours remaining, 3794.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45000 1869.9100 10372.0714 6951.7764 89.6150 -81151.7669 988.1316 0.0000 0.0000 24190.2745 -36689.9879 309.2327 -60880.2625 -36640.6435 310.1799 444.4880 458.6636 348251.1508 8.5505 7.6696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 45500 TO 310 KELVIN. PRESSURE: 45500 -396.889 118.372 -214.268 118.372 -424.779 80.9008 -214.268 80.9008 142.611 GPRESSURE: 45500 -428.837 -43.43 -345.205 -15.9076 -303.314 104.669 -39.0564 97.0092 216.947 PRESSAVG: 45500 24.1165 -37.0863 -32.2454 -37.0863 5.2702 -29.3236 -32.2454 -29.3236 -9.43003 GPRESSAVG: 45500 22.218 -36.5411 -32.5872 -39.709 5.98894 -28.5461 -32.4682 -28.9024 -9.85533 TIMING: 45500 CPU: 430.148, 0.00933687/step Wall: 430.148, 0.00933687/step, 0.14135 hours remaining, 3794.226562 MB of memory in use. ENERGY: 45500 1964.8417 10535.5595 7056.2376 89.8081 -80653.8608 536.8901 0.0000 0.0000 24263.7811 -36206.7426 310.1724 -60470.5237 -35928.4997 309.7064 -226.3523 -171.7348 350073.8587 6.6522 6.1172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE equil3.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 292.867 18.4931 -133.895 18.4931 -251.822 -10.7311 -133.895 -10.7311 -300.436 GPRESSURE: 46000 396.148 109.05 -187.274 44.4917 -222.243 47.0367 -16.405 -84.7727 -272.798 PRESSAVG: 46000 -4.54282 -18.0413 -27.1186 -18.0413 7.50468 10.3046 -27.1186 10.3046 5.80901 GPRESSAVG: 46000 -5.51268 -19.0545 -25.5247 -17.5686 7.99464 11.1917 -25.6328 10.0844 7.0704 TIMING: 46000 CPU: 434.863, 0.00943024/step Wall: 434.863, 0.00943024/step, 0.141454 hours remaining, 3794.226562 MB of memory in use. ENERGY: 46000 1908.2729 10425.7669 6987.6145 89.5079 -80836.3269 714.6557 0.0000 0.0000 24236.6508 -36473.8581 309.8255 -60710.5089 -36301.4954 310.8544 -86.4634 -32.9643 349877.2260 2.9236 3.1841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 145.778 -341.296 -24.2122 -341.296 -511.311 17.9721 -24.2122 17.9721 -843.579 GPRESSURE: 46500 109.916 -364.831 129.728 -386.408 -507.051 20.6508 -88.6586 30.953 -685.033 PRESSAVG: 46500 10.2356 -57.1196 13.6405 -57.1196 4.25347 38.3245 13.6405 38.3245 1.84411 GPRESSAVG: 46500 11.0567 -55.204 12.3716 -59.4881 4.00699 38.2769 12.5427 38.321 1.595 TIMING: 46500 CPU: 439.538, 0.00935047/step Wall: 439.538, 0.00935047/step, 0.138958 hours remaining, 3794.226562 MB of memory in use. ENERGY: 46500 1885.2417 10429.4298 6909.4029 79.9280 -80921.2526 608.2588 0.0000 0.0000 24555.3125 -36453.6788 313.8991 -61008.9913 -36091.5251 309.6959 -403.0372 -360.7225 349064.1076 5.4444 5.5529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 441.309 LDB: ============== END OF LOAD BALANCING =============== 441.31 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 441.313 LDB: ============= START OF LOAD BALANCING ============== 441.687 LDB: Largest compute 1906 load 0.039297 is 12.1% of average load 0.325223 LDB: Average compute 0.011279 is 3.5% of average load 0.325223 LDB: TIME 441.691 LOAD: AVG 0.325223 MAX 0.355198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 441.694 LOAD: AVG 0.325223 MAX 0.355198 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 441.699 LOAD: AVG 0.325223 MAX 0.342833 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 441.701 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 441.705 WRITING COORDINATES TO DCD FILE equil3.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 -140.984 33.8374 367.227 33.8374 -28.5171 -31.6175 367.227 -31.6175 -601.185 GPRESSURE: 47000 -238.146 94.6933 311.312 -23.2555 1.08897 -88.571 391.367 25.6643 -469.895 PRESSAVG: 47000 -12.8647 -35.8135 -6.90603 -35.8135 0.545465 12.7102 -6.90603 12.7102 18.6812 GPRESSAVG: 47000 -13.1488 -33.9285 -8.45457 -36.2138 -1.54603 13.2976 -6.89208 12.7382 18.7628 TIMING: 47000 CPU: 444.239, 0.00940203/step Wall: 444.239, 0.00940203/step, 0.138419 hours remaining, 3794.226562 MB of memory in use. ENERGY: 47000 1943.3479 10510.4470 6929.4496 91.5010 -80589.5996 546.5904 0.0000 0.0000 24321.3755 -36246.8882 310.9086 -60568.2637 -35973.5596 309.0355 -256.8952 -235.6504 349594.9858 2.1207 1.3560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE equil3.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 -140.713 -22.064 58.4516 -22.064 106.919 -231.702 58.4516 -231.702 -193.642 GPRESSURE: 47500 -262.661 -117.04 55.3507 -53.8949 169.834 -16.375 -185.652 -306.352 -58.8242 PRESSAVG: 47500 -2.84016 -17.8083 -10.7986 -17.8083 -17.5479 9.63992 -10.7986 9.63992 -6.39242 GPRESSAVG: 47500 -2.02283 -16.4427 -12.0411 -15.4895 -15.4791 10.9802 -10.77 9.29344 -7.91968 TIMING: 47500 CPU: 448.912, 0.00934514/step Wall: 448.912, 0.00934514/step, 0.136283 hours remaining, 3794.226562 MB of memory in use. ENERGY: 47500 1911.6487 10535.9761 6980.7690 83.3741 -80710.6132 544.2641 0.0000 0.0000 24371.2326 -36283.3487 311.5460 -60654.5813 -36023.0908 310.7729 -75.8121 -50.5504 348109.2301 -8.9268 -8.4739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE equil3.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 81.4284 -120.173 109.044 -120.173 908.215 91.8073 109.044 91.8073 680.497 GPRESSURE: 48000 226.301 -137.303 63.4666 -95.9129 805.106 144.56 155.236 36.8033 711.508 PRESSAVG: 48000 11.4792 11.5975 31.9494 11.5975 6.76717 50.7695 31.9494 50.7695 -3.70055 GPRESSAVG: 48000 12.6792 12.9554 31.3084 11.0507 6.0935 51.2963 31.0586 50.1253 -3.73726 TIMING: 48000 CPU: 453.573, 0.00932188/step Wall: 453.573, 0.00932188/step, 0.134649 hours remaining, 3794.226562 MB of memory in use. ENERGY: 48000 1873.9979 10439.6960 6975.0838 82.4094 -80528.7675 611.8653 0.0000 0.0000 24271.4307 -36274.2844 310.2701 -60545.7151 -36111.3799 310.7567 556.7136 580.9715 348637.8397 4.8486 5.0118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 456.265 LDB: ============== END OF LOAD BALANCING =============== 456.266 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 456.268 LDB: ============= START OF LOAD BALANCING ============== 456.641 LDB: Largest compute 1272 load 0.039818 is 12.3% of average load 0.324282 LDB: Average compute 0.011231 is 3.5% of average load 0.324282 LDB: TIME 456.645 LOAD: AVG 0.324282 MAX 0.350242 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 456.648 LOAD: AVG 0.324282 MAX 0.350242 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 456.651 LOAD: AVG 0.324282 MAX 0.341813 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 456.654 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 456.657 WRITING COORDINATES TO DCD FILE equil3.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 -87.9436 212.198 202.604 212.198 -57.4525 139.179 202.604 139.179 -59.7559 GPRESSURE: 48500 -79.2162 74.0009 93.1204 145.204 34.2857 261.354 358.269 100.33 -41.8421 PRESSAVG: 48500 -3.62327 -45.0244 -49.8445 -45.0244 -2.50155 15.9972 -49.8445 15.9972 -7.29282 GPRESSAVG: 48500 -1.79818 -44.3363 -48.0156 -46.777 -3.36501 15.8431 -48.9612 14.1698 -6.39072 TIMING: 48500 CPU: 458.244, 0.00934204/step Wall: 458.244, 0.00934204/step, 0.133643 hours remaining, 3794.226562 MB of memory in use. ENERGY: 48500 1871.0525 10318.7600 6901.2181 82.0795 -81080.6669 913.7415 0.0000 0.0000 24204.5132 -36789.3020 309.4147 -60993.8152 -36663.4010 309.6086 -68.3840 -28.9242 349894.4727 -4.4725 -3.8513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE equil3.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 60.0625 -60.1188 -203.861 -60.1188 -509.307 260.052 -203.861 260.052 70.121 GPRESSURE: 49000 58.0602 -144.069 -57.404 -217.558 -545.702 288.464 -247.989 199.903 131.275 PRESSAVG: 49000 0.702189 2.0282 -38.0865 2.0282 1.44447 28.8597 -38.0865 28.8597 -10.576 GPRESSAVG: 49000 -0.355506 1.38147 -38.0262 1.25203 -0.393637 27.6568 -38.8682 29.4616 -10.2932 TIMING: 49000 CPU: 462.936, 0.00938517/step Wall: 462.936, 0.00938517/step, 0.132957 hours remaining, 3794.226562 MB of memory in use. ENERGY: 49000 1923.9653 10452.5277 6996.4769 93.2188 -81379.6984 827.2800 0.0000 0.0000 24426.0714 -36660.1584 312.2470 -61086.2298 -36416.2250 309.0178 -126.3744 -118.7887 348515.2898 -2.8098 -3.6808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE equil3.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 -448.733 -434.525 298.957 -434.525 -20.7032 -92.7375 298.957 -92.7375 -559.451 GPRESSURE: 49500 -390.86 -280.134 287.156 -320.571 2.59335 -85.1809 53.0045 -96.9347 -488.018 PRESSAVG: 49500 -14.4936 -14.843 -19.4097 -14.843 -2.96935 34.1331 -19.4097 34.1331 -22.9975 GPRESSAVG: 49500 -15.5809 -13.8052 -16.9856 -16.3509 -1.61357 34.1294 -21.814 34.5731 -22.0418 TIMING: 49500 CPU: 467.661, 0.00944869/step Wall: 467.661, 0.00944869/step, 0.132544 hours remaining, 3794.226562 MB of memory in use. ENERGY: 49500 1910.7942 10447.0252 6975.8121 97.1658 -80716.6075 473.3334 0.0000 0.0000 24093.6343 -36718.8424 307.9973 -60812.4767 -36608.5946 309.9425 -342.9625 -292.0946 349639.9329 -13.4868 -13.0787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 471.291 LDB: ============== END OF LOAD BALANCING =============== 471.293 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 471.295 LDB: ============= START OF LOAD BALANCING ============== 471.67 LDB: Largest compute 3168 load 0.039872 is 12.3% of average load 0.325233 LDB: Average compute 0.011264 is 3.5% of average load 0.325233 LDB: TIME 471.674 LOAD: AVG 0.325233 MAX 0.35876 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 471.677 LOAD: AVG 0.325233 MAX 0.35876 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 471.681 LOAD: AVG 0.325233 MAX 0.342793 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 471.684 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 471.688 WRITING COORDINATES TO DCD FILE equil3.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 97.5647 261.859 -155.092 261.859 17.8144 85.2017 -155.092 85.2017 -553.761 GPRESSURE: 50000 69.002 272.186 -117.224 205.445 -91.1283 46.8418 -89.8916 102.677 -498.969 PRESSAVG: 50000 -6.38781 -32.6469 -17.3783 -32.6469 -2.01936 36.1232 -17.3783 36.1232 4.90009 GPRESSAVG: 50000 -5.60941 -30.8935 -16.5156 -31.6887 -0.801538 37.9455 -17.1459 35.1851 5.07902 TIMING: 50000 CPU: 472.37, 0.00941904/step Wall: 472.37, 0.00941904/step, 0.13082 hours remaining, 3794.226562 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 1931.0858 10336.0280 6956.0467 81.2302 -80884.8432 610.0618 0.0000 0.0000 23990.3516 -36980.0391 306.6770 -60970.3907 -36978.3736 309.4659 -146.1273 -173.6985 348570.0133 -1.1690 -0.4440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE equil3.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 -65.8283 327.019 155.597 327.019 -257.882 275.871 155.597 275.871 259.012 GPRESSURE: 50500 -16.8441 455.958 252.558 250.546 -235.737 280.14 61.3754 340.253 221.308 PRESSAVG: 50500 4.60013 -44.3566 -25.191 -44.3566 -13.979 17.5281 -25.191 17.5281 1.61311 GPRESSAVG: 50500 5.09411 -43.9268 -26.1593 -45.1125 -14.5212 19.9668 -26.0789 14.6148 0.778063 TIMING: 50500 CPU: 477.088, 0.00943536/step Wall: 477.088, 0.00943536/step, 0.129736 hours remaining, 3794.226562 MB of memory in use. ENERGY: 50500 1867.7952 10405.7040 6988.0005 82.1438 -80651.3243 473.0888 0.0000 0.0000 24305.6493 -36528.9427 310.7076 -60834.5920 -36298.7765 308.5303 -21.5663 -10.4241 348467.4123 -2.5886 -2.8830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE equil3.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 -199.568 -204.038 130.014 -204.038 299.383 -311.873 130.014 -311.873 494.017 GPRESSURE: 51000 -106.013 -247.597 135.602 -262.346 332.865 -236.589 306.452 -136.034 496.399 PRESSAVG: 51000 -9.24599 -47.3528 -14.3524 -47.3528 3.98198 87.6365 -14.3524 87.6365 -14.0079 GPRESSAVG: 51000 -9.43189 -47.1869 -14.0869 -47.4677 3.10899 87.3846 -14.2513 87.0606 -16.3622 TIMING: 51000 CPU: 481.819, 0.00946301/step Wall: 481.819, 0.00946301/step, 0.128802 hours remaining, 3794.226562 MB of memory in use. ENERGY: 51000 1876.3745 10462.4147 6909.7551 83.1653 -80510.0901 518.8569 0.0000 0.0000 24387.0882 -36272.4354 311.7486 -60659.5236 -36017.9455 310.3069 197.9439 241.0838 348069.9031 -6.4240 -7.5617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 486.426 LDB: ============== END OF LOAD BALANCING =============== 486.427 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 486.429 LDB: ============= START OF LOAD BALANCING ============== 486.808 LDB: Largest compute 3172 load 0.040712 is 12.5% of average load 0.325806 LDB: Average compute 0.011315 is 3.5% of average load 0.325806 LDB: TIME 486.812 LOAD: AVG 0.325806 MAX 0.357525 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.23 MB LDB: TIME 486.815 LOAD: AVG 0.325806 MAX 0.357525 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: TIME 486.821 LOAD: AVG 0.325806 MAX 0.343277 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3794.23 MB LDB: ============== END OF LOAD BALANCING =============== 486.824 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 486.827 WRITING COORDINATES TO DCD FILE equil3.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 -273.434 109.872 -100.758 109.872 -95.9094 216.741 -100.758 216.741 -444.141 GPRESSURE: 51500 -286.547 -9.44765 -254.858 -85.8639 -8.05308 299.516 -206.343 249.266 -420.097 PRESSAVG: 51500 -9.84814 -4.70246 10.8994 -4.70246 -2.17821 56.2818 10.8994 56.2818 13.3962 GPRESSAVG: 51500 -10.0198 -6.01126 10.5808 -4.09644 -2.88668 59.7721 13.7003 55.6891 12.6064 TIMING: 51500 CPU: 486.568, 0.0094975/step Wall: 486.568, 0.0094975/step, 0.127952 hours remaining, 3794.226562 MB of memory in use. ENERGY: 51500 1887.8313 10389.3568 6940.1117 95.2893 -80901.5074 636.5748 0.0000 0.0000 24314.5476 -36637.7959 310.8213 -60952.3435 -36435.4903 310.5739 -271.1613 -238.2324 347171.3597 0.4566 -0.1000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE equil3.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 109.79 148.033 -337.361 148.033 -376.643 182.074 -337.361 182.074 -140.623 GPRESSURE: 52000 110.674 153.438 -380.761 347.437 -381.513 194.955 -272.301 127.428 -114.183 PRESSAVG: 52000 6.14218 7.32261 34.7654 7.32261 6.35517 49.7418 34.7654 49.7418 -1.27155 GPRESSAVG: 52000 6.12027 8.19862 32.4845 6.67149 6.28228 49.5247 33.6049 50.1814 -0.34828 TIMING: 52000 CPU: 491.277, 0.00941739/step Wall: 491.277, 0.00941738/step, 0.125565 hours remaining, 3794.226562 MB of memory in use. ENERGY: 52000 1981.7692 10566.7311 6898.3570 88.7944 -80730.4074 544.6218 0.0000 0.0000 24188.5568 -36461.5770 309.2107 -60650.1338 -36427.7575 311.4755 -135.8253 -128.3407 347782.0042 3.7419 4.0181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE equil3.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 -131.156 19.9093 231.286 19.9093 -130.91 161.951 231.286 161.951 35.7213 GPRESSURE: 52500 -150.913 14.335 347.569 116.492 -22.7961 108.729 -36.6246 -43.8329 84.6751 PRESSAVG: 52500 -1.96324 12.2846 -6.04437 12.2846 8.84231 25.0953 -6.04437 25.0953 -3.20328 GPRESSAVG: 52500 -2.4391 15.499 -6.59223 12.2831 7.63165 22.9333 -6.92867 23.7251 -3.82933 TIMING: 52500 CPU: 495.997, 0.00944083/step Wall: 495.997, 0.00944083/step, 0.124567 hours remaining, 3800.226562 MB of memory in use. ENERGY: 52500 1879.3766 10323.0604 6961.1510 90.3741 -80861.7816 748.3270 0.0000 0.0000 24235.5736 -36623.9189 309.8118 -60859.4925 -36468.6960 310.4091 -75.4483 -29.6779 349193.5454 1.2253 0.4544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 501.489 LDB: ============== END OF LOAD BALANCING =============== 501.49 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 501.493 LDB: ============= START OF LOAD BALANCING ============== 501.866 LDB: Largest compute 828 load 0.040396 is 12.5% of average load 0.323572 LDB: Average compute 0.011228 is 3.5% of average load 0.323572 LDB: TIME 501.87 LOAD: AVG 0.323572 MAX 0.354798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 501.873 LOAD: AVG 0.323572 MAX 0.354798 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 501.878 LOAD: AVG 0.323572 MAX 0.341107 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 501.881 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 501.884 WRITING COORDINATES TO DCD FILE equil3.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 -204.248 -92.61 101.433 -92.61 -323.148 372.525 101.433 372.525 -661.99 GPRESSURE: 53000 -345.867 -101.398 3.90771 -116.788 -75.3729 405.307 173.865 314.298 -722.638 PRESSAVG: 53000 2.05341 0.173345 15.3725 0.173345 17.0215 6.10868 15.3725 6.10868 18.9002 GPRESSAVG: 53000 3.05137 -0.0778366 15.9952 -1.22257 16.7258 6.44969 15.6385 4.88849 18.7537 TIMING: 53000 CPU: 500.702, 0.00940938/step Wall: 500.702, 0.00940938/step, 0.122845 hours remaining, 3800.226562 MB of memory in use. ENERGY: 53000 1906.1829 10419.4622 6888.7257 83.0287 -80918.1626 644.9543 0.0000 0.0000 24214.2560 -36761.5528 309.5393 -60975.8088 -36601.3279 309.7779 -396.4623 -381.2926 349110.1779 12.6584 12.8436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE equil3.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 -563.015 -82.4869 -291.754 -82.4869 419.692 -136.646 -291.754 -136.646 -424.263 GPRESSURE: 53500 -739.512 -149.925 -253.266 57.494 530.296 15.3699 -286.151 -132.349 -326.319 PRESSAVG: 53500 1.93751 -36.0276 -67.8617 -36.0276 14.8728 -1.35523 -67.8617 -1.35523 -16.6717 GPRESSAVG: 53500 1.00934 -37.2867 -66.2763 -34.2873 14.2332 -1.91363 -67.1497 -1.96232 -16.6793 TIMING: 53500 CPU: 505.368, 0.00933166/step Wall: 505.368, 0.00933165/step, 0.120534 hours remaining, 3800.226562 MB of memory in use. ENERGY: 53500 1892.9802 10461.9169 6983.3864 91.3578 -81085.5904 576.5516 0.0000 0.0000 24049.8761 -37029.5213 307.4379 -61079.3975 -36993.5157 308.6665 -189.1954 -178.5118 348657.4700 0.0462 -0.4789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE equil3.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 54000 TO 310 KELVIN. PRESSURE: 54000 -606.478 223.481 56.0034 223.481 196.648 157.827 56.0034 157.827 -238.062 GPRESSURE: 54000 -605.014 181.377 69.24 143.18 172.644 211.238 61.3548 102.837 -235.367 PRESSAVG: 54000 6.29962 -0.740056 -10.585 -0.740056 0.839239 31.7064 -10.585 31.7064 -8.23484 GPRESSAVG: 54000 5.37124 0.667478 -9.91507 -1.84245 0.594589 31.3963 -11.8351 31.646 -7.49466 TIMING: 54000 CPU: 510.037, 0.00933946/step Wall: 510.037, 0.00933946/step, 0.119338 hours remaining, 3800.226562 MB of memory in use. ENERGY: 54000 1962.4666 10432.9281 6949.7630 83.4964 -81038.7233 690.3973 0.0000 0.0000 24146.6472 -36773.0247 308.6750 -60919.6719 -36686.3966 309.3283 -215.9641 -222.5789 348155.3212 -0.3653 -0.5096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 82.6724 -267.269 40.8235 -267.269 14.4832 96.8831 40.8235 96.8831 123.133 GPRESSURE: 54500 -28.692 -263.405 63.1179 73.8689 70.8198 80.3533 228.793 216.696 220.939 PRESSAVG: 54500 -17.2541 -39.9001 -55.9067 -39.9001 7.04936 -21.1868 -55.9067 -21.1868 14.1507 GPRESSAVG: 54500 -15.7592 -39.2374 -55.3338 -40.6691 7.05339 -20.9498 -54.8961 -19.509 13.9741 TIMING: 54500 CPU: 514.706, 0.0093371/step Wall: 514.706, 0.0093371/step, 0.118011 hours remaining, 3800.226562 MB of memory in use. ENERGY: 54500 1921.7778 10383.5464 6902.1124 82.4864 -81024.7526 769.3761 0.0000 0.0000 24406.1220 -36559.3316 311.9920 -60965.4536 -36331.9655 309.4840 73.4296 87.6890 349286.6712 1.3153 1.7561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 516.477 LDB: ============== END OF LOAD BALANCING =============== 516.478 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 516.481 LDB: ============= START OF LOAD BALANCING ============== 516.852 LDB: Largest compute 3209 load 0.042472 is 13.1% of average load 0.323726 LDB: Average compute 0.011244 is 3.5% of average load 0.323726 LDB: TIME 516.856 LOAD: AVG 0.323726 MAX 0.353918 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 516.858 LOAD: AVG 0.323726 MAX 0.353918 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 516.862 LOAD: AVG 0.323726 MAX 0.34127 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 516.865 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 516.868 WRITING COORDINATES TO DCD FILE equil3.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 203.677 -211.359 151.245 -211.359 -73.1311 -24.2036 151.245 -24.2036 522.077 GPRESSURE: 55000 282.907 -236.672 78.1969 -146.23 -81.9505 21.2889 118.864 17.0116 480.432 PRESSAVG: 55000 -6.0461 -13.1497 -7.36467 -13.1497 -20.7181 -28.6382 -7.36467 -28.6382 -4.38684 GPRESSAVG: 55000 -6.32031 -12.7284 -7.34899 -14.9641 -19.929 -28.4863 -7.39795 -29.6366 -3.24989 TIMING: 55000 CPU: 519.436, 0.00946051/step Wall: 519.436, 0.00946051/step, 0.118256 hours remaining, 3800.226562 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 1876.2238 10380.3689 6951.3266 81.8386 -80843.3656 657.6421 0.0000 0.0000 24334.2942 -36561.6714 311.0738 -60895.9656 -36275.8319 309.8066 217.5410 227.1297 349349.1990 -10.3837 -9.8331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 84.6644 382.618 -297.009 382.618 -97.4703 53.0881 -297.009 53.0881 97.2952 GPRESSURE: 55500 148.776 433.229 -260.574 396.083 -95.1623 51.4471 -153.666 -60.0901 86.3608 PRESSAVG: 55500 -0.913928 -68.744 -25.0014 -68.744 -4.35129 -5.01703 -25.0014 -5.01703 -17.4609 GPRESSAVG: 55500 -0.883234 -68.5237 -26.001 -69.0209 -3.90605 -5.33983 -22.7177 -3.19823 -16.1489 TIMING: 55500 CPU: 524.146, 0.00942036/step Wall: 524.146, 0.00942036/step, 0.116446 hours remaining, 3800.226562 MB of memory in use. ENERGY: 55500 1899.4187 10459.4353 6950.9845 86.9128 -80567.3837 474.0893 0.0000 0.0000 24288.6289 -36407.9141 310.4900 -60696.5430 -36321.3072 310.9985 28.1631 46.6581 348088.7341 -7.5754 -6.9794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE equil3.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 328.43 -185.52 -218.781 -185.52 383.67 -35.5915 -218.781 -35.5915 -235.303 GPRESSURE: 56000 406.885 -118.39 -113.849 -296.457 229.987 -91.6131 -140.666 -70.8672 -113.244 PRESSAVG: 56000 2.73033 -20.8811 3.57521 -20.8811 -6.56002 2.00634 3.57521 2.00634 15.3851 GPRESSAVG: 56000 3.43773 -20.1057 2.85661 -21.2026 -8.37895 4.57352 3.12815 2.86574 15.599 TIMING: 56000 CPU: 528.809, 0.00932455/step Wall: 528.809, 0.00932455/step, 0.113967 hours remaining, 3800.226562 MB of memory in use. ENERGY: 56000 1895.2995 10477.6057 6929.6640 100.5428 -81006.0698 689.2859 0.0000 0.0000 24219.2022 -36694.4699 309.6025 -60913.6721 -36652.7392 310.3050 158.9325 174.5428 348024.4381 3.8518 3.5526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 531.509 LDB: ============== END OF LOAD BALANCING =============== 531.51 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 531.513 LDB: ============= START OF LOAD BALANCING ============== 531.885 LDB: Largest compute 3335 load 0.040370 is 12.5% of average load 0.323736 LDB: Average compute 0.011242 is 3.5% of average load 0.323736 LDB: TIME 531.889 LOAD: AVG 0.323736 MAX 0.350014 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 531.891 LOAD: AVG 0.323736 MAX 0.350014 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 531.895 LOAD: AVG 0.323736 MAX 0.341104 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 531.898 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 531.902 WRITING COORDINATES TO DCD FILE equil3.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 -192.348 -190.523 195.532 -190.523 -413.449 250.914 195.532 250.914 -251.266 GPRESSURE: 56500 -127.863 -43.0757 153.767 -141.322 -362.179 186.264 77.1487 244.656 -354.355 PRESSAVG: 56500 12.5205 -72.1703 54.5144 -72.1703 -14.7063 13.8229 54.5144 13.8229 3.17016 GPRESSAVG: 56500 11.7005 -70.9535 52.4874 -72.2422 -14.4565 12.3958 55.1423 16.8953 3.51774 TIMING: 56500 CPU: 533.506, 0.0093955/step Wall: 533.506, 0.0093955/step, 0.113529 hours remaining, 3800.226562 MB of memory in use. ENERGY: 56500 1967.6692 10433.5092 6888.8168 88.7553 -81029.3083 663.2283 0.0000 0.0000 24192.2211 -36795.1085 309.2576 -60987.3296 -36648.1318 309.3124 -285.6875 -281.4655 348724.2862 0.3281 0.2539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE equil3.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 542.657 -145.055 -286.232 -145.055 -93.3117 174.506 -286.232 174.506 -336.808 GPRESSURE: 57000 488.654 -79.7423 -300.476 -190.497 24.6835 123.693 6.73352 139.492 -372.878 PRESSAVG: 57000 5.31839 -50.9689 15.371 -50.9689 -10.021 -63.8579 15.371 -63.8579 16.4933 GPRESSAVG: 57000 3.58237 -53.4147 17.7539 -50.5931 -7.41239 -63.4477 16.7 -66.2838 17.0615 TIMING: 57000 CPU: 538.204, 0.00939497/step Wall: 538.204, 0.00939497/step, 0.112218 hours remaining, 3800.226562 MB of memory in use. ENERGY: 57000 1919.2751 10395.2977 6971.7470 78.7130 -80930.0404 601.9796 0.0000 0.0000 24321.9706 -36641.0575 310.9162 -60963.0281 -36475.4754 309.3230 37.5123 46.8199 348774.7712 3.9302 4.4105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE equil3.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 -408.281 72.8477 128.033 72.8477 -130.18 -256.453 128.033 -256.453 -337.014 GPRESSURE: 57500 -321.066 42.6934 -13.7271 175.132 -48.3014 -131.512 162.812 -208.286 -386.849 PRESSAVG: 57500 -5.89821 -77.6068 -5.29007 -77.6068 -13.6574 8.21506 -5.29007 8.21506 6.63671 GPRESSAVG: 57500 -4.99924 -78.8766 -5.43216 -77.4487 -12.6142 8.76621 -5.08705 7.35185 5.37467 TIMING: 57500 CPU: 542.874, 0.00934113/step Wall: 542.874, 0.00934113/step, 0.110277 hours remaining, 3800.226562 MB of memory in use. ENERGY: 57500 1933.0081 10573.4829 6970.5902 90.4265 -80859.7994 417.9459 0.0000 0.0000 24512.4260 -36361.9198 313.3509 -60874.3458 -36192.3995 310.2402 -291.8248 -252.0720 346645.1472 -4.3063 -4.0796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 546.501 LDB: ============== END OF LOAD BALANCING =============== 546.503 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 546.505 LDB: ============= START OF LOAD BALANCING ============== 546.886 LDB: Largest compute 828 load 0.042124 is 13.0% of average load 0.325267 LDB: Average compute 0.011299 is 3.5% of average load 0.325267 LDB: TIME 546.89 LOAD: AVG 0.325267 MAX 0.365057 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 546.893 LOAD: AVG 0.325267 MAX 0.365057 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 546.898 LOAD: AVG 0.325267 MAX 0.342838 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 546.901 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 546.904 WRITING COORDINATES TO DCD FILE equil3.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 -262.902 121.45 81.2494 121.45 347.796 177.119 81.2494 177.119 91.5207 GPRESSURE: 58000 -325.917 -77.0813 115.236 -19.9351 385.823 171.2 -103.522 -14.7852 90.4668 PRESSAVG: 58000 11.2526 -108.586 49.592 -108.586 13.5252 17.0084 49.592 17.0084 -9.30145 GPRESSAVG: 58000 11.4206 -110.41 50.5734 -109.793 11.6071 16.9928 49.6411 17.6045 -9.06775 TIMING: 58000 CPU: 547.573, 0.00939693/step Wall: 547.573, 0.00939692/step, 0.109631 hours remaining, 3800.226562 MB of memory in use. ENERGY: 58000 1894.4613 10463.3502 6943.1003 103.6178 -80567.6455 640.2907 0.0000 0.0000 24178.4782 -36344.3470 309.0819 -60522.8252 -36196.3131 310.9525 58.8048 50.1240 348323.5257 5.1588 4.6533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 58500 TO 310 KELVIN. PRESSURE: 58500 -66.7647 -59.7667 -34.9689 -59.7667 197.144 131.468 -34.9689 131.468 863.322 GPRESSURE: 58500 6.78867 -109.005 -88.8708 28.4336 310.665 293.964 -64.2839 17.9562 777.931 PRESSAVG: 58500 2.465 -7.39063 24.2085 -7.39063 5.18551 -4.54554 24.2085 -4.54554 -16.5236 GPRESSAVG: 58500 3.04059 -6.33639 25.8186 -7.96221 2.82952 -4.20165 22.4894 -2.74747 -15.5504 TIMING: 58500 CPU: 552.235, 0.00932448/step Wall: 552.235, 0.00932448/step, 0.107491 hours remaining, 3800.226562 MB of memory in use. ENERGY: 58500 1902.7480 10378.0520 6938.8441 91.0929 -80834.3615 737.9971 0.0000 0.0000 24171.9317 -36613.6957 308.9982 -60785.6274 -36531.4589 310.7008 331.2338 365.1283 349344.0471 -2.9577 -3.2268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE equil3.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 467.397 -34.3759 151.739 -34.3759 134.291 189.344 151.739 189.344 349.285 GPRESSURE: 59000 556.171 -184.571 170.654 -117.579 53.3989 216.066 87.8641 13.056 451.456 PRESSAVG: 59000 0.000398285 -4.78486 -21.9025 -4.78486 11.0709 62.1272 -21.9025 62.1272 16.0363 GPRESSAVG: 59000 0.883018 -4.58848 -21.2146 -4.44501 11.1172 63.7259 -21.7014 62.0072 15.5363 TIMING: 59000 CPU: 556.95, 0.0094298/step Wall: 556.95, 0.0094298/step, 0.107395 hours remaining, 3800.226562 MB of memory in use. ENERGY: 59000 1890.6372 10473.1313 6848.4467 87.5496 -80557.8667 541.2052 0.0000 0.0000 24410.8464 -36306.0502 312.0523 -60716.8967 -36008.8429 310.5133 316.9909 353.6750 348691.9905 9.0359 9.1789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 561.513 LDB: ============== END OF LOAD BALANCING =============== 561.514 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 561.516 LDB: ============= START OF LOAD BALANCING ============== 561.893 LDB: Largest compute 1048 load 0.041485 is 12.8% of average load 0.324625 LDB: Average compute 0.011272 is 3.5% of average load 0.324625 LDB: TIME 561.898 LOAD: AVG 0.324625 MAX 0.359973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 561.9 LOAD: AVG 0.324625 MAX 0.359973 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 561.906 LOAD: AVG 0.324625 MAX 0.34214 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 561.909 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 561.913 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 142.127 -387.462 63.8679 -387.462 -177.437 58.8484 63.8679 58.8484 -9.43402 GPRESSURE: 59500 128.217 -196.73 169.798 -239.444 -218.108 87.619 -108.996 59.7329 112.806 PRESSAVG: 59500 0.311273 23.3588 -21.1764 23.3588 -15.6935 28.644 -21.1764 28.644 0.812837 GPRESSAVG: 59500 -0.307293 23.3382 -20.7113 24.6081 -15.9749 27.3428 -21.9689 28.6169 0.905716 TIMING: 59500 CPU: 561.659, 0.00941736/step Wall: 561.659, 0.00941736/step, 0.105945 hours remaining, 3800.226562 MB of memory in use. ENERGY: 59500 1897.7761 10573.1682 6911.5016 90.3297 -80823.7718 659.7580 0.0000 0.0000 24397.7776 -36293.4604 311.8853 -60691.2380 -36121.0240 311.2387 -14.9148 7.6380 348764.5180 -4.8565 -5.1255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE equil3.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 425.94 -197.062 75.9528 -197.062 -11.9857 343.774 75.9528 343.774 -374.479 GPRESSURE: 60000 386.07 -295.499 99.3659 -164.958 68.5716 282.417 -46.5387 509.664 -244.254 PRESSAVG: 60000 11.8286 26.3692 -70.6642 26.3692 0.123328 40.2117 -70.6642 40.2117 11.7732 GPRESSAVG: 60000 10.6041 26.1609 -69.2679 25.4006 -0.775682 40.9465 -71.8941 40.2043 12.3166 TIMING: 60000 CPU: 566.346, 0.00937367/step Wall: 566.346, 0.00937367/step, 0.104152 hours remaining, 3800.226562 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 1925.2889 10386.8141 6914.2250 95.1437 -80680.7648 679.4120 0.0000 0.0000 24275.2807 -36404.6005 310.3194 -60679.8811 -36208.7783 310.9633 13.1585 70.1292 349145.3945 7.9084 7.3817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 60500 TO 310 KELVIN. PRESSURE: 60500 -799.709 277.491 107.959 277.491 -775.405 -195.618 107.959 -195.618 -434.762 GPRESSURE: 60500 -670.493 282.435 38.8115 228.051 -804.931 -41.6603 3.31544 -57.5416 -444.736 PRESSAVG: 60500 -1.30034 35.9444 -36.894 35.9444 0.701308 34.26 -36.894 34.26 9.74067 GPRESSAVG: 60500 0.00671682 34.8021 -39.5289 35.655 0.489862 35.3563 -35.6929 33.5627 9.03048 TIMING: 60500 CPU: 571.073, 0.00945429/step Wall: 571.073, 0.00945429/step, 0.103735 hours remaining, 3800.226562 MB of memory in use. ENERGY: 60500 2010.8597 10502.0396 6996.7757 99.6421 -80764.6728 575.4422 0.0000 0.0000 24065.0154 -36514.8982 307.6315 -60579.9137 -36456.8243 310.6196 -669.9587 -640.0529 349634.9818 3.0472 3.1757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 576.565 LDB: ============== END OF LOAD BALANCING =============== 576.566 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 576.569 LDB: ============= START OF LOAD BALANCING ============== 576.951 LDB: Largest compute 3172 load 0.040409 is 12.4% of average load 0.325244 LDB: Average compute 0.011255 is 3.5% of average load 0.325244 LDB: TIME 576.955 LOAD: AVG 0.325244 MAX 0.367973 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 576.958 LOAD: AVG 0.325244 MAX 0.367973 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3800.23 MB LDB: TIME 576.962 LOAD: AVG 0.325244 MAX 0.342861 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 576.965 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 576.968 WRITING COORDINATES TO DCD FILE equil3.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 -42.5535 -163.878 5.22972 -163.878 -300.295 -274.656 5.22972 -274.656 -528.77 GPRESSURE: 61000 19.9525 -30.5827 -115.687 -356.748 -173.838 -173.235 -85.1676 -232.726 -580.643 PRESSAVG: 61000 6.29275 7.7516 -66.68 7.7516 -13.0493 35.9981 -66.68 35.9981 3.59033 GPRESSAVG: 61000 6.14789 5.14463 -68.15 8.71912 -11.0965 37.7034 -64.8483 34.3861 3.69586 TIMING: 61000 CPU: 575.792, 0.00943758/step Wall: 575.792, 0.00943758/step, 0.10224 hours remaining, 3800.226562 MB of memory in use. ENERGY: 61000 1913.2235 10475.2264 7028.2301 91.6156 -80775.9062 553.6165 0.0000 0.0000 24436.0982 -36277.8960 312.3752 -60713.9942 -36060.0766 311.0968 -290.5396 -244.8431 348736.5094 -1.0554 -0.4176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 232.248 -113.418 393.175 -113.418 544.554 231.515 393.175 231.515 409.045 GPRESSURE: 61500 364.295 -113.684 277.641 -136.505 475.062 334.547 163.733 338.039 433.898 PRESSAVG: 61500 9.78636 2.11754 30.4068 2.11754 14.9523 56.9591 30.4068 56.9591 0.393625 GPRESSAVG: 61500 9.45488 3.09512 30.4154 0.458217 15.0821 56.5328 31.6889 55.4409 0.155876 TIMING: 61500 CPU: 580.444, 0.00930443/step Wall: 580.444, 0.00930443/step, 0.0995057 hours remaining, 3800.226562 MB of memory in use. ENERGY: 61500 1918.3113 10508.3965 6962.3148 106.0135 -80996.5217 862.8215 0.0000 0.0000 24122.6756 -36515.9884 308.3686 -60638.6640 -36434.3182 311.6085 395.2827 424.4183 348505.5756 8.3774 8.2309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE equil3.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 -2.30966 -169.824 33.2041 -169.824 432.295 -158.073 33.2041 -158.073 -441.589 GPRESSURE: 62000 35.0038 -35.1447 68.2446 -144.551 408.943 -147.837 -28.633 -154.208 -405.578 PRESSAVG: 62000 9.07654 38.0185 -25.7221 38.0185 -5.92712 1.34796 -25.7221 1.34796 2.04408 GPRESSAVG: 62000 7.78102 37.2661 -25.2764 40.2853 -8.2926 -0.562039 -25.2675 1.30805 1.61254 TIMING: 62000 CPU: 585.109, 0.00933122/step Wall: 585.109, 0.00933122/step, 0.0984962 hours remaining, 3800.226562 MB of memory in use. ENERGY: 62000 1905.0098 10272.5279 6918.7692 89.0949 -81043.1161 773.5891 0.0000 0.0000 24286.5394 -36797.5858 310.4633 -61084.1252 -36591.3722 309.4335 -3.8681 12.7896 347366.8930 1.7312 0.3670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 257.873 192.512 44.4928 192.512 39.7715 93.6094 44.4928 93.6094 1019.5 GPRESSURE: 62500 346.487 -6.89133 43.871 329.199 -5.10984 -56.5046 70.9788 119.498 1106.76 PRESSAVG: 62500 20.6625 5.74732 29.9405 5.74732 5.18963 -6.56077 29.9405 -6.56077 10.7896 GPRESSAVG: 62500 20.668 6.06916 29.1559 4.65625 4.48147 -6.11406 28.7996 -6.60166 9.88733 TIMING: 62500 CPU: 589.786, 0.00935433/step Wall: 589.786, 0.00935433/step, 0.097441 hours remaining, 3800.226562 MB of memory in use. ENERGY: 62500 1832.6945 10479.2573 6907.6880 81.4354 -80651.6411 689.1627 0.0000 0.0000 24227.6831 -36433.7200 309.7109 -60661.4031 -36241.2460 309.3955 439.0467 482.7115 347448.3562 12.2139 11.6789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 591.555 LDB: ============== END OF LOAD BALANCING =============== 591.556 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 591.559 LDB: ============= START OF LOAD BALANCING ============== 591.934 LDB: Largest compute 1972 load 0.039817 is 12.2% of average load 0.325842 LDB: Average compute 0.011286 is 3.5% of average load 0.325842 LDB: TIME 591.939 LOAD: AVG 0.325842 MAX 0.358932 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 591.941 LOAD: AVG 0.325842 MAX 0.358932 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3800.23 MB LDB: TIME 591.946 LOAD: AVG 0.325842 MAX 0.343476 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 591.949 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 591.952 WRITING COORDINATES TO DCD FILE equil3.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 63000 TO 310 KELVIN. PRESSURE: 63000 -333.41 52.6685 178.034 52.6685 -349.602 32.3344 178.034 32.3344 -170.699 GPRESSURE: 63000 -306.347 57.3352 197.67 -155.061 -365.95 154.531 169.966 31.0022 -165.465 PRESSAVG: 63000 -6.72632 28.8018 -28.7283 28.8018 3.26626 -27.1412 -28.7283 -27.1412 -6.37812 GPRESSAVG: 63000 -5.39554 28.076 -28.9754 28.8428 3.25804 -28.0418 -28.5533 -26.5771 -5.77958 TIMING: 63000 CPU: 594.516, 0.00945968/step Wall: 594.516, 0.00945968/step, 0.0972245 hours remaining, 3800.226562 MB of memory in use. ENERGY: 63000 1947.8942 10416.6696 6951.4262 83.3008 -80831.9263 578.9708 0.0000 0.0000 24365.3023 -36488.3623 311.4701 -60853.6647 -36381.9601 310.4432 -284.5705 -279.2540 347545.3074 -3.2794 -2.6390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 63500 TO 310 KELVIN. PRESSURE: 63500 265.275 31.2772 -30.2582 31.2772 -341.823 -56.4941 -30.2582 -56.4941 757.671 GPRESSURE: 63500 252.393 -21.5865 22.1852 81.2884 -212.056 53.2701 -137.306 -79.832 737.416 PRESSAVG: 63500 1.44854 -15.0509 -40.3317 -15.0509 7.66729 -68.3202 -40.3317 -68.3202 -16.3385 GPRESSAVG: 63500 2.3905 -16.345 -39.5793 -13.033 8.19845 -68.4015 -39.6308 -67.3147 -16.0039 TIMING: 63500 CPU: 599.247, 0.00946181/step Wall: 599.247, 0.00946181/step, 0.0959322 hours remaining, 3800.226562 MB of memory in use. ENERGY: 63500 1906.9388 10439.2853 6938.1908 78.8537 -80687.9958 637.2623 0.0000 0.0000 24092.9661 -36594.4988 307.9888 -60687.4648 -36524.8788 310.6476 227.0409 259.2510 348147.8822 -2.4075 -1.8050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE equil3.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 -8.03136 530.184 -115.744 530.184 -190.291 46.2791 -115.744 46.2791 -592.156 GPRESSURE: 64000 -127.387 716.87 -164.595 425.028 -211.286 -6.87352 -19.7352 71.6933 -451.885 PRESSAVG: 64000 14.5293 -15.6008 35.1734 -15.6008 2.97781 7.00142 35.1734 7.00142 -4.23544 GPRESSAVG: 64000 13.3913 -16.4168 35.375 -14.8151 1.40588 6.86227 36.5444 7.0597 -2.25273 TIMING: 64000 CPU: 603.941, 0.00938663/step Wall: 603.941, 0.00938662/step, 0.0938662 hours remaining, 3800.226562 MB of memory in use. ENERGY: 64000 1946.4776 10502.3562 6945.3595 92.4663 -80953.8625 735.4648 0.0000 0.0000 24189.5462 -36542.1919 309.2234 -60731.7381 -36479.3566 309.7360 -263.4927 -263.5191 348183.8479 4.4239 4.1815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 606.646 LDB: ============== END OF LOAD BALANCING =============== 606.647 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 606.65 LDB: ============= START OF LOAD BALANCING ============== 607.026 LDB: Largest compute 938 load 0.039761 is 12.2% of average load 0.325207 LDB: Average compute 0.011276 is 3.5% of average load 0.325207 LDB: TIME 607.03 LOAD: AVG 0.325207 MAX 0.36455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 607.032 LOAD: AVG 0.325207 MAX 0.36455 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3800.23 MB LDB: TIME 607.039 LOAD: AVG 0.325207 MAX 0.342569 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 607.042 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 607.046 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -798.014 -322.328 46.5274 -322.328 -83.8162 -90.1907 46.5274 -90.1907 -315.3 GPRESSURE: 64500 -903.61 -153.305 129.104 -297.656 -13.5715 -148.864 -3.22806 -38.4526 -184.709 PRESSAVG: 64500 1.90091 27.2221 28.9381 27.2221 3.34501 3.0391 28.9381 3.0391 -11.6905 GPRESSAVG: 64500 2.50897 28.6569 26.8522 26.3352 3.8196 3.94305 28.5821 2.69468 -11.0156 TIMING: 64500 CPU: 608.689, 0.00949727/step Wall: 608.689, 0.00949727/step, 0.0936536 hours remaining, 3800.226562 MB of memory in use. ENERGY: 64500 1946.6466 10524.8703 7001.8198 80.1582 -80624.9546 513.9735 0.0000 0.0000 24158.5293 -36398.9569 308.8269 -60557.4862 -36228.2951 310.8203 -399.0433 -367.2970 347141.1813 -2.1482 -1.5623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE equil3.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 402.554 181.101 -123.678 181.101 90.0095 -152.91 -123.678 -152.91 654.845 GPRESSURE: 65000 409.513 105.091 -168.332 328.552 129.858 -168.751 -166.363 -13.2466 654.899 PRESSAVG: 65000 -3.83563 -27.9826 -40.8952 -27.9826 -7.68778 -4.63532 -40.8952 -4.63532 3.10215 GPRESSAVG: 65000 -5.05426 -27.2326 -41.7218 -28.5153 -7.82525 -4.40769 -41.7154 -4.52125 2.81859 TIMING: 65000 CPU: 613.378, 0.00937761/step Wall: 613.378, 0.00937761/step, 0.0911712 hours remaining, 3800.226562 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 1923.9175 10394.4022 6889.3090 75.1572 -80654.9345 670.4709 0.0000 0.0000 24304.0764 -36397.6013 310.6875 -60701.6777 -36255.6003 310.8212 382.4696 398.0898 348065.0092 -2.8071 -3.3536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 443.239 24.4019 24.6865 24.4019 507.256 -181.461 24.6865 -181.461 -126.16 GPRESSURE: 65500 347.688 13.2468 141.265 178.911 488.99 -356.153 24.29 -203.783 -46.5832 PRESSAVG: 65500 -10.5425 -0.698343 0.0585225 -0.698343 -12.0063 -0.398032 0.0585226 -0.398032 -2.2057 GPRESSAVG: 65500 -9.86477 -1.20873 1.62383 -1.73709 -10.5452 1.27461 1.23147 -1.89404 -4.08927 TIMING: 65500 CPU: 618.062, 0.00936761/step Wall: 618.062, 0.00936761/step, 0.0897729 hours remaining, 3800.226562 MB of memory in use. ENERGY: 65500 1962.0556 10444.6995 6954.1041 87.4549 -80691.3974 682.7604 0.0000 0.0000 24104.2833 -36456.0396 308.1334 -60560.3229 -36354.6977 310.4666 274.7782 263.3651 348919.4532 -8.2515 -8.1664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 621.699 LDB: ============== END OF LOAD BALANCING =============== 621.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 621.702 LDB: ============= START OF LOAD BALANCING ============== 622.08 LDB: Largest compute 1184 load 0.043782 is 13.4% of average load 0.325751 LDB: Average compute 0.011275 is 3.5% of average load 0.325751 LDB: TIME 622.084 LOAD: AVG 0.325751 MAX 0.364957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 622.087 LOAD: AVG 0.325751 MAX 0.364957 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 622.091 LOAD: AVG 0.325751 MAX 0.343292 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 622.094 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 622.097 WRITING COORDINATES TO DCD FILE equil3.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 282.444 -15.266 27.7044 -15.266 48.6528 -53.5577 27.7044 -53.5577 9.75716 GPRESSURE: 66000 300.254 31.0217 85.8478 14.7977 79.6883 -91.6991 -238.2 152.606 33.5348 PRESSAVG: 66000 1.00486 1.40026 14.3086 1.40026 -8.6141 38.1123 14.3086 38.1123 20.2503 GPRESSAVG: 66000 0.260348 3.6916 13.7836 0.0405018 -9.02545 36.7505 14.7191 37.0272 20.4786 TIMING: 66000 CPU: 622.786, 0.00944782/step Wall: 622.786, 0.00944782/step, 0.0892294 hours remaining, 3800.226562 MB of memory in use. ENERGY: 66000 1824.6620 10471.0297 6959.1354 94.3176 -80456.3704 429.8851 0.0000 0.0000 24170.2161 -36507.1245 308.9763 -60677.3406 -36322.3737 310.2296 113.6180 137.8256 347977.5760 4.2137 3.9045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 589.963 -214.69 91.4712 -214.69 1.75279 -8.97641 91.4712 -8.97641 833.029 GPRESSURE: 66500 621.331 -31.1768 189.924 -97.9215 38.8385 0.75359 176.494 7.04064 771.567 PRESSAVG: 66500 4.7095 13.9028 31.3601 13.9028 2.47025 17.6713 31.3601 17.6713 15.5375 GPRESSAVG: 66500 4.97234 13.1279 31.5407 15.947 0.128485 17.5442 28.8747 17.3482 16.6403 TIMING: 66500 CPU: 627.479, 0.00938705/step Wall: 627.479, 0.00938705/step, 0.0873517 hours remaining, 3800.226562 MB of memory in use. ENERGY: 66500 1934.9388 10420.6189 6879.3130 85.5442 -80594.1141 695.5814 0.0000 0.0000 24179.8665 -36398.2514 309.0997 -60578.1178 -36350.4977 310.7067 474.9151 477.2455 348191.5636 7.5724 7.2471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE equil3.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 185.641 255.511 -20.6807 255.511 174.721 -157.924 -20.6807 -157.924 -537.986 GPRESSURE: 67000 205.152 329.871 -34.0678 311.033 171.241 -156.417 -244.581 -202.422 -497.415 PRESSAVG: 67000 4.88367 58.9899 15.1556 58.9899 5.91586 -37.4082 15.1556 -37.4082 20.3245 GPRESSAVG: 67000 3.88635 60.5922 13.4588 60.17 8.13799 -37.8401 15.2848 -37.4627 20.8388 TIMING: 67000 CPU: 632.209, 0.00946053/step Wall: 632.209, 0.00946053/step, 0.0867215 hours remaining, 3800.226562 MB of memory in use. ENERGY: 67000 1915.8368 10347.2993 6969.7818 77.3653 -80590.7580 474.7333 0.0000 0.0000 24283.2807 -36522.4608 310.4216 -60805.7415 -36350.0213 310.8943 -59.2081 -40.3406 347324.0977 10.3747 10.9544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 636.799 LDB: ============== END OF LOAD BALANCING =============== 636.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 636.803 LDB: ============= START OF LOAD BALANCING ============== 637.186 LDB: Largest compute 1272 load 0.043055 is 13.2% of average load 0.326366 LDB: Average compute 0.011317 is 3.5% of average load 0.326366 LDB: TIME 637.19 LOAD: AVG 0.326366 MAX 0.355724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 637.193 LOAD: AVG 0.326366 MAX 0.355724 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 637.197 LOAD: AVG 0.326366 MAX 0.344049 PROXIES: TOTAL 1084 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 637.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 637.204 WRITING COORDINATES TO DCD FILE equil3.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 -493.295 -105.586 -209.678 -105.586 -468.293 15.3439 -209.678 15.3439 -255.098 GPRESSURE: 67500 -319.456 58.8648 -275.827 -87.2398 -439.004 46.8287 -362.911 97.3791 -340.77 PRESSAVG: 67500 -8.09588 33.6218 26.5523 33.6218 8.94171 -10.0078 26.5523 -10.0078 8.25101 GPRESSAVG: 67500 -6.50259 32.7856 28.1637 35.2382 9.66561 -10.9328 27.752 -7.55633 7.76892 TIMING: 67500 CPU: 637.584, 0.0107499/step Wall: 637.584, 0.0107499/step, 0.0970476 hours remaining, 3800.226562 MB of memory in use. ENERGY: 67500 1889.1452 10440.8789 6905.8216 81.2326 -80460.3752 426.8441 0.0000 0.0000 24457.8926 -36258.5601 312.6538 -60716.4527 -36027.3646 311.2704 -405.5619 -366.4103 348473.4396 3.0323 3.6440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE equil3.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 -359.517 -53.3251 187.444 -53.3251 154.456 -3.98285 187.444 -3.98285 -100.79 GPRESSURE: 68000 -284.425 8.39435 210.163 14.8212 125.019 68.5256 66.2433 -31.161 -111.858 PRESSAVG: 68000 -2.24509 25.8703 1.32668 25.8703 -15.033 23.6181 1.32668 23.6181 4.67585 GPRESSAVG: 68000 -2.46681 26.4935 -0.0609451 25.0975 -13.5817 22.8159 2.09775 27.0087 4.52079 TIMING: 68000 CPU: 642.238, 0.00930628/step Wall: 642.238, 0.00930628/step, 0.0827225 hours remaining, 3800.226562 MB of memory in use. ENERGY: 68000 1970.6414 10509.1064 6953.3110 85.0802 -80416.4064 650.3952 0.0000 0.0000 24114.0373 -36133.8349 308.2581 -60247.8722 -36122.5770 313.2543 -101.9504 -90.4215 349954.7230 -4.2008 -3.8426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE equil3.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 344.275 70.1439 -202.933 70.1439 -138.86 3.13242 -202.933 3.13242 574.266 GPRESSURE: 68500 403.799 38.4023 -202.876 -67.2981 -234.674 -22.1725 -193.955 202.344 563.547 PRESSAVG: 68500 -13.508 14.9494 7.36712 14.9494 -7.97621 -17.6792 7.36712 -17.6792 -18.9121 GPRESSAVG: 68500 -13.7591 14.4913 7.21982 16.5357 -8.78395 -17.8325 10.3183 -16.3586 -18.6793 TIMING: 68500 CPU: 646.916, 0.00935709/step Wall: 646.916, 0.00935709/step, 0.0818746 hours remaining, 3800.226562 MB of memory in use. ENERGY: 68500 1863.6045 10495.4880 6927.3320 92.7954 -80445.5887 476.6689 0.0000 0.0000 24184.2518 -36405.4481 309.1557 -60589.6999 -36318.5484 311.2892 259.8937 244.2238 348255.4533 -13.4654 -13.7408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 652.438 LDB: ============== END OF LOAD BALANCING =============== 652.439 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 652.442 LDB: ============= START OF LOAD BALANCING ============== 652.823 LDB: Largest compute 3171 load 0.040483 is 12.5% of average load 0.325035 LDB: Average compute 0.011295 is 3.5% of average load 0.325035 LDB: TIME 652.828 LOAD: AVG 0.325035 MAX 0.362705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 652.83 LOAD: AVG 0.325035 MAX 0.362705 PROXIES: TOTAL 1084 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 652.834 LOAD: AVG 0.325035 MAX 0.342434 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 652.837 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 652.841 WRITING COORDINATES TO DCD FILE equil3.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 -727.721 -246.291 -291.885 -246.291 -23.0386 26.2971 -291.885 26.2971 242.525 GPRESSURE: 69000 -615.869 -190.593 -211.317 -223.879 49.8227 -47.1992 -130.671 33.2277 54.7816 PRESSAVG: 69000 4.5894 -2.37635 -77.7875 -2.37635 17.9257 4.80974 -77.7875 4.80974 7.10184 GPRESSAVG: 69000 4.50807 -3.58567 -80.0928 -3.78261 16.5322 2.80617 -78.1059 5.15909 8.45834 TIMING: 69000 CPU: 651.66, 0.00948837/step Wall: 651.66, 0.00948837/step, 0.0817054 hours remaining, 3800.226562 MB of memory in use. ENERGY: 69000 1930.0565 10405.3191 7000.2941 93.3069 -80513.6758 523.2382 0.0000 0.0000 24378.2736 -36183.1873 311.6360 -60561.4609 -35961.3939 310.9662 -169.4115 -170.4217 348772.8237 9.8723 9.8329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE equil3.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 232.592 341.916 -353.063 341.916 410.682 -200.181 -353.063 -200.181 592.894 GPRESSURE: 69500 354.852 251.844 -300.416 267.512 427.175 -337.364 -344.263 -28.5154 453.26 PRESSAVG: 69500 10.29 -6.55588 -84.3944 -6.55588 -1.49216 15.013 -84.3944 15.013 4.04394 GPRESSAVG: 69500 9.39516 -7.37286 -83.9098 -5.19067 -2.40897 12.9637 -84.8501 15.4949 4.33985 TIMING: 69500 CPU: 656.362, 0.00940406/step Wall: 656.362, 0.00940406/step, 0.0796733 hours remaining, 3800.226562 MB of memory in use. ENERGY: 69500 1885.3408 10310.3804 6950.2519 94.7064 -80637.5907 783.8259 0.0000 0.0000 24067.5149 -36545.5705 307.6634 -60613.0854 -36572.1109 311.2841 412.0560 411.7621 348355.9787 4.2806 3.7753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE equil3.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 165.27 216.223 241.214 216.223 377.921 39.4113 241.214 39.4113 186.244 GPRESSURE: 70000 51.5943 160.08 69.6273 193.783 575.61 90.9821 344.467 -116.67 185.113 PRESSAVG: 70000 -5.37166 -14.5471 8.02043 -14.5471 -0.469638 3.34203 8.02043 3.34203 2.15588 GPRESSAVG: 70000 -5.34885 -15.6631 7.41126 -14.3761 -1.89881 1.72792 7.41588 2.74792 2.41708 TIMING: 70000 CPU: 661.083, 0.00944205/step Wall: 661.083, 0.00944205/step, 0.0786837 hours remaining, 3800.226562 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 1906.4612 10365.1678 6915.8786 106.7973 -80775.1762 834.3400 0.0000 0.0000 24216.9489 -36429.5824 309.5737 -60646.5313 -36257.3953 309.7385 243.1449 270.7725 350994.6984 -1.2285 -1.6102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 459.079 121.189 158.224 121.189 -422.427 412.486 158.224 412.486 -1006.14 GPRESSURE: 70500 303.693 8.15526 33.5776 99.3047 -293.498 476.632 245.103 487.386 -859.84 PRESSAVG: 70500 -9.0601 -43.0603 -12.966 -43.0603 0.67615 15.7495 -12.966 15.7495 -14.4628 GPRESSAVG: 70500 -7.37893 -45.6366 -11.6989 -43.0919 1.19336 18.2922 -12.4864 18.0185 -16.0765 TIMING: 70500 CPU: 665.826, 0.00948458/step Wall: 665.826, 0.00948458/step, 0.0777209 hours remaining, 3800.226562 MB of memory in use. ENERGY: 70500 1917.3037 10319.9331 6965.3871 92.1497 -80879.4714 620.8408 0.0000 0.0000 24440.4911 -36523.3659 312.4313 -60963.8570 -36290.6383 309.5894 -323.1623 -283.2150 348694.0520 -7.6156 -7.4207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 667.598 LDB: ============== END OF LOAD BALANCING =============== 667.599 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 667.602 LDB: ============= START OF LOAD BALANCING ============== 667.983 LDB: Largest compute 1206 load 0.040180 is 12.4% of average load 0.325203 LDB: Average compute 0.011262 is 3.5% of average load 0.325203 LDB: TIME 667.987 LOAD: AVG 0.325203 MAX 0.356909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 667.99 LOAD: AVG 0.325203 MAX 0.356909 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 667.994 LOAD: AVG 0.325203 MAX 0.342697 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 667.997 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 668.001 WRITING COORDINATES TO DCD FILE equil3.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 44.7104 46.8656 -4.36176 46.8656 -527.439 68.6086 -4.36176 68.6086 -54.4567 GPRESSURE: 71000 10.7807 143.59 68.0884 108.968 -376.92 -45.4013 69.3108 -150.255 -71.3538 PRESSAVG: 71000 -4.52573 -68.2108 -22.4514 -68.2108 -5.30546 9.98294 -22.4514 9.98294 3.10345 GPRESSAVG: 71000 -3.91238 -67.4803 -20.6428 -68.7231 -7.3647 8.84594 -25.1194 9.55349 3.33177 TIMING: 71000 CPU: 670.508, 0.00936449/step Wall: 670.508, 0.00936449/step, 0.0754362 hours remaining, 3800.226562 MB of memory in use. ENERGY: 71000 1870.8229 10404.2985 6939.3664 88.0592 -80899.7068 705.8764 0.0000 0.0000 24349.6825 -36541.6009 311.2705 -60891.2834 -36301.8234 309.4050 -179.0619 -145.8312 349531.2829 -2.2426 -2.6484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE equil3.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 -486.022 -106.47 -506.704 -106.47 22.6446 -99.5279 -506.704 -99.5279 -446.969 GPRESSURE: 71500 -477.189 -134.883 -466.115 34.4955 50.4645 -114.274 -377.195 7.92961 -422.846 PRESSAVG: 71500 -6.49279 -24.0581 4.35973 -24.0581 -1.76969 -24.614 4.35973 -24.614 -14.2419 GPRESSAVG: 71500 -7.25428 -25.7521 4.19001 -23.0531 -0.607793 -23.3081 6.22634 -24.8988 -13.9457 TIMING: 71500 CPU: 675.135, 0.00925434/step Wall: 675.135, 0.00925434/step, 0.0732635 hours remaining, 3800.226562 MB of memory in use. ENERGY: 71500 1904.4199 10334.1784 6958.2702 83.6670 -80780.1856 534.9677 0.0000 0.0000 24220.4910 -36744.1914 309.6190 -60964.6824 -36460.6018 309.0241 -303.4485 -283.1903 348019.2695 -7.5014 -7.2693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE equil3.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 74.1881 -101.459 213.96 -101.459 -420.033 97.6897 213.96 97.6897 -552.411 GPRESSURE: 72000 -46.3088 -125.688 246.365 -32.3411 -224.255 -18.8375 89.3313 374.46 -481.746 PRESSAVG: 72000 -0.325378 20.7931 -30.4391 20.7931 7.83711 49.4266 -30.4391 49.4266 -11.8264 GPRESSAVG: 72000 -0.480091 18.9576 -30.0314 21.6941 7.28669 50.1913 -31.9613 50.181 -11.9239 TIMING: 72000 CPU: 679.795, 0.00931943/step Wall: 679.795, 0.00931943/step, 0.0724845 hours remaining, 3800.226562 MB of memory in use. ENERGY: 72000 1991.2568 10467.5388 6977.6573 84.9812 -80998.9626 650.4041 0.0000 0.0000 24292.2764 -36534.8480 310.5366 -60827.1244 -36319.9545 309.6638 -299.4184 -250.7702 348414.2993 -1.4382 -1.7058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 682.488 LDB: ============== END OF LOAD BALANCING =============== 682.489 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 682.492 LDB: ============= START OF LOAD BALANCING ============== 682.865 LDB: Largest compute 3171 load 0.040892 is 12.5% of average load 0.325842 LDB: Average compute 0.011300 is 3.5% of average load 0.325842 LDB: TIME 682.869 LOAD: AVG 0.325842 MAX 0.358774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 682.872 LOAD: AVG 0.325842 MAX 0.358774 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 682.876 LOAD: AVG 0.325842 MAX 0.343476 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 682.879 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 682.883 WRITING COORDINATES TO DCD FILE equil3.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 72500 TO 310 KELVIN. PRESSURE: 72500 -353.227 42.3989 165.932 42.3989 -35.9023 162.216 165.932 162.216 -732.246 GPRESSURE: 72500 -401.951 -90.2245 166.648 -24.8841 -19.4917 22.6587 93.8403 145.858 -692.348 PRESSAVG: 72500 -0.821189 -19.082 -14.9785 -19.082 9.70586 8.71 -14.9785 8.71 14.1588 GPRESSAVG: 72500 -2.00801 -18.5605 -15.6424 -18.353 11.5151 9.5765 -14.5686 7.97858 13.6539 TIMING: 72500 CPU: 684.487, 0.00938536/step Wall: 684.487, 0.00938536/step, 0.0716937 hours remaining, 3800.226562 MB of memory in use. ENERGY: 72500 1889.2898 10447.7840 6931.1399 86.4453 -80732.3924 502.6319 0.0000 0.0000 24309.4732 -36565.6283 310.7565 -60875.1015 -36438.5559 310.3539 -373.7916 -371.2635 348174.0661 7.6811 7.7203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 454.838 -308.954 99.9659 -308.954 -277.169 6.38833 99.9659 6.38833 102.856 GPRESSURE: 73000 353.902 -329.676 54.6426 -207.303 -270.638 -95.8072 114.883 10.1463 223.744 PRESSAVG: 73000 8.46235 -65.9547 -39.2056 -65.9547 -3.77091 -34.508 -39.2056 -34.508 5.69857 GPRESSAVG: 73000 8.51978 -64.4171 -39.6144 -65.8087 -5.24357 -34.0442 -37.9641 -34.4433 5.76126 TIMING: 73000 CPU: 689.15, 0.00932429/step Wall: 689.15, 0.00932429/step, 0.0699322 hours remaining, 3800.226562 MB of memory in use. ENERGY: 73000 1883.3804 10460.4508 6942.4772 88.6789 -80834.7653 787.6549 0.0000 0.0000 24091.4111 -36580.7120 307.9689 -60672.1231 -36544.7034 309.6107 93.5081 102.3359 346975.9593 3.4633 3.0125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE equil3.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 35.0834 -33.5446 -21.8234 -33.5446 11.238 565.249 -21.8234 565.249 6.60601 GPRESSURE: 73500 75.6237 20.135 -87.5877 -203.801 53.7546 625.848 183.642 466.572 -5.77405 PRESSAVG: 73500 1.13954 -24.8733 49.2703 -24.8733 8.32077 -13.0979 49.2703 -13.0979 1.31081 GPRESSAVG: 73500 0.43864 -24.741 49.0166 -25.3891 9.61761 -13.2979 49.016 -13.7601 0.0493199 TIMING: 73500 CPU: 693.802, 0.00930571/step Wall: 693.802, 0.00930571/step, 0.0685004 hours remaining, 3800.226562 MB of memory in use. ENERGY: 73500 1897.5457 10331.3829 6968.4686 95.6257 -80526.5525 519.7557 0.0000 0.0000 24264.6701 -36449.1038 310.1837 -60713.7739 -36260.7422 310.2709 17.6425 41.2014 348811.3934 3.5904 3.3685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 697.417 LDB: ============== END OF LOAD BALANCING =============== 697.418 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 697.42 LDB: ============= START OF LOAD BALANCING ============== 697.794 LDB: Largest compute 1206 load 0.040331 is 12.4% of average load 0.325869 LDB: Average compute 0.011298 is 3.5% of average load 0.325869 LDB: TIME 697.799 LOAD: AVG 0.325869 MAX 0.350949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 697.801 LOAD: AVG 0.325869 MAX 0.350949 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 697.804 LOAD: AVG 0.325869 MAX 0.343428 PROXIES: TOTAL 1089 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 697.807 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 697.811 WRITING COORDINATES TO DCD FILE equil3.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 413.037 -156.394 -332.465 -156.394 400.311 0.769466 -332.465 0.769466 1042.81 GPRESSURE: 74000 490.7 22.3855 -164.758 -204.412 273.397 5.55564 -287.646 -54.2009 1149.28 PRESSAVG: 74000 -15.5109 -21.5442 -5.76618 -21.5442 -6.20484 -12.4532 -5.76618 -12.4532 4.24718 GPRESSAVG: 74000 -14.7783 -21.2581 -5.66255 -21.6434 -8.29469 -13.315 -6.41345 -12.0694 3.96677 TIMING: 74000 CPU: 698.479, 0.0093537/step Wall: 698.479, 0.0093537/step, 0.0675545 hours remaining, 3800.226562 MB of memory in use. ENERGY: 74000 1919.4657 10447.8694 6943.8926 94.5769 -80660.1246 651.1423 0.0000 0.0000 24508.8503 -36094.3272 313.3052 -60603.1776 -35900.8672 311.2011 618.7207 637.7912 346391.8053 -5.8228 -6.3688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE equil3.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 352.864 -68.3377 -72.2252 -68.3377 431.431 -23.6471 -72.2252 -23.6471 684.267 GPRESSURE: 74500 221.344 -128.338 -6.52102 -28.3453 371.892 25.6857 -215.343 145.4 862.853 PRESSAVG: 74500 9.79598 10.5802 -7.94923 10.5802 2.62491 24.5581 -7.94923 24.5581 6.44849 GPRESSAVG: 74500 9.71687 7.72087 -8.28442 11.2656 2.74758 24.2524 -8.27408 24.6761 7.38053 TIMING: 74500 CPU: 703.111, 0.00926306/step Wall: 703.111, 0.00926306/step, 0.0656134 hours remaining, 3800.226562 MB of memory in use. ENERGY: 74500 1910.0999 10707.7759 6979.4781 79.6315 -80621.5539 646.2059 0.0000 0.0000 24309.3716 -35988.9910 310.7552 -60298.3626 -35903.2482 313.1543 489.5205 485.3628 348540.3294 6.2898 6.6150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE equil3.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 222.786 121.8 -82.7684 121.8 132.603 195.051 -82.7684 195.051 166.654 GPRESSURE: 75000 235.925 126.998 -59.0886 88.7886 184.716 114.355 5.25291 194.409 161.679 PRESSAVG: 75000 4.57199 6.17559 -48.5342 6.17559 6.79992 7.36612 -48.5342 7.36612 9.71329 GPRESSAVG: 75000 4.54226 6.81114 -49.536 7.36166 7.03205 6.16927 -48.7405 6.71259 10.8985 TIMING: 75000 CPU: 707.806, 0.00939067/step Wall: 707.806, 0.00939067/step, 0.065213 hours remaining, 3800.226562 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 1913.1273 10417.0604 6944.9371 90.2673 -80769.7154 661.7099 0.0000 0.0000 24196.1669 -36546.4466 309.3080 -60742.6135 -36495.5068 312.3018 174.0142 194.1065 347882.3129 7.0284 7.4909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 712.351 LDB: ============== END OF LOAD BALANCING =============== 712.352 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 712.354 LDB: ============= START OF LOAD BALANCING ============== 712.727 LDB: Largest compute 1206 load 0.040801 is 12.5% of average load 0.325158 LDB: Average compute 0.011282 is 3.5% of average load 0.325158 LDB: TIME 712.731 LOAD: AVG 0.325158 MAX 0.354219 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 712.733 LOAD: AVG 0.325158 MAX 0.354219 PROXIES: TOTAL 1089 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 712.737 LOAD: AVG 0.325158 MAX 0.342768 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 712.74 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 712.744 WRITING COORDINATES TO DCD FILE equil3.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 199.357 317.979 15.518 317.979 -469.545 -66.8295 15.518 -66.8295 355.078 GPRESSURE: 75500 247.211 327.336 18.873 175.552 -378.144 -200.683 -107.353 -119.393 340.443 PRESSAVG: 75500 -8.43627 21.3775 -15.563 21.3775 6.0138 88.4364 -15.563 88.4364 6.17951 GPRESSAVG: 75500 -9.83877 20.7568 -16.1085 22.2225 6.03048 89.907 -15.923 86.651 6.8055 TIMING: 75500 CPU: 712.483, 0.00935287/step Wall: 712.483, 0.00935287/step, 0.0636515 hours remaining, 3800.226562 MB of memory in use. ENERGY: 75500 1902.0133 10341.9830 7035.0633 87.3842 -80684.7818 608.8541 0.0000 0.0000 24153.1895 -36556.2944 308.7586 -60709.4839 -36370.2064 309.9821 28.2965 69.8365 347933.0868 1.2523 0.9991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE equil3.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 -945.779 97.5628 236.965 97.5628 -680.589 64.6314 236.965 64.6314 -525.585 GPRESSURE: 76000 -893.989 236.694 268.528 75.616 -327.997 55.7054 221.917 -11.2354 -835.882 PRESSAVG: 76000 -3.50724 -9.47478 -23.6301 -9.47478 3.68504 103.71 -23.6301 103.71 3.02081 GPRESSAVG: 76000 -2.33498 -9.24526 -24.0191 -10.9432 3.98104 105.904 -22.0742 104.557 3.03526 TIMING: 76000 CPU: 717.177, 0.00938789/step Wall: 717.177, 0.00938789/step, 0.062586 hours remaining, 3800.226562 MB of memory in use. ENERGY: 76000 1887.2683 10551.3967 6911.9169 87.0456 -81016.4994 579.3870 0.0000 0.0000 24493.6003 -36505.8845 313.1102 -60999.4848 -36223.7679 310.8431 -717.3178 -685.9561 350019.8404 1.0662 1.5604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE equil3.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 -446.836 -409.66 2.9061 -409.66 123.97 -76.0798 2.9061 -76.0798 -907.897 GPRESSURE: 76500 -455.563 -424.888 -48.8996 -426.928 12.618 -145.049 6.78578 -178.374 -796.474 PRESSAVG: 76500 1.49959 -4.97128 24.9403 -4.97128 -0.735504 43.3074 24.9403 43.3074 -1.36378 GPRESSAVG: 76500 2.25055 -4.0604 25.9755 -3.92685 -0.341487 42.6589 24.1719 41.9907 -2.10495 TIMING: 76500 CPU: 721.915, 0.00947643/step Wall: 721.915, 0.00947643/step, 0.0618601 hours remaining, 3800.226562 MB of memory in use. ENERGY: 76500 1939.8811 10524.7566 6930.8521 90.3159 -80896.4513 475.5750 0.0000 0.0000 24220.5356 -36714.5348 309.6195 -60935.0705 -36581.3182 310.8230 -410.2542 -413.1396 347202.6520 -0.1999 -0.0653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 727.439 LDB: ============== END OF LOAD BALANCING =============== 727.44 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 727.443 LDB: ============= START OF LOAD BALANCING ============== 727.815 LDB: Largest compute 1620 load 0.040757 is 12.5% of average load 0.326392 LDB: Average compute 0.011329 is 3.5% of average load 0.326392 LDB: TIME 727.819 LOAD: AVG 0.326392 MAX 0.359749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 727.822 LOAD: AVG 0.326392 MAX 0.359749 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 727.825 LOAD: AVG 0.326392 MAX 0.344064 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 727.828 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 727.832 WRITING COORDINATES TO DCD FILE equil3.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 -63.6794 -54.9057 61.7152 -54.9057 372.092 -84.6316 61.7152 -84.6316 633.227 GPRESSURE: 77000 -65.715 -70.1907 29.3005 -70.394 239.155 -70.1407 -110.461 -91.1839 815.616 PRESSAVG: 77000 13.4894 -35.3756 16.3144 -35.3756 10.7436 19.0917 16.3144 19.0917 -6.21965 GPRESSAVG: 77000 14.0262 -33.6758 17.9748 -36.3912 11.5147 19.4285 15.6626 19.9713 -4.14578 TIMING: 77000 CPU: 726.643, 0.00945593/step Wall: 726.643, 0.00945593/step, 0.0604129 hours remaining, 3800.226562 MB of memory in use. ENERGY: 77000 1872.1915 10374.1915 6921.6220 80.2433 -80834.1184 508.2931 0.0000 0.0000 24152.9047 -36924.6724 308.7550 -61077.5771 -36780.5191 309.5925 313.8797 329.6854 346908.1634 6.0044 7.1317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -439.755 44.2262 121.74 44.2262 102.418 247.837 121.74 247.837 -916.578 GPRESSURE: 77500 -426.195 88.9998 121.398 -134.64 147.69 78.7453 88.7569 380.032 -864.028 PRESSAVG: 77500 13.965 -37.4663 19.4579 -37.4663 6.99191 48.7722 19.4579 48.7722 2.94659 GPRESSAVG: 77500 14.3822 -36.6861 19.1598 -35.8581 8.08733 47.2736 17.6512 48.6868 3.86272 TIMING: 77500 CPU: 731.309, 0.00933297/step Wall: 731.309, 0.00933297/step, 0.0583311 hours remaining, 3800.226562 MB of memory in use. ENERGY: 77500 1920.4068 10528.7355 7002.8597 87.1206 -80527.9955 441.2926 0.0000 0.0000 24407.3419 -36140.2384 312.0075 -60547.5804 -35940.8238 310.4989 -417.9717 -380.8442 347499.3679 7.9678 8.7774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE equil3.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 -352.319 -473.238 162.217 -473.238 0.371833 -47.3288 162.217 -47.3288 269.369 GPRESSURE: 78000 -264.996 -534.041 53.4627 -442.109 7.16886 -31.8901 335.879 -31.2549 227.787 PRESSAVG: 78000 -1.43833 -7.28267 63.8649 -7.28267 7.98374 43.9815 63.8649 43.9815 8.86727 GPRESSAVG: 78000 -1.75307 -6.12339 65.0777 -6.76917 9.06436 44.1643 63.7683 44.0229 7.52072 TIMING: 78000 CPU: 735.999, 0.00937872/step Wall: 735.999, 0.00937872/step, 0.0573144 hours remaining, 3800.226562 MB of memory in use. ENERGY: 78000 1904.3187 10526.2928 7000.8920 85.6877 -80994.2779 733.7280 0.0000 0.0000 24252.4632 -36490.8954 310.0277 -60743.3586 -36408.2589 311.7289 -27.5262 -10.0133 347137.1623 5.1376 4.9440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE equil3.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 -323.797 -112.21 163.004 -112.21 28.6343 78.3767 163.004 78.3767 40.6034 GPRESSURE: 78500 -165.238 -81.8146 -6.52998 -36.0672 -51.5701 355.025 169.942 -56.4818 -28.2116 PRESSAVG: 78500 0.919809 -20.454 25.4575 -20.454 -3.21182 9.08643 25.4575 9.08643 -8.2688 GPRESSAVG: 78500 1.12369 -20.556 27.2674 -19.0047 -1.65877 9.644 24.8352 9.3311 -8.36723 TIMING: 78500 CPU: 740.707, 0.00941714/step Wall: 740.707, 0.00941714/step, 0.0562413 hours remaining, 3800.226562 MB of memory in use. ENERGY: 78500 1836.3886 10384.3160 6928.3517 100.5894 -80850.5042 473.5875 0.0000 0.0000 24352.1311 -36775.1399 311.3018 -61127.2710 -36614.1492 310.2016 -84.8530 -81.6732 345757.3116 -3.5203 -2.9674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 742.476 LDB: ============== END OF LOAD BALANCING =============== 742.477 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 742.479 LDB: ============= START OF LOAD BALANCING ============== 742.852 LDB: Largest compute 3339 load 0.041256 is 12.6% of average load 0.326399 LDB: Average compute 0.011351 is 3.5% of average load 0.326399 LDB: TIME 742.856 LOAD: AVG 0.326399 MAX 0.359361 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 742.858 LOAD: AVG 0.326399 MAX 0.359361 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 742.863 LOAD: AVG 0.326399 MAX 0.343935 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 742.866 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 742.869 WRITING COORDINATES TO DCD FILE equil3.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 -69.6627 234.924 232.964 234.924 244.091 -375.511 232.964 -375.511 825.189 GPRESSURE: 79000 48.9326 173.474 167.908 71.962 262.869 -460.027 32.7294 -460.924 759.869 PRESSAVG: 79000 -5.78657 -27.9867 77.6462 -27.9867 15.228 20.393 77.6462 20.393 0.0408781 GPRESSAVG: 79000 -7.68076 -27.2275 79.4408 -27.1102 14.8397 19.2521 77.2095 22.0483 0.644236 TIMING: 79000 CPU: 745.427, 0.00943984/step Wall: 745.427, 0.00943984/step, 0.0550657 hours remaining, 3800.226562 MB of memory in use. ENERGY: 79000 1894.1737 10362.5819 6982.3087 88.8687 -80797.1378 459.8429 0.0000 0.0000 24278.0262 -36731.3357 310.3545 -61009.3619 -36428.7737 309.0117 333.2058 357.2233 346439.6883 3.1608 2.6011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE equil3.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 -551.997 21.7178 197.394 21.7178 -127.602 -109.76 197.394 -109.76 -226.353 GPRESSURE: 79500 -406.235 -103.813 119.517 -31.5956 -144.928 5.24229 195.638 -7.60453 -263.17 PRESSAVG: 79500 1.49595 -80.2239 71.3492 -80.2239 -1.18025 38.576 71.3492 38.576 5.18245 GPRESSAVG: 79500 2.63845 -80.3628 70.1066 -82.6426 -0.248982 39.008 71.5254 38.5711 3.42043 TIMING: 79500 CPU: 750.102, 0.00935008/step Wall: 750.102, 0.00935008/step, 0.0532435 hours remaining, 3800.226562 MB of memory in use. ENERGY: 79500 1914.5756 10385.3723 6994.0239 92.0002 -80715.8911 400.0135 0.0000 0.0000 24237.3059 -36692.5996 309.8339 -60929.9055 -36485.3087 309.2013 -301.9840 -271.4445 347164.9050 1.8327 1.9366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE equil3.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 181.745 -135.482 308.065 -135.482 98.8242 152.785 308.065 152.785 362.39 GPRESSURE: 80000 172.777 -217.128 138.593 71.4427 155.379 149.009 328.431 67.4475 294.585 PRESSAVG: 80000 -7.47372 -22.6174 40.3156 -22.6174 7.44453 -10.2074 40.3156 -10.2074 -11.9146 GPRESSAVG: 80000 -9.63766 -24.1574 39.8384 -23.2096 7.59162 -8.6322 40.1279 -11.0068 -12.3791 TIMING: 80000 CPU: 754.789, 0.00937337/step Wall: 754.789, 0.00937337/step, 0.0520743 hours remaining, 3800.226562 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 1904.1206 10379.8628 6981.0837 84.7716 -80801.6791 499.2369 0.0000 0.0000 24258.3653 -36694.2383 310.1031 -60952.6035 -36476.6019 308.9890 214.3198 207.5805 345474.3820 -3.9813 -4.8084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 757.494 LDB: ============== END OF LOAD BALANCING =============== 757.495 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 757.498 LDB: ============= START OF LOAD BALANCING ============== 757.875 LDB: Largest compute 1884 load 0.043193 is 13.3% of average load 0.325943 LDB: Average compute 0.011335 is 3.5% of average load 0.325943 LDB: TIME 757.879 LOAD: AVG 0.325943 MAX 0.356746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 757.882 LOAD: AVG 0.325943 MAX 0.356746 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 757.888 LOAD: AVG 0.325943 MAX 0.343583 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 757.891 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 757.895 WRITING COORDINATES TO DCD FILE equil3.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 193.128 -220.232 -9.63387 -220.232 -223.728 -36.8564 -9.63387 -36.8564 -451.222 GPRESSURE: 80500 194.169 -56.5525 143.628 -20.5164 -161.18 24.4036 72.3815 -59.0454 -358.304 PRESSAVG: 80500 -3.46943 -6.76688 36.8495 -6.76688 -1.9106 3.31622 36.8495 3.31622 22.3314 GPRESSAVG: 80500 -3.40709 -6.79584 36.5118 -8.20876 -2.33419 2.0724 37.9144 4.4667 23.3942 TIMING: 80500 CPU: 759.513, 0.00944793/step Wall: 759.513, 0.00944794/step, 0.0511763 hours remaining, 3800.226562 MB of memory in use. ENERGY: 80500 1895.8477 10379.4844 7010.4638 85.8815 -80928.3056 636.2778 0.0000 0.0000 24195.9942 -36724.3562 309.3058 -60920.3504 -36456.6097 309.0206 -160.6073 -108.4383 348687.5939 5.6504 5.8843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE equil3.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 -308.829 -114.722 192.35 -114.722 360.562 -12.0911 192.35 -12.0911 -160.247 GPRESSURE: 81000 -304.339 -149.138 306.349 -52.5483 367.517 -69.4389 113.671 -36.6481 -85.3854 PRESSAVG: 81000 21.4922 5.51126 14.1065 5.51126 -3.49268 42.1621 14.1065 42.1621 12.6662 GPRESSAVG: 81000 19.1852 5.23447 13.5588 3.93996 -4.55032 42.3385 15.2493 42.768 12.6294 TIMING: 81000 CPU: 764.168, 0.00931032/step Wall: 764.168, 0.00931032/step, 0.0491378 hours remaining, 3800.226562 MB of memory in use. ENERGY: 81000 1932.7207 10296.4924 7011.2782 80.1170 -80838.8308 755.8631 0.0000 0.0000 24248.4175 -36513.9420 309.9760 -60762.3595 -36410.2556 309.5421 -36.1714 -7.4024 349236.5452 10.2219 9.0881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE equil3.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 -378.145 74.0814 167.874 74.0814 -415.28 -180.425 167.874 -180.425 -605.181 GPRESSURE: 81500 -477.585 103.559 107.578 111.432 -421.656 -234.969 189.04 -96.2667 -484.337 PRESSAVG: 81500 -0.979601 -22.7778 69.5374 -22.7778 12.2051 14.0387 69.5374 14.0387 -10.5098 GPRESSAVG: 81500 -2.00711 -22.9557 71.9094 -25.4306 13.4686 14.2766 65.7416 15.7816 -10.4237 TIMING: 81500 CPU: 768.847, 0.00935716/step Wall: 768.847, 0.00935716/step, 0.0480854 hours remaining, 3800.226562 MB of memory in use. ENERGY: 81500 1920.8047 10303.3841 6943.0317 91.2989 -80420.5052 346.9570 0.0000 0.0000 24077.0127 -36738.0161 307.7848 -60815.0288 -36813.7196 310.6864 -466.2022 -461.1926 348494.9761 0.2386 0.3459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 772.507 LDB: ============== END OF LOAD BALANCING =============== 772.508 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 772.51 LDB: ============= START OF LOAD BALANCING ============== 772.887 LDB: Largest compute 1206 load 0.040721 is 12.5% of average load 0.325551 LDB: Average compute 0.011272 is 3.5% of average load 0.325551 LDB: TIME 772.892 LOAD: AVG 0.325551 MAX 0.363564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.23 MB LDB: TIME 772.894 LOAD: AVG 0.325551 MAX 0.363564 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: TIME 772.899 LOAD: AVG 0.325551 MAX 0.342978 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3800.23 MB LDB: ============== END OF LOAD BALANCING =============== 772.902 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 772.905 WRITING COORDINATES TO DCD FILE equil3.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 780.21 -19.2198 99.3922 -19.2198 641.265 212.574 99.3922 212.574 1.07935 GPRESSURE: 82000 802.556 15.2353 115.443 -14.5357 511.759 266.829 -59.362 252.746 131.622 PRESSAVG: 82000 2.26406 26.5376 -3.79275 26.5376 7.68333 10.1117 -3.79275 10.1117 -6.38573 GPRESSAVG: 82000 2.70805 24.7901 -2.34652 26.3441 7.91215 10.6811 -3.23076 9.46572 -6.23646 TIMING: 82000 CPU: 773.617, 0.00954128/step Wall: 773.617, 0.00954128/step, 0.0477064 hours remaining, 3800.226562 MB of memory in use. ENERGY: 82000 1900.4323 10359.1835 6946.6299 70.6321 -80983.8901 738.2103 0.0000 0.0000 24309.9075 -36658.8944 310.7620 -60968.8019 -36464.3226 309.3524 474.1846 481.9791 346675.1887 1.1872 1.4612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE equil3.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 -433.683 296.23 3.6709 296.23 277.166 79.2259 3.6709 79.2259 -146.979 GPRESSURE: 82500 -304.069 217.343 -12.2698 409.78 233.4 -83.6631 -69.3747 70.7497 -125.579 PRESSAVG: 82500 -6.93146 41.6662 49.5205 41.6662 -6.85994 32.3211 49.5205 32.3211 -6.36139 GPRESSAVG: 82500 -3.67032 43.7619 51.3025 43.2215 -7.64026 30.0746 49.5739 30.8985 -6.7263 TIMING: 82500 CPU: 778.3, 0.00936608/step Wall: 778.3, 0.00936607/step, 0.0455295 hours remaining, 3800.226562 MB of memory in use. ENERGY: 82500 1936.0305 10413.9474 6951.8357 87.7408 -80811.8403 571.0754 0.0000 0.0000 24185.8623 -36665.3483 309.1763 -60851.2106 -36507.8089 310.0556 -101.1653 -65.4158 347843.5420 -6.7176 -6.0123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE equil3.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 384.971 106.885 -164.636 106.885 -363.003 409.757 -164.636 409.757 -681.06 GPRESSURE: 83000 428.615 121.249 -193.734 82.053 -424.635 337.072 104.553 306.866 -528.632 PRESSAVG: 83000 2.4632 -6.11501 4.4688 -6.11501 -10.9809 8.35499 4.4688 8.35499 -5.69595 GPRESSAVG: 83000 2.73303 -5.60605 4.98516 -5.88425 -11.2665 6.58941 4.94601 5.91905 -5.41187 TIMING: 83000 CPU: 782.97, 0.00933863/step Wall: 782.97, 0.00933863/step, 0.0440991 hours remaining, 3806.226562 MB of memory in use. ENERGY: 83000 1909.4738 10396.3653 6947.6142 74.9914 -80746.9256 540.2419 0.0000 0.0000 24301.4312 -36576.8078 310.6537 -60878.2390 -36420.7871 309.7037 -219.6975 -174.8842 349034.6463 -4.7379 -4.6485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 787.495 LDB: ============== END OF LOAD BALANCING =============== 787.496 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 787.498 LDB: ============= START OF LOAD BALANCING ============== 787.865 LDB: Largest compute 3169 load 0.039848 is 12.3% of average load 0.323534 LDB: Average compute 0.011237 is 3.5% of average load 0.323534 LDB: TIME 787.869 LOAD: AVG 0.323534 MAX 0.355502 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.23 MB LDB: TIME 787.872 LOAD: AVG 0.323534 MAX 0.355502 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: TIME 787.875 LOAD: AVG 0.323534 MAX 0.340987 PROXIES: TOTAL 1089 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: ============== END OF LOAD BALANCING =============== 787.878 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 787.881 WRITING COORDINATES TO DCD FILE equil3.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 260.858 57.4877 56.4123 57.4877 63.9282 17.5813 56.4123 17.5813 243.227 GPRESSURE: 83500 197.785 112.722 -26.5573 32.6753 153.309 -102.762 57.311 -30.5696 216.081 PRESSAVG: 83500 -1.28677 -26.5323 18.7001 -26.5323 15.5733 43.4824 18.7001 43.4824 4.24462 GPRESSAVG: 83500 -1.14535 -25.4359 18.3387 -26.6717 16.2256 43.7326 19.4995 43.8706 3.14451 TIMING: 83500 CPU: 787.618, 0.00929783/step Wall: 787.618, 0.00929783/step, 0.0426151 hours remaining, 3806.226562 MB of memory in use. ENERGY: 83500 1891.5452 10637.7701 7003.3155 92.5465 -80979.9146 588.2925 0.0000 0.0000 24309.7993 -36456.6454 310.7606 -60766.4447 -36394.7694 311.6113 189.3378 189.0584 348715.8680 6.1770 6.0749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE equil3.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 -136.119 -38.8928 -290.458 -38.8928 225.744 -89.8218 -290.458 -89.8218 668.578 GPRESSURE: 84000 -71.3995 90.747 -345.621 31.8776 201.419 -42.0711 -273.176 -134.344 692.84 PRESSAVG: 84000 -12.2 -13.7549 -25.7337 -13.7549 16.4759 -3.73695 -25.7337 -3.73695 -19.1048 GPRESSAVG: 84000 -12.2236 -13.4769 -25.568 -12.7315 14.678 -5.28654 -27.4508 -5.97788 -16.4578 TIMING: 84000 CPU: 792.313, 0.0093882/step Wall: 792.313, 0.0093882/step, 0.0417254 hours remaining, 3806.226562 MB of memory in use. ENERGY: 84000 1962.0320 10515.7060 7018.7058 87.9203 -81155.6601 683.4611 0.0000 0.0000 24424.2899 -36463.5450 312.2242 -60887.8349 -36287.0987 311.5323 252.7345 274.2866 348020.0436 -4.9430 -4.6678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE equil3.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 8.13835 -172.718 99.6756 -172.718 -8.97937 138.37 99.6756 138.37 -444.312 GPRESSURE: 84500 -23.8202 -349.403 62.2423 -82.8729 27.3569 62.861 0.192519 241.996 -429.757 PRESSAVG: 84500 -7.46408 -33.1904 -22.7087 -33.1904 5.78047 -2.43983 -22.7087 -2.43983 7.69319 GPRESSAVG: 84500 -7.97272 -35.0431 -20.8967 -33.3329 6.09141 -1.49309 -21.509 -2.24522 7.88196 TIMING: 84500 CPU: 797.057, 0.0094882/step Wall: 797.057, 0.0094882/step, 0.040852 hours remaining, 3806.226562 MB of memory in use. ENERGY: 84500 1924.2839 10390.6204 6959.9841 96.9850 -81130.3150 786.5855 0.0000 0.0000 24148.9969 -36822.8594 308.7050 -60971.8562 -36746.6686 310.5945 -148.3844 -142.0735 347554.5988 2.0032 2.0002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 802.635 LDB: ============== END OF LOAD BALANCING =============== 802.636 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 802.639 LDB: ============= START OF LOAD BALANCING ============== 803.024 LDB: Largest compute 3394 load 0.038889 is 12.0% of average load 0.325365 LDB: Average compute 0.011275 is 3.5% of average load 0.325365 LDB: TIME 803.029 LOAD: AVG 0.325365 MAX 0.357829 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.23 MB LDB: TIME 803.031 LOAD: AVG 0.325365 MAX 0.357829 PROXIES: TOTAL 1089 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: TIME 803.037 LOAD: AVG 0.325365 MAX 0.342868 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: ============== END OF LOAD BALANCING =============== 803.04 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 803.044 WRITING COORDINATES TO DCD FILE equil3.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 11.1179 80.4377 -389.443 80.4377 -137.815 51.7339 -389.443 51.7339 89.608 GPRESSURE: 85000 -115.575 235.818 -170.992 -89.8127 8.14762 35.6877 -306.125 -52.3442 80.5666 PRESSAVG: 85000 -3.18307 6.71264 -15.8356 6.71264 -6.73472 1.06131 -15.8356 1.06131 -11.773 GPRESSAVG: 85000 -4.92998 6.82351 -15.0287 5.11356 -4.89432 1.60545 -16.3945 1.01395 -11.7242 TIMING: 85000 CPU: 801.864, 0.00961404/step Wall: 801.864, 0.00961404/step, 0.0400585 hours remaining, 3806.226562 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 1908.1262 10394.7903 6978.9699 96.8617 -80885.8498 561.8281 0.0000 0.0000 24112.0093 -36833.2643 308.2322 -60945.2736 -36786.5208 309.7534 -12.3630 -8.9535 348578.0204 -7.2303 -7.1828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE equil3.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 11.6437 28.5026 -123.7 28.5026 -564.89 319.616 -123.7 319.616 -782.821 GPRESSURE: 85500 116.194 103.253 -10.4644 17.197 -593.528 313.228 -70.3463 239.124 -808.072 PRESSAVG: 85500 1.6472 -10.7726 17.5767 -10.7726 10.5555 -69.36 17.5767 -69.36 -4.79483 GPRESSAVG: 85500 0.985029 -9.31298 15.9105 -9.92538 10.2616 -69.8131 18.5056 -66.8512 -4.82222 TIMING: 85500 CPU: 806.522, 0.00931661/step Wall: 806.522, 0.00931661/step, 0.0375252 hours remaining, 3806.226562 MB of memory in use. ENERGY: 85500 1926.2055 10491.7295 6962.8711 92.0982 -80969.0251 686.4571 0.0000 0.0000 24443.6426 -36366.0212 312.4716 -60809.6637 -36157.7778 308.9488 -445.3557 -428.4685 348303.1036 2.4693 2.1415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE equil3.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 255.748 -64.7409 -80.7862 -64.7409 52.0017 -114 -80.7862 -114 -150.101 GPRESSURE: 86000 113.505 148.96 -3.2264 -129.22 164.214 -94.6221 -187.672 -60.8994 -61.3943 PRESSAVG: 86000 -9.71225 2.85734 -27.2803 2.85734 -14.3665 33.5955 -27.2803 33.5955 0.537665 GPRESSAVG: 86000 -10.3525 5.30726 -27.1366 2.84631 -15.6177 32.7528 -28.1056 32.4867 1.48574 TIMING: 86000 CPU: 811.212, 0.00937955/step Wall: 811.212, 0.00937954/step, 0.036476 hours remaining, 3806.226562 MB of memory in use. ENERGY: 86000 1907.9309 10391.9780 6945.1803 78.5374 -81035.1269 657.4706 0.0000 0.0000 24312.5569 -36741.4728 310.7959 -61054.0297 -36537.5241 310.0779 52.5496 72.1080 348338.4347 -7.8470 -8.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -695.846 -62.856 -220.599 -62.856 252.478 -447.761 -220.599 -447.761 342.721 GPRESSURE: 86500 -611.755 -63.4072 -102.376 -24.4651 186.342 -369.777 -241.866 -412.5 445.531 PRESSAVG: 86500 -10.427 43.7379 -93.8391 43.7379 -4.55145 -33.8884 -93.8391 -33.8884 -27.9663 GPRESSAVG: 86500 -9.43175 42.0182 -91.7117 48.5294 -4.59371 -35.4013 -94.3574 -33.1151 -27.6934 TIMING: 86500 CPU: 815.88, 0.00933707/step Wall: 815.88, 0.00933707/step, 0.035014 hours remaining, 3806.226562 MB of memory in use. ENERGY: 86500 1893.3102 10500.1715 6910.8358 88.2545 -80953.5380 721.3074 0.0000 0.0000 24105.3946 -36734.2640 308.1477 -60839.6586 -36712.1189 309.8852 -33.5491 6.7060 347858.1749 -14.3149 -13.9063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 817.65 LDB: ============== END OF LOAD BALANCING =============== 817.651 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 817.653 LDB: ============= START OF LOAD BALANCING ============== 818.03 LDB: Largest compute 3209 load 0.041164 is 12.6% of average load 0.326178 LDB: Average compute 0.011317 is 3.5% of average load 0.326178 LDB: TIME 818.034 LOAD: AVG 0.326178 MAX 0.354124 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.23 MB LDB: TIME 818.036 LOAD: AVG 0.326178 MAX 0.354124 PROXIES: TOTAL 1088 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: TIME 818.042 LOAD: AVG 0.326178 MAX 0.3437 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: ============== END OF LOAD BALANCING =============== 818.045 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 818.049 WRITING COORDINATES TO DCD FILE equil3.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 -180.563 -491.483 84.5735 -491.483 -21.6032 95.4569 84.5735 95.4569 -361.915 GPRESSURE: 87000 -119.776 -405.955 229.903 -599.955 -106.062 161.436 -17.1596 250.644 -298.1 PRESSAVG: 87000 15.7649 7.95057 -32.2476 7.95057 -1.49604 12.5953 -32.2476 12.5953 2.8112 GPRESSAVG: 87000 15.6596 9.23261 -32.3622 8.03424 -1.15862 13.0623 -33.3664 12.5466 2.46849 TIMING: 87000 CPU: 820.573, 0.00938632/step Wall: 820.573, 0.00938632/step, 0.033895 hours remaining, 3806.226562 MB of memory in use. ENERGY: 87000 1954.0655 10412.5327 6880.2821 75.0428 -80784.0921 620.5190 0.0000 0.0000 24265.4250 -36576.2251 310.1934 -60841.6501 -36346.6629 308.8208 -188.0270 -174.6463 348623.8350 5.6933 5.6565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE equil3.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 -114.194 404.758 -147.132 404.758 306.354 158.933 -147.132 158.933 140.486 GPRESSURE: 87500 -80.1671 393.967 -94.2843 474.125 273.848 131.447 -107.456 204.729 183.8 PRESSAVG: 87500 -0.350174 -3.8318 -7.95649 -3.8318 2.62827 14.0374 -7.95649 14.0374 -2.76997 GPRESSAVG: 87500 -1.4574 -3.72146 -7.75036 -2.79479 2.78893 12.6203 -8.33 14.0969 -2.48357 TIMING: 87500 CPU: 825.23, 0.00931396/step Wall: 825.23, 0.00931396/step, 0.0323401 hours remaining, 3806.226562 MB of memory in use. ENERGY: 87500 1934.4277 10301.2085 6894.1965 94.4844 -80620.4226 510.5126 0.0000 0.0000 24068.1567 -36817.4363 307.6716 -60885.5930 -36767.3510 311.1796 110.8820 125.8270 346888.5421 -0.1640 -0.3840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE equil3.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 -153.403 69.2964 129.095 69.2964 -526.178 -79.7999 129.095 -79.7999 -318.723 GPRESSURE: 88000 -109.941 1.34376 -67.3975 123.834 -530.521 -180.951 197.755 -67.0383 -287.91 PRESSAVG: 88000 22.4177 -22.1121 13.5462 -22.1121 -10.2944 -29.7197 13.5462 -29.7197 -1.18275 GPRESSAVG: 88000 22.3926 -21.6045 13.8895 -20.7326 -10.0237 -28.778 13.708 -30.0709 -0.0291287 TIMING: 88000 CPU: 829.889, 0.00931733/step Wall: 829.889, 0.00931733/step, 0.0310578 hours remaining, 3806.226562 MB of memory in use. ENERGY: 88000 1916.9673 10490.8202 6959.1583 75.6323 -80991.7568 606.9180 0.0000 0.0000 24112.7474 -36829.5133 308.2416 -60942.2607 -36622.9320 308.9045 -332.7679 -309.4573 348063.9776 3.6469 4.1132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 832.589 LDB: ============== END OF LOAD BALANCING =============== 832.59 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 832.592 LDB: ============= START OF LOAD BALANCING ============== 832.967 LDB: Largest compute 1942 load 0.041868 is 12.9% of average load 0.325373 LDB: Average compute 0.011299 is 3.5% of average load 0.325373 LDB: TIME 832.971 LOAD: AVG 0.325373 MAX 0.360956 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.23 MB LDB: TIME 832.974 LOAD: AVG 0.325373 MAX 0.360956 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: TIME 832.977 LOAD: AVG 0.325373 MAX 0.342918 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: ============== END OF LOAD BALANCING =============== 832.98 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 832.983 WRITING COORDINATES TO DCD FILE equil3.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 54.2336 -111.068 121.716 -111.068 44.8128 -67.7978 121.716 -67.7978 -443.733 GPRESSURE: 88500 32.9847 -23.5761 137.962 110.816 46.1836 -39.9063 103.005 107.63 -347.253 PRESSAVG: 88500 8.45406 -7.53659 -0.633347 -7.53659 -4.07604 41.1006 -0.633347 41.1006 4.6837 GPRESSAVG: 88500 8.79241 -6.57729 0.520304 -6.95482 -5.39091 42.6254 -0.9815 39.6724 7.86064 TIMING: 88500 CPU: 834.572, 0.00936639/step Wall: 834.572, 0.00936639/step, 0.0299204 hours remaining, 3806.226562 MB of memory in use. ENERGY: 88500 1927.8499 10486.8166 7051.7755 91.7454 -81010.7986 689.0509 0.0000 0.0000 24244.5665 -36518.9938 309.9267 -60763.5602 -36302.9365 309.4783 -114.8955 -89.3615 348041.1387 3.0206 3.7540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE equil3.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 631.971 -400.09 -536.116 -400.09 711.816 400.679 -536.116 400.679 309.35 GPRESSURE: 89000 687.786 -168.047 -468.005 -286.745 674.466 106.552 -491.582 435.947 359.891 PRESSAVG: 89000 -0.307377 6.46656 -47.5647 6.46656 -7.18707 23.4152 -47.5647 23.4152 -3.01757 GPRESSAVG: 89000 -1.7111 5.20841 -48.0063 5.69173 -5.25745 26.0648 -46.2947 22.4352 -3.15753 TIMING: 89000 CPU: 839.227, 0.00931016/step Wall: 839.227, 0.00931016/step, 0.0284477 hours remaining, 3806.226562 MB of memory in use. ENERGY: 89000 1917.7274 10495.8436 6903.2752 77.3473 -80880.5458 800.0939 0.0000 0.0000 24297.9290 -36388.3295 310.6089 -60686.2585 -36266.6574 311.4132 551.0458 574.0474 348184.6035 -3.5040 -3.3754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE equil3.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 174.257 -175.093 -550.268 -175.093 -28.5344 173.576 -550.268 173.576 -683.722 GPRESSURE: 89500 129.791 -107.352 -495.733 -106.794 -35.2286 228.919 -438.646 190.921 -542.876 PRESSAVG: 89500 -2.59477 64.7205 -61.4903 64.7205 -6.52831 -23.8674 -61.4903 -23.8674 -9.32239 GPRESSAVG: 89500 -2.63969 63.105 -61.7387 63.8711 -4.67389 -24.2002 -62.3153 -21.9942 -8.74778 TIMING: 89500 CPU: 843.899, 0.00934278/step Wall: 843.899, 0.00934278/step, 0.0272498 hours remaining, 3806.226562 MB of memory in use. ENERGY: 89500 1922.8666 10635.9538 6927.2232 94.7576 -80855.8889 561.1497 0.0000 0.0000 23990.8589 -36723.0791 306.6835 -60713.9380 -36535.0766 309.8811 -179.3328 -149.4380 349312.1887 -6.1485 -5.3538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 847.519 LDB: ============== END OF LOAD BALANCING =============== 847.52 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 847.523 LDB: ============= START OF LOAD BALANCING ============== 847.894 LDB: Largest compute 1906 load 0.041278 is 12.7% of average load 0.324737 LDB: Average compute 0.011292 is 3.5% of average load 0.324737 LDB: TIME 847.898 LOAD: AVG 0.324737 MAX 0.354172 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.23 MB LDB: TIME 847.9 LOAD: AVG 0.324737 MAX 0.354172 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: TIME 847.904 LOAD: AVG 0.324737 MAX 0.342182 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: ============== END OF LOAD BALANCING =============== 847.907 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 847.91 WRITING COORDINATES TO DCD FILE equil3.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 -101.672 34.0004 294.009 34.0004 -595.75 390.399 294.009 390.399 -749.915 GPRESSURE: 90000 -45.9312 -113.191 244.999 85.1479 -533.821 449.692 200.95 287.686 -761.305 PRESSAVG: 90000 11.9663 31.0753 -45.7709 31.0753 -6.73662 10.6677 -45.7709 10.6677 -3.71268 GPRESSAVG: 90000 12.3744 30.5404 -46.2549 32.0538 -6.16911 10.0707 -48.437 10.0958 -6.12246 TIMING: 90000 CPU: 848.578, 0.00935953/step Wall: 848.578, 0.00935953/step, 0.0259987 hours remaining, 3806.226562 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 1939.2974 10504.9179 6969.1786 85.7706 -80458.0279 390.0927 0.0000 0.0000 24204.1412 -36364.6295 309.4100 -60568.7707 -36196.3085 310.3919 -482.4455 -447.0190 349020.4396 0.5057 0.0276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE equil3.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 -268.225 487.278 25.2593 487.278 137.528 -215.207 25.2593 -215.207 666.465 GPRESSURE: 90500 -159.261 277.864 -20.3087 354.907 188.67 -155.156 -43.7279 -274.579 547.409 PRESSAVG: 90500 -20.5869 -23.2222 -14.1989 -23.2222 -4.79575 -3.27228 -14.1989 -3.27228 1.62209 GPRESSAVG: 90500 -19.1438 -22.4957 -14.1066 -23.4669 -4.15262 -4.2684 -15.7015 -4.83736 2.27405 TIMING: 90500 CPU: 853.268, 0.0093798/step Wall: 853.268, 0.0093798/step, 0.0247522 hours remaining, 3806.226562 MB of memory in use. ENERGY: 90500 1866.1259 10519.1176 6962.6638 83.3617 -80875.9680 781.9756 0.0000 0.0000 24259.9680 -36402.7553 310.1236 -60662.7234 -36274.7410 310.6928 178.5894 192.2728 347996.6419 -7.9202 -7.0075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE equil3.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 48.4663 163.527 42.0086 163.527 178.709 -194.751 42.0086 -194.751 -815.678 GPRESSURE: 91000 -72.6715 179.049 -52.4194 201.687 255.851 -116.686 -97.9053 -193.572 -764.161 PRESSAVG: 91000 9.66543 -32.4762 -12.0877 -32.4762 7.63093 0.457191 -12.0877 0.457191 -4.13566 GPRESSAVG: 91000 8.55815 -32.8384 -12.8709 -31.5371 7.40215 -0.218885 -10.9289 0.677933 -5.41181 TIMING: 91000 CPU: 857.952, 0.00936766/step Wall: 857.952, 0.00936766/step, 0.0234191 hours remaining, 3806.226562 MB of memory in use. ENERGY: 91000 1901.0737 10324.4257 6961.2841 92.0379 -80630.3779 584.0061 0.0000 0.0000 24219.1315 -36548.4189 309.6016 -60767.5504 -36465.7725 310.2957 -196.1676 -193.6603 348878.3745 4.3869 3.5162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 862.524 LDB: ============== END OF LOAD BALANCING =============== 862.525 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 862.528 LDB: ============= START OF LOAD BALANCING ============== 862.901 LDB: Largest compute 3209 load 0.040174 is 12.4% of average load 0.323512 LDB: Average compute 0.011273 is 3.5% of average load 0.323512 LDB: TIME 862.906 LOAD: AVG 0.323512 MAX 0.356084 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.23 MB LDB: TIME 862.908 LOAD: AVG 0.323512 MAX 0.356084 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: TIME 862.913 LOAD: AVG 0.323512 MAX 0.340959 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: ============== END OF LOAD BALANCING =============== 862.916 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 862.92 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 539.598 18.1543 149.459 18.1543 667.268 144.189 149.459 144.189 -84.2112 GPRESSURE: 91500 411.971 57.6761 228.94 177.593 744.561 57.2703 18.2276 330.636 10.8462 PRESSAVG: 91500 15.4705 -17.0315 -69.719 -17.0315 4.43107 -9.63022 -69.719 -9.63022 -9.03165 GPRESSAVG: 91500 16.2291 -15.5548 -69.9921 -18.9812 2.2027 -11.1722 -68.9893 -8.44949 -7.27939 TIMING: 91500 CPU: 862.647, 0.00939041/step Wall: 862.647, 0.00939041/step, 0.0221718 hours remaining, 3806.226562 MB of memory in use. ENERGY: 91500 1917.9293 10580.7319 6893.9650 93.2051 -80845.6183 804.9861 0.0000 0.0000 24182.1560 -36372.6448 309.1289 -60554.8008 -36232.5455 310.5711 374.2181 389.1258 347381.4893 3.6233 3.7175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE equil3.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 -230.513 -27.208 -56.7444 -27.208 -548.445 -30.6821 -56.7444 -30.6821 589.595 GPRESSURE: 92000 -130.493 -66.9018 -138.153 -166.957 -538.786 -78.6166 53.4584 123.548 569.573 PRESSAVG: 92000 -0.739574 -38.5009 -26.206 -38.5009 2.21888 35.5803 -26.206 35.5803 1.37003 GPRESSAVG: 92000 -1.81528 -38.9126 -27.4431 -40.1384 3.44868 36.8378 -25.4434 32.7093 1.36695 TIMING: 92000 CPU: 867.282, 0.00926961/step Wall: 867.282, 0.00926961/step, 0.0205991 hours remaining, 3806.226562 MB of memory in use. ENERGY: 92000 1903.6938 10499.8154 6933.4321 74.2261 -80791.5757 563.7208 0.0000 0.0000 24365.5276 -36451.1598 311.4730 -60816.6874 -36327.2961 310.5753 -63.1208 -33.2351 349247.7470 0.9498 1.0001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 165.876 404.698 -25.8258 404.698 -720.928 -69.0997 -25.8258 -69.0997 -648.452 GPRESSURE: 92500 17.7961 285.648 27.0361 224.404 -672.601 -162.518 129.522 -21.3393 -450.558 PRESSAVG: 92500 10.9314 -17.2884 60.8423 -17.2884 -0.698245 10.8917 60.8423 10.8917 11.2476 GPRESSAVG: 92500 11.4994 -16.2306 59.7042 -15.9701 1.3965 12.3459 61.4331 11.3533 12.2598 TIMING: 92500 CPU: 871.928, 0.00929116/step Wall: 871.928, 0.00929116/step, 0.0193566 hours remaining, 3806.226562 MB of memory in use. ENERGY: 92500 1946.2370 10550.3458 6941.4146 82.5166 -80540.2479 440.5751 0.0000 0.0000 24309.1886 -36269.9701 310.7528 -60579.1588 -36035.1243 311.0827 -401.1679 -368.4542 349743.1798 7.1602 8.3852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 877.404 LDB: ============== END OF LOAD BALANCING =============== 877.405 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 877.408 LDB: ============= START OF LOAD BALANCING ============== 877.778 LDB: Largest compute 1206 load 0.041065 is 12.7% of average load 0.324337 LDB: Average compute 0.011273 is 3.5% of average load 0.324337 LDB: TIME 877.782 LOAD: AVG 0.324337 MAX 0.355175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.23 MB LDB: TIME 877.785 LOAD: AVG 0.324337 MAX 0.355175 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: TIME 877.791 LOAD: AVG 0.324337 MAX 0.341793 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: ============== END OF LOAD BALANCING =============== 877.794 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 877.798 WRITING COORDINATES TO DCD FILE equil3.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 -193.23 -274.128 -344.315 -274.128 -515.684 -43.3919 -344.315 -43.3919 -118.781 GPRESSURE: 93000 -145.397 -275.438 -350.538 -257.476 -588.719 -183.628 -227.687 -150.42 -77.4485 PRESSAVG: 93000 -7.13957 -2.72051 2.28323 -2.72051 5.483 4.65415 2.28323 4.65415 -14.4407 GPRESSAVG: 93000 -7.82405 -2.59969 3.97228 -1.21596 4.59254 5.38782 0.844327 4.88893 -13.8127 TIMING: 93000 CPU: 876.609, 0.00936321/step Wall: 876.609, 0.00936321/step, 0.0182062 hours remaining, 3806.226562 MB of memory in use. ENERGY: 93000 1879.5073 10500.2929 6962.2598 89.6287 -80775.1479 485.2690 0.0000 0.0000 24264.3141 -36593.8760 310.1792 -60858.1901 -36479.0330 311.4950 -275.8984 -270.5214 348891.0845 -5.3658 -5.6814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -570.483 -269.646 -395.795 -269.646 473.274 -53.6186 -395.795 -53.6186 33.9795 GPRESSURE: 93500 -432.306 -336.642 -305.147 -181.575 398.762 -245.571 -294.822 176.065 67.7631 PRESSAVG: 93500 1.13456 -44.3455 -20.548 -44.3455 11.9312 18.2476 -20.548 18.2476 -8.22099 GPRESSAVG: 93500 1.2911 -46.9154 -20.6603 -43.7502 11.5046 15.9918 -20.523 17.7362 -8.48815 TIMING: 93500 CPU: 881.265, 0.00931167/step Wall: 881.265, 0.00931167/step, 0.0168127 hours remaining, 3806.226562 MB of memory in use. ENERGY: 93500 1938.3971 10463.1152 6942.7958 84.0743 -80657.9967 545.3437 0.0000 0.0000 24150.1745 -36534.0961 308.7201 -60684.2706 -36391.8968 309.7556 -21.0763 11.4066 348452.4622 1.6149 1.4359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE equil3.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 -331.865 0.517824 299.234 0.517824 -143.813 -365.246 299.234 -365.246 138.487 GPRESSURE: 94000 -385.195 -79.4475 339.835 102.157 -48.0501 -263.064 355.659 -412.974 132.013 PRESSAVG: 94000 -1.60517 -26.252 4.25966 -26.252 -5.9297 -43.137 4.25966 -43.137 -0.257858 GPRESSAVG: 94000 -3.57107 -26.7969 3.93037 -25.8141 -4.29816 -43.3112 5.5827 -42.9706 0.0145688 TIMING: 94000 CPU: 885.915, 0.00929895/step Wall: 885.915, 0.00929895/step, 0.0154982 hours remaining, 3806.226562 MB of memory in use. ENERGY: 94000 1861.2257 10601.3139 6959.2558 88.0686 -80761.7473 489.2701 0.0000 0.0000 24165.2458 -36597.3674 308.9127 -60762.6132 -36456.0149 309.9791 -112.3970 -100.4106 347702.9441 -2.5976 -2.6182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -423.158 -104.824 69.6056 -104.824 -556.358 331.743 69.6056 331.743 -289.531 GPRESSURE: 94500 -378.185 -257.353 -1.08041 85.8032 -464.39 296.007 47.1564 226.585 -359.711 PRESSAVG: 94500 6.64188 6.88377 5.59452 6.88377 7.21171 28.5709 5.59452 28.5709 1.43238 GPRESSAVG: 94500 7.55969 7.74315 5.07146 6.38921 9.59537 29.167 7.17455 29.4943 0.989194 TIMING: 94500 CPU: 890.574, 0.00931852/step Wall: 890.574, 0.00931852/step, 0.0142366 hours remaining, 3806.226562 MB of memory in use. ENERGY: 94500 1919.3765 10434.8897 7020.8522 82.3301 -81228.7768 678.2483 0.0000 0.0000 24207.1949 -36885.8852 309.4490 -61093.0801 -36745.3792 309.5026 -423.0157 -400.7620 346368.9475 5.0953 6.0481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 892.342 LDB: ============== END OF LOAD BALANCING =============== 892.343 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 892.346 LDB: ============= START OF LOAD BALANCING ============== 892.713 LDB: Largest compute 3301 load 0.039844 is 12.2% of average load 0.325422 LDB: Average compute 0.011300 is 3.5% of average load 0.325422 LDB: TIME 892.717 LOAD: AVG 0.325422 MAX 0.354455 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3806.23 MB LDB: TIME 892.72 LOAD: AVG 0.325422 MAX 0.354455 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: TIME 892.724 LOAD: AVG 0.325422 MAX 0.342936 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3806.23 MB LDB: ============== END OF LOAD BALANCING =============== 892.727 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 892.73 WRITING COORDINATES TO DCD FILE equil3.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 87.7263 -76.5288 113.251 -76.5288 -642.591 -175.716 113.251 -175.716 -221.431 GPRESSURE: 95000 176.811 -96.6327 42.1808 -96.3309 -645.34 -105.473 -34.5632 -85.0695 -127.37 PRESSAVG: 95000 13.107 -27.4077 27.8101 -27.4077 0.0393315 -1.5515 27.8101 -1.5515 -12.6217 GPRESSAVG: 95000 12.5321 -27.2944 28.345 -29.2448 -1.52555 -0.632155 28.708 -3.80785 -10.4114 TIMING: 95000 CPU: 895.224, 0.00930074/step Wall: 895.224, 0.00930074/step, 0.0129177 hours remaining, 3806.226562 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 1867.9012 10561.1499 6922.7926 91.2048 -80646.9847 517.4110 0.0000 0.0000 24427.9478 -36258.5774 312.2710 -60686.5252 -35960.5729 310.0672 -258.7653 -198.6332 348526.1027 0.1749 0.1984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 347.011 -99.9967 60.7527 -99.9967 546.933 -505.656 60.7527 -505.656 373.305 GPRESSURE: 95500 396.067 -126.483 -156.157 -23.3233 589.41 -525.817 120.52 -377.359 417.663 PRESSAVG: 95500 6.19787 -61.5473 -7.2402 -61.5473 -13.1423 -31.5884 -7.2402 -31.5884 5.13908 GPRESSAVG: 95500 6.71146 -60.8567 -5.90965 -60.6072 -11.4 -30.304 -6.22374 -33.2779 4.74839 TIMING: 95500 CPU: 899.87, 0.00929078/step Wall: 899.87, 0.00929078/step, 0.0116135 hours remaining, 3806.226562 MB of memory in use. ENERGY: 95500 1906.1918 10411.4050 6923.6403 84.6561 -80786.9343 729.1916 0.0000 0.0000 24275.1349 -36456.7147 310.3175 -60731.8496 -36245.9566 311.4389 422.4165 467.7134 349010.1812 -0.6018 0.0199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE equil3.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 -429.012 -51.8561 -162.766 -51.8561 -348.61 143.196 -162.766 143.196 128.394 GPRESSURE: 96000 -397.573 12.3627 -82.7538 -27.2884 -381.777 180.411 -135.137 84.2893 141.787 PRESSAVG: 96000 4.93851 1.07833 -15.8668 1.07833 3.72801 11.0656 -15.8668 11.0656 8.06955 GPRESSAVG: 96000 2.67351 3.21867 -14.3748 0.461829 2.39809 10.6905 -15.3107 10.5859 7.98897 TIMING: 96000 CPU: 904.517, 0.00929369/step Wall: 904.517, 0.00929369/step, 0.0103263 hours remaining, 3812.226562 MB of memory in use. ENERGY: 96000 1840.9726 10416.4210 6947.7676 76.9815 -80775.4971 567.0232 0.0000 0.0000 24216.1809 -36710.1502 309.5639 -60926.3311 -36498.6424 310.4986 -216.4094 -212.5206 349492.1083 5.5787 4.3535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 907.218 LDB: ============== END OF LOAD BALANCING =============== 907.219 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 907.221 LDB: ============= START OF LOAD BALANCING ============== 907.592 LDB: Largest compute 3169 load 0.038752 is 11.9% of average load 0.325176 LDB: Average compute 0.011257 is 3.5% of average load 0.325176 LDB: TIME 907.596 LOAD: AVG 0.325176 MAX 0.352758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.23 MB LDB: TIME 907.599 LOAD: AVG 0.325176 MAX 0.352758 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3812.23 MB LDB: TIME 907.602 LOAD: AVG 0.325176 MAX 0.342678 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3812.23 MB LDB: ============== END OF LOAD BALANCING =============== 907.605 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 907.609 WRITING COORDINATES TO DCD FILE equil3.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 -85.3348 67.3663 -124.423 67.3663 899.89 -97.6022 -124.423 -97.6022 105.27 GPRESSURE: 96500 105.204 94.4284 20.1247 25.8486 698.12 -20.6019 19.5256 -244.214 140.371 PRESSAVG: 96500 14.3704 -35.5505 -38.8026 -35.5505 3.33237 42.122 -38.8026 42.122 -0.275883 GPRESSAVG: 96500 14.914 -34.6918 -37.2754 -37.9117 2.36693 43.318 -40.3649 40.5845 -0.186856 TIMING: 96500 CPU: 909.195, 0.00935685/step Wall: 909.195, 0.00935685/step, 0.00909693 hours remaining, 3812.226562 MB of memory in use. ENERGY: 96500 1869.5216 10322.0884 6937.6190 86.2148 -81072.8118 706.2398 0.0000 0.0000 24337.3233 -36813.8050 311.1125 -61151.1282 -36573.5906 308.8931 306.6084 314.5651 347240.6265 5.8090 5.6980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE equil3.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 -68.4363 -45.0457 -534.717 -45.0457 -27.5229 -62.7433 -534.717 -62.7433 -147.987 GPRESSURE: 97000 -148.102 -98.1867 -518.749 -145.408 2.3212 28.4478 -325.697 67.2021 -27.1668 PRESSAVG: 97000 20.4736 -41.2092 -46.2452 -41.2092 7.91484 12.3696 -46.2452 12.3696 -7.47331 GPRESSAVG: 97000 19.7296 -38.3295 -47.2623 -42.0797 7.83045 11.405 -46.6876 15.3714 -7.8122 TIMING: 97000 CPU: 913.855, 0.00932027/step Wall: 913.855, 0.00932027/step, 0.00776689 hours remaining, 3812.226562 MB of memory in use. ENERGY: 97000 1935.6198 10404.6476 6910.0661 77.0405 -81078.1077 778.4881 0.0000 0.0000 24427.1292 -36545.1164 312.2605 -60972.2456 -36287.6757 308.8867 -81.3154 -57.6490 348224.9827 6.9717 6.5826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 -582.063 -59.6911 251.865 -59.6911 -561.994 389.178 251.865 389.178 -385.466 GPRESSURE: 97500 -502.822 -12.4307 255.238 -81.3136 -421.195 443.165 208.544 188.589 -478.665 PRESSAVG: 97500 12.0484 3.55912 -0.903795 3.55912 15.8982 21.2205 -0.903794 21.2205 -2.84924 GPRESSAVG: 97500 11.2254 3.39559 -2.2671 6.81681 16.9012 22.5265 1.15398 21.4424 -3.84388 TIMING: 97500 CPU: 918.528, 0.0093449/step Wall: 918.528, 0.0093449/step, 0.00648951 hours remaining, 3812.226562 MB of memory in use. ENERGY: 97500 1915.3349 10461.4769 6895.1535 78.3445 -80493.5241 334.8330 0.0000 0.0000 24398.6533 -36409.7279 311.8965 -60808.3812 -36115.6332 309.5506 -509.8412 -467.5606 348844.9846 8.3658 8.0943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 922.143 LDB: ============== END OF LOAD BALANCING =============== 922.144 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 922.147 LDB: ============= START OF LOAD BALANCING ============== 922.517 LDB: Largest compute 1206 load 0.039200 is 12.1% of average load 0.324060 LDB: Average compute 0.011254 is 3.5% of average load 0.324060 LDB: TIME 922.522 LOAD: AVG 0.32406 MAX 0.355617 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.23 MB LDB: TIME 922.524 LOAD: AVG 0.32406 MAX 0.355617 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3812.23 MB LDB: TIME 922.528 LOAD: AVG 0.32406 MAX 0.341314 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3812.23 MB LDB: ============== END OF LOAD BALANCING =============== 922.531 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 922.535 WRITING COORDINATES TO DCD FILE equil3.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 -117.995 -252.266 144.075 -252.266 290.161 156.918 144.075 156.918 36.154 GPRESSURE: 98000 -164.479 -289.825 -22.3126 -396.432 575.103 171.498 191.645 277.776 -110.94 PRESSAVG: 98000 5.1663 -2.33411 14.5589 -2.33411 -13.1579 37.9994 14.5589 37.9994 15.2047 GPRESSAVG: 98000 4.24381 -3.86441 14.8429 -0.966254 -12.0432 37.1986 13.221 38.4305 14.2213 TIMING: 98000 CPU: 923.219, 0.00938354/step Wall: 923.219, 0.00938354/step, 0.00521308 hours remaining, 3812.226562 MB of memory in use. ENERGY: 98000 1925.3317 10438.0851 6969.3211 70.5616 -80902.0099 585.1186 0.0000 0.0000 24365.2897 -36548.3020 311.4700 -60913.5917 -36290.1392 310.3741 69.4400 99.8947 348426.3717 2.4044 2.1406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE equil3.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 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -794.383 -340.015 70.6493 -340.015 -216.107 94.7947 70.6493 94.7947 -1100.87 GPRESSURE: 98500 -879.056 -324.76 251.146 -270.866 -216.789 263.659 13.8444 -103.243 -1008.1 PRESSAVG: 98500 6.93676 -43.2111 -27.9542 -43.2111 -5.12178 -18.3017 -27.9542 -18.3017 3.15772 GPRESSAVG: 98500 9.17869 -42.7499 -28.1995 -42.7293 -7.69614 -20.1631 -28.505 -18.7374 3.57198 TIMING: 98500 CPU: 928.029, 0.00961979/step Wall: 928.029, 0.00961979/step, 0.00400825 hours remaining, 3812.226562 MB of memory in use. ENERGY: 98500 1935.5838 10611.3847 6939.8586 88.6413 -80827.8481 507.2746 0.0000 0.0000 24268.4726 -36476.6323 310.2323 -60745.1049 -36420.7085 311.5980 -703.7863 -701.3143 348883.9411 1.6576 1.6848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE equil3.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 360.708 -76.9461 320.713 -76.9461 -520.961 177.024 320.713 177.024 615.465 GPRESSURE: 99000 448.468 -74.7474 502.46 72.5611 -374.71 267.131 332.452 -112.118 489.614 PRESSAVG: 99000 11.2271 -8.55995 -26.5027 -8.55995 -5.06729 23.0033 -26.5027 23.0033 0.793995 GPRESSAVG: 99000 12.4553 -10.3456 -28.338 -7.85373 -5.24506 24.3834 -25.021 24.8544 2.06758 TIMING: 99000 CPU: 932.719, 0.00937998/step Wall: 932.719, 0.00937998/step, 0.00260555 hours remaining, 3812.226562 MB of memory in use. ENERGY: 99000 1859.4648 10279.8785 6864.3870 87.8195 -81029.3037 724.6967 0.0000 0.0000 24557.5963 -36655.4609 313.9283 -61213.0572 -36282.4997 309.2289 151.7372 187.7908 348806.2208 2.3179 3.0926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 937.265 LDB: ============== END OF LOAD BALANCING =============== 937.266 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 937.268 LDB: ============= START OF LOAD BALANCING ============== 937.642 LDB: Largest compute 1206 load 0.042004 is 12.9% of average load 0.324919 LDB: Average compute 0.011265 is 3.5% of average load 0.324919 LDB: TIME 937.646 LOAD: AVG 0.324919 MAX 0.354073 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.23 MB LDB: TIME 937.649 LOAD: AVG 0.324919 MAX 0.354073 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3812.23 MB LDB: TIME 937.653 LOAD: AVG 0.324919 MAX 0.342504 PROXIES: TOTAL 1086 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3812.23 MB LDB: ============== END OF LOAD BALANCING =============== 937.656 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 937.66 WRITING COORDINATES TO DCD FILE equil3.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 99500 TO 310 KELVIN. PRESSURE: 99500 -426.24 217.848 -326.639 217.848 -576.463 148.957 -326.639 148.957 -412.065 GPRESSURE: 99500 -343.649 127.654 -425.209 186.771 -560.577 179.878 -361.323 156.69 -465.487 PRESSAVG: 99500 -8.0846 29.5967 -39.8293 29.5967 1.28451 -8.88742 -39.8293 -8.88742 -0.687002 GPRESSAVG: 99500 -8.6726 28.9452 -39.3789 30.141 0.476126 -8.86586 -39.5963 -10.338 -1.60868 TIMING: 99500 CPU: 937.415, 0.00939065/step Wall: 937.415, 0.00939065/step, 0.00130426 hours remaining, 3812.226562 MB of memory in use. ENERGY: 99500 1937.3562 10428.1852 6891.6737 81.0321 -80809.5861 501.9957 0.0000 0.0000 24005.6464 -36963.6967 306.8725 -60969.3432 -36897.7065 310.4094 -471.5897 -456.5711 347569.4319 -2.4957 -3.2684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -11.0925 -137.584 -380.877 -137.584 176.062 279.205 -380.877 279.205 -370.946 GPRESSURE: 100000 60.8511 -44.8192 -223.914 -127.572 179.952 176.085 -396.428 306.607 -337.099 PRESSAVG: 100000 -15.8857 -27.105 11.804 -27.105 -3.02731 -72.3964 11.804 -72.3964 5.34695 GPRESSAVG: 100000 -14.5636 -27.557 10.1791 -28.6902 -3.08617 -72.1659 11.8285 -73.4885 6.62781 TIMING: 100000 CPU: 942.16, 0.00949171/step Wall: 942.16, 0.00949171/step, 0 hours remaining, 3812.226562 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 1926.2516 10337.0475 6845.7047 93.1090 -80882.2049 650.9480 0.0000 0.0000 24275.0656 -36754.0785 310.3166 -61029.1441 -36565.8682 309.5330 -68.6589 -32.0985 347551.2400 -4.5220 -3.6740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE equil3.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 equil3.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 944.054260 CPUTime: 944.054260 Memory: 3812.226562 MB [Partition 0][Node 0] End of program Application 5294596 resources: utime ~119823s, stime ~1253s, Rss ~51300, inblocks ~138608, outblocks ~1066473