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 0.079668 s Info: 3307.03 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil2.conf Info: Working in the current directory /work/users/tve045/TM31C_popc128_nocaps TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil1.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 75.443 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 equil2.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil2.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil2 Info: RESTART FILENAME equil2 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 -0.000220862 -0.000424134 -5.93879e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 72 72 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 1455283526 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil1.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: 1.09405 Info: TIME FOR READING PDB FILE: 0.167189 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 = 1.00529 g/cm^3 Info: ATOM DENSITY = 0.103169 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.47168 s, 3320.61 MB of memory in use Info: Startup phase 0 took 0.00127077 s, 3320.61 MB of memory in use Info: ADDED 113936 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.118502 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 0.00332308 s, 3330.48 MB of memory in use Info: Startup phase 3 took 0.000963926 s, 3330.48 MB of memory in use Info: Startup phase 4 took 0.000447989 s, 3330.48 MB of memory in use Info: Startup phase 5 took 0.000217915 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 0.0503721 -0.0240357 0.0586455 Info: LARGEST PATCH (50) HAS 479 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 0.0236211 s, 3338.12 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 0.00679708 s, 3338.12 MB of memory in use Info: Startup phase 8 took 0.00520682 s, 3338.12 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.015022 s, 3338.12 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: Startup phase 10 took 0.00162601 s, 3338.12 MB of memory in use Info: useSync: 1 useProxySync: 0 Info: Startup phase 11 took 0.00113201 s, 3338.12 MB of memory in use Info: Startup phase 12 took 0.000108957 s, 3338.12 MB of memory in use Info: Finished startup at 1.64992 s, 3338.12 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. PRESSURE: 0 -316.683 233.315 -92.7563 233.315 -367.284 171.321 -92.7563 171.321 -49.9317 GPRESSURE: 0 -201.841 258.757 -134.95 169.781 -507.49 176.946 -45.8317 161.96 31.3659 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1838.6914 10513.6433 6941.2125 90.0410 -80359.9541 475.9384 0.0000 0.0000 24403.5056 -36096.9218 311.9585 -60500.4275 -35915.9676 311.9585 -244.6329 -225.9882 349127.6343 -244.6329 -225.9882 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.78813 LDB: ============== END OF LOAD BALANCING =============== 1.78937 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.79133 LDB: ============= START OF LOAD BALANCING ============== 2.22238 LDB: Largest compute 1246 load 0.111196 is 44.0% of average load 0.252452 LDB: Average compute 0.010865 is 4.3% of average load 0.252452 LDB: Partitioning computes with target load 0.025245 LDB: Increased migratable compute count from 2352 to 2892 LDB: Largest unpartitionable compute is 0.013805 LDB: ============== END OF LOAD BALANCING =============== 2.22756 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.23172 Info: Initial time: 128 CPUs 0.0135092 s/step 0.0781781 days/ns 3338.12 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.34082 LDB: ============== END OF LOAD BALANCING =============== 2.34203 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.34496 LDB: ============= START OF LOAD BALANCING ============== 2.77538 LDB: Largest compute 172 load 0.027042 is 10.8% of average load 0.249932 LDB: Average compute 0.008798 is 3.5% of average load 0.249932 LDB: TIME 2.77946 LOAD: AVG 0.249932 MAX 0.428431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3338.12 MB LDB: TIME 2.78871 LOAD: AVG 0.249932 MAX 0.299848 PROXIES: TOTAL 1012 MAXPE 20 MAXPATCH 17 TorusLB MEM: 3338.12 MB LDB: ============== END OF LOAD BALANCING =============== 2.79744 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.80225 Info: Initial time: 128 CPUs 0.0133383 s/step 0.0771894 days/ns 3356.12 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.2214 LDB: Largest compute 3366 load 0.039414 is 12.1% of average load 0.324603 LDB: Average compute 0.011370 is 3.5% of average load 0.324603 LDB: TIME 3.22535 LOAD: AVG 0.324603 MAX 0.409613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3380.12 MB LDB: TIME 3.22741 LOAD: AVG 0.324603 MAX 0.409613 PROXIES: TOTAL 1012 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3380.12 MB LDB: TIME 3.26849 LOAD: AVG 0.324603 MAX 0.342184 PROXIES: TOTAL 1133 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3380.12 MB LDB: ============== END OF LOAD BALANCING =============== 3.27305 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.27734 Info: Initial time: 128 CPUs 0.0104506 s/step 0.060478 days/ns 3380.12 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.69715 LDB: Largest compute 1942 load 0.038494 is 11.7% of average load 0.328430 LDB: Average compute 0.011402 is 3.5% of average load 0.328430 LDB: TIME 3.70116 LOAD: AVG 0.32843 MAX 0.384284 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3386.12 MB LDB: TIME 3.70339 LOAD: AVG 0.32843 MAX 0.384284 PROXIES: TOTAL 1133 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3386.12 MB LDB: TIME 3.71697 LOAD: AVG 0.32843 MAX 0.346246 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3386.12 MB LDB: ============== END OF LOAD BALANCING =============== 3.72018 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.72375 Info: Benchmark time: 128 CPUs 0.0103181 s/step 0.0597111 days/ns 3386.12 MB memory Info: Benchmark time: 128 CPUs 0.00944635 s/step 0.0546664 days/ns 3386.12 MB memory Info: Benchmark time: 128 CPUs 0.0094111 s/step 0.0544624 days/ns 3386.12 MB memory Info: Benchmark time: 128 CPUs 0.0093862 s/step 0.0543183 days/ns 3398.12 MB memory Info: Benchmark time: 128 CPUs 0.00935965 s/step 0.0541647 days/ns 3398.12 MB memory Info: Benchmark time: 128 CPUs 0.00930517 s/step 0.0538494 days/ns 3398.12 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.024 seconds, 3584.125 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, 3584.125 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 248.107 137.553 128.427 137.553 323.94 176.136 128.427 176.136 -151.63 GPRESSURE: 500 253.386 220.173 57.8076 129.208 353.296 139.184 12.853 -60.4144 -56.3957 PRESSAVG: 500 24.6228 6.85524 16.5076 6.85524 -39.4352 -6.49876 16.5076 -6.49876 10.8024 GPRESSAVG: 500 23.8671 7.19293 15.405 8.08844 -38.0755 -6.58629 16.957 -6.49679 9.81733 TIMING: 500 CPU: 5.31943, 0.0105239/step Wall: 5.31943, 0.0105239/step, 0.290869 hours remaining, 3584.125000 MB of memory in use. ENERGY: 500 1929.3038 10442.7432 6913.5300 100.6398 -80879.2014 893.6873 0.0000 0.0000 24315.8280 -36283.4692 310.8377 -60599.2973 -36090.2984 310.8971 140.1391 183.4288 349350.9481 -1.3367 -1.4637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.008 seconds, 3638.125 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, 3638.125 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -177.331 115.308 363.869 115.308 -815.975 280.708 363.869 280.708 -360.373 GPRESSURE: 1000 -160.561 88.506 497.303 107.474 -791.979 452.286 261.001 77.5784 -376.051 PRESSAVG: 1000 20.121 -5.75935 -19.576 -5.75935 -165.251 -6.86985 -19.576 -6.86985 -11.3801 GPRESSAVG: 1000 18.7263 -8.50604 -18.946 -5.07112 -164.896 -6.91018 -20.3008 -6.00737 -9.80764 TIMING: 1000 CPU: 10.0393, 0.00943984/step Wall: 10.0393, 0.00943984/step, 0.259595 hours remaining, 3638.125000 MB of memory in use. ENERGY: 1000 1947.6147 10519.7121 6937.1435 79.4088 -80663.3787 531.6194 0.0000 0.0000 24255.4300 -36392.4502 310.0656 -60647.8802 -36200.6438 310.5591 -451.2264 -442.8639 348828.3005 -52.1700 -51.9925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.040 seconds, 3662.125 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, 3662.125 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -10.4211 -160.491 -213.767 -160.491 -43.5257 -50.3126 -213.767 -50.3126 337.849 GPRESSURE: 1500 95.4698 17.9655 -140.014 -116.634 -108.231 -28.2843 -195.727 -206.648 332.075 PRESSAVG: 1500 49.3797 -61.9726 1.79394 -61.9726 -112.587 1.91817 1.79394 1.91817 -9.33685 GPRESSAVG: 1500 48.6625 -59.9835 3.00062 -63.5221 -113.131 0.924574 0.766915 1.42069 -8.96722 TIMING: 1500 CPU: 14.8295, 0.00958039/step Wall: 14.8295, 0.00958039/step, 0.26213 hours remaining, 3662.125000 MB of memory in use. ENERGY: 1500 1880.4712 10416.3218 6893.1713 88.8417 -80787.5532 555.9424 0.0000 0.0000 24153.0549 -36799.7499 308.7569 -60952.8048 -36653.8119 310.1029 94.6340 106.4379 348831.2107 -24.1813 -24.4785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 18.5751 LDB: ============== END OF LOAD BALANCING =============== 18.5761 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18.5787 LDB: ============= START OF LOAD BALANCING ============== 18.9681 LDB: Largest compute 1942 load 0.044027 is 13.7% of average load 0.322243 LDB: Average compute 0.011169 is 3.5% of average load 0.322243 LDB: TIME 18.9722 LOAD: AVG 0.322243 MAX 0.370694 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3662.12 MB LDB: TIME 18.9742 LOAD: AVG 0.322243 MAX 0.370694 PROXIES: TOTAL 1121 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3662.12 MB LDB: TIME 18.98 LOAD: AVG 0.322243 MAX 0.339715 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3662.12 MB LDB: ============== END OF LOAD BALANCING =============== 18.9828 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18.9862 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.008 seconds, 3686.125 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, 3686.125 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -193.939 -83.6023 -12.6022 -83.6023 159.031 33.3607 -12.6022 33.3607 451.949 GPRESSURE: 2000 -117.107 -119.168 65.3608 -228.271 26.2705 -78.753 33.0225 110.369 513.94 PRESSAVG: 2000 -58.9002 -47.9201 20.6983 -47.9201 -167.944 -33.1541 20.6983 -33.1541 -3.21476 GPRESSAVG: 2000 -60.8509 -46.556 21.9077 -48.4039 -166.962 -31.7277 19.4885 -32.9318 -3.68841 TIMING: 2000 CPU: 19.5947, 0.00953031/step Wall: 19.5947, 0.00953031/step, 0.259436 hours remaining, 3686.125000 MB of memory in use. ENERGY: 2000 1840.5471 10392.6709 6887.7090 99.5388 -81116.8999 836.1352 0.0000 0.0000 24272.3402 -36787.9587 310.2818 -61060.2989 -36588.7025 308.2489 139.0138 141.0343 349880.3077 -76.6863 -77.1672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE equil2.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, 3698.125 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, 3698.125 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -393.023 -63.4678 229.863 -63.4678 -422.058 165.792 229.863 165.792 344.489 GPRESSURE: 2500 -438.2 91.9657 252.127 29.3989 -322.061 32.0621 107.545 129.871 370.943 PRESSAVG: 2500 -125.274 -6.89601 63.4636 -6.89601 -130.41 5.08175 63.4636 5.08175 16.988 GPRESSAVG: 2500 -124.381 -6.0647 61.5214 -6.84156 -127.815 5.86259 61.7314 5.40427 17.2899 TIMING: 2500 CPU: 24.2445, 0.00929964/step Wall: 24.2445, 0.00929964/step, 0.251865 hours remaining, 3698.125000 MB of memory in use. ENERGY: 2500 1918.5982 10240.9312 6924.4178 93.6744 -80910.3419 776.0255 0.0000 0.0000 24406.8824 -36549.8123 312.0017 -60956.6948 -36278.2722 308.2709 -156.8642 -129.7727 350317.8125 -79.5654 -78.3021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.008 seconds, 3716.125 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 395.908 1.89765 80.4152 1.89765 -259.814 -77.2165 80.4152 -77.2165 -239.66 GPRESSURE: 3000 297.414 -143.732 3.02453 79.1444 -270.404 -80.2139 46.5031 28.0423 -95.6941 PRESSAVG: 3000 48.4135 1.61555 57.3645 1.61555 -90.0393 -33.5287 57.3645 -33.5287 -10.655 GPRESSAVG: 3000 46.3792 0.931032 57.3825 2.73923 -88.8185 -33.2205 57.5744 -32.9046 -10.4771 TIMING: 3000 CPU: 28.8916, 0.00929414/step Wall: 28.8916, 0.00929414/step, 0.250425 hours remaining, 3716.125000 MB of memory in use. ENERGY: 3000 1896.4167 10425.0433 6936.0727 89.0189 -80738.2441 638.6330 0.0000 0.0000 24341.7248 -36411.3348 311.1687 -60753.0596 -36243.5896 310.4021 -34.5221 -22.8946 349764.2224 -17.4270 -17.6388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 33.5003 LDB: ============== END OF LOAD BALANCING =============== 33.5014 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33.5039 LDB: ============= START OF LOAD BALANCING ============== 33.873 LDB: Largest compute 1942 load 0.044301 is 13.7% of average load 0.323427 LDB: Average compute 0.011223 is 3.5% of average load 0.323427 LDB: TIME 33.877 LOAD: AVG 0.323427 MAX 0.35161 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3716.12 MB LDB: TIME 33.8791 LOAD: AVG 0.323427 MAX 0.35161 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3716.12 MB LDB: TIME 33.8844 LOAD: AVG 0.323427 MAX 0.340907 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3716.12 MB LDB: ============== END OF LOAD BALANCING =============== 33.8869 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33.8904 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.008 seconds, 3722.125 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 -19.6587 -434.697 -152.924 -434.697 -526.927 112.008 -152.924 112.008 -337.314 GPRESSURE: 3500 29.784 -220.842 -119.91 -370.818 -613.323 2.11145 -318.266 370.365 -209.728 PRESSAVG: 3500 19.9423 -16.0331 -17.4668 -16.0331 -111.49 -61.301 -17.4668 -61.301 -10.7423 GPRESSAVG: 3500 19.1514 -15.7814 -18.1312 -15.824 -110.069 -60.7559 -16.6281 -61.2197 -9.3226 TIMING: 3500 CPU: 33.569, 0.00935488/step Wall: 33.569, 0.00935488/step, 0.250763 hours remaining, 3722.125000 MB of memory in use. ENERGY: 3500 1891.8960 10472.4796 6996.7231 83.7835 -80721.3611 565.2712 0.0000 0.0000 24306.5255 -36404.6821 310.7188 -60711.2077 -36203.4342 310.5928 -294.6331 -264.4224 348557.2112 -34.0967 -33.4133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.011 seconds, 3728.125 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 -146.402 64.395 -286.157 64.395 -448.822 -49.2784 -286.157 -49.2784 -474.223 GPRESSURE: 4000 -148.67 152.217 -301.365 127.859 -445.367 -105.862 -205.87 60.5131 -378.159 PRESSAVG: 4000 63.768 -4.44428 68.3747 -4.44428 -76.1516 -16.8971 68.3747 -16.8971 -8.75183 GPRESSAVG: 4000 62.7452 -5.02233 67.7242 -4.38294 -76.7724 -16.3333 69.2147 -18.8622 -8.80511 TIMING: 4000 CPU: 38.2381, 0.00933809/step Wall: 38.2381, 0.00933809/step, 0.249016 hours remaining, 3728.125000 MB of memory in use. ENERGY: 4000 1895.6355 10518.4039 6926.0760 90.8860 -80596.2984 524.6956 0.0000 0.0000 24186.7507 -36453.8506 309.1877 -60640.6014 -36302.9991 310.9202 -356.4822 -324.0655 349061.5769 -7.0451 -7.6108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.009 seconds, 3734.125 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 242.009 -36.9258 47.6665 -36.9258 247.044 -186.78 47.6665 -186.78 -43.8843 GPRESSURE: 4500 219.527 -42.7686 -12.3138 -110.372 218.191 -124.986 96.9961 -37.763 152.681 PRESSAVG: 4500 -82.545 -3.71606 60.1137 -3.71606 -101.025 -23.9827 60.1137 -23.9827 12.5616 GPRESSAVG: 4500 -82.3527 -4.62558 60.4856 -4.18014 -100.73 -24.7455 59.1691 -25.6443 11.0999 TIMING: 4500 CPU: 42.8871, 0.00929802/step Wall: 42.8871, 0.00929802/step, 0.246656 hours remaining, 3734.125000 MB of memory in use. ENERGY: 4500 1947.4494 10329.0325 6946.8309 89.2421 -80868.2681 684.2278 0.0000 0.0000 24121.4802 -36750.0053 308.3533 -60871.4856 -36630.9464 309.8838 148.3897 196.8000 349339.2795 -57.0028 -57.3275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 48.3821 LDB: ============== END OF LOAD BALANCING =============== 48.3832 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48.3857 LDB: ============= START OF LOAD BALANCING ============== 48.7546 LDB: Largest compute 2938 load 0.044699 is 13.8% of average load 0.323346 LDB: Average compute 0.011192 is 3.5% of average load 0.323346 LDB: TIME 48.7587 LOAD: AVG 0.323346 MAX 0.351482 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3734.12 MB LDB: TIME 48.7611 LOAD: AVG 0.323346 MAX 0.351482 PROXIES: TOTAL 1117 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3734.12 MB LDB: TIME 48.7647 LOAD: AVG 0.323346 MAX 0.340852 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3734.12 MB LDB: ============== END OF LOAD BALANCING =============== 48.7674 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48.7708 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.009 seconds, 3734.125 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 -145.763 -11.0114 -95.5931 -11.0114 195.128 -46.0997 -95.5931 -46.0997 -279.753 GPRESSURE: 5000 -249.878 0.458891 -142.081 50.7264 278.952 55.4427 -77.0645 -70.3701 -196.779 PRESSAVG: 5000 -50.8253 -8.81704 -13.03 -8.81704 -117.298 -67.1474 -13.03 -67.1474 18.9128 GPRESSAVG: 5000 -52.5512 -8.33362 -13.4881 -9.71185 -115.519 -68.7012 -12.7774 -69.0783 17.9589 TIMING: 5000 CPU: 47.5299, 0.00928566/step Wall: 47.5299, 0.00928566/step, 0.245038 hours remaining, 3734.125000 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 1876.8991 10467.0089 6997.2838 91.8642 -80775.0307 591.8719 0.0000 0.0000 24263.6876 -36486.4152 310.1712 -60750.1028 -36318.5436 310.2986 -76.7962 -55.9017 349390.8093 -49.7368 -50.0370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE equil2.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 309.775 -71.7502 -105.854 -71.7502 5.25856 161.373 -105.854 161.373 9.1846 GPRESSURE: 5500 330.005 52.9692 -158.452 -188.616 88.7561 55.7005 -33.4039 153.621 43.2812 PRESSAVG: 5500 -120.563 34.1383 6.1898 34.1383 -120.263 -27.952 6.1898 -27.952 -10.1789 GPRESSAVG: 5500 -120.913 33.167 5.0821 35.3252 -120.7 -27.2818 5.12933 -26.9797 -9.17249 TIMING: 5500 CPU: 52.2165, 0.00937321/step Wall: 52.2165, 0.00937321/step, 0.246047 hours remaining, 3746.125000 MB of memory in use. ENERGY: 5500 1868.3072 10397.0996 6887.3735 92.3681 -80528.9390 577.1077 0.0000 0.0000 24189.0085 -36517.6745 309.2165 -60706.6830 -36366.2904 309.7594 108.0727 154.0142 349734.6631 -83.6683 -83.5953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE equil2.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 92.35 -80.0296 186.512 -80.0296 359.883 -454.628 186.512 -454.628 435.296 GPRESSURE: 6000 145.875 68.4405 211.12 -137.599 275.939 -500.538 156.666 -323.361 474.057 PRESSAVG: 6000 -78.579 1.43235 -19.7164 1.43235 -67.4249 -43.084 -19.7164 -43.084 19.2885 GPRESSAVG: 6000 -75.9053 1.47791 -18.7676 0.841702 -67.3596 -42.5439 -19.6858 -44.445 19.9585 TIMING: 6000 CPU: 56.8944, 0.00935575/step Wall: 56.8944, 0.00935576/step, 0.244289 hours remaining, 3752.125000 MB of memory in use. ENERGY: 6000 1909.7021 10414.1080 6971.3383 93.2066 -80888.5368 620.4975 0.0000 0.0000 23953.1790 -36926.5053 306.2018 -60879.6844 -36903.5951 309.9112 295.8430 298.6235 347211.6587 -42.2385 -41.1021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE equil2.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 -587.183 -52.0207 198.082 -52.0207 -564.43 -291.348 198.082 -291.348 -84.5765 GPRESSURE: 6500 -513.847 -126.953 141.044 65.7954 -453.359 -289.154 245.676 -219.763 -225.287 PRESSAVG: 6500 -41.2482 -12.8759 36.0771 -12.8759 -0.109548 -20.6867 36.0771 -20.6867 4.36958 GPRESSAVG: 6500 -40.7646 -13.2906 35.8375 -12.2768 0.371407 -21.3837 35.6381 -20.4941 5.05002 TIMING: 6500 CPU: 61.5693, 0.00934988/step Wall: 61.5693, 0.00934988/step, 0.242837 hours remaining, 3758.125000 MB of memory in use. ENERGY: 6500 1906.3229 10332.5406 6993.8617 85.3624 -81198.8992 763.1815 0.0000 0.0000 24042.0668 -37075.5633 307.3381 -61117.6300 -36990.3541 308.3697 -412.0629 -397.4979 348637.1916 -12.3294 -11.7810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 63.3908 LDB: ============== END OF LOAD BALANCING =============== 63.3919 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63.3944 LDB: ============= START OF LOAD BALANCING ============== 63.7731 LDB: Largest compute 1942 load 0.042557 is 13.1% of average load 0.323895 LDB: Average compute 0.011232 is 3.5% of average load 0.323895 LDB: TIME 63.7773 LOAD: AVG 0.323895 MAX 0.360382 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3758.12 MB LDB: TIME 63.7795 LOAD: AVG 0.323895 MAX 0.360382 PROXIES: TOTAL 1113 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3758.12 MB LDB: TIME 63.7827 LOAD: AVG 0.323895 MAX 0.341315 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3758.12 MB LDB: ============== END OF LOAD BALANCING =============== 63.7852 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63.7885 WRITING COORDINATES TO DCD FILE equil2.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 67.5433 -10.3932 -111.769 -10.3932 -328.465 -98.0372 -111.769 -98.0372 -355.585 GPRESSURE: 7000 117.663 -61.4637 -186.151 20.1341 -248.621 -216.846 -214.932 -260.369 -404.531 PRESSAVG: 7000 -73.8618 -38.0836 47.1049 -38.0836 -13.3086 -56.9306 47.1049 -56.9306 7.45329 GPRESSAVG: 7000 -73.8072 -35.1957 47.2144 -36.8058 -12.3422 -59.1969 44.624 -58.1479 7.65501 TIMING: 7000 CPU: 66.2423, 0.00934585/step Wall: 66.2423, 0.00934585/step, 0.241435 hours remaining, 3758.125000 MB of memory in use. ENERGY: 7000 1927.7679 10522.0126 6941.3187 96.0795 -80911.8932 573.2458 0.0000 0.0000 24475.0352 -36376.4336 312.8729 -60851.4687 -36051.2921 307.6986 -205.5023 -178.4963 349057.8290 -26.5724 -26.1648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE equil2.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 37.3443 -94.6436 365.728 -94.6436 481.364 -221.628 365.728 -221.628 -669.908 GPRESSURE: 7500 126.462 -8.09435 421.431 18.3668 422.787 -59.8445 334.309 -34.9043 -562.631 PRESSAVG: 7500 -64.3189 20.8917 -36.9502 20.8917 -34.3638 -63.8939 -36.9502 -63.8939 -3.65457 GPRESSAVG: 7500 -64.0696 21.7182 -36.8619 20.5127 -35.1309 -62.6979 -34.9544 -63.6969 -4.81582 TIMING: 7500 CPU: 70.8934, 0.00930226/step Wall: 70.8934, 0.00930226/step, 0.239016 hours remaining, 3764.125000 MB of memory in use. ENERGY: 7500 1916.5032 10644.9647 6948.9376 87.1765 -81172.5953 784.7610 0.0000 0.0000 24412.3784 -36377.8738 312.0719 -60790.2522 -36102.4769 310.5997 -50.3999 -4.4604 348354.8486 -34.1124 -34.6721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE equil2.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 -127.426 112.723 27.9747 112.723 -323.465 -245.124 27.9747 -245.124 -64.8881 GPRESSURE: 8000 -114.007 113.774 -197.212 109.215 -82.2956 -243.305 8.40407 -34.1638 -207.161 PRESSAVG: 8000 2.01624 1.04447 24.1831 1.04447 63.4821 -34.7437 24.1831 -34.7437 -6.72622 GPRESSAVG: 8000 2.79806 -0.578497 22.5202 1.60433 61.6301 -35.3875 24.9652 -35.8981 -7.67202 TIMING: 8000 CPU: 75.5522, 0.00931765/step Wall: 75.5522, 0.00931765/step, 0.238118 hours remaining, 3764.125000 MB of memory in use. ENERGY: 8000 1950.9778 10469.1317 6960.6808 76.2519 -80981.1616 620.6122 0.0000 0.0000 24195.2100 -36708.2972 309.2958 -60903.5073 -36543.6893 309.2400 -171.9263 -134.4880 347808.8107 19.5907 18.9187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 78.3024 LDB: ============== END OF LOAD BALANCING =============== 78.3035 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78.306 LDB: ============= START OF LOAD BALANCING ============== 78.6833 LDB: Largest compute 125 load 0.044127 is 13.5% of average load 0.326002 LDB: Average compute 0.011282 is 3.5% of average load 0.326002 LDB: TIME 78.6874 LOAD: AVG 0.326002 MAX 0.364192 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3764.12 MB LDB: TIME 78.6895 LOAD: AVG 0.326002 MAX 0.364192 PROXIES: TOTAL 1112 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3764.12 MB LDB: TIME 78.6936 LOAD: AVG 0.326002 MAX 0.343395 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3764.12 MB LDB: ============== END OF LOAD BALANCING =============== 78.696 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78.6994 WRITING COORDINATES TO DCD FILE equil2.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 260.111 -73.8832 209.946 -73.8832 -260.297 27.4109 209.946 27.4109 -485.397 GPRESSURE: 8500 306.396 19.432 229.697 -77.043 -234.863 -78.061 197.066 -128.321 -576.351 PRESSAVG: 8500 113.741 -25.136 -33.6145 -25.136 12.0744 -40.0272 -33.6145 -40.0272 8.08988 GPRESSAVG: 8500 112.863 -24.3229 -32.4486 -23.7973 12.029 -39.7898 -33.7636 -38.4242 8.5502 TIMING: 8500 CPU: 80.2201, 0.00933585/step Wall: 80.2201, 0.00933585/step, 0.237286 hours remaining, 3764.125000 MB of memory in use. ENERGY: 8500 1951.7624 10354.3116 6978.0666 89.7074 -81095.4350 743.3990 0.0000 0.0000 24155.2238 -36822.9642 308.7846 -60978.1880 -36671.7690 309.4680 -161.8606 -168.2727 347734.1376 44.6351 44.4808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE equil2.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 318.819 69.0896 108.223 69.0896 -520.743 45.0428 108.223 45.0428 -88.8752 GPRESSURE: 9000 229.932 99.4152 86.6357 163.31 -367.725 107.907 163.925 266.684 5.40905 PRESSAVG: 9000 93.6793 -35.2504 35.6617 -35.2504 -44.4152 -44.655 35.6617 -44.655 -3.3921 GPRESSAVG: 9000 93.3022 -36.0003 33.7679 -35.4842 -42.9799 -45.4372 35.2009 -43.4704 -4.34045 TIMING: 9000 CPU: 84.8755, 0.00931071/step Wall: 84.8755, 0.00931071/step, 0.235354 hours remaining, 3764.125000 MB of memory in use. ENERGY: 9000 1877.8136 10349.8214 6892.4389 89.0205 -81216.0393 724.0325 0.0000 0.0000 24343.8107 -36939.1017 311.1954 -61282.9124 -36709.0956 308.6818 -96.9332 -44.1281 347878.7146 15.2907 15.3273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE equil2.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 114.515 121.036 308.221 121.036 -103.354 -119.262 308.221 -119.262 666.045 GPRESSURE: 9500 16.6901 97.9501 320.847 30.4043 46.8708 57.2453 318.272 -195.098 648.856 PRESSAVG: 9500 60.0524 -28.0363 -3.91433 -28.0363 -13.8656 -14.3036 -3.91433 -14.3036 9.95449 GPRESSAVG: 9500 58.5172 -29.0409 -2.51591 -28.0319 -13.619 -12.0675 -5.26527 -15.6367 10.4925 TIMING: 9500 CPU: 89.5278, 0.00930464/step Wall: 89.5278, 0.00930464/step, 0.233908 hours remaining, 3770.125000 MB of memory in use. ENERGY: 9500 1895.4097 10434.3360 6951.1460 78.3538 -80760.6103 546.2361 0.0000 0.0000 24116.7896 -36738.3391 308.2933 -60855.1287 -36568.6488 309.4034 225.7353 237.4723 348354.3889 18.7138 18.4635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 93.2004 LDB: ============== END OF LOAD BALANCING =============== 93.2014 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93.2039 LDB: ============= START OF LOAD BALANCING ============== 93.5742 LDB: Largest compute 1942 load 0.042341 is 13.1% of average load 0.323480 LDB: Average compute 0.011217 is 3.5% of average load 0.323480 LDB: TIME 93.5784 LOAD: AVG 0.32348 MAX 0.351732 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3770.12 MB LDB: TIME 93.5806 LOAD: AVG 0.32348 MAX 0.351732 PROXIES: TOTAL 1110 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3770.12 MB LDB: TIME 93.586 LOAD: AVG 0.32348 MAX 0.340959 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3770.12 MB LDB: ============== END OF LOAD BALANCING =============== 93.5886 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93.5923 WRITING COORDINATES TO DCD FILE equil2.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 -506.87 -108.896 83.073 -108.896 118.833 131.276 83.073 131.276 -181.381 GPRESSURE: 10000 -270.231 -98.244 133.061 15.5306 4.58306 174.092 -7.65526 -181.857 -254.299 PRESSAVG: 10000 -80.8143 -19.5667 35.3421 -19.5667 -102.234 -18.3426 35.3421 -18.3426 -11.2372 GPRESSAVG: 10000 -79.8933 -20.1446 35.5596 -18.448 -101.584 -19.4364 35.7585 -18.6105 -12.1163 TIMING: 10000 CPU: 94.1903, 0.00932494/step Wall: 94.1903, 0.00932495/step, 0.233124 hours remaining, 3776.125000 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 1912.5832 10329.0344 6992.8515 86.6013 -80434.0080 370.0383 0.0000 0.0000 24238.1455 -36504.7537 309.8447 -60742.8992 -36344.9534 309.7401 -189.8059 -173.3155 349545.5186 -64.7619 -64.5313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE equil2.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 26.8784 -144.838 -363.699 -144.838 -431.694 134.365 -363.699 134.365 323.11 GPRESSURE: 10500 -32.7229 -270.515 -429.417 -125.69 -361.384 147.492 -421.543 38.2782 391.063 PRESSAVG: 10500 37.1159 -45.9996 54.866 -45.9996 -65.0969 11.6291 54.866 11.6291 5.70776 GPRESSAVG: 10500 37.874 -48.602 56.2758 -45.4239 -64.8507 10.7078 54.7155 11.3095 4.52387 TIMING: 10500 CPU: 98.8683, 0.00935608/step Wall: 98.8683, 0.00935608/step, 0.232603 hours remaining, 3776.125000 MB of memory in use. ENERGY: 10500 1899.6268 10428.2855 6940.4057 85.8007 -80867.5790 699.5786 0.0000 0.0000 24260.2759 -36553.6058 310.1276 -60813.8817 -36406.5984 310.3611 -27.2353 -1.0148 348567.0418 -7.4244 -7.4843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE equil2.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 454.959 -8.4648 -102.595 -8.4648 238.112 24.0867 -102.595 24.0867 -238.603 GPRESSURE: 11000 551.949 -245.911 -44.1653 96.3255 185.4 43.9851 -216.939 94.4662 -138.576 PRESSAVG: 11000 76.0923 5.34768 -6.73856 5.34768 22.3671 -31.8022 -6.73856 -31.8022 5.3176 GPRESSAVG: 11000 76.1008 4.7711 -9.24865 3.70005 22.8655 -31.6975 -4.12085 -31.1175 4.69768 TIMING: 11000 CPU: 103.546, 0.00935522/step Wall: 103.546, 0.00935522/step, 0.231282 hours remaining, 3782.125000 MB of memory in use. ENERGY: 11000 1886.5555 10390.0874 6921.7160 102.7080 -80762.4136 667.4787 0.0000 0.0000 24523.7520 -36270.1160 313.4957 -60793.8680 -35926.3415 309.9042 151.4894 199.5910 348732.4710 34.5923 34.5547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 108.217 LDB: ============== END OF LOAD BALANCING =============== 108.218 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.22 LDB: ============= START OF LOAD BALANCING ============== 108.599 LDB: Largest compute 1942 load 0.043272 is 13.3% of average load 0.324489 LDB: Average compute 0.011254 is 3.5% of average load 0.324489 LDB: TIME 108.604 LOAD: AVG 0.324489 MAX 0.360518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3782.12 MB LDB: TIME 108.606 LOAD: AVG 0.324489 MAX 0.360518 PROXIES: TOTAL 1105 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3782.12 MB LDB: TIME 108.61 LOAD: AVG 0.324489 MAX 0.341813 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3782.12 MB LDB: ============== END OF LOAD BALANCING =============== 108.612 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.616 WRITING COORDINATES TO DCD FILE equil2.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 -656.125 129.258 125.181 129.258 -458.596 -175.137 125.181 -175.137 -112.242 GPRESSURE: 11500 -660.08 94.2944 69.4343 100.839 -465.684 -204.168 37.2319 -38.9327 -28.4056 PRESSAVG: 11500 90.7562 67.3556 -62.81 67.3556 14.8508 -27.7917 -62.81 -27.7917 13.155 GPRESSAVG: 11500 90.6277 64.4315 -61.4992 67.3728 16.1387 -29.8516 -63.8071 -28.787 12.3585 TIMING: 11500 CPU: 108.306, 0.00951962/step Wall: 108.306, 0.00951962/step, 0.234024 hours remaining, 3782.125000 MB of memory in use. ENERGY: 11500 1899.0418 10565.7703 6951.0224 78.0825 -80662.8433 614.0243 0.0000 0.0000 24380.7713 -36174.1308 311.6679 -60554.9021 -35972.1833 311.5217 -408.9877 -384.7232 348874.5254 39.5873 39.7083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE equil2.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 -285.725 -131.024 -76.1837 -131.024 118.409 43.492 -76.1837 43.492 -142.97 GPRESSURE: 12000 -172.341 -228.897 -49.761 -325.08 72.7249 16.4085 33.775 99.1633 -245.312 PRESSAVG: 12000 -13.8141 44.6651 -24.0917 44.6651 -7.80351 4.71072 -24.0917 4.71072 -1.62805 GPRESSAVG: 12000 -14.1378 44.7598 -23.345 45.0144 -8.54553 3.53294 -25.7188 4.65228 -1.91646 TIMING: 12000 CPU: 112.986, 0.0093605/step Wall: 112.986, 0.0093605/step, 0.228812 hours remaining, 3782.125000 MB of memory in use. ENERGY: 12000 1885.5226 10505.2823 6944.2095 93.2817 -80552.0604 550.9432 0.0000 0.0000 24161.9869 -36410.8341 308.8711 -60572.8211 -36353.9735 312.0439 -103.4287 -114.9760 348777.6531 -7.7485 -8.1999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE equil2.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 -227.781 255.553 -273.287 255.553 -203.844 23.3648 -273.287 23.3648 -307.948 GPRESSURE: 12500 -182.66 103.196 -87.6265 219.059 -173.497 137.848 -183.714 -56.3459 -381.651 PRESSAVG: 12500 1.15914 48.5776 34.1018 48.5776 -1.03593 -56.4891 34.1018 -56.4891 3.70262 GPRESSAVG: 12500 1.10943 48.6324 34.0824 48.7897 -4.2772 -59.8985 33.7192 -54.011 5.19893 TIMING: 12500 CPU: 117.655, 0.00933782/step Wall: 117.655, 0.00933782/step, 0.226961 hours remaining, 3788.125000 MB of memory in use. ENERGY: 12500 1881.5557 10382.1471 6966.3999 94.5435 -80872.6823 684.3086 0.0000 0.0000 24009.2394 -36854.4883 306.9185 -60863.7276 -36833.4821 310.2803 -246.5244 -245.9362 348615.4890 1.2753 0.6771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 123.164 LDB: ============== END OF LOAD BALANCING =============== 123.165 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 123.167 LDB: ============= START OF LOAD BALANCING ============== 123.538 LDB: Largest compute 1084 load 0.043173 is 13.3% of average load 0.323914 LDB: Average compute 0.011246 is 3.5% of average load 0.323914 LDB: TIME 123.543 LOAD: AVG 0.323914 MAX 0.351118 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3788.12 MB LDB: TIME 123.545 LOAD: AVG 0.323914 MAX 0.351118 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3788.12 MB LDB: TIME 123.549 LOAD: AVG 0.323914 MAX 0.341274 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3788.12 MB LDB: ============== END OF LOAD BALANCING =============== 123.552 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 123.555 WRITING COORDINATES TO DCD FILE equil2.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 196.435 107.749 178.618 107.749 22.0273 -27.0989 178.618 -27.0989 -362.46 GPRESSURE: 13000 366.974 54.9712 176.914 -15.6189 -90.9164 -68.9298 98.9781 -110.452 -340.972 PRESSAVG: 13000 26.2538 78.4267 42.6965 78.4267 -72.4296 -53.6414 42.6965 -53.6414 -0.737263 GPRESSAVG: 13000 25.111 75.7515 42.7494 79.114 -73.4646 -54.063 41.8002 -52.5621 0.420776 TIMING: 13000 CPU: 122.32, 0.0093295/step Wall: 122.32, 0.0093295/step, 0.225463 hours remaining, 3788.125000 MB of memory in use. ENERGY: 13000 1927.1096 10394.5366 6981.9478 81.4437 -80702.5671 611.1464 0.0000 0.0000 24333.2601 -36373.1229 311.0605 -60706.3830 -36109.8005 308.2345 -47.9994 -21.6384 349403.4088 -15.6377 -15.9776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE equil2.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 233.303 121.842 -59.9426 121.842 660.859 -164.538 -59.9426 -164.538 -241.925 GPRESSURE: 13500 406.592 47.5922 -229.503 57.3331 514.532 -223.752 25.8575 -147.41 -230.601 PRESSAVG: 13500 -52.4009 -16.5267 -39.7905 -16.5267 -145.332 -9.46595 -39.7905 -9.46595 2.2757 GPRESSAVG: 13500 -51.3805 -15.3342 -42.1672 -15.6477 -145.866 -10.7127 -38.8786 -9.61899 0.760625 TIMING: 13500 CPU: 126.959, 0.00927841/step Wall: 126.959, 0.00927841/step, 0.22294 hours remaining, 3788.125000 MB of memory in use. ENERGY: 13500 1913.7351 10483.7831 6912.9799 93.9972 -80385.2027 482.2895 0.0000 0.0000 24270.0763 -36228.3415 310.2528 -60498.4178 -36034.2693 310.7190 217.4124 230.1742 349555.2089 -65.1524 -65.4955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE equil2.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 -308.677 -42.2591 -49.1819 -42.2591 -138.587 -205.062 -49.1819 -205.062 224.561 GPRESSURE: 14000 -286.957 -97.1075 99.3852 -45.6353 -144.536 -231.63 -73.0975 -288.701 226.699 PRESSAVG: 14000 -7.14528 16.809 19.3218 16.809 -59.8689 -27.8898 19.3218 -27.8898 1.56604 GPRESSAVG: 14000 -6.75065 16.1143 18.9041 17.0886 -59.2696 -28.6833 19.1362 -30.2477 2.30584 TIMING: 14000 CPU: 131.58, 0.00924285/step Wall: 131.58, 0.00924285/step, 0.220801 hours remaining, 3794.125000 MB of memory in use. ENERGY: 14000 1931.2489 10539.4526 6989.4012 100.9473 -80536.5125 558.8259 0.0000 0.0000 24273.6634 -36142.9733 310.2987 -60416.6367 -35952.0104 311.4910 -74.2343 -68.2649 348741.0033 -21.8160 -21.2381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE equil2.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 274.365 0.664076 -156.878 0.664076 146.275 166.196 -156.878 166.196 36.0323 GPRESSURE: 14500 251.748 -41.4622 -287.177 85.7121 140.073 241.042 12.3768 251.614 179.939 PRESSAVG: 14500 108.132 54.5838 -40.2598 54.5838 53.8058 -36.2346 -40.2598 -36.2346 8.5624 GPRESSAVG: 14500 108.141 55.3952 -39.2654 55.8966 54.797 -34.6141 -39.754 -35.4123 9.17269 TIMING: 14500 CPU: 136.241, 0.00932057/step Wall: 136.241, 0.00932057/step, 0.221364 hours remaining, 3794.125000 MB of memory in use. ENERGY: 14500 1860.6985 10441.6954 6955.5949 99.1449 -81055.5149 724.0420 0.0000 0.0000 24182.8488 -36791.4905 309.1378 -60974.3392 -36678.6852 310.0576 152.2240 190.5869 348262.7895 56.8335 57.3703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 138.06 LDB: ============== END OF LOAD BALANCING =============== 138.061 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 138.064 LDB: ============= START OF LOAD BALANCING ============== 138.437 LDB: Largest compute 2938 load 0.043444 is 13.4% of average load 0.325396 LDB: Average compute 0.011272 is 3.5% of average load 0.325396 LDB: TIME 138.441 LOAD: AVG 0.325396 MAX 0.352474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 138.443 LOAD: AVG 0.325396 MAX 0.352474 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: TIME 138.447 LOAD: AVG 0.325396 MAX 0.342855 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 138.45 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 138.453 WRITING COORDINATES TO DCD FILE equil2.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 192.861 -6.06843 8.52682 -6.06843 3.57145 -146.826 8.52682 -146.826 328.717 GPRESSURE: 15000 176.76 105.653 -17.344 -93.0513 -56.0708 -231.541 -60.732 43.5732 457.807 PRESSAVG: 15000 69.0114 -3.59707 -31.9982 -3.59707 -42.3178 17.1492 -31.9982 17.1492 -4.89742 GPRESSAVG: 15000 70.6136 -2.69414 -29.5071 -1.50865 -42.8159 17.1624 -32.4592 18.4166 -4.77693 TIMING: 15000 CPU: 140.979, 0.00947715/step Wall: 140.979, 0.00947715/step, 0.223766 hours remaining, 3794.125000 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 1854.9684 10374.6143 6880.5246 87.4810 -80891.7452 585.3955 0.0000 0.0000 24022.4854 -37086.2759 307.0878 -61108.7613 -37010.7094 308.8658 175.0501 192.8319 349116.4475 7.2654 7.6736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE equil2.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 -384.624 226.411 -106.1 226.411 -112.168 258.923 -106.1 258.923 -248.207 GPRESSURE: 15500 -229.668 242.333 -194.07 141.738 -203.21 246.409 -231.253 361.856 -194.315 PRESSAVG: 15500 -8.54354 -0.541874 15.5778 -0.541874 -84.0534 6.84102 15.5778 6.84102 10.6847 GPRESSAVG: 15500 -8.6949 -1.18674 13.4266 -0.00217653 -85.0241 8.52029 16.954 6.42214 12.181 TIMING: 15500 CPU: 145.677, 0.00939478/step Wall: 145.677, 0.00939478/step, 0.220516 hours remaining, 3794.125000 MB of memory in use. ENERGY: 15500 1872.2486 10433.9349 6948.1619 100.1732 -81002.5725 664.0604 0.0000 0.0000 24330.0270 -36653.9665 311.0192 -60983.9935 -36399.8193 307.3698 -248.3329 -209.0645 348123.8352 -27.3041 -27.1794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE equil2.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 637.398 -107.872 -54.5058 -107.872 366.882 369.832 -54.5058 369.832 219.734 GPRESSURE: 16000 660.976 -107.954 -53.5161 -39.9744 326.729 341.522 7.48243 250.978 294.49 PRESSAVG: 16000 12.1614 34.388 -39.2404 34.388 -68.6352 -6.30566 -39.2404 -6.30566 8.88064 GPRESSAVG: 16000 12.6373 35.34 -39.3236 34.8359 -68.1218 -7.24437 -39.6744 -8.47747 7.58754 TIMING: 16000 CPU: 150.327, 0.00929993/step Wall: 150.327, 0.00929993/step, 0.216998 hours remaining, 3794.125000 MB of memory in use. ENERGY: 16000 1915.5708 10471.1435 6942.7771 95.8130 -80947.8476 810.5861 0.0000 0.0000 24340.7094 -36371.2477 311.1558 -60711.9571 -36126.8158 310.2601 408.0048 427.3983 348758.1373 -15.8644 -15.9656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 153.078 LDB: ============== END OF LOAD BALANCING =============== 153.079 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 153.082 LDB: ============= START OF LOAD BALANCING ============== 153.458 LDB: Largest compute 1084 load 0.043015 is 13.3% of average load 0.323774 LDB: Average compute 0.011217 is 3.5% of average load 0.323774 LDB: TIME 153.462 LOAD: AVG 0.323774 MAX 0.360705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 153.464 LOAD: AVG 0.323774 MAX 0.360705 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: TIME 153.467 LOAD: AVG 0.323774 MAX 0.341318 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 153.47 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 153.473 WRITING COORDINATES TO DCD FILE equil2.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 -54.2708 -98.9957 -6.20456 -98.9957 15.7426 -0.273407 -6.20456 -0.273407 456.138 GPRESSURE: 16500 40.4124 -68.3948 -41.8478 -152.273 -46.3585 -25.0591 177.312 54.2414 449.522 PRESSAVG: 16500 -1.57068 31.7812 -16.8558 31.7812 -103.274 33.4927 -16.8558 33.4927 2.18306 GPRESSAVG: 16500 -1.78984 30.8582 -15.3923 31.9656 -102.367 33.9503 -18.4391 33.8502 2.38863 TIMING: 16500 CPU: 155.031, 0.00940936/step Wall: 155.031, 0.00940936/step, 0.218245 hours remaining, 3794.125000 MB of memory in use. ENERGY: 16500 1895.2930 10429.0183 6900.8058 85.3136 -80372.9466 577.0154 0.0000 0.0000 24232.0759 -36253.4247 309.7671 -60485.5005 -36054.1054 310.5648 139.2032 147.8587 348908.4865 -34.2207 -33.9228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE equil2.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 277.296 -153.192 -146.683 -153.192 -352.008 -132.577 -146.683 -132.577 -409.432 GPRESSURE: 17000 231.42 -108.461 -57.895 -150.665 -324.723 -96.677 -146.242 -237.706 -400.143 PRESSAVG: 17000 -30.7824 -1.13594 66.2661 -1.13594 -154.522 51.0599 66.2661 51.0599 -16.7951 GPRESSAVG: 17000 -33.4501 -2.30897 65.7257 -1.39941 -154.393 51.6399 65.7371 51.3002 -16.2104 TIMING: 17000 CPU: 159.68, 0.0092982/step Wall: 159.68, 0.0092982/step, 0.214375 hours remaining, 3794.125000 MB of memory in use. ENERGY: 17000 1928.6203 10483.3412 6924.6310 93.4925 -80417.3189 414.9908 0.0000 0.0000 23974.8334 -36597.4096 306.4786 -60572.2430 -36515.7163 310.0538 -161.3812 -164.4818 348701.9549 -67.3665 -68.0180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE equil2.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 -49.3711 -26.2069 -268.045 -26.2069 -65.4249 42.8762 -268.045 42.8762 -629.691 GPRESSURE: 17500 -33.381 -45.1983 -215.599 -138.5 -47.1322 14.8492 -224.67 -117.226 -558.852 PRESSAVG: 17500 9.64331 36.6724 28.3183 36.6724 -65.113 -20.2219 28.3183 -20.2219 -5.02681 GPRESSAVG: 17500 9.22703 33.2384 28.4052 36.0389 -63.4418 -20.2597 24.8525 -19.9178 -6.40735 TIMING: 17500 CPU: 164.363, 0.00936581/step Wall: 164.363, 0.00936581/step, 0.214633 hours remaining, 3794.125000 MB of memory in use. ENERGY: 17500 1882.3938 10419.0951 6947.6790 90.1186 -80750.4137 607.6921 0.0000 0.0000 24292.0647 -36511.3704 310.5339 -60803.4351 -36272.5840 309.8785 -248.1623 -213.1219 348705.2535 -20.1655 -20.2074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 168.061 LDB: ============== END OF LOAD BALANCING =============== 168.062 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 168.065 LDB: ============= START OF LOAD BALANCING ============== 168.444 LDB: Largest compute 1942 load 0.043745 is 13.5% of average load 0.324863 LDB: Average compute 0.011260 is 3.5% of average load 0.324863 LDB: TIME 168.448 LOAD: AVG 0.324863 MAX 0.356298 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 168.451 LOAD: AVG 0.324863 MAX 0.356298 PROXIES: TOTAL 1107 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: TIME 168.455 LOAD: AVG 0.324863 MAX 0.342209 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 168.457 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 168.461 WRITING COORDINATES TO DCD FILE equil2.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 -78.6029 -41.0587 -157.424 -41.0587 -289.287 129.871 -157.424 129.871 111.175 GPRESSURE: 18000 -27.7675 -101.144 -220.918 -59.446 -324.918 -36.743 -39.395 61.7733 165.597 PRESSAVG: 18000 158.188 29.0281 16.7829 29.0281 -2.77907 8.31927 16.7829 8.31927 7.08796 GPRESSAVG: 18000 160.061 30.0693 20.7656 30.1498 -2.30477 6.35418 15.2089 8.14698 6.74448 TIMING: 18000 CPU: 169.067, 0.0094078/step Wall: 169.067, 0.0094078/step, 0.214289 hours remaining, 3794.125000 MB of memory in use. ENERGY: 18000 1892.4293 10478.5048 6947.4578 87.0306 -80822.2046 714.6332 0.0000 0.0000 24096.8539 -36605.2950 308.0385 -60702.1488 -36638.4908 311.1634 -85.5718 -62.3628 346947.9768 54.1657 54.8334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE equil2.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 -150.698 142.045 111.358 142.045 241.216 -205.174 111.358 -205.174 -179.317 GPRESSURE: 18500 -1.32733 176.822 34.7439 91.0576 113.505 -302.622 103.183 -238.461 -88.5665 PRESSAVG: 18500 38.8372 -28.896 28.6911 -28.896 -70.0823 4.13686 28.6911 4.13686 14.0651 GPRESSAVG: 18500 37.2027 -29.2082 27.2398 -27.6399 -71.0716 5.17869 31.3928 3.93349 13.8827 TIMING: 18500 CPU: 173.743, 0.00935242/step Wall: 173.743, 0.00935241/step, 0.211728 hours remaining, 3794.125000 MB of memory in use. ENERGY: 18500 1958.7677 10383.1068 6963.8521 94.5635 -80680.8947 705.6694 0.0000 0.0000 24154.9335 -36420.0018 308.7809 -60574.9352 -36303.8004 310.4294 -29.5996 7.8705 348822.3687 -5.7266 -6.6621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE equil2.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 -126.658 135.857 -269.954 135.857 202.099 -376.659 -269.954 -376.659 212.55 GPRESSURE: 19000 -114.961 203.958 -218.962 -167.059 193.132 -348.963 -200.938 -418.771 226.53 PRESSAVG: 19000 -54.0633 -64.5231 -4.53145 -64.5231 -76.0547 -3.62664 -4.53145 -3.62664 6.69496 GPRESSAVG: 19000 -53.6118 -62.7016 -3.47769 -65.3727 -75.1626 -3.57131 -5.08347 -2.59688 8.13109 TIMING: 19000 CPU: 178.425, 0.00936325/step Wall: 178.425, 0.00936325/step, 0.210673 hours remaining, 3794.125000 MB of memory in use. ENERGY: 19000 1921.8250 10502.4533 6970.0916 88.6406 -80590.4501 641.5850 0.0000 0.0000 24303.2630 -36162.5916 310.6771 -60465.8546 -36049.8012 311.8822 95.9970 101.5669 348994.4598 -41.1410 -40.2145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 183.054 LDB: ============== END OF LOAD BALANCING =============== 183.056 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 183.058 LDB: ============= START OF LOAD BALANCING ============== 183.433 LDB: Largest compute 125 load 0.043087 is 13.2% of average load 0.325283 LDB: Average compute 0.011287 is 3.5% of average load 0.325283 LDB: TIME 183.438 LOAD: AVG 0.325283 MAX 0.354474 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 183.44 LOAD: AVG 0.325283 MAX 0.354474 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: TIME 183.444 LOAD: AVG 0.325283 MAX 0.34268 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 183.446 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 183.45 WRITING COORDINATES TO DCD FILE equil2.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 -330.946 19.1655 -143.396 19.1655 -198.602 -336.92 -143.396 -336.92 -338.022 GPRESSURE: 19500 -129.807 71.3029 -98.9625 95.8144 -245.78 -293.761 -49.099 -289.514 -375.582 PRESSAVG: 19500 -30.8119 -97.5711 -13.5245 -97.5711 3.442 16.5346 -13.5245 16.5346 -2.72191 GPRESSAVG: 19500 -30.5142 -97.6865 -12.8005 -98.0889 4.12021 16.0343 -15.1984 15.118 -4.14666 TIMING: 19500 CPU: 183.139, 0.00942774/step Wall: 183.139, 0.00942774/step, 0.210815 hours remaining, 3794.125000 MB of memory in use. ENERGY: 19500 1918.7953 10567.4048 6956.7945 102.2928 -80661.9777 687.2198 0.0000 0.0000 24575.6193 -35853.8513 314.1587 -60429.4706 -35483.4423 311.7170 -289.1903 -250.3896 348912.6954 -10.0306 -10.1802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE equil2.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 726.811 -300.383 219.235 -300.383 985.036 381.52 219.235 381.52 716.369 GPRESSURE: 20000 766.595 -311.545 93.6889 -130.001 1027.77 581.995 214.079 263.493 686.528 PRESSAVG: 20000 13.0615 5.7247 13.3117 5.7247 -40.7716 22.1183 13.3117 22.1183 18.3254 GPRESSAVG: 20000 13.5934 6.72509 14.7562 5.8465 -40.2593 23.2748 10.1249 22.1102 17.5249 TIMING: 20000 CPU: 187.892, 0.00950697/step Wall: 187.892, 0.00950697/step, 0.211266 hours remaining, 3794.125000 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 1918.9185 10379.5592 6953.5710 95.9106 -80599.2732 731.0395 0.0000 0.0000 24417.0152 -36103.2591 312.1312 -60520.2744 -35834.3065 310.7652 809.4054 826.9638 348125.3147 -3.1282 -3.0470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE equil2.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 -761.076 143.397 -75.9424 143.397 -106.571 87.7206 -75.9424 87.7206 -474.927 GPRESSURE: 20500 -644.284 201.763 -106.812 9.97057 -135.175 103.289 -51.6337 65.5588 -435.392 PRESSAVG: 20500 -48.0702 0.386974 21.6482 0.386974 -39.5526 56.5257 21.6482 56.5257 4.13108 GPRESSAVG: 20500 -48.5432 -0.110737 21.3812 1.26916 -38.7846 56.6311 19.3791 57.0816 4.73113 TIMING: 20500 CPU: 192.645, 0.00950529/step Wall: 192.645, 0.00950529/step, 0.209908 hours remaining, 3794.125000 MB of memory in use. ENERGY: 20500 1948.6251 10363.2157 6969.3553 91.7904 -80429.1403 540.0241 0.0000 0.0000 24458.1143 -36058.0155 312.6566 -60516.1298 -35782.9682 310.8863 -447.5250 -404.9504 349974.4132 -27.8306 -27.5322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 198.183 LDB: ============== END OF LOAD BALANCING =============== 198.184 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 198.186 LDB: ============= START OF LOAD BALANCING ============== 198.56 LDB: Largest compute 1942 load 0.044222 is 13.7% of average load 0.323561 LDB: Average compute 0.011229 is 3.5% of average load 0.323561 LDB: TIME 198.564 LOAD: AVG 0.323561 MAX 0.350719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 198.567 LOAD: AVG 0.323561 MAX 0.350719 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3794.12 MB LDB: TIME 198.57 LOAD: AVG 0.323561 MAX 0.341108 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 198.573 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 198.577 WRITING COORDINATES TO DCD FILE equil2.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 108.158 66.7092 -64.2629 66.7092 17.7013 -543.891 -64.2629 -543.891 -798.626 GPRESSURE: 21000 147.023 -39.4224 -202.896 19.9296 -84.9524 -557.176 -50.2718 -495.477 -589.388 PRESSAVG: 21000 1.29615 -11.5947 -19.4168 -11.5947 1.85722 -19.2144 -19.4168 -19.2144 3.61081 GPRESSAVG: 21000 3.5124 -10.2105 -18.2714 -10.1032 2.05495 -18.5261 -19.9449 -19.6196 3.03915 TIMING: 21000 CPU: 197.343, 0.00939532/step Wall: 197.343, 0.00939532/step, 0.206175 hours remaining, 3794.125000 MB of memory in use. ENERGY: 21000 1901.9480 10395.6999 6972.5231 83.6036 -80651.1507 702.1605 0.0000 0.0000 24531.2292 -36063.9864 313.5912 -60595.2155 -35802.2269 311.6583 -224.2556 -175.7725 350587.4954 2.2547 2.8688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE equil2.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 14.1705 -70.341 174.67 -70.341 -435.576 -68.0585 174.67 -68.0585 -149.003 GPRESSURE: 21500 29.9513 -105.08 143.648 -246.496 -380.713 -37.6351 -67.54 -78.244 -218.92 PRESSAVG: 21500 82.8604 -9.69251 3.43843 -9.69251 20.6777 -67.5665 3.43843 -67.5665 -3.15231 GPRESSAVG: 21500 83.3601 -8.35691 4.04596 -7.0918 19.0827 -66.1551 4.42657 -66.273 -2.70479 TIMING: 21500 CPU: 202.038, 0.00939071/step Wall: 202.038, 0.00939071/step, 0.20477 hours remaining, 3794.125000 MB of memory in use. ENERGY: 21500 1910.6664 10553.5301 6997.8415 97.8991 -80555.3509 566.6663 0.0000 0.0000 24222.4759 -36206.2716 309.6443 -60428.7475 -36058.6253 310.8004 -190.1362 -189.8942 349733.9585 33.4619 33.2460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE equil2.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 -139.565 -182.665 -15.0889 -182.665 -191.88 7.74119 -15.0889 7.74119 606.504 GPRESSURE: 22000 -214.553 -151.865 82.9693 -80.7838 -62.9359 137.707 -134.739 215.936 601.581 PRESSAVG: 22000 2.27737 -54.2357 22.2761 -54.2357 -33.0521 13.5454 22.2761 13.5454 9.43806 GPRESSAVG: 22000 2.94624 -54.3585 22.31 -54.576 -32.8746 13.4518 21.3449 14.9287 10.0154 TIMING: 22000 CPU: 206.769, 0.00946234/step Wall: 206.769, 0.00946234/step, 0.205017 hours remaining, 3794.125000 MB of memory in use. ENERGY: 22000 1937.1308 10467.6209 6986.5102 90.9578 -80721.5711 728.4040 0.0000 0.0000 24143.8561 -36367.0913 308.6393 -60510.9474 -36269.2781 311.0174 91.6863 108.0309 349439.2658 -7.1122 -6.6376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE equil2.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 -2.34932 -5.29338 -46.6315 -5.29338 -171.155 84.0909 -46.6315 84.0909 299.421 GPRESSURE: 22500 -41.8998 10.667 83.655 68.7853 -174.811 191.036 13.8352 107.359 437.91 PRESSAVG: 22500 -51.2346 -43.8073 38.6854 -43.8073 -52.6298 -13.251 38.6854 -13.251 1.10245 GPRESSAVG: 22500 -49.0581 -42.5046 37.4459 -43.9242 -53.7467 -14.2427 40.5347 -12.1866 0.239342 TIMING: 22500 CPU: 211.483, 0.00942796/step Wall: 211.483, 0.00942796/step, 0.202963 hours remaining, 3794.125000 MB of memory in use. ENERGY: 22500 1916.2844 10617.1430 6972.7003 89.4880 -80927.1401 728.6109 0.0000 0.0000 24275.3390 -36327.5744 310.3201 -60602.9134 -36086.8313 309.9246 41.9722 73.7332 347746.7032 -34.2540 -34.1885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 213.305 LDB: ============== END OF LOAD BALANCING =============== 213.306 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 213.309 LDB: ============= START OF LOAD BALANCING ============== 213.685 LDB: Largest compute 1084 load 0.041888 is 12.9% of average load 0.324831 LDB: Average compute 0.011293 is 3.5% of average load 0.324831 LDB: TIME 213.689 LOAD: AVG 0.324831 MAX 0.352962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 213.692 LOAD: AVG 0.324831 MAX 0.352962 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3794.12 MB LDB: TIME 213.695 LOAD: AVG 0.324831 MAX 0.342348 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 213.698 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 213.701 WRITING COORDINATES TO DCD FILE equil2.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 -170.769 -310.246 -224.129 -310.246 -11.3989 -334.985 -224.129 -334.985 -239.598 GPRESSURE: 23000 -175.262 -363.206 -102.151 -186.491 -53.9894 -233.171 -317.67 -188.718 -134.922 PRESSAVG: 23000 -54.4289 -56.2748 46.317 -56.2748 -91.7454 0.592683 46.317 0.592683 5.84449 GPRESSAVG: 23000 -53.6086 -56.8978 45.938 -56.2262 -92.5071 -1.95785 44.7532 1.4497 4.54353 TIMING: 23000 CPU: 216.176, 0.00938646/step Wall: 216.176, 0.00938647/step, 0.200766 hours remaining, 3794.125000 MB of memory in use. ENERGY: 23000 1879.3621 10433.5171 6999.4260 84.6230 -80601.6441 678.7155 0.0000 0.0000 24266.4767 -36259.5235 310.2068 -60526.0002 -36037.4027 309.9519 -140.5887 -121.3913 349796.7728 -46.7766 -47.1907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE equil2.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 -82.8293 -146.227 -15.9909 -146.227 -343.351 350.803 -15.9909 350.803 -829.783 GPRESSURE: 23500 3.08696 -241.998 -111.495 46.2965 -393.007 189.52 84.4562 300.959 -778.787 PRESSAVG: 23500 -117.189 -42.3041 -4.50228 -42.3041 -60.4324 -55.2764 -4.50228 -55.2764 -4.26283 GPRESSAVG: 23500 -116.552 -40.4624 -2.89416 -42.1521 -61.3927 -55.4851 -5.18326 -54.2853 -0.832163 TIMING: 23500 CPU: 220.848, 0.00934272/step Wall: 220.848, 0.00934272/step, 0.198533 hours remaining, 3794.125000 MB of memory in use. ENERGY: 23500 1885.7712 10466.8347 6995.8187 87.8933 -80640.2102 698.2932 0.0000 0.0000 24114.3569 -36391.2422 308.2622 -60505.5991 -36295.2660 310.7043 -418.6545 -389.5692 350457.3754 -60.6280 -59.5922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE equil2.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 -229.841 72.5268 33.9651 72.5268 126.947 -10.4574 33.9651 -10.4574 432.447 GPRESSURE: 24000 -220.379 13.1444 20.2147 -66.1079 163.359 14.6034 -33.9696 -51.6614 505.467 PRESSAVG: 24000 -139.253 15.0746 -24.3185 15.0746 -57.0398 22.5866 -24.3185 22.5866 -1.23074 GPRESSAVG: 24000 -140.882 11.8042 -24.3411 14.6217 -55.4872 22.6779 -25.2274 21.2688 -0.468748 TIMING: 24000 CPU: 225.544, 0.00939233/step Wall: 225.544, 0.00939232/step, 0.198282 hours remaining, 3794.125000 MB of memory in use. ENERGY: 24000 1890.3465 10449.1860 6993.2857 93.2878 -80563.9605 654.3365 0.0000 0.0000 24059.3262 -36424.1919 307.5587 -60483.5180 -36397.5315 309.7073 109.8510 149.4820 349589.9730 -65.8412 -65.6127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 228.293 LDB: ============== END OF LOAD BALANCING =============== 228.294 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 228.296 LDB: ============= START OF LOAD BALANCING ============== 228.669 LDB: Largest compute 2938 load 0.044398 is 13.8% of average load 0.322388 LDB: Average compute 0.011203 is 3.5% of average load 0.322388 LDB: TIME 228.673 LOAD: AVG 0.322388 MAX 0.352421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 228.676 LOAD: AVG 0.322388 MAX 0.352421 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: TIME 228.68 LOAD: AVG 0.322388 MAX 0.339295 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 228.683 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 228.687 WRITING COORDINATES TO DCD FILE equil2.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 -129.027 -38.481 85.7241 -38.481 -2.55266 83.8192 85.7241 83.8192 589.976 GPRESSURE: 24500 27.0278 -64.9745 34.7436 45.4427 72.4695 319.85 -140.39 258.214 416.745 PRESSAVG: 24500 -139.655 -3.14568 -55.9365 -3.14568 -127.441 2.66541 -55.9365 2.66541 5.54201 GPRESSAVG: 24500 -139.358 -2.98739 -53.6438 -2.77162 -126.93 3.05264 -56.1152 2.37672 3.67711 TIMING: 24500 CPU: 230.204, 0.00932049/step Wall: 230.204, 0.00932049/step, 0.195471 hours remaining, 3794.125000 MB of memory in use. ENERGY: 24500 1932.2627 10388.8731 6981.1747 88.7981 -80559.0064 653.8937 0.0000 0.0000 23925.3608 -36588.6434 305.8462 -60514.0042 -36575.0592 309.7995 152.7986 172.0809 350232.6794 -87.1846 -87.5370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE equil2.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 -29.2152 -302.915 51.4247 -302.915 176.899 54.9631 51.4247 54.9631 -149.221 GPRESSURE: 25000 20.613 -269.583 152.602 -164.741 164.305 -37.9559 92.1296 75.9005 -130.38 PRESSAVG: 25000 -154.886 25.9765 74.605 25.9765 -48.5991 -7.27402 74.605 -7.27402 -4.33276 GPRESSAVG: 25000 -153.156 26.0487 73.3255 27.3533 -48.0629 -8.07488 74.6486 -5.92495 -5.48414 TIMING: 25000 CPU: 234.899, 0.00938992/step Wall: 234.899, 0.00938992/step, 0.195623 hours remaining, 3794.125000 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 1960.6254 10431.6455 7009.7704 97.6140 -80201.0575 514.7588 0.0000 0.0000 24179.5697 -36007.0736 309.0959 -60186.6433 -35861.1615 309.0349 -0.5123 18.1793 349806.6128 -69.2725 -68.9011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE equil2.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 -336.933 210.208 -616.726 210.208 -526.714 151.748 -616.726 151.748 -681.999 GPRESSURE: 25500 -341.357 230.888 -480.81 283.472 -435.025 39.3435 -750.176 98.8334 -620.895 PRESSAVG: 25500 -164.984 -3.65357 17.337 -3.65357 -97.4906 -20.4318 17.337 -20.4318 -0.488165 GPRESSAVG: 25500 -163.96 -2.53908 18.2163 -4.50215 -98.2184 -20.0798 17.3283 -20.5625 -0.0900522 TIMING: 25500 CPU: 239.583, 0.00936726/step Wall: 239.583, 0.00936726/step, 0.19385 hours remaining, 3794.125000 MB of memory in use. ENERGY: 25500 1908.1325 10631.1574 7048.3754 104.3321 -80736.1888 749.3299 0.0000 0.0000 24210.7541 -36084.1073 309.4945 -60294.8615 -35956.0599 311.0871 -515.2158 -465.7589 351271.8574 -87.6544 -87.4230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 243.247 LDB: ============== END OF LOAD BALANCING =============== 243.248 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 243.251 LDB: ============= START OF LOAD BALANCING ============== 243.622 LDB: Largest compute 2938 load 0.041489 is 12.9% of average load 0.322764 LDB: Average compute 0.011207 is 3.5% of average load 0.322764 LDB: TIME 243.626 LOAD: AVG 0.322764 MAX 0.34882 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3794.12 MB LDB: TIME 243.628 LOAD: AVG 0.322764 MAX 0.34882 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: TIME 243.632 LOAD: AVG 0.322764 MAX 0.340243 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3794.12 MB LDB: ============== END OF LOAD BALANCING =============== 243.634 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 243.638 WRITING COORDINATES TO DCD FILE equil2.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 609.115 -40.1935 -8.75764 -40.1935 520.012 -83.1509 -8.75764 -83.1509 -148.607 GPRESSURE: 26000 637.243 -14.2879 78.9464 -118.023 523.896 -217.609 76.3321 -35.3768 -55.5743 PRESSAVG: 26000 -64.0977 47.6254 -14.274 47.6254 -140.386 -22.2565 -14.274 -22.2565 12.6833 GPRESSAVG: 26000 -61.9429 46.3973 -13.9094 44.3252 -141.189 -23.9401 -13.6239 -23.3569 13.6712 TIMING: 26000 CPU: 244.286, 0.00940654/step Wall: 244.286, 0.00940654/step, 0.193357 hours remaining, 3800.125000 MB of memory in use. ENERGY: 26000 1928.2511 10384.8965 7011.4300 83.8482 -80819.6776 840.0563 0.0000 0.0000 24193.2551 -36377.9405 309.2708 -60571.1956 -36306.7484 310.5899 326.8402 368.5217 348801.5638 -63.9334 -63.1535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE equil2.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 -397.281 159.281 128.637 159.281 -147.401 405.447 128.637 405.447 -528.948 GPRESSURE: 26500 -413.922 306.89 497.399 247.642 -139.519 435.051 251.419 503.682 -465.162 PRESSAVG: 26500 -57.8412 -5.77217 -13.6934 -5.77217 -65.3766 -55.1844 -13.6934 -55.1844 10.2324 GPRESSAVG: 26500 -57.269 -4.30041 -14.0051 -6.56684 -63.7292 -55.117 -12.8258 -54.3029 9.41359 TIMING: 26500 CPU: 248.973, 0.00937432/step Wall: 248.973, 0.00937432/step, 0.191392 hours remaining, 3800.125000 MB of memory in use. ENERGY: 26500 1889.8784 10564.4219 6994.3327 111.3223 -80558.5211 442.9541 0.0000 0.0000 24134.6014 -36421.0104 308.5210 -60555.6118 -36340.7787 310.6154 -357.8765 -339.5342 349097.9910 -37.6618 -37.1949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE equil2.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 134.371 -239.152 24.0114 -239.152 481.817 -178.524 24.0114 -178.524 -62.7078 GPRESSURE: 27000 229.981 -343.376 -10.5462 -350.825 457.616 -222.058 -127.018 -39.7888 -16.8432 PRESSAVG: 27000 -55.4611 10.5154 -14.9093 10.5154 20.6275 31.5395 -14.9093 31.5395 17.4276 GPRESSAVG: 27000 -55.2591 11.8769 -16.8914 11.4829 20.1609 30.0938 -16.6929 29.7978 17.337 TIMING: 27000 CPU: 253.655, 0.00936397/step Wall: 253.655, 0.00936398/step, 0.189881 hours remaining, 3800.125000 MB of memory in use. ENERGY: 27000 1841.8500 10315.5214 7005.6666 85.8211 -80614.8222 727.0299 0.0000 0.0000 24579.6238 -36059.3094 314.2099 -60638.9332 -35828.4612 309.3921 184.4935 223.5844 349040.1119 -5.8020 -5.9204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 258.265 LDB: ============== END OF LOAD BALANCING =============== 258.266 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 258.269 LDB: ============= START OF LOAD BALANCING ============== 258.645 LDB: Largest compute 2938 load 0.051286 is 15.8% of average load 0.324550 LDB: Average compute 0.011261 is 3.5% of average load 0.324550 LDB: TIME 258.649 LOAD: AVG 0.32455 MAX 0.360026 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3800.12 MB LDB: TIME 258.652 LOAD: AVG 0.32455 MAX 0.360026 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3800.12 MB LDB: TIME 258.656 LOAD: AVG 0.32455 MAX 0.342112 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3800.12 MB LDB: ============== END OF LOAD BALANCING =============== 258.658 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 258.662 WRITING COORDINATES TO DCD FILE equil2.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 -13.9991 -117.096 -60.1359 -117.096 24.1208 -83.5141 -60.1359 -83.5141 56.4434 GPRESSURE: 27500 74.1373 -8.92282 -178.075 -146.419 23.5444 -21.439 84.5239 -148.624 77.9852 PRESSAVG: 27500 -0.209942 23.9789 23.2786 23.9789 50.2608 24.0778 23.2786 24.0778 -3.80534 GPRESSAVG: 27500 -0.255658 24.7641 24.4623 25.1938 50.5886 23.6872 21.0399 22.5894 -4.7369 TIMING: 27500 CPU: 258.36, 0.00940966/step Wall: 258.36, 0.00940966/step, 0.1895 hours remaining, 3806.125000 MB of memory in use. ENERGY: 27500 1876.8985 10423.1642 6963.8168 93.8934 -80459.2619 672.9987 0.0000 0.0000 24262.8757 -36165.6147 310.1608 -60428.4903 -35865.3477 310.7397 22.1884 58.5556 349727.4319 15.4152 15.1987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE equil2.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 -25.6557 -214.905 264.772 -214.905 44.0078 -94.5133 264.772 -94.5133 -305.141 GPRESSURE: 28000 35.9928 -243.062 115.656 -102.325 -30.1413 -117.403 214.535 1.99695 -289.754 PRESSAVG: 28000 -39.466 30.2037 -26.1289 30.2037 14.3157 -8.67945 -26.1289 -8.67945 10.9955 GPRESSAVG: 28000 -39.0916 28.3643 -26.5225 30.6397 14.6103 -7.38985 -26.704 -10.0257 9.48578 TIMING: 28000 CPU: 263.031, 0.00934258/step Wall: 263.031, 0.00934258/step, 0.186852 hours remaining, 3806.125000 MB of memory in use. ENERGY: 28000 1924.4378 10481.4545 7026.7086 80.2645 -80357.5549 603.1228 0.0000 0.0000 24262.7636 -35978.8031 310.1594 -60241.5668 -35807.0576 310.4515 -95.5963 -94.6342 350734.9053 -4.7183 -4.9985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE equil2.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 262.999 113.204 -27.101 113.204 -346.513 410.258 -27.101 410.258 -301.532 GPRESSURE: 28500 141.948 80.6725 88.3496 290.409 -243.582 472.756 -62.6321 500.042 -219.469 PRESSAVG: 28500 -35.2668 5.55758 -44.7131 5.55758 -38.4776 33.6973 -44.7131 33.6973 0.856951 GPRESSAVG: 28500 -34.0941 5.32817 -44.8742 6.44132 -40.1076 33.4941 -45.4736 35.0721 1.99225 TIMING: 28500 CPU: 267.74, 0.00941706/step Wall: 267.74, 0.00941706/step, 0.187033 hours remaining, 3812.125000 MB of memory in use. ENERGY: 28500 1949.0717 10493.0035 6976.8632 82.5563 -80325.5641 490.8937 0.0000 0.0000 24252.3575 -36080.8181 310.0263 -60333.1756 -36048.5164 311.6962 -128.3487 -107.0342 349342.5657 -24.2958 -24.0698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 273.356 LDB: ============== END OF LOAD BALANCING =============== 273.357 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 273.36 LDB: ============= START OF LOAD BALANCING ============== 273.74 LDB: Largest compute 2938 load 0.044456 is 13.7% of average load 0.324237 LDB: Average compute 0.011290 is 3.5% of average load 0.324237 LDB: TIME 273.745 LOAD: AVG 0.324237 MAX 0.350839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 273.747 LOAD: AVG 0.324237 MAX 0.350839 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 273.751 LOAD: AVG 0.324237 MAX 0.341824 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 273.754 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 273.757 WRITING COORDINATES TO DCD FILE equil2.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 -880.145 13.9994 57.8984 13.9994 -109.216 11.9987 57.8984 11.9987 -51.3356 GPRESSURE: 29000 -827.222 20.5754 174.681 -20.0892 -62.4115 -13.7306 -56.3397 45.4487 -22.0126 PRESSAVG: 29000 -119.575 -53.4284 -1.68851 -53.4284 -62.3172 -19.7859 -1.6885 -19.7859 -2.73435 GPRESSAVG: 29000 -118.343 -52.7044 -1.05013 -54.5698 -63.5127 -21.0194 -2.55837 -17.3664 -2.83642 TIMING: 29000 CPU: 272.517, 0.00955409/step Wall: 272.517, 0.00955408/step, 0.188428 hours remaining, 3812.125000 MB of memory in use. ENERGY: 29000 1893.7313 10642.2036 6989.8166 101.3785 -80429.1254 382.0506 0.0000 0.0000 24340.6081 -36079.3367 311.1545 -60419.9448 -35857.9714 310.8248 -346.8990 -303.8822 347904.7003 -61.5423 -61.5641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE equil2.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 643.219 248.111 -2.24199 248.111 -261.877 -421.392 -2.24199 -421.392 -664.109 GPRESSURE: 29500 508.226 149.375 27.6854 207.589 -133.555 -655 64.2177 -317.943 -600.099 PRESSAVG: 29500 44.2169 17.0963 24.571 17.0963 53.5083 13.0667 24.571 13.0667 -6.78014 GPRESSAVG: 29500 43.7034 19.192 24.6889 17.4947 53.3613 13.347 25.4765 13.4531 -8.24267 TIMING: 29500 CPU: 277.156, 0.0092779/step Wall: 277.156, 0.0092779/step, 0.181692 hours remaining, 3812.125000 MB of memory in use. ENERGY: 29500 1959.0006 10522.8041 7013.2649 93.6494 -80465.9489 617.0292 0.0000 0.0000 24256.7611 -36003.4397 310.0826 -60260.2007 -35825.1247 312.7957 -94.2559 -75.1426 349653.3734 30.3150 29.6073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 70.9137 -199.575 -129.833 -199.575 509.841 -3.42444 -129.833 -3.42444 -219.767 GPRESSURE: 30000 -30.2739 -110.658 -149.357 24.1135 469.827 57.4554 -139.581 280.51 -52.1878 PRESSAVG: 30000 -49.2548 0.896598 -22.2386 0.896598 -47.239 39.9775 -22.2386 39.9775 -7.654 GPRESSAVG: 30000 -49.4307 -0.0453342 -21.5837 1.37489 -47.5578 39.8622 -21.7229 40.1287 -6.82289 TIMING: 30000 CPU: 281.801, 0.00929005/step Wall: 281.801, 0.00929004/step, 0.18064 hours remaining, 3812.125000 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 1847.3172 10408.2709 6968.8225 111.3705 -80795.7433 799.4091 0.0000 0.0000 24312.6100 -36347.9431 310.7966 -60660.5531 -36110.7291 310.3188 120.3289 129.1217 348770.0273 -34.7159 -34.6038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE equil2.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 -667.218 264.37 117.838 264.37 118.231 -82.7414 117.838 -82.7414 204.05 GPRESSURE: 30500 -491.995 142.637 111.894 203.962 28.8305 35.0799 9.58078 58.6138 217.446 PRESSAVG: 30500 -90.127 24.0332 -57.2951 24.0332 12.3193 59.0066 -57.2951 59.0066 -15.5878 GPRESSAVG: 30500 -88.3893 24.4102 -58.2266 22.6622 12.7671 62.3002 -56.8406 60.178 -17.3942 TIMING: 30500 CPU: 286.445, 0.00928874/step Wall: 286.445, 0.00928874/step, 0.179324 hours remaining, 3812.125000 MB of memory in use. ENERGY: 30500 1903.8064 10355.2778 6984.2601 91.0213 -80692.3118 649.5743 0.0000 0.0000 24383.0855 -36325.2864 311.6975 -60708.3719 -36149.2163 309.7241 -114.9787 -81.9063 349392.0970 -31.1318 -31.0054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 288.264 LDB: ============== END OF LOAD BALANCING =============== 288.265 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 288.267 LDB: ============= START OF LOAD BALANCING ============== 288.637 LDB: Largest compute 125 load 0.045445 is 14.0% of average load 0.323592 LDB: Average compute 0.011242 is 3.5% of average load 0.323592 LDB: TIME 288.642 LOAD: AVG 0.323592 MAX 0.353721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3812.12 MB LDB: TIME 288.644 LOAD: AVG 0.323592 MAX 0.353721 PROXIES: TOTAL 1096 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: TIME 288.648 LOAD: AVG 0.323592 MAX 0.341127 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3812.12 MB LDB: ============== END OF LOAD BALANCING =============== 288.651 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 288.654 WRITING COORDINATES TO DCD FILE equil2.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 -83.058 -279.086 -57.427 -279.086 8.96098 126.714 -57.427 126.714 -811.767 GPRESSURE: 31000 -165.516 -94.5092 61.9803 -159.334 113.077 -69.5497 -219.858 70.5348 -778.732 PRESSAVG: 31000 -47.266 -27.7771 -21.3861 -27.7771 4.26483 -2.69163 -21.3861 -2.69163 -2.23382 GPRESSAVG: 31000 -46.9856 -26.3186 -20.4017 -26.708 2.08408 -3.53553 -21.2805 -3.43936 -1.01163 TIMING: 31000 CPU: 291.129, 0.00936758/step Wall: 291.129, 0.00936758/step, 0.179545 hours remaining, 3818.125000 MB of memory in use. ENERGY: 31000 1879.5706 10501.3416 6974.8913 92.5409 -80656.6914 594.6723 0.0000 0.0000 24269.2811 -36344.3936 310.2427 -60613.6747 -36201.0410 310.2439 -295.2880 -277.0568 349086.0272 -15.0783 -15.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE equil2.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 -125.511 32.9759 6.75417 32.9759 -899.766 -42.0698 6.75417 -42.0698 76.8239 GPRESSURE: 31500 -178.047 131.495 -57.8001 -89.4163 -781.582 -34.5217 -1.15913 44.1421 118.825 PRESSAVG: 31500 -69.7363 -33.1731 -11.7066 -33.1731 7.91735 40.1094 -11.7066 40.1094 0.0217482 GPRESSAVG: 31500 -69.9817 -35.8662 -13.6054 -33.9079 6.27406 41.0086 -10.2451 39.8284 -1.83811 TIMING: 31500 CPU: 295.831, 0.00940486/step Wall: 295.831, 0.00940486/step, 0.178954 hours remaining, 3818.125000 MB of memory in use. ENERGY: 31500 1907.6621 10461.0056 6991.6864 93.1983 -80704.4773 677.3020 0.0000 0.0000 24536.6772 -36036.9458 313.6609 -60573.6229 -35685.0358 310.0824 -316.1513 -280.2678 349021.6268 -20.5991 -21.8486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE equil2.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 126.219 -124.229 -68.0209 -124.229 -468.826 -433.947 -68.0209 -433.947 264.135 GPRESSURE: 32000 42.4281 45.3179 -228.072 -154.353 -323.724 -256.779 -167.571 -411.259 339.893 PRESSAVG: 32000 -43.9656 -59.1773 9.76544 -59.1773 -96.6404 35.7297 9.76544 35.7297 -3.71925 GPRESSAVG: 32000 -45.0224 -61.6836 7.8811 -59.9849 -96.2583 35.9766 10.9986 34.8602 -2.30449 TIMING: 32000 CPU: 300.513, 0.00936275/step Wall: 300.513, 0.00936275/step, 0.176852 hours remaining, 3818.125000 MB of memory in use. ENERGY: 32000 1922.9828 10389.4724 6964.0043 77.7456 -80576.2559 677.3341 0.0000 0.0000 24346.3228 -36198.3939 311.2275 -60544.7167 -36009.1064 311.7311 -26.1572 19.5325 348678.6114 -48.1084 -47.8617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 303.265 LDB: ============== END OF LOAD BALANCING =============== 303.266 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 303.269 LDB: ============= START OF LOAD BALANCING ============== 303.647 LDB: Largest compute 125 load 0.044746 is 13.8% of average load 0.323090 LDB: Average compute 0.011218 is 3.5% of average load 0.323090 LDB: TIME 303.651 LOAD: AVG 0.32309 MAX 0.351994 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3818.12 MB LDB: TIME 303.654 LOAD: AVG 0.32309 MAX 0.351994 PROXIES: TOTAL 1095 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: TIME 303.658 LOAD: AVG 0.32309 MAX 0.340455 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: ============== END OF LOAD BALANCING =============== 303.66 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 303.664 WRITING COORDINATES TO DCD FILE equil2.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 108.518 96.7952 119.119 96.7952 -38.9045 -206.563 119.119 -206.563 348.95 GPRESSURE: 32500 112.811 228.121 93.5321 -106.869 -28.9434 26.813 251.886 -287.817 350.418 PRESSAVG: 32500 -9.23321 7.63964 8.69395 7.63964 -92.3513 -45.0352 8.69395 -45.0352 -13.5091 GPRESSAVG: 32500 -8.71545 5.62638 10.5935 8.35205 -90.844 -45.1853 6.53666 -47.2047 -14.7153 TIMING: 32500 CPU: 305.182, 0.0093381/step Wall: 305.182, 0.0093381/step, 0.175089 hours remaining, 3818.125000 MB of memory in use. ENERGY: 32500 1868.7404 10530.5816 6920.1867 86.7797 -80442.4131 636.9396 0.0000 0.0000 24290.6675 -36108.5177 310.5161 -60399.1852 -35873.0237 310.4482 139.5211 144.7619 349660.5221 -38.3646 -38.0916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE equil2.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 196.168 -59.2753 162.863 -59.2753 231.018 11.2271 162.863 11.2271 420.833 GPRESSURE: 33000 194.296 -60.774 189.188 -128.768 314.287 69.1256 242.329 -93.538 412.419 PRESSAVG: 33000 -25.8733 19.6318 -11.2949 19.6318 -16.6227 33.08 -11.2949 33.08 -6.53879 GPRESSAVG: 33000 -24.982 21.8003 -10.746 19.0634 -16.3682 33.01 -11.4306 31.4232 -6.04978 TIMING: 33000 CPU: 309.817, 0.00927072/step Wall: 309.817, 0.00927072/step, 0.172538 hours remaining, 3818.125000 MB of memory in use. ENERGY: 33000 1896.8845 10429.8272 6997.4317 83.8416 -80560.7398 689.8828 0.0000 0.0000 23904.4742 -36558.3978 305.5792 -60462.8720 -36584.5236 310.4168 282.6731 307.0007 349958.8487 -16.3449 -15.8000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE equil2.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 -63.9891 285.512 17.6877 285.512 242.274 -200.03 17.6877 -200.03 8.92457 GPRESSURE: 33500 66.4935 274.866 -51.4258 383.351 244.035 -102.981 -100.162 -17.5352 -82.865 PRESSAVG: 33500 -188.958 49.8116 -11.1947 49.8116 -165.641 30.7641 -11.1947 30.7641 2.21714 GPRESSAVG: 33500 -187.683 47.0454 -10.5665 50.2903 -164.912 30.7407 -11.0918 30.4106 -0.198941 TIMING: 33500 CPU: 314.469, 0.00930335/step Wall: 314.469, 0.00930335/step, 0.171854 hours remaining, 3818.125000 MB of memory in use. ENERGY: 33500 1857.7614 10424.9220 6947.4514 82.9062 -80512.1016 452.4153 0.0000 0.0000 24245.3233 -36501.3220 309.9364 -60746.6453 -36305.6688 308.2549 62.4031 75.8877 349509.8734 -117.4607 -117.5981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 318.135 LDB: ============== END OF LOAD BALANCING =============== 318.136 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 318.138 LDB: ============= START OF LOAD BALANCING ============== 318.509 LDB: Largest compute 125 load 0.048353 is 15.0% of average load 0.323397 LDB: Average compute 0.011246 is 3.5% of average load 0.323397 LDB: TIME 318.514 LOAD: AVG 0.323397 MAX 0.354147 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3818.12 MB LDB: TIME 318.516 LOAD: AVG 0.323397 MAX 0.354147 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: TIME 318.52 LOAD: AVG 0.323397 MAX 0.340887 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: ============== END OF LOAD BALANCING =============== 318.523 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 318.527 WRITING COORDINATES TO DCD FILE equil2.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 -137.092 8.72604 -70.1366 8.72604 -255.451 69.0128 -70.1366 69.0128 -6.7759 GPRESSURE: 34000 -76.2719 55.6149 -114.004 217.781 -126.635 108.298 -155.373 236.999 -16.7053 PRESSAVG: 34000 -66.4945 -26.1218 -73.4965 -26.1218 13.0587 -24.9693 -73.4965 -24.9693 2.20631 GPRESSAVG: 34000 -67.0874 -28.4127 -74.0775 -24.5816 11.4566 -25.1224 -73.7001 -25.5769 2.46397 TIMING: 34000 CPU: 319.146, 0.00935406/step Wall: 319.146, 0.00935406/step, 0.171491 hours remaining, 3818.125000 MB of memory in use. ENERGY: 34000 1898.1170 10472.0198 6972.5737 92.6375 -80845.8911 740.0778 0.0000 0.0000 24326.7295 -36343.7358 310.9771 -60670.4653 -36124.8665 310.0243 -133.1062 -73.2040 349542.6747 -17.0765 -17.7223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE equil2.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 -263.897 -226.963 -244.158 -226.963 376.342 -113.319 -244.158 -113.319 176.005 GPRESSURE: 34500 -155.493 -131.512 -164.757 -143.668 225.478 -168.446 -272.224 -78.8823 266.682 PRESSAVG: 34500 5.20532 -37.996 -7.7771 -37.996 -46.2883 -28.2381 -7.7771 -28.2381 -8.33367 GPRESSAVG: 34500 5.79329 -37.5865 -7.92231 -36.6673 -45.8056 -29.5629 -6.17637 -28.1202 -7.52316 TIMING: 34500 CPU: 323.864, 0.00943655/step Wall: 323.864, 0.00943655/step, 0.171693 hours remaining, 3818.125000 MB of memory in use. ENERGY: 34500 1961.1070 10447.5647 7003.8486 79.9734 -80875.9165 749.6860 0.0000 0.0000 24219.2262 -36414.5106 309.6028 -60633.7367 -36395.3382 311.3264 96.1500 112.2225 349082.4903 -16.4722 -15.8452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE equil2.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 -87.7834 -169.687 432.52 -169.687 -602.925 -143.287 432.52 -143.287 448.098 GPRESSURE: 35000 -88.1859 -67.8478 405.703 -136.306 -447.75 -118.342 271.171 -184.612 372.279 PRESSAVG: 35000 -51.2089 -40.0936 -7.4046 -40.0936 -86.3014 -2.48046 -7.4046 -2.48046 9.43268 GPRESSAVG: 35000 -50.6923 -41.9244 -8.08444 -40.6712 -86.6525 -1.58403 -8.02536 -1.64446 9.44919 TIMING: 35000 CPU: 328.531, 0.0093343/step Wall: 328.531, 0.0093343/step, 0.168536 hours remaining, 3818.125000 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 1916.0547 10457.2518 6948.0651 92.1911 -80931.0316 823.0598 0.0000 0.0000 24252.1873 -36442.2219 310.0242 -60694.4091 -36300.4782 310.4454 -80.8701 -54.5524 349260.2189 -42.6926 -42.6319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 333.164 LDB: ============== END OF LOAD BALANCING =============== 333.165 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 333.167 LDB: ============= START OF LOAD BALANCING ============== 333.543 LDB: Largest compute 125 load 0.043966 is 13.6% of average load 0.323229 LDB: Average compute 0.011227 is 3.5% of average load 0.323229 LDB: TIME 333.547 LOAD: AVG 0.323229 MAX 0.359672 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3818.12 MB LDB: TIME 333.55 LOAD: AVG 0.323229 MAX 0.359672 PROXIES: TOTAL 1093 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: TIME 333.554 LOAD: AVG 0.323229 MAX 0.3407 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: ============== END OF LOAD BALANCING =============== 333.557 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 333.561 WRITING COORDINATES TO DCD FILE equil2.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 -756.726 80.1085 30.4933 80.1085 135.685 -531.327 30.4933 -531.327 -19.6064 GPRESSURE: 35500 -659.221 204.094 98.0001 16.3463 180.015 -335.533 78.1327 -559.225 -109.456 PRESSAVG: 35500 -47.1639 -49.7908 1.08845 -49.7908 -97.038 -40.3152 1.08845 -40.3152 -24.4492 GPRESSAVG: 35500 -45.9972 -51.8906 -0.0428663 -49.7591 -98.4997 -40.7133 1.25334 -39.2333 -24.2621 TIMING: 35500 CPU: 333.269, 0.00947545/step Wall: 333.269, 0.00947545/step, 0.169768 hours remaining, 3818.125000 MB of memory in use. ENERGY: 35500 1901.6336 10524.1326 6950.8931 92.9663 -80717.0698 623.7642 0.0000 0.0000 24204.6831 -36418.9969 309.4169 -60623.6800 -36259.4574 310.6373 -213.5493 -196.2204 348814.8382 -56.2170 -56.2530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE equil2.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 -220.144 -105.53 204.183 -105.53 -420.178 100.192 204.183 100.192 62.8631 GPRESSURE: 36000 -151.595 -132.595 240.912 96.6458 -477.119 55.246 149.586 90.9725 76.3277 PRESSAVG: 36000 -82.3368 -69.9864 -57.5204 -69.9864 -4.08223 -53.7065 -57.5204 -53.7065 14.6893 GPRESSAVG: 36000 -83.6814 -70.6556 -59.0474 -70.6175 -3.85609 -53.912 -56.5934 -53.2183 13.8444 TIMING: 36000 CPU: 337.988, 0.00943804/step Wall: 337.988, 0.00943804/step, 0.167787 hours remaining, 3818.125000 MB of memory in use. ENERGY: 36000 1891.3647 10402.8117 6962.8923 82.7489 -80834.1383 603.9045 0.0000 0.0000 24231.7358 -36658.6804 309.7627 -60890.4162 -36553.6767 309.9604 -192.4865 -184.1285 348398.4379 -23.9099 -24.5644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE equil2.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 116.011 180.265 -70.2671 180.265 264.945 284.932 -70.2671 284.932 -335.578 GPRESSURE: 36500 37.3917 125.273 49.6148 54.5241 209.818 281.748 -131.872 260.113 -199.359 PRESSAVG: 36500 -9.71051 -46.4865 -67.7023 -46.4865 -70.0573 -27.2778 -67.7023 -27.2778 -1.94269 GPRESSAVG: 36500 -7.98147 -46.88 -68.1879 -47.5991 -69.3175 -27.0327 -67.3204 -26.703 -2.42148 TIMING: 36500 CPU: 342.699, 0.00942253/step Wall: 342.699, 0.00942253/step, 0.166203 hours remaining, 3818.125000 MB of memory in use. ENERGY: 36500 1920.5614 10571.3251 7011.6012 78.2128 -80234.8768 428.6870 0.0000 0.0000 24312.5901 -35911.8992 310.7963 -60224.4892 -35806.3356 311.5748 15.1261 15.9503 348663.8213 -27.2368 -26.5735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 348.267 LDB: ============== END OF LOAD BALANCING =============== 348.268 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.271 LDB: ============= START OF LOAD BALANCING ============== 348.645 LDB: Largest compute 125 load 0.042187 is 13.1% of average load 0.323224 LDB: Average compute 0.011227 is 3.5% of average load 0.323224 LDB: TIME 348.649 LOAD: AVG 0.323224 MAX 0.350017 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3818.12 MB LDB: TIME 348.652 LOAD: AVG 0.323224 MAX 0.350017 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: TIME 348.656 LOAD: AVG 0.323224 MAX 0.340537 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: ============== END OF LOAD BALANCING =============== 348.659 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.662 WRITING COORDINATES TO DCD FILE equil2.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 54.0081 96.482 305.74 96.482 -445.066 19.1869 305.74 19.1869 -174.841 GPRESSURE: 37000 123.95 225.921 287.862 183.736 -290.682 92.5334 438.703 79.0921 -379.374 PRESSAVG: 37000 54.3457 23.2915 -19.3921 23.2915 -90.3677 -39.2429 -19.3921 -39.2429 6.58793 GPRESSAVG: 37000 54.1599 22.6761 -19.2301 22.599 -88.7956 -38.6162 -21.8949 -38.8255 5.15918 TIMING: 37000 CPU: 347.426, 0.00945442/step Wall: 347.426, 0.00945441/step, 0.165452 hours remaining, 3818.125000 MB of memory in use. ENERGY: 37000 1903.7087 10552.1333 6982.9115 101.2789 -80396.4832 532.1267 0.0000 0.0000 24273.9444 -36050.3796 310.3023 -60324.3240 -35930.0745 313.2318 -188.6332 -182.0355 349882.7868 -9.8114 -9.8255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE equil2.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 -470.199 -541.486 -35.1226 -541.486 20.1093 289.451 -35.1226 289.451 -359.786 GPRESSURE: 37500 -393.144 -529.635 -100.891 -482.742 14.3974 145.735 15.3481 292.343 -427.881 PRESSAVG: 37500 -12.097 -42.1567 24.0671 -42.1567 -107.325 25.0648 24.0671 25.0648 3.76865 GPRESSAVG: 37500 -12.9506 -42.7252 25.1437 -42.4202 -106.075 25.611 22.8692 24.1923 3.99755 TIMING: 37500 CPU: 352.074, 0.00929499/step Wall: 352.074, 0.00929499/step, 0.161371 hours remaining, 3818.125000 MB of memory in use. ENERGY: 37500 1880.8872 10455.9954 7014.2218 90.5110 -80286.9351 344.6128 0.0000 0.0000 24118.7844 -36381.9224 308.3188 -60500.7068 -36369.2283 311.6243 -269.9585 -268.8759 348584.2860 -38.5512 -38.3425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE equil2.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 217.957 227.976 103.232 227.976 355.111 111.167 103.232 111.167 1013.01 GPRESSURE: 38000 324.727 161.056 140.219 312.871 422.946 53.2478 193.557 287.69 858.394 PRESSAVG: 38000 -88.1681 -19.711 -36.0562 -19.711 -131.09 -28.7017 -36.0562 -28.7017 -3.65099 GPRESSAVG: 38000 -88.3387 -20.0664 -37.3037 -20.1703 -131.169 -27.2107 -35.7941 -28.8088 -2.62451 TIMING: 38000 CPU: 356.738, 0.00932785/step Wall: 356.738, 0.00932785/step, 0.160646 hours remaining, 3818.125000 MB of memory in use. ENERGY: 38000 1881.3912 10439.8404 6962.9564 99.0982 -80672.9352 764.2934 0.0000 0.0000 24310.5106 -36214.8451 310.7697 -60525.3557 -36005.7515 310.4658 528.6928 535.3555 349842.2299 -74.3032 -74.0440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE equil2.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 -106.058 -195.976 -128.004 -195.976 366.424 89.6216 -128.004 89.6216 544.528 GPRESSURE: 38500 -4.6869 -81.1917 -82.374 -241.394 307.428 -32.6708 -48.4981 90.2647 594.503 PRESSAVG: 38500 -7.73305 -46.1779 -8.22679 -46.1779 -151.874 -73.3895 -8.22679 -73.3895 -4.7982 GPRESSAVG: 38500 -6.14217 -45.3394 -8.63675 -49.9621 -151.855 -73.4308 -5.91262 -73.5588 -5.96387 TIMING: 38500 CPU: 361.383, 0.00928989/step Wall: 361.383, 0.00928989/step, 0.158702 hours remaining, 3818.125000 MB of memory in use. ENERGY: 38500 1886.5259 10486.3844 6941.0609 106.2112 -80563.4025 611.6666 0.0000 0.0000 24019.8407 -36511.7128 307.0540 -60531.5535 -36418.4511 310.7831 268.2980 299.0813 348671.6617 -54.8017 -54.6538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 363.201 LDB: ============== END OF LOAD BALANCING =============== 363.202 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 363.205 LDB: ============= START OF LOAD BALANCING ============== 363.583 LDB: Largest compute 125 load 0.048326 is 14.9% of average load 0.325320 LDB: Average compute 0.011297 is 3.5% of average load 0.325320 LDB: TIME 363.587 LOAD: AVG 0.32532 MAX 0.361499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3818.12 MB LDB: TIME 363.59 LOAD: AVG 0.32532 MAX 0.361499 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: TIME 363.594 LOAD: AVG 0.32532 MAX 0.342695 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3818.12 MB LDB: ============== END OF LOAD BALANCING =============== 363.597 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 363.6 WRITING COORDINATES TO DCD FILE equil2.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 -271.175 12.7599 -111.707 12.7599 -323.348 -18.7756 -111.707 -18.7756 119.952 GPRESSURE: 39000 -263.137 -172.296 -126.061 65.195 -406.419 12.3475 -178.075 -189.923 239.544 PRESSAVG: 39000 -102.641 -82.4758 35.4002 -82.4758 -127.229 -7.01584 35.4002 -7.01584 -4.35883 GPRESSAVG: 39000 -99.9472 -82.4271 33.2823 -79.9609 -126.174 -7.13355 34.886 -7.19409 -3.76662 TIMING: 39000 CPU: 366.099, 0.00943306/step Wall: 366.099, 0.00943306/step, 0.159838 hours remaining, 3818.125000 MB of memory in use. ENERGY: 39000 1897.4453 10362.1056 6945.1763 85.1668 -80879.6496 661.5644 0.0000 0.0000 24195.6347 -36732.5565 309.3012 -60928.1912 -36567.0293 308.4796 -158.1905 -143.3372 348805.0534 -78.0762 -76.6293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE equil2.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 -516.149 -147.477 -137.938 -147.477 -356.053 -78.6214 -137.938 -78.6214 -727.774 GPRESSURE: 39500 -502.917 -96.3628 -39.1251 -278.118 -288.631 -39.4893 -173.438 -119.156 -755.889 PRESSAVG: 39500 -14.2499 6.5928 14.1835 6.5928 -63.5009 -4.37132 14.1835 -4.37132 10.0992 GPRESSAVG: 39500 -14.9524 3.69905 13.466 7.2849 -63.9174 -5.24178 16.2791 -3.343 11.8402 TIMING: 39500 CPU: 370.735, 0.00927105/step Wall: 370.735, 0.00927105/step, 0.155805 hours remaining, 3824.125000 MB of memory in use. ENERGY: 39500 1821.5545 10499.8169 7021.2859 97.3315 -80589.6653 527.2723 0.0000 0.0000 24218.2424 -36404.1618 309.5902 -60622.4041 -36277.2312 309.2522 -533.3252 -515.8123 348729.3057 -22.5505 -22.3432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE equil2.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 -302.986 -104.707 52.8855 -104.707 506.145 207.297 52.8855 207.297 0.804448 GPRESSURE: 40000 -140.354 4.32741 149.168 -64.3837 464.686 283.396 98.4548 192.228 40.8609 PRESSAVG: 40000 119.894 -45.1937 35.8832 -45.1937 76.191 -3.59077 35.8832 -3.59077 -5.98224 GPRESSAVG: 40000 120.502 -45.4016 35.2681 -42.3656 77.0087 -2.31773 32.6385 -4.29837 -6.09634 TIMING: 40000 CPU: 375.432, 0.00939402/step Wall: 375.432, 0.00939402/step, 0.156567 hours remaining, 3824.125000 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 1868.4652 10406.3925 6956.8061 83.3750 -80807.4011 764.6093 0.0000 0.0000 24388.4765 -36339.2766 311.7664 -60727.7531 -36087.6840 311.4726 67.9878 121.7310 348997.6290 63.3676 63.8049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 378.197 LDB: ============== END OF LOAD BALANCING =============== 378.198 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 378.201 LDB: ============= START OF LOAD BALANCING ============== 378.58 LDB: Largest compute 1084 load 0.041453 is 12.8% of average load 0.323868 LDB: Average compute 0.011230 is 3.5% of average load 0.323868 LDB: TIME 378.585 LOAD: AVG 0.323868 MAX 0.357055 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3824.12 MB LDB: TIME 378.587 LOAD: AVG 0.323868 MAX 0.357055 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3824.12 MB LDB: TIME 378.592 LOAD: AVG 0.323868 MAX 0.341356 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3824.12 MB LDB: ============== END OF LOAD BALANCING =============== 378.595 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 378.599 WRITING COORDINATES TO DCD FILE equil2.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 14.059 -236.158 -59.852 -236.158 -1.8153 83.9351 -59.852 83.9351 1.10762 GPRESSURE: 40500 -17.8109 -271.562 -134.847 -93.5348 41.2498 10.7837 117.356 -131.183 2.4445 PRESSAVG: 40500 49.7718 -35.2142 -13.419 -35.2142 -3.02634 -3.81682 -13.419 -3.81682 7.75122 GPRESSAVG: 40500 49.1448 -36.6846 -13.0445 -34.3967 -3.61707 -2.50263 -14.561 -6.10612 7.65937 TIMING: 40500 CPU: 380.141, 0.00941757/step Wall: 380.141, 0.00941757/step, 0.155651 hours remaining, 3824.125000 MB of memory in use. ENERGY: 40500 1917.0263 10471.7231 6990.6042 97.3272 -80714.5947 682.0466 0.0000 0.0000 24182.8095 -36373.0578 309.1373 -60555.8672 -36297.7638 311.6472 4.4504 8.6278 349443.3704 18.1656 17.7290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE equil2.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 -126.763 152.707 -390.2 152.707 -59.2247 375.409 -390.2 375.409 62.482 GPRESSURE: 41000 -232.899 -100.073 -409.165 94.0969 -13.9038 332.818 -453.15 277.334 193.826 PRESSAVG: 41000 -8.44599 -37.3573 -12.3188 -37.3573 -124.705 -1.27388 -12.3188 -1.27388 -4.68783 GPRESSAVG: 41000 -8.05042 -37.9456 -12.883 -35.5033 -125.129 -2.29105 -12.9449 -3.79023 -5.14021 TIMING: 41000 CPU: 384.773, 0.00926429/step Wall: 384.773, 0.00926429/step, 0.151831 hours remaining, 3824.125000 MB of memory in use. ENERGY: 41000 1923.0887 10440.2551 6933.2673 94.9113 -81058.3168 960.2173 0.0000 0.0000 24312.4373 -36394.1399 310.7943 -60706.5772 -36212.8240 310.0981 -41.1686 -17.6589 349028.8178 -45.9463 -46.1065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE equil2.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 -486.321 214.743 -102.542 214.743 -111.969 75.1903 -102.542 75.1903 164.363 GPRESSURE: 41500 -510.697 93.8008 -167.818 263.457 -42.4133 145.026 -22.0152 50.1067 173.872 PRESSAVG: 41500 -73.3229 -16.5709 -6.92748 -16.5709 -98.5229 -7.29051 -6.92748 -7.2905 -24.8314 GPRESSAVG: 41500 -73.5347 -17.3276 -6.18334 -16.8218 -96.7538 -6.70881 -7.68683 -6.70878 -25.2237 TIMING: 41500 CPU: 389.394, 0.00924254/step Wall: 389.394, 0.00924254/step, 0.150191 hours remaining, 3830.125000 MB of memory in use. ENERGY: 41500 1949.4578 10506.3914 6919.9425 81.6372 -80806.6927 864.7369 0.0000 0.0000 24401.6227 -36082.9043 311.9344 -60484.5269 -35814.7214 311.0523 -144.6424 -126.4127 351577.7384 -65.5591 -65.1707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 393.077 LDB: ============== END OF LOAD BALANCING =============== 393.078 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 393.08 LDB: ============= START OF LOAD BALANCING ============== 393.453 LDB: Largest compute 1084 load 0.043519 is 13.5% of average load 0.323545 LDB: Average compute 0.011211 is 3.5% of average load 0.323545 LDB: TIME 393.457 LOAD: AVG 0.323545 MAX 0.363935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3830.12 MB LDB: TIME 393.46 LOAD: AVG 0.323545 MAX 0.363935 PROXIES: TOTAL 1094 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3830.12 MB LDB: TIME 393.463 LOAD: AVG 0.323545 MAX 0.341032 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3830.12 MB LDB: ============== END OF LOAD BALANCING =============== 393.465 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 393.469 WRITING COORDINATES TO DCD FILE equil2.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 -40.3302 -55.2958 -92.7192 -55.2958 -53.844 -90.326 -92.7192 -90.326 -352.131 GPRESSURE: 42000 -1.6359 -71.8995 -152.479 69.9612 -43.0984 -186.327 -98.7695 14.6921 -296.71 PRESSAVG: 42000 -37.6821 -38.8465 53.0471 -38.8465 -97.9049 -10.9067 53.0471 -10.9067 -0.0379242 GPRESSAVG: 42000 -37.8817 -36.9857 51.528 -38.4025 -97.6906 -11.9481 52.9255 -9.93044 -1.03524 TIMING: 42000 CPU: 394.06, 0.00933116/step Wall: 394.06, 0.00933116/step, 0.150335 hours remaining, 3830.125000 MB of memory in use. ENERGY: 42000 1926.3367 10591.0782 6923.4742 96.4502 -80750.7460 676.2560 0.0000 0.0000 24400.5073 -36136.6435 311.9202 -60537.1508 -35853.4477 310.3200 -148.7685 -113.8149 351272.5002 -45.2083 -45.5358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE equil2.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 -391.748 -18.5685 359.362 -18.5685 -15.8128 -181.74 359.362 -181.74 -487.279 GPRESSURE: 42500 -365.414 -206.803 306.509 -270.074 35.5869 -121.097 402.456 -173.603 -497.794 PRESSAVG: 42500 -71.9807 -3.84995 48.0896 -3.84995 -143.417 43.8075 48.0896 43.8075 15.5634 GPRESSAVG: 42500 -72.2879 -5.94543 47.9886 -6.1753 -143.572 45.818 48.8501 42.7896 12.9881 TIMING: 42500 CPU: 398.681, 0.00924176/step Wall: 398.681, 0.00924176/step, 0.147611 hours remaining, 3830.125000 MB of memory in use. ENERGY: 42500 1900.3655 10521.6426 6957.6027 72.5333 -80975.9853 687.1550 0.0000 0.0000 24322.2278 -36514.4584 310.9195 -60836.6862 -36354.4208 311.1114 -298.2800 -275.8737 350327.7529 -66.6115 -67.6239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE equil2.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 -260.621 -154.099 -178.114 -154.099 -285.64 -85.9707 -178.114 -85.9707 289.178 GPRESSURE: 43000 -311.3 15.8338 -85.2942 -226.358 -91.8062 -71.3954 -207.156 29.1154 146.416 PRESSAVG: 43000 -163.612 -19.886 37.1505 -19.886 -168.609 -9.89761 37.1505 -9.89761 10.6995 GPRESSAVG: 43000 -163.506 -19.3337 39.0748 -22.7334 -168.218 -10.0757 34.3928 -10.8858 9.99417 TIMING: 43000 CPU: 403.311, 0.00926049/step Wall: 403.311, 0.00926049/step, 0.146624 hours remaining, 3830.125000 MB of memory in use. ENERGY: 43000 1909.2917 10373.8642 6970.4509 93.1524 -80848.0132 698.0828 0.0000 0.0000 24221.7295 -36581.4418 309.6348 -60803.1713 -36483.3642 310.0656 -85.6942 -85.5634 350179.5581 -107.1738 -107.2432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 407.905 LDB: ============== END OF LOAD BALANCING =============== 407.906 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 407.908 LDB: ============= START OF LOAD BALANCING ============== 408.289 LDB: Largest compute 125 load 0.045229 is 14.0% of average load 0.322069 LDB: Average compute 0.011183 is 3.5% of average load 0.322069 LDB: TIME 408.294 LOAD: AVG 0.322069 MAX 0.357501 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3830.12 MB LDB: TIME 408.296 LOAD: AVG 0.322069 MAX 0.357501 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3830.12 MB LDB: TIME 408.301 LOAD: AVG 0.322069 MAX 0.339536 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3830.12 MB LDB: ============== END OF LOAD BALANCING =============== 408.304 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 408.307 WRITING COORDINATES TO DCD FILE equil2.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 -414.199 2.22552 32.7114 2.22552 -288.532 -222.144 32.7114 -222.144 246.508 GPRESSURE: 43500 -364.958 -40.2749 -65.1241 -10.9591 -167.88 -231.25 297.018 -182.795 196.193 PRESSAVG: 43500 -123.438 -26.1822 -14.9866 -26.1822 -202.952 -11.6472 -14.9866 -11.6472 -0.764497 GPRESSAVG: 43500 -122.457 -25.3368 -15.5503 -27.6038 -202.101 -12.765 -11.621 -11.2303 -0.915138 TIMING: 43500 CPU: 407.982, 0.00934288/step Wall: 407.982, 0.00934288/step, 0.146631 hours remaining, 3830.125000 MB of memory in use. ENERGY: 43500 1896.7497 10488.8996 6968.7468 78.1698 -80597.3307 695.8859 0.0000 0.0000 24242.5639 -36226.3150 309.9011 -60468.8789 -35978.5884 309.7002 -152.0741 -112.2150 351033.7813 -109.0517 -108.4910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE equil2.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 108.131 -399.759 -324.275 -399.759 -541.037 -223.3 -324.275 -223.3 174.437 GPRESSURE: 44000 -20.0645 -278.341 -260.275 -307.669 -346.496 -396.042 -305.775 -206.745 170.658 PRESSAVG: 44000 -88.8065 1.24526 28.0418 1.24526 -204.628 -16.5973 28.0418 -16.5973 -21.4199 GPRESSAVG: 44000 -89.3334 1.98697 27.1402 1.441 -203.697 -16.2899 28.2481 -15.9042 -21.381 TIMING: 44000 CPU: 412.6, 0.00923454/step Wall: 412.6, 0.00923454/step, 0.143648 hours remaining, 3830.125000 MB of memory in use. ENERGY: 44000 1932.3302 10455.3973 6978.1939 77.8003 -80702.2873 777.9480 0.0000 0.0000 24195.4646 -36285.1530 309.2990 -60480.6176 -36216.5479 310.6906 -86.1563 -65.3008 351060.9958 -104.9514 -104.8038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE equil2.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 -49.7391 185.784 48.0486 185.784 -388.541 -100.63 48.0486 -100.63 229.357 GPRESSURE: 44500 112.086 166.6 -49.0315 196.511 -472.448 -268.617 48.8379 12.8367 236.21 PRESSAVG: 44500 -106.344 -14.5075 -25.7354 -14.5075 -152.623 28.0788 -25.7354 28.0788 -9.41893 GPRESSAVG: 44500 -105.024 -15.4221 -25.782 -15.1326 -152.31 26.2001 -27.4364 29.4628 -7.22219 TIMING: 44500 CPU: 417.215, 0.00923059/step Wall: 417.215, 0.00923059/step, 0.142305 hours remaining, 3830.125000 MB of memory in use. ENERGY: 44500 1966.1248 10520.8144 6985.5912 93.7966 -80968.3286 869.7932 0.0000 0.0000 24348.2766 -36183.9318 311.2525 -60532.2084 -35961.5476 311.0195 -69.6409 -41.3839 349459.4356 -89.4619 -88.1854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 422.695 LDB: ============== END OF LOAD BALANCING =============== 422.696 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 422.699 LDB: ============= START OF LOAD BALANCING ============== 423.071 LDB: Largest compute 2938 load 0.044516 is 13.8% of average load 0.323507 LDB: Average compute 0.011225 is 3.5% of average load 0.323507 LDB: TIME 423.076 LOAD: AVG 0.323507 MAX 0.356967 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3830.12 MB LDB: TIME 423.078 LOAD: AVG 0.323507 MAX 0.356967 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3830.12 MB LDB: TIME 423.084 LOAD: AVG 0.323507 MAX 0.341001 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3830.12 MB LDB: ============== END OF LOAD BALANCING =============== 423.087 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 423.09 WRITING COORDINATES TO DCD FILE equil2.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 -225.56 -418.502 -233.279 -418.502 -655.76 91.3531 -233.279 91.3531 -101.543 GPRESSURE: 45000 -150.257 -216.415 -79.8888 -354.005 -662.77 -56.8381 -295.993 104.621 -156.97 PRESSAVG: 45000 -31.007 -20.4858 -10.3089 -20.4858 -105.059 15.2986 -10.3089 15.2986 -1.02194 GPRESSAVG: 45000 -32.57 -20.6911 -8.98082 -20.031 -102.518 15.8881 -9.19334 14.2217 -1.42399 TIMING: 45000 CPU: 421.85, 0.00927042/step Wall: 421.85, 0.00927042/step, 0.141631 hours remaining, 3830.125000 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 1893.3755 10506.7195 6934.3064 94.0855 -81072.6184 731.4446 0.0000 0.0000 24112.7997 -36799.8872 308.2423 -60912.6870 -36782.3638 310.7586 -327.6209 -323.3324 350431.6567 -45.6959 -45.5040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE equil2.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 -44.2699 -161.016 -90.7853 -161.016 -544.512 505.504 -90.7853 505.504 -195.533 GPRESSURE: 45500 37.4491 -283.639 110.157 31.8225 -351.774 429.833 -83.0255 289.751 -342.572 PRESSAVG: 45500 -47.3399 -22.3491 21.3794 -22.3491 -141.838 -3.2266 21.3794 -3.2266 -2.86553 GPRESSAVG: 45500 -46.0845 -19.7339 21.1857 -23.1139 -143.331 -2.29733 23.0896 -3.16116 -1.81716 TIMING: 45500 CPU: 426.478, 0.00925657/step Wall: 426.478, 0.00925657/step, 0.140134 hours remaining, 3830.125000 MB of memory in use. ENERGY: 45500 1952.0458 10473.0890 6993.5381 83.4636 -80912.0866 840.6296 0.0000 0.0000 24298.0221 -36271.2985 310.6101 -60569.3206 -36122.3015 309.4530 -261.4382 -218.9656 351384.6700 -64.0144 -63.7443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE equil2.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 -39.6026 -43.2675 99.5387 -43.2675 16.3835 -263.461 99.5387 -263.461 529.121 GPRESSURE: 46000 13.5796 -203.404 283.284 -45.8944 -49.7233 -289.345 -148.968 -242.304 531.363 PRESSAVG: 46000 -112.1 17.9672 12.5161 17.9672 -110.643 -45.1495 12.5161 -45.1495 -10.2041 GPRESSAVG: 46000 -112.451 18.305 10.4059 17.8496 -110.007 -48.0428 14.7058 -45.6245 -11.7417 TIMING: 46000 CPU: 431.169, 0.00938136/step Wall: 431.169, 0.00938136/step, 0.14072 hours remaining, 3830.125000 MB of memory in use. ENERGY: 46000 1891.8447 10455.8202 7014.3916 71.8888 -80688.0089 728.3301 0.0000 0.0000 24119.6725 -36406.0611 308.3302 -60525.7335 -36298.1085 311.3276 168.6341 165.0730 350717.2280 -77.6488 -78.0664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 253.554 118.572 -343.777 118.572 23.0982 -34.0396 -343.777 -34.0396 273.553 GPRESSURE: 46500 242.267 193.801 -284.499 73.4325 29.2915 -72.2667 -185.198 -22.0625 375.245 PRESSAVG: 46500 -138.107 -24.4324 42.3413 -24.4324 -200.122 -54.7387 42.3413 -54.7387 -4.79524 GPRESSAVG: 46500 -137.094 -23.1457 43.2871 -24.5537 -199.494 -56.1663 42.8984 -53.6841 -4.96813 TIMING: 46500 CPU: 435.809, 0.00927907/step Wall: 435.809, 0.00927907/step, 0.137897 hours remaining, 3836.125000 MB of memory in use. ENERGY: 46500 1877.2456 10478.4091 7025.2919 81.8287 -80969.5767 736.1436 0.0000 0.0000 24251.6228 -36519.0351 310.0169 -60770.6579 -36363.0883 309.3290 183.4017 215.6011 348899.0970 -114.3413 -113.8522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 437.651 LDB: ============== END OF LOAD BALANCING =============== 437.652 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 437.655 LDB: ============= START OF LOAD BALANCING ============== 438.023 LDB: Largest compute 1084 load 0.042111 is 13.0% of average load 0.323664 LDB: Average compute 0.011264 is 3.5% of average load 0.323664 LDB: TIME 438.027 LOAD: AVG 0.323664 MAX 0.354411 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3836.12 MB LDB: TIME 438.03 LOAD: AVG 0.323664 MAX 0.354411 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: TIME 438.034 LOAD: AVG 0.323664 MAX 0.341114 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: ============== END OF LOAD BALANCING =============== 438.037 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 438.04 WRITING COORDINATES TO DCD FILE equil2.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 -120.225 -376.527 576.457 -376.527 -358.972 125.42 576.457 125.42 -55.9955 GPRESSURE: 47000 -283.767 -343.798 428.844 -205.942 -244.157 245.85 598.871 30.7136 -22.9346 PRESSAVG: 47000 -78.1236 34.1728 17.9488 34.1728 -103.974 -9.56324 17.9488 -9.56324 5.92743 GPRESSAVG: 47000 -79.2632 36.4242 17.9779 32.9657 -102.674 -9.02757 16.2349 -7.98964 3.99577 TIMING: 47000 CPU: 440.513, 0.00940848/step Wall: 440.513, 0.00940848/step, 0.138514 hours remaining, 3836.125000 MB of memory in use. ENERGY: 47000 1883.5274 10512.8024 7014.5113 98.8644 -80792.5384 537.4783 0.0000 0.0000 24212.6758 -36532.6788 309.5191 -60745.3545 -36418.1334 310.1759 -178.3976 -183.6197 348557.3624 -58.7233 -59.3139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE equil2.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 237.011 457.095 -128.159 457.095 -155.467 114.51 -128.159 114.51 -172.566 GPRESSURE: 47500 89.6622 467.641 -125.922 440.217 -27.068 177.399 -168.825 143.319 -128.726 PRESSAVG: 47500 -4.33876 11.5907 3.56519 11.5907 -32.3899 4.45687 3.56519 4.45687 13.9701 GPRESSAVG: 47500 -5.85782 10.5974 3.80913 9.27959 -32.1315 5.02197 3.73544 4.83661 14.0656 TIMING: 47500 CPU: 445.199, 0.00937256/step Wall: 445.199, 0.00937256/step, 0.136683 hours remaining, 3836.125000 MB of memory in use. ENERGY: 47500 1923.0182 10423.8397 7009.6354 80.9517 -81126.6853 842.4964 0.0000 0.0000 24189.5093 -36657.2345 309.2229 -60846.7439 -36521.5909 309.7894 -30.3404 -22.0439 348073.1081 -7.5862 -7.9746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE equil2.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 -200.836 28.4607 301.346 28.4607 106.576 -56.3572 301.346 -56.3572 395.307 GPRESSURE: 48000 -194.38 -1.63826 240.11 134.65 91.321 10.7582 206.402 -180.324 539.18 PRESSAVG: 48000 -55.5066 11.7966 15.582 11.7966 -9.26446 38.6518 15.582 38.6518 7.65148 GPRESSAVG: 48000 -54.5747 11.8732 15.3402 10.5534 -10.3346 39.9598 15.7967 36.7654 7.07935 TIMING: 48000 CPU: 449.872, 0.00934565/step Wall: 449.872, 0.00934565/step, 0.134993 hours remaining, 3836.125000 MB of memory in use. ENERGY: 48000 1956.5316 10389.8035 6951.0095 93.6409 -81049.7820 996.4163 0.0000 0.0000 24266.5555 -36395.8247 310.2078 -60662.3802 -36242.2865 309.2552 100.3492 145.3738 348902.1951 -19.0399 -19.2766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 452.618 LDB: ============== END OF LOAD BALANCING =============== 452.62 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 452.622 LDB: ============= START OF LOAD BALANCING ============== 452.999 LDB: Largest compute 3176 load 0.042379 is 13.1% of average load 0.323458 LDB: Average compute 0.011260 is 3.5% of average load 0.323458 LDB: TIME 453.004 LOAD: AVG 0.323458 MAX 0.362844 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3836.12 MB LDB: TIME 453.006 LOAD: AVG 0.323458 MAX 0.362844 PROXIES: TOTAL 1092 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: TIME 453.012 LOAD: AVG 0.323458 MAX 0.340896 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: ============== END OF LOAD BALANCING =============== 453.015 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 453.019 WRITING COORDINATES TO DCD FILE equil2.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 306.578 187.549 -394.38 187.549 159.851 473.793 -394.38 473.793 145.015 GPRESSURE: 48500 186.676 210.109 -424.112 349.472 291.677 578.488 -131.047 303.59 135.047 PRESSAVG: 48500 -27.3544 -44.6976 -6.97219 -44.6976 -92.4321 10.3625 -6.97219 10.3625 8.13947 GPRESSAVG: 48500 -25.4236 -45.0695 -6.53603 -44.9539 -93.7324 8.12044 -6.83575 11.7796 6.90999 TIMING: 48500 CPU: 454.558, 0.0093724/step Wall: 454.558, 0.0093724/step, 0.134077 hours remaining, 3836.125000 MB of memory in use. ENERGY: 48500 1889.9186 10444.9610 6999.0272 80.2456 -80861.6329 734.5417 0.0000 0.0000 24062.3966 -36650.5422 307.5980 -60712.9388 -36457.2905 309.7233 203.8149 204.4666 349092.3794 -37.2157 -37.4153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE equil2.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 -128.358 -111.445 -378.086 -111.445 -790.73 0.0437107 -378.086 0.043711 206.968 GPRESSURE: 49000 -160.202 54.8508 -380.084 -3.51446 -708.053 64.9851 -160.258 79.3396 207.895 PRESSAVG: 49000 -86.9935 -60.4562 13.0761 -60.4562 -103.59 48.1546 13.0761 48.1546 1.21182 GPRESSAVG: 49000 -86.7913 -61.4589 12.419 -60.1263 -103.282 45.7964 12.6999 50.7576 2.37635 TIMING: 49000 CPU: 459.201, 0.00928505/step Wall: 459.201, 0.00928505/step, 0.131538 hours remaining, 3836.125000 MB of memory in use. ENERGY: 49000 1912.8317 10324.0035 6985.4352 104.2960 -80624.7356 603.7320 0.0000 0.0000 24300.7730 -36393.6640 310.6452 -60694.4371 -36197.2630 309.7181 -237.3732 -220.1201 350324.5488 -63.1237 -62.5658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE equil2.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 -855.558 188.982 60.6765 188.982 -272.071 90.4303 60.6765 90.4303 -487.073 GPRESSURE: 49500 -746.696 149.61 90.1287 196.902 -315.236 116.37 -132.941 40.9458 -509.535 PRESSAVG: 49500 -104.841 -37.0502 19.0563 -37.0502 -107.028 27.0511 19.0563 27.0511 1.83677 GPRESSAVG: 49500 -105.256 -39.1477 16.8521 -36.7351 -107.134 24.6378 17.3667 27.1674 1.14106 TIMING: 49500 CPU: 463.845, 0.00928863/step Wall: 463.845, 0.00928863/step, 0.130299 hours remaining, 3836.125000 MB of memory in use. ENERGY: 49500 1929.0445 10397.6794 6965.5841 74.0752 -80479.8884 557.3802 0.0000 0.0000 24179.9269 -36376.1981 309.1004 -60556.1251 -36137.2835 309.0964 -538.2344 -523.8221 350848.9077 -70.0108 -70.4163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 467.524 LDB: ============== END OF LOAD BALANCING =============== 467.525 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 467.527 LDB: ============= START OF LOAD BALANCING ============== 467.904 LDB: Largest compute 916 load 0.043202 is 13.4% of average load 0.322707 LDB: Average compute 0.011216 is 3.5% of average load 0.322707 LDB: TIME 467.908 LOAD: AVG 0.322707 MAX 0.368257 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3836.12 MB LDB: TIME 467.911 LOAD: AVG 0.322707 MAX 0.368257 PROXIES: TOTAL 1090 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: TIME 467.916 LOAD: AVG 0.322707 MAX 0.340181 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: ============== END OF LOAD BALANCING =============== 467.919 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 467.923 WRITING COORDINATES TO DCD FILE equil2.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 30.189 -186.853 -125.513 -186.853 161.442 260.475 -125.513 260.475 -973.011 GPRESSURE: 50000 41.0221 -245.792 -90.1118 -185.806 103.513 224.62 -225.556 137.374 -908.063 PRESSAVG: 50000 -145.157 -40.6344 14.6524 -40.6344 -158.995 44.8008 14.6524 44.8008 4.77866 GPRESSAVG: 50000 -144.379 -43.026 15.1616 -38.6551 -157.731 45.0294 13.6077 44.4033 5.37055 TIMING: 50000 CPU: 468.523, 0.00935665/step Wall: 468.523, 0.00935665/step, 0.129953 hours remaining, 3836.125000 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 1890.9019 10416.3607 6969.8659 89.8743 -80842.6769 777.1049 0.0000 0.0000 24125.7454 -36572.8238 308.4078 -60698.5692 -36381.4526 308.7980 -260.4601 -254.5095 351100.2484 -99.7912 -98.9130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE equil2.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 -232.256 89.7588 15.2274 89.7588 218.9 74.58 15.2274 74.58 785.579 GPRESSURE: 50500 -148.506 51.1194 166.976 -95.4249 34.9164 3.49766 126.607 48.2837 888.313 PRESSAVG: 50500 -142.376 25.0933 19.9757 25.0933 -78.4994 -32.2563 19.9757 -32.2563 -13.7771 GPRESSAVG: 50500 -143.846 25.8129 19.639 23.5732 -77.6812 -30.3873 19.3872 -31.9648 -13.973 TIMING: 50500 CPU: 473.17, 0.00929325/step Wall: 473.17, 0.00929325/step, 0.127782 hours remaining, 3836.125000 MB of memory in use. ENERGY: 50500 1897.8935 10440.7904 6940.1272 91.8064 -80885.7818 878.6896 0.0000 0.0000 24298.6291 -36337.8457 310.6178 -60636.4748 -36182.8644 309.4743 257.4076 258.2412 350860.8421 -78.2176 -78.5000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE equil2.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 -183.92 -382.243 86.8826 -382.243 -85.9144 263.299 86.8826 263.299 -43.5723 GPRESSURE: 51000 -203.072 -293.15 131.891 -379.731 -175.657 313.377 224.579 200.441 111.257 PRESSAVG: 51000 -74.8725 32.5513 13.1803 32.5513 -18.9879 -31.6891 13.1803 -31.6891 10.8418 GPRESSAVG: 51000 -73.7698 32.9644 11.6548 32.7593 -18.1818 -30.8891 12.9985 -30.2611 11.6766 TIMING: 51000 CPU: 477.828, 0.00931534/step Wall: 477.828, 0.00931534/step, 0.126792 hours remaining, 3836.125000 MB of memory in use. ENERGY: 51000 1860.3713 10529.5166 6919.1406 81.0215 -80547.2909 597.7557 0.0000 0.0000 24242.9640 -36316.5212 309.9062 -60559.4852 -36162.5011 310.3695 -104.4688 -89.1575 351324.8232 -27.6728 -26.7583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 482.414 LDB: ============== END OF LOAD BALANCING =============== 482.415 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 482.417 LDB: ============= START OF LOAD BALANCING ============== 482.79 LDB: Largest compute 916 load 0.041460 is 12.9% of average load 0.321713 LDB: Average compute 0.011179 is 3.5% of average load 0.321713 LDB: TIME 482.794 LOAD: AVG 0.321713 MAX 0.351412 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3836.12 MB LDB: TIME 482.797 LOAD: AVG 0.321713 MAX 0.351412 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: TIME 482.802 LOAD: AVG 0.321713 MAX 0.338905 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: ============== END OF LOAD BALANCING =============== 482.805 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 482.809 WRITING COORDINATES TO DCD FILE equil2.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 -257.75 547.561 -113.743 547.561 -35.5303 189.927 -113.743 189.927 -50.486 GPRESSURE: 51500 -276.184 582.945 -107.313 455.95 -40.5473 -29.7907 -19.6658 222.481 40.0916 PRESSAVG: 51500 -128.407 11.3388 -19.4511 11.3388 -12.7027 -25.5056 -19.4511 -25.5056 7.59251 GPRESSAVG: 51500 -128.001 11.9501 -21.8972 9.48265 -13.4771 -26.6044 -20.5628 -26.0218 7.74891 TIMING: 51500 CPU: 482.482, 0.00930981/step Wall: 482.482, 0.00930981/step, 0.125424 hours remaining, 3836.125000 MB of memory in use. ENERGY: 51500 1908.2752 10509.4143 6895.5385 94.3236 -81053.2688 1017.3428 0.0000 0.0000 24381.7349 -36246.6397 311.6802 -60628.3745 -36059.1503 311.6608 -114.5887 -92.2132 349997.2100 -44.5059 -44.5763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE equil2.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 -9.97431 -49.9335 -2.37432 -49.9335 83.7207 -82.3278 -2.37432 -82.3278 -5.44094 GPRESSURE: 52000 121.812 -96.7559 -124.849 -87.8332 -6.81882 -32.7398 -0.638722 -84.524 -37.1014 PRESSAVG: 52000 -83.1361 16.0873 31.9224 16.0873 -45.1455 0.85313 31.9224 0.85313 -4.08169 GPRESSAVG: 52000 -82.7502 14.3716 31.2662 16.2075 -44.9461 0.0038352 33.053 -0.990145 -4.17989 TIMING: 52000 CPU: 487.064, 0.0091625/step Wall: 487.064, 0.0091625/step, 0.122167 hours remaining, 3836.125000 MB of memory in use. ENERGY: 52000 1923.7860 10609.5225 6886.2797 96.9626 -80684.3201 738.4953 0.0000 0.0000 24374.1680 -36055.1061 311.5835 -60429.2741 -35922.2951 312.0958 22.7685 25.9641 350814.1985 -44.1211 -43.9587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE equil2.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 -35.8667 -117.482 113.436 -117.482 12.0266 132.682 113.436 132.682 460.84 GPRESSURE: 52500 -14.4646 -185.435 154.805 25.5758 -54.7521 -16.1667 199.09 128.609 605.921 PRESSAVG: 52500 -51.001 10.23 47.9158 10.23 51.8935 21.9388 47.9158 21.9388 4.39383 GPRESSAVG: 52500 -49.7189 11.7356 47.8851 10.555 50.7885 20.1884 46.8107 19.9477 3.90319 TIMING: 52500 CPU: 491.729, 0.00933062/step Wall: 491.729, 0.00933062/step, 0.123112 hours remaining, 3836.125000 MB of memory in use. ENERGY: 52500 1912.5070 10582.6955 6874.5208 95.6905 -81292.7185 946.9925 0.0000 0.0000 24345.4195 -36534.8926 311.2160 -60880.3122 -36337.7900 311.4238 145.6665 178.9014 349291.3402 1.7621 1.6576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 497.266 LDB: ============== END OF LOAD BALANCING =============== 497.267 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 497.27 LDB: ============= START OF LOAD BALANCING ============== 497.641 LDB: Largest compute 2938 load 0.048121 is 14.9% of average load 0.322969 LDB: Average compute 0.011229 is 3.5% of average load 0.322969 LDB: TIME 497.645 LOAD: AVG 0.322969 MAX 0.355826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3836.12 MB LDB: TIME 497.648 LOAD: AVG 0.322969 MAX 0.355826 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: TIME 497.653 LOAD: AVG 0.322969 MAX 0.340422 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: ============== END OF LOAD BALANCING =============== 497.656 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 497.66 REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -345.145 248.693 40.9386 248.693 266.009 -110.69 40.9386 -110.69 -179.939 GPRESSURE: 53000 -179.814 118.31 37.5734 350.235 135.349 -115.8 -36.9354 5.75273 -143.221 PRESSAVG: 53000 -74.8712 -56.8665 -1.37022 -56.8665 -77.7154 10.1435 -1.37022 10.1435 16.7574 GPRESSAVG: 53000 -75.3579 -55.7592 1.35015 -57.2708 -75.859 12.4101 0.161545 8.63764 15.2613 TIMING: 53000 CPU: 496.408, 0.00935809/step Wall: 496.408, 0.00935809/step, 0.122175 hours remaining, 3836.125000 MB of memory in use. ENERGY: 53000 1886.9913 10554.1703 6940.8828 85.3625 -80726.8249 593.5846 0.0000 0.0000 24359.3234 -36306.5099 311.3937 -60665.8334 -36018.0861 310.2167 -86.3583 -62.5621 350103.5461 -45.2764 -45.3186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE equil2.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 WRITING COORDINATES TO DCD FILE equil2.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 -205.214 104.655 -87.0485 104.655 -63.1466 390.922 -87.0485 390.922 199.181 GPRESSURE: 53500 -63.391 58.4928 -262.804 -67.3403 -27.6456 365.519 -133.314 158.078 94.6343 PRESSAVG: 53500 -99.0479 14.036 6.67908 14.036 -82.1034 -2.80642 6.67908 -2.80642 -1.74393 GPRESSAVG: 53500 -99.0604 12.9666 6.85323 16.4647 -80.7866 -3.70662 6.81507 -2.80905 -0.644374 TIMING: 53500 CPU: 501.042, 0.00926782/step Wall: 501.042, 0.00926782/step, 0.119709 hours remaining, 3836.125000 MB of memory in use. ENERGY: 53500 1994.8897 10635.4480 6962.7871 95.9962 -80536.6410 621.1564 0.0000 0.0000 24456.8703 -35769.4933 312.6407 -60226.3635 -35531.8805 311.5102 -23.0599 1.1992 349167.3257 -60.9651 -60.1638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE equil2.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 312.916 -37.4138 92.9845 -37.4138 -157.545 565.575 92.9845 565.575 -224.443 GPRESSURE: 54000 274.923 -89.6135 39.5311 7.03919 -24.8298 441.566 120.293 556.787 -268.553 PRESSAVG: 54000 -147.036 -45.1634 -55.1401 -45.1634 -47.81 -25.6981 -55.1401 -25.6981 -4.97123 GPRESSAVG: 54000 -147.341 -44.5431 -55.3383 -45.9831 -46.4524 -26.3282 -52.5796 -27.3073 -5.75091 TIMING: 54000 CPU: 505.684, 0.00928455/step Wall: 505.684, 0.00928455/step, 0.118636 hours remaining, 3836.125000 MB of memory in use. ENERGY: 54000 1931.3490 10547.2279 6954.7754 93.7738 -80554.3642 701.8012 0.0000 0.0000 24064.7651 -36260.6718 307.6283 -60325.4369 -36196.5367 313.2056 -23.0239 -6.1531 350680.3125 -66.6056 -66.5147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE equil2.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 -195.821 39.153 180.44 39.153 -452.759 216.887 180.44 216.887 50.829 GPRESSURE: 54500 -162.198 14.2664 -31.8391 -60.4079 -321.655 288.338 120.382 122.428 -3.3007 PRESSAVG: 54500 -46.4798 -29.6141 -15.1935 -29.6141 -75.2057 -19.1979 -15.1935 -19.1979 -9.16639 GPRESSAVG: 54500 -45.2376 -27.9014 -15.6192 -31.1575 -74.388 -18.6353 -15.695 -19.7032 -9.0017 TIMING: 54500 CPU: 510.333, 0.0092969/step Wall: 510.333, 0.0092969/step, 0.117503 hours remaining, 3836.125000 MB of memory in use. ENERGY: 54500 1858.1343 10509.9332 6989.8295 93.2058 -80719.9563 714.7208 0.0000 0.0000 24309.0354 -36245.0973 310.7509 -60554.1328 -36064.5947 310.8224 -199.2501 -162.3847 349590.9106 -43.6173 -42.8758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 512.152 LDB: ============== END OF LOAD BALANCING =============== 512.153 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 512.156 LDB: ============= START OF LOAD BALANCING ============== 512.528 LDB: Largest compute 125 load 0.041015 is 12.7% of average load 0.323311 LDB: Average compute 0.011240 is 3.5% of average load 0.323311 LDB: TIME 512.532 LOAD: AVG 0.323311 MAX 0.358705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3836.12 MB LDB: TIME 512.535 LOAD: AVG 0.323311 MAX 0.358705 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: TIME 512.539 LOAD: AVG 0.323311 MAX 0.340688 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: ============== END OF LOAD BALANCING =============== 512.542 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 512.546 WRITING COORDINATES TO DCD FILE equil2.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 408.462 192.525 -10.0809 192.525 400.735 149.935 -10.0809 149.935 928.186 GPRESSURE: 55000 418.858 168.133 42.0043 -37.978 564.275 92.4352 24.9561 54.6824 844.504 PRESSAVG: 55000 54.4325 -10.7875 16.56 -10.7875 -74.2057 24.6625 16.56 24.6625 -15.7138 GPRESSAVG: 55000 55.4347 -9.94134 16.5722 -11.0871 -74.3927 22.8703 17.8092 25.9864 -14.5161 TIMING: 55000 CPU: 515.045, 0.00942474/step Wall: 515.045, 0.00942474/step, 0.117809 hours remaining, 3836.125000 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 1884.4487 10403.7322 6936.2418 93.5609 -80935.1411 945.9288 0.0000 0.0000 24131.3283 -36539.9004 308.4792 -60671.2287 -36542.2160 311.1393 579.1276 609.2123 348231.8774 -11.8290 -11.1580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE equil2.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 -157.501 207.236 155.386 207.236 374.386 -89.1291 155.386 -89.1291 -557.662 GPRESSURE: 55500 -61.8804 279.122 -22.0172 205.828 439.904 -236.384 280.615 67.5826 -580.555 PRESSAVG: 55500 36.5964 -15.0376 53.4605 -15.0376 57.5449 64.8018 53.4605 64.8018 7.34958 GPRESSAVG: 55500 34.1972 -15.9495 52.8105 -14.8911 58.2821 65.7388 54.2364 62.3375 8.88045 TIMING: 55500 CPU: 519.718, 0.00934644/step Wall: 519.718, 0.00934644/step, 0.115532 hours remaining, 3836.125000 MB of memory in use. ENERGY: 55500 1865.5209 10573.9612 6917.2308 84.3002 -80650.2265 640.4850 0.0000 0.0000 24408.4180 -36160.3103 312.0213 -60568.7283 -35842.1836 310.0578 -113.5923 -67.5102 349805.3357 33.8303 33.7866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE equil2.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 -368.075 210.767 214.762 210.767 -171.084 -225.725 214.762 -225.725 -102.196 GPRESSURE: 56000 -203.058 237.902 154.283 298.286 -78.1683 -299.326 267.918 -358.231 -273.574 PRESSAVG: 56000 3.19101 17.0799 52.0133 17.0799 59.2064 10.3812 52.0133 10.3812 1.50632 GPRESSAVG: 56000 6.13232 15.8934 49.8904 18.2317 58.9045 12.6742 52.7044 8.95224 2.07377 TIMING: 56000 CPU: 524.373, 0.00930926/step Wall: 524.373, 0.00930926/step, 0.11378 hours remaining, 3836.125000 MB of memory in use. ENERGY: 56000 1933.0134 10380.1276 6995.8769 87.5454 -80437.6965 447.1183 0.0000 0.0000 24420.5224 -36173.4925 312.1760 -60594.0149 -35973.4325 311.1979 -213.7852 -184.9334 348017.6847 21.3013 22.3702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 527.112 LDB: ============== END OF LOAD BALANCING =============== 527.113 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 527.115 LDB: ============= START OF LOAD BALANCING ============== 527.483 LDB: Largest compute 125 load 0.043038 is 13.3% of average load 0.323592 LDB: Average compute 0.011239 is 3.5% of average load 0.323592 LDB: TIME 527.488 LOAD: AVG 0.323592 MAX 0.354533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3836.12 MB LDB: TIME 527.49 LOAD: AVG 0.323592 MAX 0.354533 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: TIME 527.494 LOAD: AVG 0.323592 MAX 0.340933 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: ============== END OF LOAD BALANCING =============== 527.497 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 527.5 WRITING COORDINATES TO DCD FILE equil2.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 -210.741 103.56 172.216 103.56 228.232 231.248 172.216 231.248 220.855 GPRESSURE: 56500 -289.224 111.14 236.604 67.9482 330.982 352.99 198.354 114.02 270.672 PRESSAVG: 56500 -38.3091 -63.9054 26.9066 -63.9054 -15.3347 28.047 26.9066 28.047 -2.51939 GPRESSAVG: 56500 -38.5865 -65.0803 27.1035 -66.9967 -13.1216 26.9097 27.4556 29.7741 -1.02508 TIMING: 56500 CPU: 529.045, 0.00934351/step Wall: 529.045, 0.00934351/step, 0.112901 hours remaining, 3836.125000 MB of memory in use. ENERGY: 56500 1868.2968 10395.0740 6962.2903 88.4862 -80507.9820 548.5390 0.0000 0.0000 24268.3318 -36376.9640 310.2305 -60645.2958 -36155.0716 310.7422 79.4487 104.1435 348295.8369 -18.7211 -17.5777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE equil2.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 121.574 -33.7345 -77.3429 -33.7345 -277.795 -68.9079 -77.3429 -68.9079 232.998 GPRESSURE: 57000 13.7589 150.275 -33.9351 -113.133 -77.1751 -137.997 -185.888 -104.052 237.776 PRESSAVG: 57000 -40.9162 -21.9244 -28.1737 -21.9244 -58.8213 101.569 -28.1737 101.569 -5.92199 GPRESSAVG: 57000 -43.1015 -20.5053 -26.5909 -22.0333 -58.5101 100.636 -27.3929 101.792 -6.11215 TIMING: 57000 CPU: 533.7, 0.00930978/step Wall: 533.7, 0.00930978/step, 0.1112 hours remaining, 3836.125000 MB of memory in use. ENERGY: 57000 1885.0313 10502.5892 6978.2292 87.8411 -80964.0652 654.1045 0.0000 0.0000 24262.6188 -36593.6511 310.1575 -60856.2698 -36406.9874 309.4769 25.5924 58.1199 349485.6249 -35.2198 -35.9079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE equil2.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 110.827 38.748 -90.3371 38.748 -121.403 555.852 -90.3371 555.852 190.873 GPRESSURE: 57500 83.8373 54.7003 112.823 -153.068 -60.1634 325.805 -41.8966 370.105 252.702 PRESSAVG: 57500 -70.8093 -16.6777 -11.7594 -16.6777 -75.392 79.311 -11.7594 79.311 -8.26818 GPRESSAVG: 57500 -70.3347 -15.8249 -11.8209 -17.9112 -76.1188 77.3646 -10.8821 81.1728 -7.44486 TIMING: 57500 CPU: 538.385, 0.00937021/step Wall: 538.385, 0.00937021/step, 0.11062 hours remaining, 3836.125000 MB of memory in use. ENERGY: 57500 1916.8945 10524.0912 7020.6901 94.1943 -80942.8132 599.0390 0.0000 0.0000 24162.7246 -36625.1795 308.8805 -60787.9041 -36577.0721 311.2731 60.0991 92.1252 347521.5837 -51.4898 -51.2995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 542.08 LDB: ============== END OF LOAD BALANCING =============== 542.081 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 542.083 LDB: ============= START OF LOAD BALANCING ============== 542.465 LDB: Largest compute 916 load 0.045922 is 14.2% of average load 0.324382 LDB: Average compute 0.011247 is 3.5% of average load 0.324382 LDB: TIME 542.469 LOAD: AVG 0.324382 MAX 0.368042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3836.12 MB LDB: TIME 542.472 LOAD: AVG 0.324382 MAX 0.368042 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: TIME 542.478 LOAD: AVG 0.324382 MAX 0.341835 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: ============== END OF LOAD BALANCING =============== 542.481 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 542.484 WRITING COORDINATES TO DCD FILE equil2.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 -64.2815 61.7565 -210.898 61.7565 -215.871 123.994 -210.898 123.994 76.2003 GPRESSURE: 58000 -107.491 159.669 -157.643 31.7831 -51.7615 84.2163 4.59686 -36.1846 83.7639 PRESSAVG: 58000 -74.4551 -13.347 13.5189 -13.347 -13.3835 36.6851 13.5189 36.6851 -8.25096 GPRESSAVG: 58000 -73.9786 -14.3645 13.4658 -13.0581 -15.6165 36.8277 14.4903 36.6392 -7.76358 TIMING: 58000 CPU: 543.118, 0.00946757/step Wall: 543.118, 0.00946757/step, 0.110455 hours remaining, 3836.125000 MB of memory in use. ENERGY: 58000 1924.3757 10571.6487 6890.1907 88.6239 -80819.6464 673.7580 0.0000 0.0000 24351.8303 -36319.2191 311.2979 -60671.0494 -35987.9245 309.5816 -67.9839 -25.1628 348860.1085 -32.0299 -32.4529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE equil2.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 63.2815 -169.693 67.9742 -169.693 725.873 -163.283 67.9742 -163.283 349.202 GPRESSURE: 58500 198.99 -346.046 49.0836 -11.6771 709.762 -273.798 100.99 -310.602 264.346 PRESSAVG: 58500 68.7772 -60.1408 69.5947 -60.1408 -11.4784 58.217 69.5947 58.217 4.50389 GPRESSAVG: 58500 69.9621 -60.4109 68.5306 -59.1659 -11.9921 59.0917 69.5193 58.3429 4.23709 TIMING: 58500 CPU: 547.811, 0.00938488/step Wall: 547.811, 0.00938488/step, 0.108187 hours remaining, 3836.125000 MB of memory in use. ENERGY: 58500 1888.8553 10603.6633 6942.7314 99.4912 -80960.6246 761.2497 0.0000 0.0000 24342.1619 -36322.4718 311.1743 -60664.6337 -36149.2125 310.3450 379.4521 391.0325 348495.9191 20.6009 20.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58500 WRITING COORDINATES TO DCD FILE equil2.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 225.241 -280.764 -208.461 -280.764 -284.13 -324.19 -208.461 -324.19 221.867 GPRESSURE: 59000 318.88 -103.606 -445.275 -9.97019 -352.745 -436.386 -46.8073 -163.255 208.971 PRESSAVG: 59000 17.8022 -74.0101 -12.1279 -74.0101 -18.7308 11.0529 -12.1279 11.0529 -8.81561 GPRESSAVG: 59000 14.8996 -73.1932 -11.447 -74.0285 -19.646 10.3508 -12.3347 10.4679 -8.99235 TIMING: 59000 CPU: 552.496, 0.00937041/step Wall: 552.496, 0.00937041/step, 0.106719 hours remaining, 3836.125000 MB of memory in use. ENERGY: 59000 1925.2174 10560.1907 6952.0807 99.8059 -80973.2732 773.9103 0.0000 0.0000 24356.2447 -36305.8236 311.3544 -60662.0682 -36028.0625 309.6574 54.3261 58.3689 349146.6836 -3.2481 -4.5796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 557.129 LDB: ============== END OF LOAD BALANCING =============== 557.13 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 557.132 LDB: ============= START OF LOAD BALANCING ============== 557.508 LDB: Largest compute 125 load 0.051546 is 15.9% of average load 0.324389 LDB: Average compute 0.011284 is 3.5% of average load 0.324389 LDB: TIME 557.512 LOAD: AVG 0.324389 MAX 0.357077 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3836.12 MB LDB: TIME 557.515 LOAD: AVG 0.324389 MAX 0.357077 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: TIME 557.519 LOAD: AVG 0.324389 MAX 0.34198 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3836.12 MB LDB: ============== END OF LOAD BALANCING =============== 557.522 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 557.525 WRITING COORDINATES TO DCD FILE equil2.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 210.928 -64.2431 -100.006 -64.2431 15.4385 309.53 -100.006 309.53 -702.426 GPRESSURE: 59500 -26.9011 -125.006 -110.235 44.1718 78.4988 439.625 -120.471 287.962 -547.183 PRESSAVG: 59500 -51.3719 -18.372 43.0751 -18.372 82.3334 26.5503 43.0751 26.5503 -4.14734 GPRESSAVG: 59500 -51.1272 -18.1518 42.982 -19.6241 83.5467 26.3363 43.3214 25.6585 -2.81299 TIMING: 59500 CPU: 557.218, 0.0094436/step Wall: 557.218, 0.0094436/step, 0.106241 hours remaining, 3842.125000 MB of memory in use. ENERGY: 59500 1908.8348 10491.8250 6942.8413 89.3702 -80655.8238 619.3143 0.0000 0.0000 24149.7464 -36453.8918 308.7146 -60603.6382 -36321.3484 310.9613 -158.6863 -165.1951 348601.2132 8.9381 9.8688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE equil2.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 -304.692 -67.8393 -78.847 -67.8393 -433.675 -64.0697 -78.847 -64.0697 -501.924 GPRESSURE: 60000 -158.192 -68.9322 -119.781 -207.367 -393.827 24.734 -92.9533 133.068 -563.937 PRESSAVG: 60000 -24.1898 -80.2944 40.3425 -80.2944 17.2188 58.7144 40.3425 58.7144 -8.44648 GPRESSAVG: 60000 -23.387 -79.8158 39.3606 -79.7694 16.6713 58.3089 40.7541 58.4684 -9.20432 TIMING: 60000 CPU: 561.893, 0.00935085/step Wall: 561.893, 0.00935084/step, 0.103898 hours remaining, 3842.125000 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 1864.4042 10467.9946 6932.4696 80.3473 -80657.6129 592.3580 0.0000 0.0000 24191.2715 -36528.7676 309.2454 -60720.0391 -36398.0982 310.3196 -413.4301 -371.9853 349472.2649 -5.1391 -5.3067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE equil2.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 -206.492 -317.143 237.148 -317.143 -281.447 -86.1909 237.148 -86.1909 149.452 GPRESSURE: 60500 -121.945 -431.552 94.4442 -343.577 -366.548 -67.9085 275.342 -4.24405 173.357 PRESSAVG: 60500 -94.8496 -68.6984 -31.1045 -68.6984 -107.765 -44.1439 -31.1045 -44.1439 -21.96 GPRESSAVG: 60500 -95.8526 -69.3475 -29.0781 -68.3975 -106.81 -44.9475 -29.3178 -42.6602 -22.2917 TIMING: 60500 CPU: 566.563, 0.00934021/step Wall: 566.563, 0.00934021/step, 0.102483 hours remaining, 3842.125000 MB of memory in use. ENERGY: 60500 1907.2478 10573.2800 6929.0028 100.7390 -80748.1329 764.5183 0.0000 0.0000 24171.0999 -36302.2452 308.9876 -60473.3450 -36203.3866 309.8829 -112.8294 -105.0455 351021.5824 -74.8583 -74.9848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 572.091 LDB: ============== END OF LOAD BALANCING =============== 572.092 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 572.095 LDB: ============= START OF LOAD BALANCING ============== 572.472 LDB: Largest compute 125 load 0.042877 is 13.2% of average load 0.323967 LDB: Average compute 0.011274 is 3.5% of average load 0.323967 LDB: TIME 572.476 LOAD: AVG 0.323967 MAX 0.355935 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3842.12 MB LDB: TIME 572.479 LOAD: AVG 0.323967 MAX 0.355935 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: TIME 572.482 LOAD: AVG 0.323967 MAX 0.341535 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: ============== END OF LOAD BALANCING =============== 572.485 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 572.489 WRITING COORDINATES TO DCD FILE equil2.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 -338.091 12.9035 -136.395 12.9035 -275.286 -396.592 -136.395 -396.592 467.874 GPRESSURE: 61000 -357.666 -79.8472 -223.172 158.067 -218.008 -358.258 24.2792 -408.038 420.409 PRESSAVG: 61000 -67.4814 2.6357 -55.5215 2.6357 -91.8025 -29.7997 -55.5215 -29.7997 -0.519764 GPRESSAVG: 61000 -66.4433 2.70824 -55.3839 1.55615 -92.3031 -32.6618 -56.4357 -30.8473 0.610045 TIMING: 61000 CPU: 571.252, 0.00937705/step Wall: 571.252, 0.00937705/step, 0.101585 hours remaining, 3842.125000 MB of memory in use. ENERGY: 61000 1930.7683 10477.0410 6966.9433 101.2293 -80872.4706 696.7088 0.0000 0.0000 24263.3733 -36436.4067 310.1671 -60699.7800 -36325.7057 310.4906 -48.5011 -51.7548 348138.2207 -53.2679 -52.7121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE equil2.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 1.20569 -405.138 -51.0862 -405.138 129.773 -89.8593 -51.0862 -89.8593 71.9748 GPRESSURE: 61500 0.976669 -379.242 143.539 -334.264 183.002 -14.0191 75.2486 -182.157 82.9406 PRESSAVG: 61500 -132.359 -24.7072 41.7928 -24.7072 -61.8362 12.3204 41.7928 12.3204 -5.45904 GPRESSAVG: 61500 -131.112 -23.6908 40.9659 -23.4012 -62.6965 13.1463 44.9725 13.9813 -6.88171 TIMING: 61500 CPU: 575.955, 0.00940586/step Wall: 575.955, 0.00940586/step, 0.10059 hours remaining, 3842.125000 MB of memory in use. ENERGY: 61500 1900.1770 10456.0778 6937.2604 91.5224 -80691.1782 751.8688 0.0000 0.0000 24258.0197 -36296.2521 310.0987 -60554.2719 -36103.3830 309.7863 67.6511 88.9732 350000.9362 -66.5515 -66.8967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE equil2.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 408.466 -262.275 -199.191 -262.275 313.058 -93.2509 -199.191 -93.2509 113.378 GPRESSURE: 62000 257.192 76.3239 -113.077 -279.65 428.684 -43.4529 -120.476 -121.582 191.679 PRESSAVG: 62000 -45.4407 -77.5283 -4.72171 -77.5283 -2.91903 -32.7106 -4.72171 -32.7106 23.7497 GPRESSAVG: 62000 -45.9407 -79.453 -3.5148 -77.0992 -0.995387 -33.6946 -6.07982 -32.6166 22.2134 TIMING: 62000 CPU: 580.674, 0.0094381/step Wall: 580.674, 0.0094381/step, 0.0996244 hours remaining, 3842.125000 MB of memory in use. ENERGY: 62000 1919.3096 10419.0703 6933.5842 84.7457 -80747.7633 827.9075 0.0000 0.0000 24144.2212 -36418.9246 308.6440 -60563.1458 -36307.9471 310.5448 278.3005 292.5185 348941.0963 -8.2034 -8.2409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE equil2.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 -13.2504 -252.547 -145.558 -252.547 -400.187 30.0845 -145.558 30.0845 -114.729 GPRESSURE: 62500 -31.7786 -210.718 -306.728 -172.511 -243.886 -2.48247 -102.348 77.7934 -198.352 PRESSAVG: 62500 10.9087 -15.2275 -27.3775 -15.2275 -4.0111 -21.9436 -27.3775 -21.9436 8.4231 GPRESSAVG: 62500 9.97652 -17.4577 -28.0968 -13.1974 -4.30079 -22.4379 -26.8821 -21.6258 8.49082 TIMING: 62500 CPU: 585.404, 0.00946009/step Wall: 585.404, 0.00946009/step, 0.0985426 hours remaining, 3842.125000 MB of memory in use. ENERGY: 62500 1913.2817 10507.1753 6955.0838 93.3534 -80655.9638 638.0932 0.0000 0.0000 24131.8630 -36417.1134 308.4860 -60548.9764 -36307.6199 309.9158 -176.0554 -158.0056 349398.7934 5.1069 4.7222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 587.225 LDB: ============== END OF LOAD BALANCING =============== 587.226 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 587.229 LDB: ============= START OF LOAD BALANCING ============== 587.6 LDB: Largest compute 1084 load 0.043622 is 13.5% of average load 0.324050 LDB: Average compute 0.011266 is 3.5% of average load 0.324050 LDB: TIME 587.604 LOAD: AVG 0.32405 MAX 0.355778 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3842.12 MB LDB: TIME 587.607 LOAD: AVG 0.32405 MAX 0.355778 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: TIME 587.611 LOAD: AVG 0.32405 MAX 0.341425 PROXIES: TOTAL 1084 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: ============== END OF LOAD BALANCING =============== 587.614 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 587.617 WRITING COORDINATES TO DCD FILE equil2.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 -560.889 70.8445 -271.982 70.8445 -437.089 9.12409 -271.982 9.12409 355.688 GPRESSURE: 63000 -368.929 87.6583 -137.178 -155.251 -333.643 -1.2753 -236.384 -239.866 194.226 PRESSAVG: 63000 -76.5021 -50.2484 -32.0667 -50.2484 -46.8256 -51.4428 -32.0667 -51.4428 -7.47576 GPRESSAVG: 63000 -74.8829 -50.502 -29.223 -49.3084 -47.9092 -54.0583 -32.6131 -50.0187 -6.96304 TIMING: 63000 CPU: 590.087, 0.00936571/step Wall: 590.087, 0.00936571/step, 0.0962587 hours remaining, 3842.125000 MB of memory in use. ENERGY: 63000 1884.7848 10402.7535 7049.0218 89.5368 -80856.8221 575.7128 0.0000 0.0000 24336.6214 -36518.3909 311.1035 -60855.0123 -36259.4836 309.6367 -214.0967 -169.4487 348815.8930 -43.6011 -43.2517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE equil2.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 -390.911 -112.309 -293.476 -112.309 -358.183 -64.7434 -293.476 -64.7434 -739.543 GPRESSURE: 63500 -472.226 -178.797 -267.95 -40.7407 -363.253 -42.0946 -166.448 -165.31 -624.218 PRESSAVG: 63500 -80.4457 -35.0106 -94.2815 -35.0106 -36.0874 24.2086 -94.2815 24.2086 12.3545 GPRESSAVG: 63500 -80.2594 -35.6692 -95.802 -34.8745 -36.1806 22.0526 -92.0351 25.4889 12.2966 TIMING: 63500 CPU: 594.788, 0.00940184/step Wall: 594.788, 0.00940184/step, 0.0953242 hours remaining, 3842.125000 MB of memory in use. ENERGY: 63500 1892.2656 10469.5226 6949.1617 79.8317 -80814.3528 588.9374 0.0000 0.0000 24438.1391 -36396.4947 312.4012 -60834.6338 -36173.5614 309.6625 -496.2124 -486.5655 349424.6833 -34.7262 -34.7145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE equil2.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 -88.5895 21.1437 -432.99 21.1437 -560.02 -22.8376 -432.99 -22.8376 -593.212 GPRESSURE: 64000 -205.784 107.919 -425.147 -117.751 -420.729 40.0313 -457.013 183.704 -464.297 PRESSAVG: 64000 -38.7254 -38.4449 -83.1628 -38.4449 -26.7489 12.8801 -83.1628 12.8801 -7.96366 GPRESSAVG: 64000 -38.6758 -37.4456 -81.5235 -38.1036 -26.6158 13.0143 -82.3324 13.2658 -8.7809 TIMING: 64000 CPU: 599.456, 0.00933734/step Wall: 599.456, 0.00933734/step, 0.0933734 hours remaining, 3842.125000 MB of memory in use. ENERGY: 64000 1948.7346 10420.2235 6942.5310 84.5757 -80673.2984 679.2321 0.0000 0.0000 24381.8809 -36216.1205 311.6821 -60598.0014 -35841.4514 309.3771 -413.9407 -363.6030 350947.1221 -24.4793 -24.6908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 602.208 LDB: ============== END OF LOAD BALANCING =============== 602.21 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 602.212 LDB: ============= START OF LOAD BALANCING ============== 602.584 LDB: Largest compute 125 load 0.042969 is 13.3% of average load 0.321952 LDB: Average compute 0.011218 is 3.5% of average load 0.321952 LDB: TIME 602.588 LOAD: AVG 0.321952 MAX 0.349902 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3842.12 MB LDB: TIME 602.59 LOAD: AVG 0.321952 MAX 0.349902 PROXIES: TOTAL 1084 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: TIME 602.594 LOAD: AVG 0.321952 MAX 0.339311 PROXIES: TOTAL 1084 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: ============== END OF LOAD BALANCING =============== 602.597 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 602.601 WRITING COORDINATES TO DCD FILE equil2.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 212.581 -60.8797 132.063 -60.8797 -57.6845 228.711 132.063 228.711 -1083.47 GPRESSURE: 64500 256.322 60.7139 163.782 -106.391 -9.09107 275.856 62.5672 77.5019 -1145.95 PRESSAVG: 64500 -99.215 -38.5584 -14.9736 -38.5584 -71.2225 6.74606 -14.9736 6.74606 -17.2372 GPRESSAVG: 64500 -98.6122 -38.068 -14.9984 -38.8075 -72.8334 5.78864 -14.4802 5.44262 -14.3259 TIMING: 64500 CPU: 604.116, 0.00932005/step Wall: 604.116, 0.00932005/step, 0.091906 hours remaining, 3842.125000 MB of memory in use. ENERGY: 64500 1912.3014 10531.6483 7001.5141 90.9428 -80476.5789 567.8173 0.0000 0.0000 24444.1293 -35928.2257 312.4778 -60372.3550 -35529.5269 310.3272 -309.5250 -299.5727 350121.5392 -62.5582 -61.9238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE equil2.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 -296.927 10.0556 -79.4436 10.0556 223.392 114.879 -79.4436 114.879 203.161 GPRESSURE: 65000 -89.3785 259.946 -263.787 98.3083 224.032 19.7908 -9.94457 134.077 26.8696 PRESSAVG: 65000 34.2349 -20.5595 -38.3879 -20.5595 49.3759 54.9978 -38.3879 54.9978 5.45944 GPRESSAVG: 65000 32.5553 -20.2779 -40.1101 -20.5216 48.5835 55.4426 -35.9118 57.0917 5.02853 TIMING: 65000 CPU: 608.863, 0.00949249/step Wall: 608.863, 0.00949249/step, 0.0922881 hours remaining, 3842.125000 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 1874.0732 10413.9526 6971.0842 84.6750 -80510.2577 739.9833 0.0000 0.0000 24215.7434 -36210.7461 309.5583 -60426.4894 -36041.2216 312.3253 43.2085 53.8410 350594.9315 29.6901 28.7224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE equil2.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 -339.173 -116.973 -163.887 -116.973 -408.733 -7.84991 -163.887 -7.84991 519.154 GPRESSURE: 65500 -229.137 -189.679 -193.577 -37.3565 -315.771 1.86669 89.5703 -70.2331 438.376 PRESSAVG: 65500 -52.7675 -26.0715 1.05802 -26.0715 -41.3429 11.0126 1.05802 11.0126 -14.9446 GPRESSAVG: 65500 -51.2976 -23.3692 -0.296102 -28.8232 -39.8656 10.1871 1.67038 11.5562 -13.1034 TIMING: 65500 CPU: 613.512, 0.00929771/step Wall: 613.512, 0.00929771/step, 0.0891031 hours remaining, 3842.125000 MB of memory in use. ENERGY: 65500 1893.8088 10501.1228 7002.5461 77.6739 -80497.8923 524.1583 0.0000 0.0000 24199.3780 -36299.2045 309.3491 -60498.5825 -36119.0373 310.7540 -76.2508 -35.5105 349844.9490 -36.3517 -34.7555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 617.169 LDB: ============== END OF LOAD BALANCING =============== 617.17 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 617.173 LDB: ============= START OF LOAD BALANCING ============== 617.547 LDB: Largest compute 1084 load 0.041703 is 12.9% of average load 0.323919 LDB: Average compute 0.011251 is 3.5% of average load 0.323919 LDB: TIME 617.551 LOAD: AVG 0.323919 MAX 0.361506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3842.12 MB LDB: TIME 617.554 LOAD: AVG 0.323919 MAX 0.361506 PROXIES: TOTAL 1084 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: TIME 617.557 LOAD: AVG 0.323919 MAX 0.341491 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: ============== END OF LOAD BALANCING =============== 617.56 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 617.563 WRITING COORDINATES TO DCD FILE equil2.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 -174.179 264.431 58.1598 264.431 -128.328 -209.938 58.1598 -209.938 394.884 GPRESSURE: 66000 5.75249 -2.36513 28.4198 281.175 -133.778 -187.004 -2.88858 -222.799 298.795 PRESSAVG: 66000 -189.993 -27.3606 -6.72389 -27.3606 -51.6513 58.9364 -6.72389 58.9364 -0.428888 GPRESSAVG: 66000 -190.372 -28.4149 -5.6065 -28.5197 -50.8112 59.9518 -7.64529 60.5648 0.0728204 TIMING: 66000 CPU: 618.169, 0.00931424/step Wall: 618.169, 0.00931423/step, 0.0879678 hours remaining, 3842.125000 MB of memory in use. ENERGY: 66000 1903.0178 10446.1727 6983.2971 90.9424 -81127.8244 822.9212 0.0000 0.0000 24267.2251 -36614.2482 310.2164 -60881.4732 -36503.2671 309.9480 30.7923 56.9229 349788.2568 -80.6912 -80.3702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE equil2.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 728.442 -221.695 -135.179 -221.695 -266.365 440.045 -135.179 440.045 192.713 GPRESSURE: 66500 728.243 -228.277 -217.04 -284.113 -200.158 581.96 -88.4122 430.306 195.186 PRESSAVG: 66500 -138.831 17.245 -49.4542 17.245 -100.42 45.8313 -49.4542 45.8313 -2.9834 GPRESSAVG: 66500 -138.52 15.9257 -47.4452 15.5758 -100.047 45.1894 -51.3426 48.4594 -2.74908 TIMING: 66500 CPU: 622.813, 0.00928848/step Wall: 622.813, 0.00928848/step, 0.0864345 hours remaining, 3842.125000 MB of memory in use. ENERGY: 66500 1957.1322 10497.6132 6944.2769 88.0330 -80771.4366 803.7764 0.0000 0.0000 24138.4594 -36342.1455 308.5703 -60480.6049 -36192.6821 310.2383 218.2633 241.0904 349184.4902 -80.7448 -80.4387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE equil2.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 66.2248 -199.927 120.845 -199.927 225.954 464.215 120.845 464.215 157.36 GPRESSURE: 67000 171.591 -287.66 98.816 -74.4416 187.048 465.065 215.089 588.973 153.117 PRESSAVG: 67000 -160.103 -17.8264 -20.547 -17.8264 -42.4578 105.856 -20.547 105.856 0.075715 GPRESSAVG: 67000 -159.535 -17.1364 -18.8717 -17.8962 -41.7057 106.834 -19.6772 108.939 -0.243678 TIMING: 67000 CPU: 627.525, 0.00942408/step Wall: 627.525, 0.00942408/step, 0.0863874 hours remaining, 3842.125000 MB of memory in use. ENERGY: 67000 1952.9732 10439.2269 6947.1813 97.7864 -80925.4147 892.1290 0.0000 0.0000 24255.7453 -36340.3725 310.0696 -60596.1178 -36125.5033 310.2215 149.8461 170.5852 348460.5350 -67.4951 -67.1614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 632.138 LDB: ============== END OF LOAD BALANCING =============== 632.139 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 632.142 LDB: ============= START OF LOAD BALANCING ============== 632.515 LDB: Largest compute 1084 load 0.042564 is 13.2% of average load 0.323579 LDB: Average compute 0.011270 is 3.5% of average load 0.323579 LDB: TIME 632.519 LOAD: AVG 0.323579 MAX 0.356746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3842.12 MB LDB: TIME 632.522 LOAD: AVG 0.323579 MAX 0.356746 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: TIME 632.526 LOAD: AVG 0.323579 MAX 0.341003 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: ============== END OF LOAD BALANCING =============== 632.529 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 632.533 WRITING COORDINATES TO DCD FILE equil2.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 -191.75 -138.278 -181.246 -138.278 -205.027 233.435 -181.246 233.435 273.458 GPRESSURE: 67500 -143.852 -216.248 -197.222 -181.79 -343.959 370.358 -156.934 274.89 381.331 PRESSAVG: 67500 -24.4321 -41.004 -19.2253 -41.004 -24.823 -18.8658 -19.2253 -18.8658 2.42947 GPRESSAVG: 67500 -24.6348 -40.9636 -19.6635 -43.9157 -24.3524 -18.3786 -19.8406 -20.3211 2.01394 TIMING: 67500 CPU: 632.228, 0.00940595/step Wall: 632.228, 0.00940595/step, 0.0849148 hours remaining, 3842.125000 MB of memory in use. ENERGY: 67500 1905.3179 10501.5995 6999.2830 88.6896 -80786.1235 649.8224 0.0000 0.0000 24040.4531 -36600.9580 307.3175 -60641.4111 -36628.6937 311.1816 -41.1065 -35.4933 348295.8178 -15.6086 -15.6577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE equil2.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 137.831 277.417 308.761 277.417 35.2158 -158.102 308.761 -158.102 -397.795 GPRESSURE: 68000 88.4577 235.689 353.219 159.779 31.8224 -165.355 245.592 3.07092 -271.521 PRESSAVG: 68000 15.8878 -103.562 -6.44986 -103.562 12.9701 11.606 -6.44986 11.606 19.8028 GPRESSAVG: 68000 17.4944 -102.444 -6.24334 -106.057 14.1576 13.3885 -4.72108 11.4664 19.0712 TIMING: 68000 CPU: 636.895, 0.00933511/step Wall: 636.895, 0.00933511/step, 0.0829788 hours remaining, 3842.125000 MB of memory in use. ENERGY: 68000 1915.5785 10327.4137 6932.1655 81.3462 -80803.2073 805.0705 0.0000 0.0000 24250.0302 -36491.6025 309.9966 -60741.6328 -36286.7430 309.1534 -74.9159 -50.4138 349606.3957 16.2203 16.9077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE equil2.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 -178.668 55.4635 -394.915 55.4635 330.728 -54.87 -394.915 -54.87 -398.917 GPRESSURE: 68500 -125.824 68.4761 -424.743 95.3495 265.54 48.8686 -346.287 -39.3335 -342.615 PRESSAVG: 68500 -116.608 7.59228 -24.9575 7.59228 2.74676 -11.8634 -24.9575 -11.8634 -11.9477 GPRESSAVG: 68500 -115.738 8.19431 -23.6296 9.83548 1.55354 -11.0604 -24.0332 -13.8455 -12.5787 TIMING: 68500 CPU: 641.562, 0.00933251/step Wall: 641.562, 0.00933251/step, 0.0816595 hours remaining, 3842.125000 MB of memory in use. ENERGY: 68500 1889.0222 10209.3652 6925.6191 88.2974 -80208.6317 544.5235 0.0000 0.0000 24487.8948 -36063.9096 313.0373 -60551.8044 -35786.5915 309.1403 -82.2857 -67.6331 350792.5219 -41.9363 -42.2543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 647.114 LDB: ============== END OF LOAD BALANCING =============== 647.116 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 647.118 LDB: ============= START OF LOAD BALANCING ============== 647.487 LDB: Largest compute 125 load 0.041302 is 12.8% of average load 0.322316 LDB: Average compute 0.011204 is 3.5% of average load 0.322316 LDB: TIME 647.491 LOAD: AVG 0.322316 MAX 0.359701 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3842.12 MB LDB: TIME 647.494 LOAD: AVG 0.322316 MAX 0.359701 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: TIME 647.499 LOAD: AVG 0.322316 MAX 0.339761 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3842.12 MB LDB: ============== END OF LOAD BALANCING =============== 647.502 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 647.506 WRITING COORDINATES TO DCD FILE equil2.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 -406.228 -274.567 45.9959 -274.567 543.974 82.1757 45.9959 82.1757 440.301 GPRESSURE: 69000 -198.77 -321.45 72.3864 -141.273 521.068 46.8097 313.098 -13.4412 396.113 PRESSAVG: 69000 -59.2912 -7.78933 -16.7573 -7.78933 2.27513 23.5326 -16.7573 23.5326 5.81443 GPRESSAVG: 69000 -58.7606 -7.41756 -15.8969 -7.13351 0.768949 23.0338 -14.2111 21.6737 5.09899 TIMING: 69000 CPU: 646.275, 0.00942704/step Wall: 646.275, 0.00942704/step, 0.0811773 hours remaining, 3842.125000 MB of memory in use. ENERGY: 69000 1928.3836 10384.0902 6938.7741 87.0702 -80556.3773 658.2660 0.0000 0.0000 24238.2972 -36321.4959 309.8466 -60559.7931 -36199.5890 311.1206 192.6824 239.4701 350414.9680 -17.0672 -17.6309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE equil2.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 13.4868 95.9307 -419.363 95.9307 455.756 55.9479 -419.363 55.9479 -115.411 GPRESSURE: 69500 115.699 57.0126 -290.422 121.877 316.651 -90.5317 -191.584 73.3947 -45.9792 PRESSAVG: 69500 -33.57 -19.6962 12.5158 -19.6962 -134.496 4.47772 12.5158 4.47772 12.1385 GPRESSAVG: 69500 -32.1143 -19.0589 13.5492 -20.0187 -136.091 6.24056 12.4319 3.7365 11.622 TIMING: 69500 CPU: 650.913, 0.00927469/step Wall: 650.913, 0.00927469/step, 0.0785772 hours remaining, 3848.125000 MB of memory in use. ENERGY: 69500 1884.0749 10340.9553 6955.1847 79.3441 -80784.3910 601.5826 0.0000 0.0000 24017.7035 -36905.5460 307.0267 -60923.2494 -36909.8751 310.7686 117.9440 128.7900 349797.8260 -51.9758 -52.1943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE equil2.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 -211.489 157.451 42.1693 157.451 -149.509 -229.053 42.1693 -229.053 -646.446 GPRESSURE: 70000 -258.269 106.959 14.4496 4.16829 -116.541 -33.5315 217.57 -185.092 -597.414 PRESSAVG: 70000 -82.553 57.7474 -9.96557 57.7474 -63.9335 31.3604 -9.96557 31.3604 -0.750049 GPRESSAVG: 70000 -83.1794 55.4656 -11.0357 57.7718 -62.4818 32.7009 -9.4369 28.4407 -0.866422 TIMING: 70000 CPU: 655.58, 0.00933493/step Wall: 655.58, 0.00933493/step, 0.0777911 hours remaining, 3848.125000 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 1890.7295 10406.4163 6931.5609 94.3953 -80594.1060 494.9238 0.0000 0.0000 24312.2863 -36463.7938 310.7924 -60776.0801 -36267.6479 308.2475 -335.8147 -324.0749 349514.4842 -49.0789 -48.8425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE equil2.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 365.385 -6.20469 -211.326 -6.20469 -126.966 191.573 -211.326 191.573 -180.761 GPRESSURE: 70500 322.916 -83.9315 -131.711 -25.1644 -73.0443 167.852 -177.891 121.184 -80.6086 PRESSAVG: 70500 -38.0691 37.3398 -62.2768 37.3398 -103.012 41.0376 -62.2768 41.0376 4.59764 GPRESSAVG: 70500 -38.0745 36.9944 -61.8108 35.3421 -102.397 38.0921 -63.024 42.0408 3.8852 TIMING: 70500 CPU: 660.266, 0.00937209/step Wall: 660.266, 0.00937209/step, 0.0767991 hours remaining, 3848.125000 MB of memory in use. ENERGY: 70500 1861.2648 10458.0175 6938.1818 103.7607 -80598.8720 541.0174 0.0000 0.0000 24220.1444 -36476.4854 309.6145 -60696.6298 -36361.6758 309.7903 19.2196 56.4211 348300.3019 -45.4945 -45.5288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 662.087 LDB: ============== END OF LOAD BALANCING =============== 662.088 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 662.09 LDB: ============= START OF LOAD BALANCING ============== 662.469 LDB: Largest compute 1084 load 0.043818 is 13.5% of average load 0.323801 LDB: Average compute 0.011255 is 3.5% of average load 0.323801 LDB: TIME 662.473 LOAD: AVG 0.323801 MAX 0.36667 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 662.476 LOAD: AVG 0.323801 MAX 0.36667 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3848.12 MB LDB: TIME 662.481 LOAD: AVG 0.323801 MAX 0.341153 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 662.484 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 662.487 WRITING COORDINATES TO DCD FILE equil2.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 558.081 170.901 69.6975 170.901 280.118 -110.426 69.6975 -110.426 196.022 GPRESSURE: 71000 605.85 43.9253 147.782 75.3484 205.336 -198.562 228.343 -52.4531 249.422 PRESSAVG: 71000 11.0354 11.2149 -9.71718 11.2149 -12.7285 9.97461 -9.71718 9.97461 9.95972 GPRESSAVG: 71000 11.0384 8.14358 -10.4322 12.7058 -13.1592 11.3084 -10.2881 8.89718 10.4049 TIMING: 71000 CPU: 664.926, 0.0093205/step Wall: 664.926, 0.0093205/step, 0.0750818 hours remaining, 3848.125000 MB of memory in use. ENERGY: 71000 1880.3018 10377.8455 6925.6391 77.5083 -81089.3341 813.0632 0.0000 0.0000 24157.9933 -36856.9830 308.8200 -61014.9763 -36845.0474 310.1176 344.7404 353.5361 350583.6569 2.7555 2.7613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE equil2.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 -334.656 140.238 51.6023 140.238 -14.085 -41.5341 51.6023 -41.5341 439.633 GPRESSURE: 71500 -269.221 271.909 -83.9345 40.0774 -94.7396 -209.464 179.671 -235 495.702 PRESSAVG: 71500 -103.306 64.4235 -38.6989 64.4235 -121.375 -53.1514 -38.6989 -53.1514 5.6733 GPRESSAVG: 71500 -103.509 66.5719 -38.3553 64.4935 -123.043 -53.6299 -38.9843 -52.3459 4.56694 TIMING: 71500 CPU: 669.581, 0.00930877/step Wall: 669.581, 0.00930877/step, 0.0736945 hours remaining, 3848.125000 MB of memory in use. ENERGY: 71500 1864.3689 10526.4626 6931.3002 89.7049 -80705.0825 703.6567 0.0000 0.0000 24449.8541 -36139.7353 312.5510 -60589.5894 -35809.8539 308.6383 30.2975 43.9139 349090.0240 -73.0027 -73.9952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE equil2.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 229.02 -27.233 -161.412 -27.233 -419.651 193.23 -161.412 193.23 -401.502 GPRESSURE: 72000 250.906 80.6699 -131.201 -123.554 -490.734 158.389 -57.8939 220.005 -320.565 PRESSAVG: 72000 0.124669 64.6979 -73.3346 64.6979 -111.673 41.064 -73.3346 41.064 -11.6623 GPRESSAVG: 72000 -0.344034 65.402 -74.2167 63.7996 -113.733 40.8122 -73.9074 40.1884 -11.7701 TIMING: 72000 CPU: 674.228, 0.00929526/step Wall: 674.228, 0.00929526/step, 0.0722965 hours remaining, 3848.125000 MB of memory in use. ENERGY: 72000 1872.5782 10488.9820 6965.2589 89.1341 -80695.9611 669.8391 0.0000 0.0000 24395.3003 -36214.8686 311.8536 -60610.1689 -36167.3848 312.0289 -197.3781 -186.7976 349994.4807 -41.0701 -41.9489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 676.959 LDB: ============== END OF LOAD BALANCING =============== 676.96 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 676.963 LDB: ============= START OF LOAD BALANCING ============== 677.329 LDB: Largest compute 1084 load 0.044963 is 13.9% of average load 0.323344 LDB: Average compute 0.011237 is 3.5% of average load 0.323344 LDB: TIME 677.334 LOAD: AVG 0.323344 MAX 0.35402 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 677.337 LOAD: AVG 0.323344 MAX 0.35402 PROXIES: TOTAL 1087 MAXPE 19 MAXPATCH 19 RefineTorusLB MEM: 3848.12 MB LDB: TIME 677.341 LOAD: AVG 0.323344 MAX 0.340849 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 677.344 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 677.348 WRITING COORDINATES TO DCD FILE equil2.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 32.4749 -150.118 104.181 -150.118 -36.7421 -30.4766 104.181 -30.4766 313.153 GPRESSURE: 72500 -52.7978 -168.371 88.334 -153.147 87.4831 62.7008 1.04273 51.6097 405.351 PRESSAVG: 72500 -51.3789 -3.51518 -42.1582 -3.51518 -36.8618 33.0474 -42.1582 33.0474 2.62909 GPRESSAVG: 72500 -51.4678 -3.59256 -43.816 -1.4722 -35.7877 34.8039 -42.4441 34.652 1.48405 TIMING: 72500 CPU: 678.897, 0.00933753/step Wall: 678.897, 0.00933753/step, 0.0713284 hours remaining, 3848.125000 MB of memory in use. ENERGY: 72500 1929.9807 10538.8754 6922.7045 88.1327 -80721.7741 665.6858 0.0000 0.0000 24387.7585 -36188.6367 311.7572 -60576.3951 -36044.2753 311.5918 102.9621 146.6787 350344.4553 -28.5372 -28.5905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE equil2.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 -407.461 544.928 -53.2557 544.928 -138.465 -33.3799 -53.2557 -33.3799 136.533 GPRESSURE: 73000 -450.907 621.398 -29.2365 226.724 -47.491 -193.364 19.3479 223.916 207.764 PRESSAVG: 73000 -131.299 51.4135 -59.9083 51.4135 -133.778 13.7844 -59.9083 13.7844 8.40628 GPRESSAVG: 73000 -130.64 51.8119 -59.9153 51.6071 -134.712 13.0141 -59.5533 13.137 8.94139 TIMING: 73000 CPU: 683.559, 0.00932329/step Wall: 683.559, 0.00932329/step, 0.0699247 hours remaining, 3848.125000 MB of memory in use. ENERGY: 73000 1901.4692 10467.9416 6996.3877 96.9638 -80834.1366 808.6795 0.0000 0.0000 24237.5864 -36325.1083 309.8375 -60562.6947 -36197.9645 310.7034 -136.4645 -96.8780 350125.0794 -85.5569 -85.4703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE equil2.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 -427.046 -184.228 22.9999 -184.228 197.17 -13.6971 22.9999 -13.6971 870.337 GPRESSURE: 73500 -353.875 -300.575 -26.5028 -129.767 53.5537 13.2822 123.027 -1.34889 961.859 PRESSAVG: 73500 -96.0574 10.336 -30.8044 10.336 -121.063 8.00737 -30.8044 8.00737 4.17111 GPRESSAVG: 73500 -95.7915 9.54447 -31.653 9.85728 -120.266 7.41149 -32.576 8.5878 4.19667 TIMING: 73500 CPU: 688.206, 0.00929521/step Wall: 688.206, 0.0092952/step, 0.068423 hours remaining, 3848.125000 MB of memory in use. ENERGY: 73500 1876.0429 10382.9709 6963.6927 85.1433 -80591.1840 693.6024 0.0000 0.0000 24189.3698 -36400.3621 309.2211 -60589.7319 -36203.2016 310.3371 213.4873 220.5126 350447.1866 -70.9831 -70.6203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 691.914 LDB: ============== END OF LOAD BALANCING =============== 691.915 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 691.917 LDB: ============= START OF LOAD BALANCING ============== 692.294 LDB: Largest compute 1084 load 0.044817 is 13.8% of average load 0.324072 LDB: Average compute 0.011257 is 3.5% of average load 0.324072 LDB: TIME 692.298 LOAD: AVG 0.324072 MAX 0.354431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 692.3 LOAD: AVG 0.324072 MAX 0.354431 PROXIES: TOTAL 1085 MAXPE 19 MAXPATCH 18 RefineTorusLB MEM: 3848.12 MB LDB: TIME 692.305 LOAD: AVG 0.324072 MAX 0.341506 PROXIES: TOTAL 1082 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 692.307 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 692.311 WRITING COORDINATES TO DCD FILE equil2.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 164.813 17.1067 158.056 17.1067 -503.894 -149.1 158.056 -149.1 239.846 GPRESSURE: 74000 82.7226 76.8667 140.541 -88.729 -288.02 -10.6698 191.238 -156.736 195.35 PRESSAVG: 74000 -51.054 -7.97557 8.95475 -7.97557 -11.4309 10.3061 8.95475 10.3061 16.4048 GPRESSAVG: 74000 -51.2179 -8.87718 9.60453 -10.535 -10.36 10.0177 11.2019 10.7801 15.6003 TIMING: 74000 CPU: 692.923, 0.0094329/step Wall: 692.923, 0.0094329/step, 0.0681265 hours remaining, 3848.125000 MB of memory in use. ENERGY: 74000 1949.3659 10528.1504 7017.2917 92.9668 -80540.5176 483.4358 0.0000 0.0000 24218.0332 -36251.2738 309.5875 -60469.3070 -36141.6149 311.0533 -33.0785 -3.3158 349207.6084 -15.3600 -15.3259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE equil2.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 -147.39 51.1703 162.163 51.1703 -230.429 329.246 162.163 329.246 1036.59 GPRESSURE: 74500 -202.016 167.633 179.435 54.7421 -62.1314 308.809 292.387 347.482 950.237 PRESSAVG: 74500 -90.3637 -0.27761 -37.7212 -0.27761 -82.3674 89.9632 -37.7212 89.9632 -6.81943 GPRESSAVG: 74500 -91.3826 2.01767 -38.7566 -1.44031 -83.2119 89.435 -36.8571 92.0044 -7.11542 TIMING: 74500 CPU: 697.557, 0.00926752/step Wall: 697.557, 0.00926752/step, 0.065645 hours remaining, 3848.125000 MB of memory in use. ENERGY: 74500 1895.7703 10407.3212 6984.2393 88.0045 -80921.5874 806.4759 0.0000 0.0000 24099.0045 -36640.7717 308.0660 -60739.7762 -36595.9993 310.0974 219.5910 228.6967 348892.1786 -59.8502 -60.5700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE equil2.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 300.298 154.054 536.545 154.054 489.667 96.4134 536.545 96.4134 533.069 GPRESSURE: 75000 382.105 -18.1794 557.976 166.771 282.113 38.1298 555.438 53.288 693.796 PRESSAVG: 75000 -0.350423 29.6931 -30.7145 29.6931 -4.30744 40.2419 -30.7145 40.2419 -12.0287 GPRESSAVG: 75000 0.861741 27.9061 -29.603 28.2874 -5.57009 38.8596 -31.6538 42.3057 -9.71307 TIMING: 75000 CPU: 702.215, 0.0093173/step Wall: 702.215, 0.00931731/step, 0.0647035 hours remaining, 3848.125000 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 1894.2540 10502.9110 6934.0397 85.0994 -80859.1362 710.1340 0.0000 0.0000 24239.5800 -36493.1180 309.8630 -60732.6980 -36315.8809 309.2227 441.0115 452.6717 348194.1748 -5.5622 -4.8071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 706.823 LDB: ============== END OF LOAD BALANCING =============== 706.824 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 706.826 LDB: ============= START OF LOAD BALANCING ============== 707.205 LDB: Largest compute 1084 load 0.044880 is 13.8% of average load 0.324349 LDB: Average compute 0.011271 is 3.5% of average load 0.324349 LDB: TIME 707.209 LOAD: AVG 0.324349 MAX 0.353354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 707.212 LOAD: AVG 0.324349 MAX 0.353354 PROXIES: TOTAL 1082 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 707.214 LOAD: AVG 0.324349 MAX 0.341655 PROXIES: TOTAL 1082 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 707.217 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 707.221 WRITING COORDINATES TO DCD FILE equil2.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 -246.04 -45.976 -231.394 -45.976 112.004 -128.636 -231.394 -128.636 160.451 GPRESSURE: 75500 -162.679 -64.3522 -251.303 -51.5272 146.984 -125.797 -186.686 -169.303 -26.5883 PRESSAVG: 75500 37.2852 59.4511 -48.1584 59.4511 -105.067 43.9272 -48.1584 43.9272 -3.96662 GPRESSAVG: 75500 38.0209 57.2577 -49.1763 60.5039 -105.214 43.6186 -49.677 42.5609 -4.34143 TIMING: 75500 CPU: 706.911, 0.00939097/step Wall: 706.911, 0.00939096/step, 0.0639107 hours remaining, 3848.125000 MB of memory in use. ENERGY: 75500 1965.9609 10417.7537 6983.2446 94.0904 -81005.0263 891.9502 0.0000 0.0000 23921.5203 -36730.5060 305.7971 -60652.0264 -36682.5399 309.0957 8.8049 -14.0944 349084.8201 -23.9162 -23.8447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE equil2.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 396.177 -354.166 115.511 -354.166 160.226 -143.558 115.511 -143.558 -443.451 GPRESSURE: 76000 356.024 -421.248 -117.587 -243.492 185.456 -79.2907 154.338 -234.753 -386.408 PRESSAVG: 76000 -85.8354 -18.6721 -15.2165 -18.6721 -135.896 -28.5312 -15.2165 -28.5312 -15.5432 GPRESSAVG: 76000 -87.482 -18.8075 -14.8024 -22.3697 -133.669 -29.0062 -15.2758 -26.9123 -16.4776 TIMING: 76000 CPU: 711.541, 0.00925981/step Wall: 711.541, 0.00925982/step, 0.0617321 hours remaining, 3848.125000 MB of memory in use. ENERGY: 76000 1946.8696 10356.4056 6990.7986 86.5265 -81087.1742 863.1333 0.0000 0.0000 24176.4649 -36666.9756 309.0562 -60843.4405 -36471.9602 307.9619 37.6507 51.6906 349707.4424 -79.0915 -79.2095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE equil2.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 -360.64 -227.419 51.9534 -227.419 170.917 -8.69674 51.9534 -8.69674 -204.071 GPRESSURE: 76500 -402.306 -343.126 65.7101 -215.61 255.22 32.3528 85.2542 -5.49942 -202.366 PRESSAVG: 76500 -102.825 -34.925 -16.0726 -34.925 -40.9082 -20.8218 -16.0726 -20.8218 -17.7766 GPRESSAVG: 76500 -102.423 -35.6478 -14.8162 -35.9401 -42.3403 -20.6699 -15.6002 -20.6612 -18.0945 TIMING: 76500 CPU: 716.17, 0.00925914/step Wall: 716.17, 0.00925914/step, 0.0604416 hours remaining, 3848.125000 MB of memory in use. ENERGY: 76500 1855.1521 10424.1035 6954.7728 100.2428 -80756.0998 675.9286 0.0000 0.0000 24071.1281 -36674.7720 307.7096 -60745.9002 -36550.5754 308.4284 -131.2648 -116.4839 351087.7399 -53.8365 -54.2861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 721.674 LDB: ============== END OF LOAD BALANCING =============== 721.676 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 721.678 LDB: ============= START OF LOAD BALANCING ============== 722.043 LDB: Largest compute 1084 load 0.045712 is 14.2% of average load 0.320797 LDB: Average compute 0.011207 is 3.5% of average load 0.320797 LDB: TIME 722.047 LOAD: AVG 0.320797 MAX 0.347441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 722.05 LOAD: AVG 0.320797 MAX 0.347441 PROXIES: TOTAL 1082 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 722.054 LOAD: AVG 0.320797 MAX 0.338165 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 722.057 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 722.06 WRITING COORDINATES TO DCD FILE equil2.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 196.163 68.4184 -48.2477 68.4184 -224.068 -173.821 -48.2477 -173.821 -166.16 GPRESSURE: 77000 277.563 38.4521 -82.3452 -5.98679 -244.253 -273.448 135.208 -181.916 -235.372 PRESSAVG: 77000 -85.0374 -34.4968 -1.764 -34.4968 -9.51874 64.4283 -1.764 64.4283 -4.89069 GPRESSAVG: 77000 -84.2226 -33.9213 -3.06256 -36.042 -8.49891 63.0817 -0.585515 63.3413 -3.91187 TIMING: 77000 CPU: 720.818, 0.00929653/step Wall: 720.818, 0.00929653/step, 0.0593945 hours remaining, 3848.125000 MB of memory in use. ENERGY: 77000 1924.4634 10459.3215 6990.7750 89.7777 -81189.6980 933.1276 0.0000 0.0000 24339.5561 -36452.6767 311.1410 -60792.2328 -36234.2419 309.2609 -64.6883 -67.3543 350119.5706 -33.1489 -32.2111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE equil2.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 234.052 -9.39586 -120.966 -9.39586 78.1156 -118.163 -120.966 -118.163 56.6227 GPRESSURE: 77500 338.905 16.1684 -120.917 -174.916 291.883 -148.202 49.9308 -328.265 -145.658 PRESSAVG: 77500 -51.4554 -9.70395 9.25738 -9.70395 6.66156 41.6982 9.25738 41.6982 -5.41002 GPRESSAVG: 77500 -52.0906 -12.868 9.67659 -9.67407 7.63709 42.5322 9.17414 40.6684 -7.03091 TIMING: 77500 CPU: 725.464, 0.00929046/step Wall: 725.464, 0.00929046/step, 0.0580654 hours remaining, 3848.125000 MB of memory in use. ENERGY: 77500 1944.0873 10328.9602 6969.1590 92.6732 -80543.9268 682.5937 0.0000 0.0000 24130.9586 -36395.4948 308.4744 -60526.4534 -36216.7549 309.4302 122.9300 161.7101 349330.8351 -16.7346 -17.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE equil2.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 -10.0105 156.848 -32.1768 156.848 214.297 283.701 -32.1768 283.701 296.184 GPRESSURE: 78000 175.844 114.481 -76.0319 80.3228 163.613 326.248 -135.411 327.988 274.613 PRESSAVG: 78000 1.18615 2.97398 -6.52007 2.97398 -7.84401 21.8128 -6.52007 21.8128 11.601 GPRESSAVG: 78000 3.43962 4.96622 -5.74909 2.12395 -8.68739 20.7088 -6.86962 19.9714 10.0549 TIMING: 78000 CPU: 730.104, 0.00928034/step Wall: 730.104, 0.00928035/step, 0.0567132 hours remaining, 3848.125000 MB of memory in use. ENERGY: 78000 1902.7436 10357.8915 6970.6282 86.3184 -81096.0275 833.5989 0.0000 0.0000 24203.9682 -36740.8788 309.4078 -60944.8470 -36543.7299 308.4777 166.8233 204.6901 348417.7890 1.6477 1.6024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE equil2.dcd AT STEP 78500 WRITING COORDINATES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 478.379 298.613 -106.878 298.613 -227.145 388.553 -106.878 388.553 138.362 GPRESSURE: 78500 474.147 174.748 -68.7552 279.627 -113.597 405.338 85.2138 352.541 94.2604 PRESSAVG: 78500 5.24839 9.65614 27.4213 9.65614 33.2207 44.7463 27.4213 44.7463 -0.299328 GPRESSAVG: 78500 4.85713 10.1614 24.6123 8.58449 31.7965 42.411 29.4516 44.5231 -0.382863 TIMING: 78500 CPU: 734.74, 0.00927244/step Wall: 734.74, 0.00927244/step, 0.0553771 hours remaining, 3848.125000 MB of memory in use. ENERGY: 78500 1899.1117 10533.3023 6944.8882 90.4275 -80849.5654 770.9700 0.0000 0.0000 24107.0324 -36503.8333 308.1686 -60610.8658 -36364.5673 309.4150 129.8650 151.6034 349227.2690 12.7232 12.0903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 WRITING VELOCITIES TO RESTART FILE AT STEP 78500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 736.562 LDB: ============== END OF LOAD BALANCING =============== 736.563 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 736.566 LDB: ============= START OF LOAD BALANCING ============== 736.93 LDB: Largest compute 2938 load 0.042826 is 13.3% of average load 0.321660 LDB: Average compute 0.011242 is 3.5% of average load 0.321660 LDB: TIME 736.935 LOAD: AVG 0.32166 MAX 0.350268 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 736.937 LOAD: AVG 0.32166 MAX 0.350268 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 736.942 LOAD: AVG 0.32166 MAX 0.339013 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 736.945 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 736.948 WRITING COORDINATES TO DCD FILE equil2.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 63.4195 -75.9832 -109.416 -75.9832 -286.906 -49.6323 -109.416 -49.6323 -311.368 GPRESSURE: 79000 48.8392 -53.1184 -135.245 -40.4874 -364.581 -148.091 66.0834 45.3326 -195.9 PRESSAVG: 79000 -177.005 23.6541 -14.3311 23.6541 -80.1337 34.9732 -14.3311 34.9732 -4.45982 GPRESSAVG: 79000 -177.48 27.1104 -14.1538 23.6135 -80.3271 36.5947 -12.4161 35.9033 -5.49866 TIMING: 79000 CPU: 739.434, 0.00938845/step Wall: 739.434, 0.00938845/step, 0.0547659 hours remaining, 3848.125000 MB of memory in use. ENERGY: 79000 1908.9055 10312.3409 7050.2165 91.4179 -80695.9477 660.1740 0.0000 0.0000 24071.8392 -36601.0538 307.7187 -60672.8930 -36491.7347 308.8169 -178.2847 -170.5473 350410.3508 -87.1996 -87.7685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE equil2.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 -76.1033 239.515 -145.998 239.515 354.285 469.969 -145.998 469.969 209.489 GPRESSURE: 79500 -49.6378 58.7909 -78.6839 237.876 416.577 430.798 -96.0759 357.217 186.561 PRESSAVG: 79500 -134.504 49.2484 10.4786 49.2484 -60.6686 -38.5087 10.4786 -38.5087 -2.84918 GPRESSAVG: 79500 -134.65 48.0999 11.0216 49.381 -60.1217 -39.3951 9.13368 -38.4131 -3.18434 TIMING: 79500 CPU: 744.183, 0.00949762/step Wall: 744.183, 0.00949762/step, 0.0540836 hours remaining, 3848.125000 MB of memory in use. ENERGY: 79500 1857.4030 10443.5950 6931.8245 91.4940 -80864.1343 762.6919 0.0000 0.0000 24294.5453 -36482.5807 310.5656 -60777.1260 -36245.7857 308.6658 162.5567 184.4999 349511.9472 -66.0072 -65.9855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE equil2.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 310.857 -49.4144 86.0271 -49.4144 162.591 -15.1406 86.0271 -15.1406 264.343 GPRESSURE: 80000 396.117 -14.0057 66.1601 57.0524 178.387 47.9173 221.824 -253.256 263.684 PRESSAVG: 80000 -150.064 33.4509 -2.38581 33.4509 -29.49 47.1309 -2.38581 47.1309 5.68258 GPRESSAVG: 80000 -150.02 35.2817 -2.19165 31.8222 -28.7109 47.0592 -0.548241 45.9832 5.05586 TIMING: 80000 CPU: 748.891, 0.00941526/step Wall: 748.891, 0.00941526/step, 0.052307 hours remaining, 3848.125000 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 1859.5533 10452.7051 6979.4434 85.7864 -81090.7505 836.5575 0.0000 0.0000 24172.3604 -36704.3445 309.0037 -60876.7048 -36563.7844 309.6187 245.9304 279.3958 348962.2046 -57.9571 -57.8915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 751.638 LDB: ============== END OF LOAD BALANCING =============== 751.639 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 751.641 LDB: ============= START OF LOAD BALANCING ============== 752.009 LDB: Largest compute 2938 load 0.045334 is 14.1% of average load 0.322330 LDB: Average compute 0.011256 is 3.5% of average load 0.322330 LDB: TIME 752.013 LOAD: AVG 0.32233 MAX 0.358797 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 752.015 LOAD: AVG 0.32233 MAX 0.358797 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 752.019 LOAD: AVG 0.32233 MAX 0.339595 PROXIES: TOTAL 1082 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 752.022 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 752.025 WRITING COORDINATES TO DCD FILE equil2.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 38.6477 -145.359 -157.83 -145.359 317.987 -44.8942 -157.83 -44.8942 -383.073 GPRESSURE: 80500 118.484 -95.8945 -265.661 -37.641 231.61 103.101 -191.659 145.756 -258.835 PRESSAVG: 80500 -12.0536 -9.79991 13.5317 -9.79991 -107.974 -10.5212 13.5317 -10.5212 1.48747 GPRESSAVG: 80500 -11.6251 -11.1389 13.2194 -7.743 -107.164 -11.4842 12.7692 -10.6774 2.63664 TIMING: 80500 CPU: 753.62, 0.0094578/step Wall: 753.62, 0.0094578/step, 0.0512297 hours remaining, 3848.125000 MB of memory in use. ENERGY: 80500 1956.6834 10373.0745 6913.9957 100.2863 -81027.2861 825.2108 0.0000 0.0000 24362.2252 -36495.8102 311.4308 -60858.0354 -36345.3991 309.4398 -8.8129 30.4194 349379.0269 -39.5134 -38.7175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE equil2.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 -90.9419 -256.001 101.02 -256.001 -336.166 97.452 101.02 97.452 -999.502 GPRESSURE: 81000 -33.5069 -119.101 -33.4721 -302.134 -350.244 250.267 68.9735 242.454 -1057.12 PRESSAVG: 81000 -88.35 -26.143 -12.0082 -26.143 -61.4861 15.6246 -12.0082 15.6246 20.0949 GPRESSAVG: 81000 -88.3509 -26.1945 -12.1526 -28.5472 -59.9831 14.2496 -11.0681 16.0907 19.1319 TIMING: 81000 CPU: 758.399, 0.00955826/step Wall: 758.399, 0.00955826/step, 0.0504464 hours remaining, 3848.125000 MB of memory in use. ENERGY: 81000 1929.5116 10398.3925 6995.2543 97.8746 -80907.8607 771.6778 0.0000 0.0000 24303.7545 -36411.3954 310.6834 -60715.1499 -36255.1245 310.0652 -475.5366 -480.2918 350451.0861 -43.2471 -43.0674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE equil2.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 321.629 78.7871 -148.419 78.7871 22.2741 -423.22 -148.419 -423.22 664.446 GPRESSURE: 81500 355.355 216.363 -172.84 44.3183 52.778 -354.727 -124.73 -477.254 607.298 PRESSAVG: 81500 -69.1046 4.30281 27.2739 4.30281 -39.175 -26.6458 27.2739 -26.6458 -7.46851 GPRESSAVG: 81500 -69.352 3.29779 28.6733 4.78598 -37.5389 -28.1368 26.7281 -28.1623 -7.46176 TIMING: 81500 CPU: 763.116, 0.00943409/step Wall: 763.116, 0.00943409/step, 0.0484808 hours remaining, 3848.125000 MB of memory in use. ENERGY: 81500 1940.0116 10560.8803 6981.4120 94.1543 -80735.0980 728.0947 0.0000 0.0000 24157.1881 -36273.3571 308.8097 -60430.5452 -36200.5568 310.7287 336.1166 338.4771 349190.1518 -38.5827 -38.1176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 766.813 LDB: ============== END OF LOAD BALANCING =============== 766.814 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 766.816 LDB: ============= START OF LOAD BALANCING ============== 767.193 LDB: Largest compute 2938 load 0.045148 is 13.9% of average load 0.323799 LDB: Average compute 0.011279 is 3.5% of average load 0.323799 LDB: TIME 767.197 LOAD: AVG 0.323799 MAX 0.353969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 767.2 LOAD: AVG 0.323799 MAX 0.353969 PROXIES: TOTAL 1082 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 767.204 LOAD: AVG 0.323799 MAX 0.341317 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 767.207 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 767.21 WRITING COORDINATES TO DCD FILE equil2.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 408.474 513.739 68.7306 513.739 -270.426 372.375 68.7306 372.375 194.561 GPRESSURE: 82000 332.126 549.57 94.727 313.251 -264.865 360.43 110.973 199.868 323.256 PRESSAVG: 82000 25.794 38.6936 23.3148 38.6936 -92.5364 -6.74403 23.3148 -6.74403 -1.82919 GPRESSAVG: 82000 25.7414 39.89 24.2776 38.6827 -91.5096 -7.88062 23.5063 -6.26668 -2.69341 TIMING: 82000 CPU: 767.822, 0.0094132/step Wall: 767.822, 0.0094132/step, 0.047066 hours remaining, 3848.125000 MB of memory in use. ENERGY: 82000 1851.0414 10413.5230 6984.6041 84.0429 -80859.1088 696.7056 0.0000 0.0000 24233.4276 -36595.7641 309.7843 -60829.1917 -36460.8972 310.0035 110.8696 130.1722 349120.4976 -22.8572 -22.8206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE equil2.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 -36.7492 -132.74 -33.0288 -132.74 187.185 -98.4227 -33.0288 -98.4227 -249.366 GPRESSURE: 82500 -25.4967 -47.9919 -44.7639 -121.616 91.1445 9.23123 -71.592 -33.769 -71.411 PRESSAVG: 82500 32.5422 58.3382 -39.2139 58.3382 -67.0201 -18.8345 -39.2139 -18.8345 0.0367444 GPRESSAVG: 82500 32.3684 58.7232 -36.8443 57.3019 -65.7055 -16.227 -38.9465 -19.1426 -2.17454 TIMING: 82500 CPU: 772.481, 0.00931656/step Wall: 772.481, 0.00931656/step, 0.0452888 hours remaining, 3848.125000 MB of memory in use. ENERGY: 82500 1864.1989 10358.6644 6977.0985 90.2957 -80787.1125 539.6536 0.0000 0.0000 24178.9252 -36778.2761 309.0876 -60957.2013 -36697.5365 309.3378 -32.9769 -1.9211 348229.9849 -11.4804 -11.8372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE equil2.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 -586.994 -358.65 -201.644 -358.65 -163.362 305.754 -201.644 305.754 -380.682 GPRESSURE: 83000 -443.733 -198.498 -150.275 -274.958 -235.789 371.731 -100.873 224.143 -338.205 PRESSAVG: 83000 70.7137 102.811 -23.143 102.811 -35.8949 -9.06606 -23.143 -9.06606 -0.42883 GPRESSAVG: 83000 72.0506 102.664 -23.209 101.304 -37.2495 -9.91512 -23.8048 -7.63062 -1.77247 TIMING: 83000 CPU: 777.154, 0.00934705/step Wall: 777.154, 0.00934705/step, 0.0441388 hours remaining, 3848.125000 MB of memory in use. ENERGY: 83000 1973.1728 10406.3476 6946.0194 98.1302 -80881.0378 715.4217 0.0000 0.0000 24248.4503 -36493.4958 309.9764 -60741.9461 -36318.5371 309.3837 -377.0128 -339.2424 348775.5066 11.4633 11.0096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 781.791 LDB: ============== END OF LOAD BALANCING =============== 781.792 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 781.795 LDB: ============= START OF LOAD BALANCING ============== 782.176 LDB: Largest compute 2938 load 0.046236 is 14.3% of average load 0.322584 LDB: Average compute 0.011262 is 3.5% of average load 0.322584 LDB: TIME 782.181 LOAD: AVG 0.322584 MAX 0.367584 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 782.183 LOAD: AVG 0.322584 MAX 0.367584 PROXIES: TOTAL 1083 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 782.189 LOAD: AVG 0.322584 MAX 0.340014 PROXIES: TOTAL 1081 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 782.192 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 782.195 WRITING COORDINATES TO DCD FILE equil2.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 -293.192 276.394 0.781025 276.394 -173.229 -17.9397 0.781025 -17.9397 -208.279 GPRESSURE: 83500 -331.409 233.399 -67.1936 344.827 -153.595 114.21 -144.494 -48.2226 -132.523 PRESSAVG: 83500 -8.39725 30.3662 15.8517 30.3662 -102.104 8.45092 15.8517 8.45092 6.13051 GPRESSAVG: 83500 -7.56682 29.3159 15.7785 32.0738 -102.796 8.46064 15.5507 7.76141 7.11364 TIMING: 83500 CPU: 781.873, 0.00943834/step Wall: 781.873, 0.00943834/step, 0.043259 hours remaining, 3848.125000 MB of memory in use. ENERGY: 83500 1933.9794 10558.8838 6964.2474 104.5512 -80319.9335 406.1177 0.0000 0.0000 24167.9249 -36184.2291 308.9470 -60352.1540 -35942.3707 310.5416 -224.8999 -205.8426 349622.2906 -34.7902 -34.4164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE equil2.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 -135.548 -215.798 -360.983 -215.798 -300.985 -1.92273 -360.983 -1.92273 77.9428 GPRESSURE: 84000 -69.7043 -116.456 -413.788 -110.822 -291.935 91.3214 -380.096 -196.729 31.7677 PRESSAVG: 84000 -23.165 40.4971 16.1341 40.4971 -39.4003 -8.2907 16.1341 -8.2907 -1.30941 GPRESSAVG: 84000 -21.494 41.2455 15.3041 41.6724 -38.2815 -5.37316 14.2513 -9.05903 -1.51807 TIMING: 84000 CPU: 786.486, 0.00922483/step Wall: 786.486, 0.00922483/step, 0.0409993 hours remaining, 3848.125000 MB of memory in use. ENERGY: 84000 1902.0883 10328.7117 6845.8077 92.8751 -80663.1047 690.4746 0.0000 0.0000 24197.5932 -36605.5543 309.3263 -60803.1474 -36448.5208 310.2771 -119.5301 -109.9571 348774.5625 -21.2916 -20.4312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE equil2.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 -133.501 106.028 -690.722 106.028 85.5701 -213.517 -690.722 -213.517 384.073 GPRESSURE: 84500 -9.93173 274.5 -657.352 134.857 175.975 -203.605 -577.726 -281.913 247.559 PRESSAVG: 84500 -71.5538 -3.88102 37.8341 -3.88102 -91.0093 10.9615 37.8341 10.9615 5.28739 GPRESSAVG: 84500 -71.7971 -3.36632 37.8875 -1.7904 -94.4152 10.0255 39.5686 12.8271 6.55735 TIMING: 84500 CPU: 791.094, 0.00921733/step Wall: 791.094, 0.00921733/step, 0.0396857 hours remaining, 3848.125000 MB of memory in use. ENERGY: 84500 1874.8889 10438.8389 6914.5981 79.0795 -80800.0978 793.7738 0.0000 0.0000 24305.8736 -36393.0451 310.7104 -60698.9187 -36170.7459 309.4794 112.0473 137.8675 348739.3868 -52.4252 -53.2183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 796.589 LDB: ============== END OF LOAD BALANCING =============== 796.59 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 796.593 LDB: ============= START OF LOAD BALANCING ============== 796.963 LDB: Largest compute 1084 load 0.044441 is 13.8% of average load 0.322377 LDB: Average compute 0.011263 is 3.5% of average load 0.322377 LDB: TIME 796.968 LOAD: AVG 0.322377 MAX 0.353438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 796.97 LOAD: AVG 0.322377 MAX 0.353438 PROXIES: TOTAL 1081 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 796.975 LOAD: AVG 0.322377 MAX 0.33968 PROXIES: TOTAL 1081 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 796.978 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 796.981 WRITING COORDINATES TO DCD FILE equil2.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 257.792 13.7836 -109.352 13.7836 147.942 269.726 -109.352 269.726 252.264 GPRESSURE: 85000 280.433 78.6761 -24.5145 91.3333 165.691 395.241 -176.749 65.6863 331.823 PRESSAVG: 85000 -29.2616 42.3009 36.4929 42.3009 -41.4038 41.9441 36.4929 41.9441 2.85029 GPRESSAVG: 85000 -27.1611 40.8948 35.6878 43.1755 -41.4625 43.2207 37.5682 39.9258 3.31134 TIMING: 85000 CPU: 795.744, 0.00929939/step Wall: 795.744, 0.00929939/step, 0.0387475 hours remaining, 3848.125000 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 1869.2973 10405.1427 6910.8918 80.5955 -80922.8136 758.5699 0.0000 0.0000 24386.8572 -36511.4592 311.7457 -60898.3164 -36304.5392 309.3526 219.3326 259.3157 348791.9296 -22.6050 -21.7707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE equil2.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 -385.642 -46.3821 -252.11 -46.3821 -361.893 -161.679 -252.11 -161.679 -275.455 GPRESSURE: 85500 -293.993 -22.1477 -232.03 37.5481 -429.504 -54.269 -200.055 -61.6729 -271.856 PRESSAVG: 85500 -46.6541 43.6809 0.445302 43.6809 -24.8051 17.6439 0.445302 17.6439 6.49615 GPRESSAVG: 85500 -47.173 43.3958 0.271351 43.8694 -25.7856 19.303 2.68721 17.2235 6.20414 TIMING: 85500 CPU: 800.388, 0.00928684/step Wall: 800.388, 0.00928684/step, 0.0374053 hours remaining, 3848.125000 MB of memory in use. ENERGY: 85500 1895.1586 10429.1407 6962.1193 101.3637 -80337.2253 391.3101 0.0000 0.0000 24364.9435 -36193.1894 311.4656 -60558.1329 -36092.3969 310.8937 -340.9967 -331.7844 350549.8598 -21.6544 -22.2515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE equil2.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 -431.941 -29.4619 -471.215 -29.4619 -853.209 112.229 -471.215 112.229 -411.03 GPRESSURE: 86000 -294.825 -84.1117 -491.912 -2.63362 -847.666 289.171 -298.684 78.4256 -458.742 PRESSAVG: 86000 -35.1446 -5.25084 -2.76346 -5.25084 -77.6604 -14.0407 -2.76346 -14.0407 -2.32673 GPRESSAVG: 86000 -34.4545 -4.83495 -2.63099 -6.80014 -76.206 -14.0325 -3.64655 -13.3209 -2.92576 TIMING: 86000 CPU: 805.055, 0.0093349/step Wall: 805.055, 0.0093349/step, 0.0363024 hours remaining, 3848.125000 MB of memory in use. ENERGY: 86000 1926.0313 10426.5226 6998.9816 93.5358 -80155.5323 376.9666 0.0000 0.0000 24488.1645 -35845.3299 313.0407 -60333.4944 -35471.1069 311.1465 -565.3934 -533.7441 349447.4656 -38.3772 -37.8621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE equil2.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 230.053 -61.4077 -330.115 -61.4077 227.168 -21.8995 -330.115 -21.8995 -384.949 GPRESSURE: 86500 216.356 160.859 -276.037 -277.615 169.487 -52.408 -370.694 -93.4339 -243.564 PRESSAVG: 86500 -27.1968 33.2867 -54.0568 33.2867 -69.1565 -83.4065 -54.0568 -83.4065 4.0498 GPRESSAVG: 86500 -29.1706 35.3591 -52.2326 32.1693 -69.6027 -84.2469 -54.0765 -83.2341 4.60053 TIMING: 86500 CPU: 809.767, 0.00942486/step Wall: 809.767, 0.00942486/step, 0.0353432 hours remaining, 3848.125000 MB of memory in use. ENERGY: 86500 1888.6977 10530.7153 6901.3090 91.1202 -80700.0299 667.4866 0.0000 0.0000 24544.4160 -36076.2852 313.7598 -60620.7012 -35671.9540 311.2495 24.0907 47.4263 349745.4074 -30.7678 -31.3909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 811.59 LDB: ============== END OF LOAD BALANCING =============== 811.591 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 811.593 LDB: ============= START OF LOAD BALANCING ============== 811.962 LDB: Largest compute 1942 load 0.040369 is 12.5% of average load 0.322002 LDB: Average compute 0.011256 is 3.5% of average load 0.322002 LDB: TIME 811.966 LOAD: AVG 0.322002 MAX 0.347612 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 811.969 LOAD: AVG 0.322002 MAX 0.347612 PROXIES: TOTAL 1081 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 811.972 LOAD: AVG 0.322002 MAX 0.339218 PROXIES: TOTAL 1081 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 811.975 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 811.979 WRITING COORDINATES TO DCD FILE equil2.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 183.979 -128.556 -118.611 -128.556 -450.655 15.4933 -118.611 15.4933 402.081 GPRESSURE: 87000 190.571 -191.939 -171.186 -101.979 -263.458 34.7452 -98.8075 196.834 338.151 PRESSAVG: 87000 -20.1273 19.3056 44.7029 19.3056 -90.5076 -18.8821 44.7029 -18.8821 -9.93475 GPRESSAVG: 87000 -20.0657 19.5564 44.0801 19.0523 -90.3733 -19.7034 46.4644 -16.2937 -10.5798 TIMING: 87000 CPU: 814.447, 0.00935865/step Wall: 814.447, 0.00935866/step, 0.0337951 hours remaining, 3848.125000 MB of memory in use. ENERGY: 87000 1838.4823 10464.2028 6963.0935 84.7569 -80863.6674 750.2018 0.0000 0.0000 24256.2111 -36506.7191 310.0756 -60762.9302 -36413.6885 311.4186 45.1353 88.4212 348137.2150 -40.1899 -40.3396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE equil2.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 -276.503 117.141 198 117.141 -673.778 218.774 198 218.774 -415.466 GPRESSURE: 87500 -267.881 37.9356 208.786 67.7041 -403.178 177.259 189.741 189.702 -549.426 PRESSAVG: 87500 -77.7907 41.6391 24.5712 41.6391 -105.639 -19.3467 24.5712 -19.3467 5.79692 GPRESSAVG: 87500 -77.1589 40.5559 23.599 40.9647 -105.184 -20.5001 23.5849 -19.7488 5.03054 TIMING: 87500 CPU: 819.184, 0.00947409/step Wall: 819.184, 0.00947409/step, 0.0328962 hours remaining, 3848.125000 MB of memory in use. ENERGY: 87500 1869.5974 10396.3972 6946.6256 93.8038 -80530.6941 518.2141 0.0000 0.0000 24211.9535 -36494.1024 309.5098 -60706.0559 -36280.8089 309.0120 -455.2488 -406.8284 348560.2443 -59.2110 -59.1042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE equil2.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 -10.0098 49.1356 -383.258 49.1356 298.934 639.347 -383.258 639.347 -748.687 GPRESSURE: 88000 67.5974 137.839 -309.796 145.912 391.749 621.925 -399.319 536.713 -831.242 PRESSAVG: 88000 -46.0118 -30.1272 -7.97399 -30.1272 -70.4549 -37.2335 -7.97399 -37.2335 4.24485 GPRESSAVG: 88000 -46.4843 -28.6374 -9.68236 -27.8283 -71.3089 -38.5565 -7.68207 -35.729 4.57501 TIMING: 88000 CPU: 823.886, 0.00940435/step Wall: 823.886, 0.00940435/step, 0.0313478 hours remaining, 3848.125000 MB of memory in use. ENERGY: 88000 1924.1193 10525.6066 6990.5764 89.0586 -80965.0909 753.3218 0.0000 0.0000 24339.4788 -36342.9294 311.1400 -60682.4082 -36088.9693 309.5296 -153.2542 -123.9653 348813.1694 -37.4073 -37.7394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 826.637 LDB: ============== END OF LOAD BALANCING =============== 826.638 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 826.64 LDB: ============= START OF LOAD BALANCING ============== 827.015 LDB: Largest compute 2938 load 0.041622 is 12.8% of average load 0.324039 LDB: Average compute 0.011294 is 3.5% of average load 0.324039 LDB: TIME 827.019 LOAD: AVG 0.324039 MAX 0.354324 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 827.021 LOAD: AVG 0.324039 MAX 0.354324 PROXIES: TOTAL 1081 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 827.025 LOAD: AVG 0.324039 MAX 0.341572 PROXIES: TOTAL 1081 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 827.028 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 827.032 WRITING COORDINATES TO DCD FILE equil2.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 -578.123 -96.1496 142.202 -96.1496 -252.591 -98.6787 142.202 -98.6787 -44.3988 GPRESSURE: 88500 -552.044 -232.606 156.559 -230.543 -103.07 -29.1461 117.102 -182.371 -88.0484 PRESSAVG: 88500 -37.6536 60.1825 9.04858 60.1825 -24.3086 -24.9313 9.04858 -24.9313 10.5114 GPRESSAVG: 88500 -34.9715 57.1222 11.8538 60.2721 -25.3336 -21.908 11.1264 -25.2399 8.65331 TIMING: 88500 CPU: 828.554, 0.00933657/step Wall: 828.554, 0.00933657/step, 0.0298252 hours remaining, 3848.125000 MB of memory in use. ENERGY: 88500 1892.2102 10417.4467 6962.8460 87.8892 -80904.4638 728.3806 0.0000 0.0000 24489.5495 -36326.1414 313.0584 -60815.6910 -36117.9077 310.4830 -291.7044 -247.7207 348163.9337 -17.1503 -17.2172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE equil2.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 22.0386 144.288 7.13033 144.288 -238.7 2.71269 7.13033 2.71269 -593.75 GPRESSURE: 89000 -152.84 369.397 103.71 86.0467 -318.415 -69.5785 110.841 142.958 -363.179 PRESSAVG: 89000 7.36057 21.5892 40.4805 21.5892 -93.9316 -6.5649 40.4805 -6.5649 8.61342 GPRESSAVG: 89000 6.43901 21.6735 41.1087 21.3213 -94.1101 -7.43075 39.8647 -6.53572 9.19392 TIMING: 89000 CPU: 833.203, 0.0092972/step Wall: 833.203, 0.0092972/step, 0.0284081 hours remaining, 3848.125000 MB of memory in use. ENERGY: 89000 1955.7428 10524.9760 6975.2041 89.6163 -80734.3686 674.9410 0.0000 0.0000 24085.7654 -36428.1230 307.8967 -60513.8884 -36370.0050 311.1065 -270.1373 -278.1446 349053.8785 -25.9859 -26.1591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE equil2.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 316.57 -272.891 -141.073 -272.891 -475.453 -11.2455 -141.073 -11.2455 -855.67 GPRESSURE: 89500 359.285 -216.913 -171.073 -170.878 -561.789 11.0233 -153.149 -10.2184 -744.33 PRESSAVG: 89500 -13.3457 -36.3472 -9.12303 -36.3472 -109.333 14.2125 -9.12303 14.2125 -5.82332 GPRESSAVG: 89500 -11.8245 -35.5996 -8.08554 -36.456 -108.528 15.0092 -7.72587 15.8058 -6.12924 TIMING: 89500 CPU: 837.896, 0.0093868/step Wall: 837.896, 0.00938681/step, 0.0273782 hours remaining, 3848.125000 MB of memory in use. ENERGY: 89500 1928.9855 10427.7524 6917.7933 87.9991 -80611.7686 572.8260 0.0000 0.0000 24362.3181 -36314.0943 311.4320 -60676.4124 -36102.4161 310.3370 -338.1844 -315.6116 349022.5643 -42.8340 -42.1607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 841.594 LDB: ============== END OF LOAD BALANCING =============== 841.595 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 841.597 LDB: ============= START OF LOAD BALANCING ============== 841.971 LDB: Largest compute 2938 load 0.045110 is 14.0% of average load 0.322000 LDB: Average compute 0.011257 is 3.5% of average load 0.322000 LDB: TIME 841.975 LOAD: AVG 0.322 MAX 0.358499 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 841.978 LOAD: AVG 0.322 MAX 0.358499 PROXIES: TOTAL 1081 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 841.981 LOAD: AVG 0.322 MAX 0.339267 PROXIES: TOTAL 1079 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 841.984 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 841.988 WRITING COORDINATES TO DCD FILE equil2.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 -197.875 67.2997 -294.385 67.2997 50.9234 235.89 -294.385 235.89 -245.135 GPRESSURE: 90000 -188.087 75.5296 -272.433 27.5044 55.5498 306.054 -207.725 141.7 -170.895 PRESSAVG: 90000 -80.5352 -9.13094 -25.7845 -9.13094 -100.15 -19.3822 -25.7845 -19.3822 -1.40038 GPRESSAVG: 90000 -79.7821 -10.5798 -25.5319 -7.4985 -99.4568 -20.0029 -26.3934 -20.7013 -2.033 TIMING: 90000 CPU: 842.602, 0.00941182/step Wall: 842.602, 0.00941182/step, 0.0261439 hours remaining, 3848.125000 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 1869.4844 10393.4456 6945.9066 87.5745 -80377.7003 519.4203 0.0000 0.0000 24264.8353 -36297.0337 310.1858 -60561.8690 -36104.3478 310.2365 -130.6957 -101.1442 349757.1697 -60.6953 -60.4240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE equil2.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 -292.008 61.4097 -265.996 61.4097 -20.3826 -186.518 -265.996 -186.518 175.809 GPRESSURE: 90500 -373.567 -49.8427 -228.335 180.168 62.001 -310.153 -141.049 -97.4682 320.385 PRESSAVG: 90500 -75.5947 35.4239 -26.2204 35.4239 -169.484 -89.4577 -26.2204 -89.4577 -10.3111 GPRESSAVG: 90500 -72.5282 35.4759 -25.485 34.0786 -168.928 -88.1266 -25.8105 -87.5358 -11.5134 TIMING: 90500 CPU: 847.264, 0.00932291/step Wall: 847.264, 0.00932291/step, 0.0246021 hours remaining, 3848.125000 MB of memory in use. ENERGY: 90500 1859.5032 10509.4673 6976.5885 94.4562 -80873.4140 780.9731 0.0000 0.0000 24338.6279 -36313.7976 311.1292 -60652.4256 -36124.4554 310.0409 -45.5273 2.9399 349941.0944 -85.1300 -84.3232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE equil2.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 45.2427 -21.5343 61.6299 -21.5343 -26.2579 -318.475 61.6299 -318.475 167.95 GPRESSURE: 91000 183.45 -245.485 110.855 -1.30223 -194.314 -330.701 -77.3815 -306.813 204.03 PRESSAVG: 91000 -73.0513 6.7418 -61.0692 6.7418 -169.459 -61.4692 -61.0692 -61.4692 6.75056 GPRESSAVG: 91000 -72.5717 8.90041 -62.0987 5.4902 -172.164 -61.5522 -60.203 -59.3602 7.73022 TIMING: 91000 CPU: 851.904, 0.00928108/step Wall: 851.904, 0.00928108/step, 0.0232027 hours remaining, 3848.125000 MB of memory in use. ENERGY: 91000 1919.7156 10503.7365 6894.9860 83.3294 -80771.7545 725.6088 0.0000 0.0000 24201.5358 -36442.8423 309.3767 -60644.3781 -36305.4889 310.2278 62.3115 64.3889 349482.0966 -78.5867 -79.0019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 856.494 LDB: ============== END OF LOAD BALANCING =============== 856.495 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 856.497 LDB: ============= START OF LOAD BALANCING ============== 856.868 LDB: Largest compute 2938 load 0.045305 is 14.0% of average load 0.323268 LDB: Average compute 0.011254 is 3.5% of average load 0.323268 LDB: TIME 856.872 LOAD: AVG 0.323268 MAX 0.351938 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 856.875 LOAD: AVG 0.323268 MAX 0.351938 PROXIES: TOTAL 1079 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 856.879 LOAD: AVG 0.323268 MAX 0.340798 PROXIES: TOTAL 1079 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 856.882 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 856.886 WRITING COORDINATES TO DCD FILE equil2.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 311.318 -81.946 -95.8331 -81.946 263.143 84.6077 -95.8331 84.6077 702.223 GPRESSURE: 91500 426.844 -189.966 -123.828 -33.8208 289.168 21.957 -176.49 151.813 539.699 PRESSAVG: 91500 -90.9067 -13.2618 -46.5792 -13.2618 -199.6 -49.4389 -46.5792 -49.4389 4.81918 GPRESSAVG: 91500 -89.6235 -13.0741 -48.4235 -12.0233 -200.173 -48.6162 -47.9466 -49.533 5.42124 TIMING: 91500 CPU: 856.569, 0.0093296/step Wall: 856.569, 0.0093296/step, 0.0220282 hours remaining, 3848.125000 MB of memory in use. ENERGY: 91500 1842.1620 10393.5397 6955.0690 94.5968 -80679.1146 600.0103 0.0000 0.0000 24290.5855 -36503.1513 310.5150 -60793.7368 -36300.3424 309.7866 425.5613 418.5706 349359.2993 -95.2293 -94.7918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE equil2.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 -198.321 415.111 13.531 415.111 -250.264 -54.3622 13.531 -54.3622 -183.963 GPRESSURE: 92000 -103.4 331.011 5.65823 289.589 -247.117 -5.15997 -151.331 25.8 -188.746 PRESSAVG: 92000 -59.0308 25.6657 -22.6674 25.6657 -91.6942 10.6587 -22.6674 10.6587 4.93726 GPRESSAVG: 92000 -60.3348 26.1673 -21.2555 26.3948 -90.7852 10.9994 -20.8049 8.29522 5.20019 TIMING: 92000 CPU: 861.198, 0.00925877/step Wall: 861.198, 0.00925877/step, 0.020575 hours remaining, 3848.125000 MB of memory in use. ENERGY: 92000 1861.0188 10529.0798 6907.0604 86.3979 -80575.4686 567.6814 0.0000 0.0000 24453.8543 -36170.3761 312.6021 -60624.2304 -35884.2518 309.7258 -210.8490 -179.7542 351010.4134 -48.5959 -48.6399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE equil2.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 -321.816 -127.247 -99.3795 -127.247 -552.103 -36.0384 -99.3795 -36.0384 194.026 GPRESSURE: 92500 -221.301 -160.96 25.7326 -135.115 -531.756 -79.1953 -185.342 -132.746 110.261 PRESSAVG: 92500 53.4092 31.4965 3.03795 31.4965 -160.677 13.397 3.03795 13.3971 -6.36824 GPRESSAVG: 92500 53.6843 31.6624 3.83467 29.2447 -161.882 14.0971 3.19541 13.9827 -6.34995 TIMING: 92500 CPU: 865.845, 0.00929364/step Wall: 865.845, 0.00929364/step, 0.0193617 hours remaining, 3848.125000 MB of memory in use. ENERGY: 92500 1953.6536 10460.5184 6927.0505 83.9845 -80747.3811 780.9196 0.0000 0.0000 24040.7311 -36500.5233 307.3210 -60541.2544 -36425.3709 311.0872 -226.6311 -214.2651 351388.4099 -37.8787 -38.1827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 871.366 LDB: ============== END OF LOAD BALANCING =============== 871.367 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 871.37 LDB: ============= START OF LOAD BALANCING ============== 871.751 LDB: Largest compute 2938 load 0.044741 is 13.8% of average load 0.324309 LDB: Average compute 0.011249 is 3.5% of average load 0.324309 LDB: TIME 871.755 LOAD: AVG 0.324309 MAX 0.362436 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 871.758 LOAD: AVG 0.324309 MAX 0.362436 PROXIES: TOTAL 1079 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 871.762 LOAD: AVG 0.324309 MAX 0.341809 PROXIES: TOTAL 1078 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 871.765 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 871.768 WRITING COORDINATES TO DCD FILE equil2.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 -126.959 -39.8857 165.483 -39.8857 -93.4092 165.454 165.483 165.454 292.382 GPRESSURE: 93000 16.7248 -73.6187 60.8293 -24.6939 -60.0449 51.1971 141.545 105.121 84.699 PRESSAVG: 93000 -44.8289 17.0047 11.8743 17.0047 -160.054 41.5911 11.8743 41.5911 -0.517004 GPRESSAVG: 93000 -43.0314 16.0518 11.4877 15.7092 -158.587 41.3391 13.1025 40.5286 -1.27155 TIMING: 93000 CPU: 870.52, 0.00934889/step Wall: 870.52, 0.00934889/step, 0.0181784 hours remaining, 3848.125000 MB of memory in use. ENERGY: 93000 1886.4855 10364.0745 6926.7911 92.1915 -80603.3533 727.5098 0.0000 0.0000 24318.6284 -36287.6726 310.8735 -60606.3010 -36100.3149 310.2251 24.0046 13.7929 349476.1432 -68.4667 -67.6299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE equil2.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 624.231 -45.7182 -411.761 -45.7182 266.923 107.982 -411.761 107.982 614.875 GPRESSURE: 93500 769.928 -215.145 -384.322 81.3768 291.404 -65.4898 -327.877 -66.4512 513.56 PRESSAVG: 93500 31.0797 -9.4993 9.02019 -9.4993 -112.226 16.5893 9.02019 16.5893 10.0447 GPRESSAVG: 93500 31.1352 -10.5198 9.28251 -10.5775 -111.078 17.2544 10.2448 15.141 10.7716 TIMING: 93500 CPU: 875.135, 0.00923126/step Wall: 875.135, 0.00923126/step, 0.0166676 hours remaining, 3848.125000 MB of memory in use. ENERGY: 93500 1866.5007 10477.1227 6905.1067 94.8178 -80805.8760 789.4000 0.0000 0.0000 24313.4350 -36359.4930 310.8071 -60672.9280 -36208.8173 310.5384 502.0100 524.9640 349229.6987 -23.7005 -23.0571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE equil2.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 26.38 44.2979 -428.764 44.2979 -66.2943 166.185 -428.764 166.185 -141.827 GPRESSURE: 94000 39.1028 34.3234 -473.999 68.3128 -82.1437 76.7226 -289.245 230.549 -114.205 PRESSAVG: 94000 -31.1344 4.4439 12.7954 4.4439 -223.066 8.50177 12.7954 8.50177 9.74921 GPRESSAVG: 94000 -30.41 3.69659 13.3541 3.48022 -220.413 8.37261 11.6156 7.16744 11.2611 TIMING: 94000 CPU: 879.747, 0.00922375/step Wall: 879.747, 0.00922375/step, 0.0153729 hours remaining, 3848.125000 MB of memory in use. ENERGY: 94000 1947.2328 10459.0583 6920.3540 78.3746 -80743.3366 744.9434 0.0000 0.0000 24173.2706 -36420.1030 309.0153 -60593.3736 -36288.5297 310.0581 -60.5804 -52.4154 348679.6298 -81.4838 -79.8541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE equil2.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 -402.338 102.605 76.1976 102.605 -223.705 -163.055 76.1976 -163.055 -60.3449 GPRESSURE: 94500 -466.98 150.043 129.278 16.769 -119.644 -153.182 -133.976 -202.433 -61.0078 PRESSAVG: 94500 -77.5157 23.6379 -48.6403 23.6379 -118.994 -23.6834 -48.6403 -23.6834 -13.0645 GPRESSAVG: 94500 -77.8118 23.8704 -50.246 21.3748 -119.616 -23.2704 -50.09 -26.3434 -11.9889 TIMING: 94500 CPU: 884.351, 0.00920733/step Wall: 884.351, 0.00920733/step, 0.0140668 hours remaining, 3848.125000 MB of memory in use. ENERGY: 94500 1912.3499 10380.5343 6941.5845 80.9415 -80574.0371 501.9415 0.0000 0.0000 24118.2799 -36638.4055 308.3124 -60756.6854 -36475.2015 308.9541 -228.7961 -215.8775 349818.2631 -69.8582 -69.8054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 886.168 LDB: ============== END OF LOAD BALANCING =============== 886.169 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 886.172 LDB: ============= START OF LOAD BALANCING ============== 886.537 LDB: Largest compute 2938 load 0.045486 is 14.1% of average load 0.323467 LDB: Average compute 0.011239 is 3.5% of average load 0.323467 LDB: TIME 886.541 LOAD: AVG 0.323467 MAX 0.348657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 886.544 LOAD: AVG 0.323467 MAX 0.348657 PROXIES: TOTAL 1078 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 886.548 LOAD: AVG 0.323467 MAX 0.340839 PROXIES: TOTAL 1078 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 886.551 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 886.554 WRITING COORDINATES TO DCD FILE equil2.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 104.157 -91.2635 -45.0564 -91.2635 297.723 174.18 -45.0564 174.18 193.272 GPRESSURE: 95000 -7.6595 -28.8 -137.788 -212.05 385.263 23.1553 93.6075 288.088 262.66 PRESSAVG: 95000 -86.0056 3.78616 11.6517 3.78616 -177.505 -22.7385 11.6517 -22.7385 0.25022 GPRESSAVG: 95000 -85.9367 5.47776 11.1759 4.22549 -178.307 -21.8419 12.0474 -21.0041 2.21974 TIMING: 95000 CPU: 889.046, 0.00939094/step Wall: 889.046, 0.00939094/step, 0.013043 hours remaining, 3848.125000 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 1874.3875 10270.6717 6902.0121 93.5013 -80653.1412 725.6143 0.0000 0.0000 24420.8385 -36366.1158 312.1801 -60786.9543 -36152.6325 309.7730 198.3839 213.4212 349920.0430 -87.7534 -87.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE equil2.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 7.5579 8.62574 -93.4146 8.62574 261.887 -255.531 -93.4146 -255.531 -604.909 GPRESSURE: 95500 75.7274 -39.9433 -85.4267 14.3122 210.552 -165.743 -146.319 -197.392 -555.401 PRESSAVG: 95500 -34.2743 25.0189 14.6642 25.0189 -69.6628 20.5053 14.6642 20.5053 7.78263 GPRESSAVG: 95500 -35.6112 24.4687 14.7622 27.7489 -69.5766 18.7553 13.1911 19.7211 6.98591 TIMING: 95500 CPU: 893.704, 0.00931593/step Wall: 893.704, 0.00931593/step, 0.0116449 hours remaining, 3848.125000 MB of memory in use. ENERGY: 95500 1856.1938 10570.6487 6959.4406 104.3883 -80988.1256 824.5584 0.0000 0.0000 24408.1776 -36264.7182 312.0182 -60672.8958 -36010.0932 310.7745 -111.8213 -89.7071 349517.9109 -32.0515 -32.7340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE equil2.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 66.7496 -77.1067 53.8804 -77.1067 272.876 -242.316 53.8804 -242.316 637.729 GPRESSURE: 96000 78.2058 93.1394 20.9592 65.4552 311.845 -250.686 -83.9706 -157.73 602.196 PRESSAVG: 96000 -33.0677 -41.6065 -17.8267 -41.6065 -52.6816 -50.6358 -17.8267 -50.6358 5.2365 GPRESSAVG: 96000 -33.2935 -42.2364 -19.4875 -40.9317 -52.5995 -50.9384 -19.4291 -49.6692 5.17549 TIMING: 96000 CPU: 898.401, 0.0093926/step Wall: 898.401, 0.0093926/step, 0.0104362 hours remaining, 3848.125000 MB of memory in use. ENERGY: 96000 1863.2414 10572.9475 6906.0544 91.6241 -80823.9643 709.4606 0.0000 0.0000 24369.7565 -36310.8798 311.5271 -60680.6364 -36125.9451 311.5784 325.7851 330.7489 351166.3069 -26.8376 -26.9058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 901.142 LDB: ============== END OF LOAD BALANCING =============== 901.143 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 901.146 LDB: ============= START OF LOAD BALANCING ============== 901.516 LDB: Largest compute 2938 load 0.044251 is 13.7% of average load 0.322344 LDB: Average compute 0.011214 is 3.5% of average load 0.322344 LDB: TIME 901.521 LOAD: AVG 0.322344 MAX 0.350883 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 901.523 LOAD: AVG 0.322344 MAX 0.350883 PROXIES: TOTAL 1078 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 901.527 LOAD: AVG 0.322344 MAX 0.339647 PROXIES: TOTAL 1078 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 901.53 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 901.534 WRITING COORDINATES TO DCD FILE equil2.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 -81.5288 -382.867 58.086 -382.867 308.745 -229.231 58.086 -229.231 -278.969 GPRESSURE: 96500 -68.8737 -338.967 138.367 -329.19 306.001 -145.147 -68.8772 -34.6809 -276.365 PRESSAVG: 96500 -23.194 -31.0711 16.4637 -31.0711 -47.1666 30.6985 16.4637 30.6985 -3.32294 GPRESSAVG: 96500 -23.3661 -30.5419 18.3442 -31.7133 -46.739 31.7572 15.4623 29.6398 -3.70283 TIMING: 96500 CPU: 903.079, 0.00935743/step Wall: 903.079, 0.00935743/step, 0.0090975 hours remaining, 3848.125000 MB of memory in use. ENERGY: 96500 1880.4328 10522.9251 6999.3532 107.4050 -80787.6384 637.1594 0.0000 0.0000 24306.0277 -36334.3351 310.7124 -60640.3628 -36230.5855 310.3251 -17.2510 -13.0795 348484.0073 -24.5612 -24.6026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE equil2.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 -201.943 126.437 89.0982 126.437 371.685 133.54 89.0982 133.54 -241.728 GPRESSURE: 97000 -94.3209 113.825 167.374 135.419 370.482 222.304 -56.1638 175.978 -247.888 PRESSAVG: 97000 98.2901 -4.61415 57.8741 -4.61415 -38.4113 50.0981 57.8741 50.0981 -2.55819 GPRESSAVG: 97000 99.9104 -3.82404 59.4834 -5.90787 -39.6401 51.5592 56.172 50.6951 -3.80384 TIMING: 97000 CPU: 907.791, 0.00942364/step Wall: 907.791, 0.00942364/step, 0.00785303 hours remaining, 3848.125000 MB of memory in use. ENERGY: 97000 1869.3247 10374.6846 6982.5773 90.2263 -80917.8965 679.3426 0.0000 0.0000 24475.7249 -36446.0162 312.8817 -60921.7411 -36179.1270 310.6054 -23.9955 9.4243 348449.5533 19.1069 18.8222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE equil2.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 -497.655 44.6764 12.0507 44.6764 -336.101 -313.885 12.0507 -313.885 -206.394 GPRESSURE: 97500 -391.136 45.2442 -92.4455 29.5501 -288.289 -328.118 149.027 -198.881 -327.196 PRESSAVG: 97500 36.7891 11.1395 -2.77156 11.1395 -51.8759 23.4755 -2.77156 23.4755 11.3323 GPRESSAVG: 97500 38.1465 12.1724 -2.5276 12.1295 -52.0985 24.5555 -3.86359 24.6628 10.1169 TIMING: 97500 CPU: 912.531, 0.00947928/step Wall: 912.531, 0.00947928/step, 0.00658283 hours remaining, 3848.125000 MB of memory in use. ENERGY: 97500 1901.5316 10343.3859 7011.2635 80.4902 -80765.2331 736.2731 0.0000 0.0000 24265.9867 -36426.3019 310.2006 -60692.2887 -36184.6621 309.7471 -346.7165 -335.5405 349105.4283 -1.2515 -1.2784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 916.28 LDB: ============== END OF LOAD BALANCING =============== 916.281 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 916.283 LDB: ============= START OF LOAD BALANCING ============== 916.666 LDB: Largest compute 2938 load 0.045578 is 14.1% of average load 0.323598 LDB: Average compute 0.011265 is 3.5% of average load 0.323598 LDB: TIME 916.671 LOAD: AVG 0.323598 MAX 0.353897 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 916.673 LOAD: AVG 0.323598 MAX 0.353897 PROXIES: TOTAL 1078 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3848.12 MB LDB: TIME 916.678 LOAD: AVG 0.323598 MAX 0.340933 PROXIES: TOTAL 1077 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 916.68 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 916.684 WRITING COORDINATES TO DCD FILE equil2.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 -114.268 179.441 -259.246 179.441 -8.05074 -229.744 -259.246 -229.744 215.728 GPRESSURE: 98000 54.2566 202.464 -236.384 187.651 12.9035 -307.65 -277.1 -45.8531 115.921 PRESSAVG: 98000 103.501 -4.65502 -35.7425 -4.65502 11.754 -25.5913 -35.7425 -25.5913 8.16812 GPRESSAVG: 98000 103.803 -3.72069 -36.0414 -5.47294 13.8812 -25.3575 -36.6962 -26.0746 6.30069 TIMING: 98000 CPU: 917.291, 0.0095215/step Wall: 917.291, 0.0095215/step, 0.00528972 hours remaining, 3848.125000 MB of memory in use. ENERGY: 98000 1898.0539 10446.8237 6969.6674 92.4866 -80939.0387 755.7675 0.0000 0.0000 24245.7580 -36530.4815 309.9420 -60776.2395 -36383.6474 309.7310 31.1366 61.0271 349405.9524 41.1411 41.3282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE equil2.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 -757.187 -184.105 -137.509 -184.105 18.6914 55.545 -137.509 55.545 783.862 GPRESSURE: 98500 -557.125 -249.637 -231.1 -118.419 -79.9158 34.3039 -110.119 62.2783 801.714 PRESSAVG: 98500 -15.4845 14.7622 12.2442 14.7622 10.4973 46.2646 12.2442 46.2646 9.91166 GPRESSAVG: 98500 -14.7348 14.5654 11.7987 14.6282 8.96742 44.7253 11.7479 45.0606 10.6092 TIMING: 98500 CPU: 921.983, 0.00938241/step Wall: 921.983, 0.00938241/step, 0.00390934 hours remaining, 3848.125000 MB of memory in use. ENERGY: 98500 1872.5059 10288.1725 6921.1066 89.7553 -80739.5183 832.2358 0.0000 0.0000 24447.8002 -36287.9421 312.5247 -60735.7422 -36094.0628 310.2809 15.1223 54.8912 349555.9388 1.6415 1.6140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE equil2.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 666.618 -318.864 -1.48212 -318.864 497.451 167.421 -1.48212 167.421 625.26 GPRESSURE: 99000 699.743 -119.63 19.3921 -361.346 472.047 262.758 -31.544 131.59 679.528 PRESSAVG: 99000 67.5459 -72.5744 59.2375 -72.5744 -45.3726 -17.2389 59.2375 -17.2389 12.0825 GPRESSAVG: 99000 67.802 -72.7273 60.2163 -73.0458 -46.6032 -17.844 57.4968 -17.6518 12.5656 TIMING: 99000 CPU: 926.664, 0.00936288/step Wall: 926.664, 0.00936288/step, 0.0026008 hours remaining, 3848.125000 MB of memory in use. ENERGY: 99000 1838.5327 10397.6976 6955.3963 88.9168 -80972.3059 957.4761 0.0000 0.0000 24057.9540 -36676.3322 307.5412 -60734.2862 -36533.3712 309.8548 596.4431 617.1061 348577.8997 11.4186 11.2548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 931.268 LDB: ============== END OF LOAD BALANCING =============== 931.269 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 931.272 LDB: ============= START OF LOAD BALANCING ============== 931.642 LDB: Largest compute 2938 load 0.045555 is 14.1% of average load 0.324010 LDB: Average compute 0.011258 is 3.5% of average load 0.324010 LDB: TIME 931.646 LOAD: AVG 0.32401 MAX 0.350004 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3848.12 MB LDB: TIME 931.649 LOAD: AVG 0.32401 MAX 0.350004 PROXIES: TOTAL 1077 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3848.12 MB LDB: TIME 931.652 LOAD: AVG 0.32401 MAX 0.341432 PROXIES: TOTAL 1077 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3848.12 MB LDB: ============== END OF LOAD BALANCING =============== 931.655 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 931.658 WRITING COORDINATES TO DCD FILE equil2.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 454.203 -22.1474 -64.6573 -22.1474 188.034 -31.1713 -64.6573 -31.1713 -129.823 GPRESSURE: 99500 557.124 -93.4615 -116.966 -179.788 110.222 -8.51222 -218.559 220.576 -61.1745 PRESSAVG: 99500 88.4555 -70.8732 2.33343 -70.8732 43.2563 20.8485 2.33343 20.8485 12.9942 GPRESSAVG: 99500 89.0433 -69.3534 3.3574 -70.0247 43.7265 20.703 3.03069 20.4525 11.4034 TIMING: 99500 CPU: 931.336, 0.00934387/step Wall: 931.336, 0.00934387/step, 0.00129776 hours remaining, 3848.125000 MB of memory in use. ENERGY: 99500 1887.6364 10290.1221 6956.7931 84.7671 -80486.5906 679.1386 0.0000 0.0000 24277.2514 -36310.8819 310.3446 -60588.1333 -36125.4685 309.8681 170.8048 202.0571 349951.7442 48.2353 48.0577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 118.314 -347.46 -48.6929 -347.46 567.1 -132.783 -48.6929 -132.783 -11.8258 GPRESSURE: 100000 67.0276 -476.311 -154.711 -362.705 443.574 -112.392 10.3995 -42.3647 139.181 PRESSAVG: 100000 -71.1305 -1.97258 -6.58086 -1.97258 -122.492 18.5994 -6.58086 18.5994 3.17465 GPRESSAVG: 100000 -70.6734 -1.71467 -10.1044 -2.90852 -122.084 15.7383 -7.31522 17.8828 2.04463 TIMING: 100000 CPU: 935.969, 0.00926628/step Wall: 935.969, 0.00926628/step, 0 hours remaining, 3848.125000 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 1904.2962 10521.4259 6976.1138 94.2192 -80770.5058 853.2862 0.0000 0.0000 24141.7515 -36279.4131 308.6124 -60421.1646 -36205.3340 309.9675 224.5294 216.5944 351185.0932 -63.4827 -63.5711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE equil2.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 equil2.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 100000 ==================================================== WallClock: 937.915649 CPUTime: 937.915649 Memory: 3848.125000 MB [Partition 0][Node 0] End of program Application 5294489 resources: utime ~119055s, stime ~1247s, Rss ~51188, inblocks ~135424, outblocks ~1065409