TACC: Starting up job 6245019 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 0.607 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 0.008 seconds. Pe 1 physical rank 1 will use MIC device of pe 8 Pe 12 physical rank 12 will use MIC device of pe 8 Pe 7 physical rank 7 will use MIC device of pe 8 Pe 2 physical rank 2 will use MIC device of pe 8 Pe 10 physical rank 10 will use MIC device of pe 8 Pe 4 physical rank 4 will use MIC device of pe 8 Pe 9 physical rank 9 will use MIC device of pe 8 Pe 5 physical rank 5 will use MIC device of pe 8 Pe 3 physical rank 3 will use MIC device of pe 8 Pe 11 physical rank 11 will use MIC device of pe 8 Pe 0 physical rank 0 will use MIC device of pe 8 Pe 6 physical rank 6 will use MIC device of pe 8 Pe 13 physical rank 13 will use MIC device of pe 8 Pe 18 physical rank 4 will use MIC device of pe 14 Pe 16 physical rank 2 will use MIC device of pe 14 Pe 26 physical rank 12 will use MIC device of pe 14 Pe 20 physical rank 6 will use MIC device of pe 14 Pe 19 physical rank 5 will use MIC device of pe 14 Pe 24 physical rank 10 will use MIC device of pe 14 Pe 17 physical rank 3 will use MIC device of pe 14 Pe 27 physical rank 13 will use MIC device of pe 14 Pe 22 physical rank 8 will use MIC device of pe 14 Pe 15 physical rank 1 will use MIC device of pe 14 Pe 21 physical rank 7 will use MIC device of pe 14 Pe 23 physical rank 9 will use MIC device of pe 14 Pe 25 physical rank 11 will use MIC device of pe 14 Info: NAMD 2.11 for Linux-x86_64-ibverbs-smp-Stampede-MIC-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 10:40:54 CST 2015 by tg455591 on login4.stampede.tacc.utexas.edu Info: 1 NAMD 2.11 Linux-x86_64-ibverbs-smp-Stampede-MIC-memopt 112 c406-804.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 0.0365641 s Pe 14 physical rank 0 binding to MIC device 0 on c409-704.stampede.tacc.utexas.edu: 240 procs 240 threads Pe 8 physical rank 8 binding to MIC device 0 on c406-804.stampede.tacc.utexas.edu: 240 procs 240 threads CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 141.457 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 1450742769 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: 0.00559902 Info: Info: Entering startup at 0.281668 s, 156.188 MB of memory in use Info: Startup phase 0 took 0.0013721 s, 156.203 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00471807 s, 156.59 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: Startup phase 2 took 0.0430739 s, 158.047 MB of memory in use Info: Startup phase 3 took 0.095886 s, 158.051 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 0.0118181 -0.00450668 0.0101686 Info: Startup phase 4 took 0.06042 s, 271.34 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 0.054276 s, 271.348 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: MIC-HvD-LDB - Automated HvD LDB Setting DT:2 and HS:49 Info: MIC-HvD-LDB - Automated HvD LDB Setting NumParts { 1, 1, 1 } Info: Startup phase 6 took 0.0240011 s, 280.809 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 0.0781059 s, 315.277 MB of memory in use Info: Startup phase 8 took 0.00227904 s, 315.328 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00594902 s, 315.711 MB of memory in use Info: CREATING 44607 COMPUTE OBJECTS Pe 14 hosts 18 local and 0 remote patches for pe 14 Info: Found 713 unique exclusion lists needed 5648 bytes Pe 20 hosts 18 local and 0 remote patches for pe 14 Pe 17 hosts 20 local and 0 remote patches for pe 14 Pe 18 hosts 17 local and 0 remote patches for pe 14 Pe 25 hosts 20 local and 0 remote patches for pe 14 Pe 16 hosts 16 local and 0 remote patches for pe 14 Pe 22 hosts 18 local and 0 remote patches for pe 14 Pe 21 hosts 20 local and 0 remote patches for pe 14 Pe 15 hosts 18 local and 0 remote patches for pe 14 Pe 24 hosts 16 local and 0 remote patches for pe 14 Pe 23 hosts 17 local and 0 remote patches for pe 14 Pe 19 hosts 16 local and 0 remote patches for pe 14 Pe 26 hosts 17 local and 0 remote patches for pe 14 Pe 27 hosts 18 local and 0 remote patches for pe 14 Pe 1 hosts 18 local and 0 remote patches for pe 8 Pe 5 hosts 16 local and 0 remote patches for pe 8 Pe 8 hosts 20 local and 0 remote patches for pe 8 Pe 3 hosts 14 local and 0 remote patches for pe 8 Pe 6 hosts 18 local and 0 remote patches for pe 8 Pe 2 hosts 16 local and 0 remote patches for pe 8 Pe 11 hosts 19 local and 0 remote patches for pe 8 Pe 12 hosts 20 local and 0 remote patches for pe 8 Pe 9 hosts 20 local and 0 remote patches for pe 8 Pe 7 hosts 17 local and 0 remote patches for pe 8 Pe 4 hosts 18 local and 0 remote patches for pe 8 Pe 10 hosts 16 local and 0 remote patches for pe 8 Pe 13 hosts 18 local and 0 remote patches for pe 8 Info: Startup phase 10 took 0.0395548 s, 338.555 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 0.00351214 s, 338.707 MB of memory in use Info: Startup phase 12 took 0.000200033 s, 338.758 MB of memory in use Info: Finished startup at 0.695016 s, 338.836 MB of memory in use Pe 14 has 249 local and 0 remote patches and 1900 local and 0 remote computes. Pe 8 has 230 local and 0 remote patches and 1769 local and 0 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 -4134760.1392 375582.0789 0.0000 0.0000 658248.7381 -2870514.6894 298.0883 -3528763.4274 -2867956.0635 298.0883 2250.3706 2338.2703 10194598.5131 2250.3706 2338.2703 LDB: ============= START OF LOAD BALANCING ============== 6.65084 LDB: ============== END OF LOAD BALANCING =============== 6.65268 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.65442 LDB: ============= START OF LOAD BALANCING ============== 16.0397 LDB: Largest compute 3242 load 0.145034 is 3.8% of average load 3.864491 LDB: Average compute 0.010171 is 0.3% of average load 3.864491 LDB: Partitioning computes with target load 0.386449 LDB: Increased migratable compute count from 26674 to 26674 LDB: Largest unpartitionable compute is 0.023275 LDB: ============== END OF LOAD BALANCING =============== 16.0583 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.1074 Info: Initial time: 112 CPUs 0.0985286 s/step 0.570189 days/ns 697.605 MB memory TIMING: 120 CPU: 13.9109, 0.0859786/step Wall: 15.6738, 0.0991263/step, 0.0297379 hours remaining, 697.605469 MB of memory in use. ENERGY: 120 39590.9736 107352.9044 81890.1416 5096.1893 -4029010.2791 297385.7149 0.0000 0.0000 641376.9490 -2856317.4064 290.4479 -3497694.3554 -2853838.5097 289.8462 -11.6217 66.6615 10347323.6258 -5.7322 -4.6921 LDB: ============= START OF LOAD BALANCING ============== 18.4327 LDB: ============== END OF LOAD BALANCING =============== 18.433 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18.4348 LDB: ============= START OF LOAD BALANCING ============== 27.7846 LDB: Largest compute 3383 load 0.146258 is 3.8% of average load 3.852386 LDB: Average compute 0.010145 is 0.3% of average load 3.852386 LDB: TIME 27.8025 LOAD: AVG 3.85239 MAX 9.34289 PROXIES: TOTAL 4715 MAXPE 50 MAXPATCH 8 None MEM: 725.605 MB LDB: TIME 27.8211 LOAD: AVG 3.85239 MAX 5.35939 PROXIES: TOTAL 5615 MAXPE 92 MAXPATCH 9 TorusLB MEM: 725.621 MB LDB: ============== END OF LOAD BALANCING =============== 27.8615 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27.9124 Info: Initial time: 112 CPUs 0.0967653 s/step 0.559984 days/ns 755.852 MB memory TIMING: 240 CPU: 24.1393, 0.085237/step Wall: 27.416, 0.0978515/step, 0.0260937 hours remaining, 755.851562 MB of memory in use. ENERGY: 240 39466.7817 107270.0152 81854.2971 5100.0336 -4013754.7893 290833.5082 0.0000 0.0000 643579.6382 -2845650.5153 291.4454 -3489230.1535 -2843109.4870 291.3047 -117.2671 -41.9601 10347479.5441 1.2659 1.2377 LDB: ============= START OF LOAD BALANCING ============== 35.1348 LDB: Largest compute 3449 load 0.180737 is 3.7% of average load 4.945527 LDB: Average compute 0.012746 is 0.3% of average load 4.945527 LDB: TIME 35.1523 LOAD: AVG 4.94553 MAX 6.7664 PROXIES: TOTAL 4715 MAXPE 50 MAXPATCH 8 None MEM: 829.691 MB LDB: TIME 35.1564 LOAD: AVG 4.94553 MAX 6.7664 PROXIES: TOTAL 5615 MAXPE 92 MAXPATCH 9 RefineTorusLB MEM: 829.691 MB LDB: TIME 35.2975 LOAD: AVG 4.94553 MAX 6.7664 PROXIES: TOTAL 6214 MAXPE 107 MAXPATCH 10 RefineTorusLB MEM: 829.691 MB LDB: ============== END OF LOAD BALANCING =============== 35.3131 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.3622 Info: Initial time: 112 CPUs 0.0601475 s/step 0.348076 days/ns 836.801 MB memory TIMING: 360 CPU: 30.1544, 0.0501257/step Wall: 34.8614, 0.0620449/step, 0.0144771 hours remaining, 836.800781 MB of memory in use. ENERGY: 360 39495.8358 107192.7279 81931.4750 5132.0419 -4006884.6292 288122.9010 0.0000 0.0000 646945.0319 -2838064.6157 292.9694 -3485009.6476 -2835549.5395 292.3409 -55.0694 21.0382 10342251.4209 0.5907 0.4752 LDB: ============= START OF LOAD BALANCING ============== 42.6571 LDB: Largest compute 3460 load 0.180585 is 3.6% of average load 5.056593 LDB: Average compute 0.012782 is 0.3% of average load 5.056593 LDB: TIME 42.6751 LOAD: AVG 5.05659 MAX 6.9059 PROXIES: TOTAL 4715 MAXPE 50 MAXPATCH 8 None MEM: 918.086 MB LDB: TIME 42.6793 LOAD: AVG 5.05659 MAX 6.9059 PROXIES: TOTAL 6214 MAXPE 107 MAXPATCH 10 RefineTorusLB MEM: 918.086 MB LDB: TIME 42.7281 LOAD: AVG 5.05659 MAX 6.9059 PROXIES: TOTAL 6230 MAXPE 104 MAXPATCH 10 RefineTorusLB MEM: 918.086 MB LDB: ============== END OF LOAD BALANCING =============== 42.7321 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42.7802 Info: Benchmark time: 112 CPUs 0.0608552 s/step 0.352171 days/ns 914.645 MB memory TIMING: 480 CPU: 36.9144, 0.0563331/step Wall: 42.2874, 0.0618835/step, 0.0123767 hours remaining, 914.644531 MB of memory in use. ENERGY: 480 39285.6381 107202.8770 82013.8268 5164.0316 -4001329.3477 287469.5205 0.0000 0.0000 648798.0460 -2831395.4077 293.8085 -3480193.4537 -2828871.5844 293.2108 -38.7646 38.2516 10346970.5796 6.7310 6.8202 Info: Benchmark time: 112 CPUs 0.0609714 s/step 0.352844 days/ns 957.223 MB memory TIMING: 600 CPU: 43.6344, 0.0559998/step Wall: 49.6042, 0.0609732/step, 0.0101622 hours remaining, 957.222656 MB of memory in use. ENERGY: 600 39052.8094 107089.7621 81967.4707 5122.0171 -3995647.8578 285436.5945 0.0000 0.0000 650533.4823 -2826445.7216 294.5944 -3476979.2040 -2823976.4476 293.8953 -87.9501 -13.9718 10347537.1154 -1.3828 -1.5332 Info: Benchmark time: 112 CPUs 0.0611585 s/step 0.353927 days/ns 982.363 MB memory TIMING: 720 CPU: 50.3463, 0.0559332/step Wall: 56.9434, 0.0611602/step, 0.00815469 hours remaining, 982.363281 MB of memory in use. ENERGY: 720 39173.4460 107010.5687 82051.6576 5207.7039 -3990795.1884 284618.2943 0.0000 0.0000 651075.9734 -2821657.5445 294.8401 -3472733.5179 -2819118.0375 294.6042 -90.8997 -14.5573 10355071.2289 -1.4910 -1.4741 Info: Benchmark time: 112 CPUs 0.0606499 s/step 0.350983 days/ns 995.527 MB memory TIMING: 840 CPU: 57.0093, 0.0555249/step Wall: 64.2216, 0.0606515/step, 0.00606515 hours remaining, 995.527344 MB of memory in use. ENERGY: 840 39036.1665 107251.2759 82095.8126 5183.0507 -3986404.5810 282343.9571 0.0000 0.0000 652308.5910 -2818185.7273 295.3983 -3470494.3183 -2815586.9419 295.0492 -60.1410 12.6567 10352575.7301 1.8119 1.8071 Info: Benchmark time: 112 CPUs 0.060994 s/step 0.352975 days/ns 1001.73 MB memory TIMING: 960 CPU: 63.7323, 0.0560248/step Wall: 71.541, 0.0609956/step, 0.00406637 hours remaining, 1001.734375 MB of memory in use. ENERGY: 960 39255.7724 107535.9842 82027.0515 5142.7825 -3982935.0906 281864.8394 0.0000 0.0000 652094.6870 -2815013.9737 295.3014 -3467108.6607 -2812466.9837 295.4895 -98.9815 -24.2782 10362566.4111 -1.6059 -1.5568 Info: Benchmark time: 112 CPUs 0.0610262 s/step 0.353161 days/ns 1004.3 MB memory TIMING: 1080 CPU: 70.5743, 0.0570163/step Wall: 78.8644, 0.0610279/step, 0.00203426 hours remaining, 1004.296875 MB of memory in use. ENERGY: 1080 39078.9189 106932.3986 82158.4845 5107.7131 -3983569.4282 283519.8016 0.0000 0.0000 653225.5668 -2813546.5446 295.8135 -3466772.1114 -2811055.3088 295.8580 -82.8774 -6.4209 10361885.9205 2.8005 2.7975 TIMING: 1200 CPU: 77.3042, 0.0560831/step Wall: 86.1406, 0.0606355/step, 0 hours remaining, 1026.503906 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 39171.6098 107630.8063 82079.3780 5088.6465 -3979868.9417 282137.0603 0.0000 0.0000 653765.8687 -2809995.5721 296.0582 -3463761.4408 -2807430.4921 295.9107 -71.0077 2.2511 10370800.4391 0.0243 0.0346 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 0.134 seconds(file I/O: 0.133 secs), 1036.016 MB of memory in use The last velocity output (seq=-2) takes 0.198 seconds(file I/O: 0.073 secs), 1036.016 MB of memory in use ==================================================== WallClock: 87.053604 CPUTime: 77.968147 Memory: 1036.015625 MB TACC: Shutdown complete. Exiting.