TACC: Starting up job 6245831 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 4.358 seconds. Charmrun> scalable start enabled. Charmrun> IBVERBS version of charmrun Converse/Charm++ Commit ID: v6.7.0-0-g46f867c-namd-charm-6.7.0-build-2015-Dec-21-45876 Warning> Randomization of stack pointer is turned on in kernel, thread migration may not work! Run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it, or try run with '+isomalloc_sync'. Charm++> scheduler running in netpoll mode. CharmLB> Load balancer assumes all CPUs are same. Charm++> cpu affinity enabled. Charm++> cpuaffinity PE-core map : 1-14 Charm++> set comm 0 on node 0 to core #0 Charm++> Running on 8 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.013 seconds. Info: Built with CUDA version 6050 Pe 16 physical rank 2 will use CUDA device of pe 14 Pe 27 physical rank 13 will use CUDA device of pe 14 Pe 17 physical rank 3 will use CUDA device of pe 14 Pe 21 physical rank 7 will use CUDA device of pe 14 Pe 18 physical rank 4 will use CUDA device of pe 14 Pe 20 physical rank 6 will use CUDA device of pe 14 Pe 19 physical rank 5 will use CUDA device of pe 14 Pe 22 physical rank 8 will use CUDA device of pe 14 Pe 24 physical rank 10 will use CUDA device of pe 14 Pe 26 physical rank 12 will use CUDA device of pe 14 Pe 23 physical rank 9 will use CUDA device of pe 14 Pe 25 physical rank 11 will use CUDA device of pe 14 Pe 15 physical rank 1 will use CUDA device of pe 14 Pe 14 physical rank 0 binding to CUDA device 0 on c442-501.stampede.tacc.utexas.edu: 'Tesla K20m' Mem: 4799MB Rev: 3.5 Pe 4 physical rank 4 will use CUDA device of pe 8 Pe 6 physical rank 6 will use CUDA device of pe 8 Pe 11 physical rank 11 will use CUDA device of pe 8 Pe 5 physical rank 5 will use CUDA device of pe 8 Pe 12 physical rank 12 will use CUDA device of pe 8 Pe 2 physical rank 2 will use CUDA device of pe 8 Pe 10 physical rank 10 will use CUDA device of pe 8 Pe 7 physical rank 7 will use CUDA device of pe 8 Pe 0 physical rank 0 will use CUDA device of pe 8 Pe 3 physical rank 3 will use CUDA device of pe 8 Pe 13 physical rank 13 will use CUDA device of pe 8 Pe 1 physical rank 1 will use CUDA device of pe 8 Pe 9 physical rank 9 will use CUDA device of pe 8 Pe 8 physical rank 8 binding to CUDA device 0 on c442-404.stampede.tacc.utexas.edu: 'Tesla K20m' Mem: 4799MB Rev: 3.5 Info: NAMD 2.11 for Linux-x86_64-ibverbs-smp-Stampede-CUDA-memopt Warning: Warning: *** EXPERIMENTAL MEMORY OPTIMIZED VERSION *** Warning: 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 60700 for net-linux-x86_64-ibverbs-smp-iccstatic Info: Built Mon Dec 21 10:39:37 CST 2015 by tg455591 on login4.stampede.tacc.utexas.edu Info: 1 NAMD 2.11 Linux-x86_64-ibverbs-smp-Stampede-CUDA-memopt 112 c442-404.stampede.tacc.utexas.edu tg455591 Info: Running on 112 processors, 8 nodes, 8 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.68815 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 142.875 MB of memory in use based on /proc/self/stat Info: Configuration file is /work/00288/tg455591/stmv/stmv2fs.namd Info: Changed directory to /work/00288/tg455591/stmv TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 1200 Info: STEPS PER CYCLE 24 Info: PERIODIC CELL BASIS 1 216.832 0 0 Info: PERIODIC CELL BASIS 2 0 216.832 0 Info: PERIODIC CELL BASIS 3 0 0 216.832 Info: PERIODIC CELL CENTER 0 0 0 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4800 steps Info: FIRST LDB TIMESTEP 120 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 298 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: NO DCD TRAJECTORY OUTPUT Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME /scratch/00288/tg455591/stmv-output Info: BINARY OUTPUT FILES WILL BE USED Info: NO RESTART FILE Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 4 Info: PAIRLISTS ENABLED Info: MARGIN 0.48 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.48 Info: ENERGY OUTPUT STEPS 120 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 120 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 298 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 100 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 298 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 216 216 216 Info: PME MAXIMUM GRID SPACING 1.5 Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 3 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1450771493 Info: USE HYDROGEN BONDS? NO Info: STRUCTURE FILE stmv.psf.inter Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_prot_na.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES stmv.coor Info: SUMMARY OF PARAMETERS: Info: 250 BONDS Info: 622 ANGLES Info: 1049 DIHEDRAL Info: 73 IMPROPER Info: 0 CROSSTERM Info: 130 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.00810599 Info: Info: Entering startup at 1.78653 s, 157.453 MB of memory in use Info: Startup phase 0 took 0.00233698 s, 157.469 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00940299 s, 157.844 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: 0.000324844 AT 11.9556 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 4.59334e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 7.4108e-17 AT 11.9974 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 1.53481e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.96691e-18 AT 11.9974 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Running with 2 input processors. Info: Running with 1 output processors (1 of them will output simultaneously). Info: INPUT PROC LOCATIONS: 28 84 Info: OUTPUT PROC LOCATIONS: 56 Info: Updated CUDA LJ table with 130 x 130 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.241284 s, 235.867 MB of memory in use Info: Startup phase 3 took 0.139664 s, 235.871 MB of memory in use Info: PATCH GRID IS 13 (PERIODIC) BY 13 (PERIODIC) BY 13 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: LOADED 1810196 TOTAL EXCLUSIONS Info: REMOVING COM VELOCITY -0.000195403 -0.00458117 0.00326815 Info: Startup phase 4 took 0.0377371 s, 349.234 MB of memory in use Info: **************************** Info: STRUCTURE SUMMARY: Info: 1066628 ATOMS Info: 769956 BONDS Info: 605872 ANGLES Info: 450875 DIHEDRALS Info: 24578 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 977416 RIGID BONDS Info: 2222468 DEGREES OF FREEDOM Info: 389067 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 389067 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 6.69877e+06 amu Info: TOTAL CHARGE = 0.000168104 e Info: MASS DENSITY = 1.09115 g/cm^3 Info: ATOM DENSITY = 0.104627 atoms/A^3 Info: ***************************** Info: LARGEST PATCH (1044) HAS 541 ATOMS Info: Startup phase 5 took 0.054163 s, 349.246 MB of memory in use Info: TORUS A SIZE 112 USING 0 14 28 42 56 70 84 98 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 99 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.014106 s, 358.41 MB of memory in use Info: PME using 108 and 108 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 1 2 3 4 5 6 7 8 9 10 ... Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 7 8 9 10 ... Info: PME USING 8 GRID NODES AND 8 TRANS NODES Info: Startup phase 7 took 0.147698 s, 393.129 MB of memory in use Info: Startup phase 8 took 0.004704 s, 393.184 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.017035 s, 393.438 MB of memory in use Info: CREATING 46915 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 333 unique exclusion lists needing 1076 bytes Pe 14 hosts 0 local and 28 remote patches for pe 14 Pe 19 hosts 0 local and 37 remote patches for pe 14 Pe 23 hosts 0 local and 31 remote patches for pe 14 Pe 20 hosts 0 local and 24 remote patches for pe 14 Pe 17 hosts 0 local and 24 remote patches for pe 14 Pe 22 hosts 0 local and 24 remote patches for pe 14 Pe 26 hosts 0 local and 43 remote patches for pe 14 Pe 15 hosts 0 local and 39 remote patches for pe 14 Pe 18 hosts 0 local and 23 remote patches for pe 14 Pe 27 hosts 0 local and 49 remote patches for pe 14 Pe 25 hosts 0 local and 29 remote patches for pe 14 Pe 16 hosts 0 local and 26 remote patches for pe 14 Pe 21 hosts 0 local and 25 remote patches for pe 14 Pe 24 hosts 0 local and 27 remote patches for pe 14 Pe 8 hosts 0 local and 24 remote patches for pe 8 Pe 5 hosts 0 local and 30 remote patches for pe 8 Pe 6 hosts 0 local and 29 remote patches for pe 8 Pe 3 hosts 0 local and 30 remote patches for pe 8 Pe 1 hosts 0 local and 25 remote patches for pe 8 Pe 4 hosts 0 local and 24 remote patches for pe 8 Pe 2 hosts 0 local and 42 remote patches for pe 8 Pe 12 hosts 0 local and 42 remote patches for pe 8 Pe 9 hosts 0 local and 25 remote patches for pe 8 Pe 10 hosts 0 local and 37 remote patches for pe 8 Pe 7 hosts 0 local and 26 remote patches for pe 8 Pe 11 hosts 0 local and 24 remote patches for pe 8 Pe 13 hosts 0 local and 49 remote patches for pe 8 Info: Startup phase 10 took 0.03406 s, 413.297 MB of memory in use Info: Building spanning tree ... send: 1 recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 Info: Startup phase 11 took 0.0047071 s, 413.445 MB of memory in use Info: Startup phase 12 took 0.000213861 s, 413.453 MB of memory in use Info: Finished startup at 2.49364 s, 413.539 MB of memory in use Pe 14 has 0 local and 429 remote patches and 0 local and 3878 remote computes. Pe 8 has 0 local and 407 remote patches and 0 local and 3612 remote computes. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 37737.0490 105740.7918 81950.2970 4986.4950 -4134759.2802 375590.1066 0.0000 0.0000 657571.3848 -2871183.1559 297.7815 -3528754.5407 -2868625.0112 297.7815 2250.2605 2338.0520 10194598.5131 2250.2605 2338.0520 LDB: ============= START OF LOAD BALANCING ============== 3.62751 LDB: ============== END OF LOAD BALANCING =============== 3.63878 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.6406 LDB: ============= START OF LOAD BALANCING ============== 7.03217 LDB: Largest compute 42086 load 0.023441 is 1.4% of average load 1.625316 LDB: Average compute 0.002266 is 0.1% of average load 1.625316 LDB: Partitioning computes with target load 0.162532 LDB: Increased migratable compute count from 13182 to 13182 LDB: Largest unpartitionable compute is 0.023441 LDB: ============== END OF LOAD BALANCING =============== 7.05428 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7.10389 Info: Initial time: 112 CPUs 0.0361839 s/step 0.209398 days/ns 739.637 MB memory TIMING: 120 CPU: 3.74343, 0.0294789/step Wall: 4.73132, 0.0368944/step, 0.0110683 hours remaining, 739.636719 MB of memory in use. ENERGY: 120 39281.5123 106824.1002 81797.4627 5063.8426 -4027051.5544 294585.4462 0.0000 0.0000 641643.1524 -2857856.0381 290.5684 -3499499.1904 -2855347.9393 289.7151 -107.5689 -30.3365 10353133.5751 -4.4900 -3.6248 LDB: ============= START OF LOAD BALANCING ============== 7.96983 LDB: ============== END OF LOAD BALANCING =============== 7.97026 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7.97186 LDB: ============= START OF LOAD BALANCING ============== 11.3258 LDB: Largest compute 41464 load 0.023241 is 1.4% of average load 1.623074 LDB: Average compute 0.002268 is 0.1% of average load 1.623074 LDB: TIME 11.3409 LOAD: AVG 1.62307 MAX 2.1406 PROXIES: TOTAL 4715 MAXPE 50 MAXPATCH 8 None MEM: 766.559 MB LDB: TIME 11.3478 LOAD: AVG 1.62307 MAX 1.8798 PROXIES: TOTAL 4715 MAXPE 50 MAXPATCH 8 TorusLB MEM: 766.57 MB LDB: ============== END OF LOAD BALANCING =============== 11.3815 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11.429 Info: Initial time: 112 CPUs 0.0350951 s/step 0.203096 days/ns 785.066 MB memory TIMING: 240 CPU: 7.11792, 0.0281207/step Wall: 9.04838, 0.0359755/step, 0.00959346 hours remaining, 785.066406 MB of memory in use. ENERGY: 240 39136.2833 107259.9693 81861.7521 5112.7903 -4014983.6824 291509.4017 0.0000 0.0000 644225.6060 -2845877.8797 291.7379 -3490103.4857 -2843386.7857 291.2120 -80.4180 -3.9281 10348649.5859 3.5699 3.6808 LDB: ============= START OF LOAD BALANCING ============== 15.6902 LDB: Largest compute 41464 load 0.029321 is 1.4% of average load 2.027618 LDB: Average compute 0.002854 is 0.1% of average load 2.027618 LDB: TIME 15.7049 LOAD: AVG 2.02762 MAX 2.35041 PROXIES: TOTAL 4715 MAXPE 50 MAXPATCH 8 None MEM: 802.508 MB LDB: TIME 15.7066 LOAD: AVG 2.02762 MAX 2.35041 PROXIES: TOTAL 4715 MAXPE 50 MAXPATCH 8 RefineTorusLB MEM: 802.508 MB LDB: TIME 15.7277 LOAD: AVG 2.02762 MAX 2.09555 PROXIES: TOTAL 5062 MAXPE 87 MAXPATCH 8 RefineTorusLB MEM: 802.508 MB LDB: ============== END OF LOAD BALANCING =============== 15.7404 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.7887 Info: Initial time: 112 CPUs 0.0355056 s/step 0.205472 days/ns 813.043 MB memory TIMING: 360 CPU: 10.4964, 0.028154/step Wall: 13.4078, 0.0363288/step, 0.00847672 hours remaining, 813.042969 MB of memory in use. ENERGY: 360 38891.1348 106851.4284 82024.8360 5021.4829 -4006039.8556 288330.7367 0.0000 0.0000 646740.0387 -2838180.1980 292.8766 -3484920.2367 -2835643.9987 292.4450 -85.9233 -10.0629 10344287.7464 0.5355 0.5865 LDB: ============= START OF LOAD BALANCING ============== 20.0187 LDB: Largest compute 41386 load 0.029580 is 1.4% of average load 2.043810 LDB: Average compute 0.002860 is 0.1% of average load 2.043810 LDB: TIME 20.0338 LOAD: AVG 2.04381 MAX 2.43744 PROXIES: TOTAL 4715 MAXPE 50 MAXPATCH 8 None MEM: 863.324 MB LDB: TIME 20.0356 LOAD: AVG 2.04381 MAX 2.43744 PROXIES: TOTAL 5062 MAXPE 87 MAXPATCH 8 RefineTorusLB MEM: 863.324 MB LDB: TIME 20.0651 LOAD: AVG 2.04381 MAX 2.0891 PROXIES: TOTAL 5137 MAXPE 74 MAXPATCH 8 RefineTorusLB MEM: 863.324 MB LDB: ============== END OF LOAD BALANCING =============== 20.0731 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20.1219 Info: Benchmark time: 112 CPUs 0.0352671 s/step 0.204092 days/ns 864.316 MB memory TIMING: 480 CPU: 14.2118, 0.030962/step Wall: 17.7433, 0.036129/step, 0.0072258 hours remaining, 864.316406 MB of memory in use. ENERGY: 480 39040.5629 107483.9616 81935.9637 5075.1062 -3999496.6712 286328.7812 0.0000 0.0000 648210.9961 -2831421.2994 293.5427 -3479632.2955 -2828866.5574 293.1922 -53.3972 23.1867 10345807.8246 1.3121 1.2400 Info: Benchmark time: 112 CPUs 0.0352357 s/step 0.20391 days/ns 894 MB memory TIMING: 600 CPU: 17.7793, 0.0297288/step Wall: 21.972, 0.0352393/step, 0.00587322 hours remaining, 894.000000 MB of memory in use. ENERGY: 600 39072.4993 107324.1683 82187.3438 5033.3568 -3995558.2110 285918.5767 0.0000 0.0000 649967.0110 -2826055.2551 294.3379 -3476022.2661 -2823496.6231 293.9293 -59.8253 15.1773 10349543.5396 3.3865 3.3882 Info: Benchmark time: 112 CPUs 0.0352785 s/step 0.204158 days/ns 901.586 MB memory TIMING: 720 CPU: 21.3378, 0.0296538/step Wall: 26.2056, 0.0352799/step, 0.00470398 hours remaining, 901.585938 MB of memory in use. ENERGY: 720 38964.8509 107285.6349 81855.3591 5031.0551 -3992445.2080 285169.5342 0.0000 0.0000 652236.4290 -2821902.3448 295.3656 -3474138.7738 -2819281.8872 294.6008 -58.0373 17.3578 10350657.5658 2.5429 2.4983 Info: Benchmark time: 112 CPUs 0.0355528 s/step 0.205745 days/ns 920.449 MB memory TIMING: 840 CPU: 24.9402, 0.0300204/step Wall: 30.4721, 0.0355543/step, 0.00355543 hours remaining, 920.449219 MB of memory in use. ENERGY: 840 39079.5252 107603.0651 82148.7474 5208.3785 -3988978.3406 283986.0351 0.0000 0.0000 652547.0201 -2818405.5692 295.5063 -3470952.5893 -2815837.4870 295.2969 -100.0990 -23.0913 10354885.8276 2.1393 2.0418 Info: Benchmark time: 112 CPUs 0.035472 s/step 0.205278 days/ns 944.602 MB memory TIMING: 960 CPU: 28.5477, 0.0300621/step Wall: 34.7289, 0.0354733/step, 0.00236489 hours remaining, 944.601562 MB of memory in use. ENERGY: 960 38907.2525 107547.7492 82088.9997 5132.2905 -3984656.4369 282700.3427 0.0000 0.0000 652901.6285 -2815378.1739 295.6668 -3468279.8024 -2812836.9880 295.4594 -83.1307 -7.1518 10367079.0293 -1.2636 -1.3056 Info: Benchmark time: 112 CPUs 0.0352651 s/step 0.20408 days/ns 955.723 MB memory TIMING: 1080 CPU: 32.0941, 0.0295538/step Wall: 38.9609, 0.0352667/step, 0.00117556 hours remaining, 955.722656 MB of memory in use. ENERGY: 1080 39341.9488 107276.4696 82100.2235 5191.7266 -3983591.4385 283329.9014 0.0000 0.0000 652333.8461 -2814017.3225 295.4097 -3466351.1686 -2811392.3427 295.7585 -80.5283 -4.6080 10366902.8440 0.5697 0.4956 TIMING: 1200 CPU: 35.6666, 0.0297705/step Wall: 43.2192, 0.0354853/step, 0 hours remaining, 961.953125 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: 1200 39017.1760 107330.0965 82086.3024 5153.8841 -3981396.0188 282334.8284 0.0000 0.0000 653555.2857 -2811918.4459 295.9628 -3465473.7315 -2809284.6583 295.8793 -63.4509 11.3867 10366889.4914 2.2257 2.1770 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1200 WRITING COORDINATES TO OUTPUT FILE AT STEP 1200 WRITING VELOCITIES TO OUTPUT FILE AT STEP 1200 The last position output (seq=-2) takes 0.088 seconds(file I/O: 0.087 secs), 974.508 MB of memory in use The last velocity output (seq=-2) takes 0.241 seconds(file I/O: 0.158 secs), 974.508 MB of memory in use ==================================================== WallClock: 45.979939 CPUTime: 36.679424 Memory: 974.507812 MB