TACC: Starting up job 6245023 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 0.848 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 64 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.009 seconds. Pe 13 physical rank 13 will use MIC device of pe 8 Pe 10 physical rank 10 will use MIC device of pe 8 Pe 9 physical rank 9 will use MIC device of pe 8 Pe 11 physical rank 11 will use MIC device of pe 8 Pe 12 physical rank 12 will use MIC device of pe 8 Pe 3 physical rank 3 will use MIC device of pe 8 Pe 4 physical rank 4 will use MIC device of pe 8 Pe 2 physical rank 2 will use MIC device of pe 8 Pe 0 physical rank 0 will use MIC device of pe 8 Pe 1 physical rank 1 will use MIC device of pe 8 Pe 6 physical rank 6 will use MIC device of pe 8 Pe 5 physical rank 5 will use MIC device of pe 8 Pe 15 physical rank 1 will use MIC device of pe 14 Pe 19 physical rank 5 will use MIC device of pe 14 Pe 26 physical rank 12 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 24 physical rank 10 will use MIC device of pe 14 Pe 25 physical rank 11 will use MIC device of pe 14 Pe 16 physical rank 2 will use MIC device of pe 14 Pe 17 physical rank 3 will use MIC device of pe 14 Pe 18 physical rank 4 will use MIC device of pe 14 Pe 7 physical rank 7 will use MIC device of pe 8 Pe 23 physical rank 9 will use MIC device of pe 14 Pe 21 physical rank 7 will use MIC device of pe 14 Pe 20 physical rank 6 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 896 c403-504.stampede.tacc.utexas.edu tg455591 Info: Running on 896 processors, 64 nodes, 64 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.039361 s Pe 8 physical rank 8 binding to MIC device 0 on c403-504.stampede.tacc.utexas.edu: 240 procs 240 threads Pe 14 physical rank 0 binding to MIC device 0 on c403-701.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: 148.809 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 LOAD FROM NODE 0 Info: REMOVING LOAD FROM NODE 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: REMOVING PATCHES FROM PROCESSOR 1 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 1450742620 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: 0.00562596 Info: Info: Entering startup at 0.288342 s, 163.57 MB of memory in use Info: Startup phase 0 took 0.00170398 s, 163.582 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00568199 s, 163.969 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: 224 672 Info: OUTPUT PROC LOCATIONS: 448 Info: Startup phase 2 took 0.0426462 s, 165.031 MB of memory in use Info: Startup phase 3 took 0.09519 s, 165.035 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 -0.00511342 0.0132266 -0.00277348 Info: Startup phase 4 took 0.0348909 s, 278.391 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 0.0542989 s, 278.395 MB of memory in use Info: TORUS A SIZE 896 USING 0 14 28 42 56 70 84 98 112 126 140 154 168 182 196 210 224 238 252 266 280 294 308 322 336 350 364 378 392 406 420 434 448 462 476 490 504 518 532 546 560 574 588 602 616 630 644 658 672 686 700 714 728 742 756 770 784 798 812 826 840 854 868 882 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 883 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:35 Info: MIC-HvD-LDB - Automated HvD LDB Setting NumParts { 11, 6, 2 } Info: Startup phase 6 took 0.0709081 s, 288.371 MB of memory in use Info: PME using 27 x 27 x 28 pencil grid for FFT and reciprocal sum. Info: PME Z PENCIL LOCATIONS: 1 2 3 5 6 7 9 10 11 12 ... Info: PME Y PENCIL LOCATIONS: 1 3 4 5 6 7 8 9 10 11 ... Info: PME X PENCIL LOCATIONS: 1 2 3 4 5 7 8 9 11 12 ... Info: Startup phase 7 took 0.084038 s, 302.898 MB of memory in use Info: Startup phase 8 took 0.00443411 s, 302.938 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.005054 s, 302.984 MB of memory in use Info: CREATING 49306 COMPUTE OBJECTS Pe 16 hosts 2 local and 0 remote patches for pe 14 Pe 14 hosts 2 local and 0 remote patches for pe 14 Pe 20 hosts 2 local and 0 remote patches for pe 14 Pe 19 hosts 3 local and 0 remote patches for pe 14 Pe 23 hosts 2 local and 0 remote patches for pe 14 Pe 15 hosts 3 local and 0 remote patches for pe 14 Pe 18 hosts 2 local and 0 remote patches for pe 14 Pe 25 hosts 2 local and 0 remote patches for pe 14 Pe 21 hosts 1 local and 0 remote patches for pe 14 Pe 17 hosts 3 local and 0 remote patches for pe 14 Pe 27 hosts 1 local and 0 remote patches for pe 14 Pe 24 hosts 1 local and 0 remote patches for pe 14 Pe 22 hosts 3 local and 0 remote patches for pe 14 Pe 26 hosts 3 local and 0 remote patches for pe 14 Info: Found 713 unique exclusion lists needed 5648 bytes Pe 8 hosts 2 local and 0 remote patches for pe 8 Pe 12 hosts 3 local and 0 remote patches for pe 8 Pe 6 hosts 3 local and 0 remote patches for pe 8 Pe 3 hosts 3 local and 0 remote patches for pe 8 Pe 5 hosts 2 local and 0 remote patches for pe 8 Pe 10 hosts 1 local and 0 remote patches for pe 8 Pe 13 hosts 1 local and 0 remote patches for pe 8 Pe 11 hosts 2 local and 0 remote patches for pe 8 Pe 2 hosts 2 local and 0 remote patches for pe 8 Pe 4 hosts 3 local and 0 remote patches for pe 8 Pe 9 hosts 3 local and 0 remote patches for pe 8 Pe 7 hosts 2 local and 0 remote patches for pe 8 Info: Startup phase 10 took 0.0173709 s, 313.59 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 0.00318599 s, 313.648 MB of memory in use Info: Startup phase 12 took 0.000156879 s, 313.656 MB of memory in use Info: Finished startup at 0.707902 s, 313.738 MB of memory in use Pe 8 has 27 local and 0 remote patches and 639 local and 0 remote computes. Pe 14 has 30 local and 0 remote patches and 716 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 -4134760.3701 375582.3190 0.0000 0.0000 658986.1288 -2869777.2894 298.4222 -3528763.4182 -2867218.7492 298.4222 2254.4844 2342.3477 10194598.5131 2254.4844 2342.3477 LDB: ============= START OF LOAD BALANCING ============== 2.5315 LDB: ============== END OF LOAD BALANCING =============== 2.53309 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.53535 LDB: ============= START OF LOAD BALANCING ============== 4.33178 LDB: Largest compute 3647 load 0.146019 is 19.3% of average load 0.755879 LDB: Average compute 0.012960 is 1.7% of average load 0.755879 LDB: Partitioning computes with target load 0.075588 LDB: Increased migratable compute count from 31013 to 32102 LDB: Largest unpartitionable compute is 0.023468 LDB: ============== END OF LOAD BALANCING =============== 4.4758 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.53573 Info: Initial time: 896 CPUs 0.0188068 s/step 0.108835 days/ns 381.668 MB memory TIMING: 120 CPU: 3.43048, 0.0171974/step Wall: 3.8933, 0.0205423/step, 0.00616268 hours remaining, 381.667969 MB of memory in use. ENERGY: 120 39588.3026 107200.2730 82144.5718 5124.9436 -4028415.1007 295915.7937 0.0000 0.0000 642978.9822 -2855462.2339 291.1734 -3498441.2161 -2852965.2862 290.1743 -40.7939 35.5879 10349419.9914 -5.9956 -5.0067 LDB: ============= START OF LOAD BALANCING ============== 4.9988 LDB: ============== END OF LOAD BALANCING =============== 4.99941 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.00158 LDB: ============= START OF LOAD BALANCING ============== 6.82159 LDB: Largest compute 26443 load 0.079856 is 10.6% of average load 0.755956 LDB: Average compute 0.012502 is 1.7% of average load 0.755956 LDB: TIME 6.89873 LOAD: AVG 0.755956 MAX 1.81507 PROXIES: TOTAL 10273 MAXPE 17 MAXPATCH 8 None MEM: 401 MB LDB: TIME 6.92799 LOAD: AVG 0.755956 MAX 1.03816 PROXIES: TOTAL 10896 MAXPE 24 MAXPATCH 11 TorusLB MEM: 401.016 MB LDB: ============== END OF LOAD BALANCING =============== 7.0112 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7.08656 Info: Initial time: 896 CPUs 0.0189332 s/step 0.109567 days/ns 392.52 MB memory TIMING: 240 CPU: 5.56515, 0.017789/step Wall: 6.43343, 0.0211678/step, 0.00564474 hours remaining, 392.519531 MB of memory in use. ENERGY: 240 39508.5404 107093.8120 82068.6054 5129.3954 -4014540.2824 291165.0831 0.0000 0.0000 643937.7815 -2845637.0645 291.6076 -3489574.8460 -2843102.4836 291.5178 -109.7848 -34.5980 10351928.6251 -2.0287 -1.9974 LDB: ============= START OF LOAD BALANCING ============== 8.6064 LDB: Largest compute 26183 load 0.101461 is 10.3% of average load 0.980650 LDB: Average compute 0.015694 is 1.6% of average load 0.980650 LDB: TIME 8.68006 LOAD: AVG 0.98065 MAX 1.33889 PROXIES: TOTAL 10273 MAXPE 17 MAXPATCH 8 None MEM: 416.508 MB LDB: TIME 8.6847 LOAD: AVG 0.98065 MAX 1.33889 PROXIES: TOTAL 10896 MAXPE 24 MAXPATCH 11 RefineTorusLB MEM: 416.508 MB LDB: TIME 8.73038 LOAD: AVG 0.98065 MAX 1.33889 PROXIES: TOTAL 11622 MAXPE 37 MAXPATCH 11 RefineTorusLB MEM: 416.508 MB LDB: ============== END OF LOAD BALANCING =============== 8.75359 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8.81118 Info: Initial time: 896 CPUs 0.0126872 s/step 0.0734212 days/ns 408.355 MB memory TIMING: 360 CPU: 6.84796, 0.01069/step Wall: 8.16099, 0.0143963/step, 0.00335913 hours remaining, 408.355469 MB of memory in use. ENERGY: 360 39372.7160 106992.6229 81975.7670 5106.8613 -4006951.7995 288931.4652 0.0000 0.0000 647117.5523 -2837454.8147 293.0475 -3484572.3669 -2834917.7782 292.3959 -107.8138 -33.0682 10352271.0436 1.6323 1.5959 LDB: ============= START OF LOAD BALANCING ============== 10.3489 LDB: Largest compute 11894 load 0.102664 is 10.3% of average load 0.991982 LDB: Average compute 0.015707 is 1.6% of average load 0.991982 LDB: TIME 10.4251 LOAD: AVG 0.991982 MAX 1.34576 PROXIES: TOTAL 10273 MAXPE 17 MAXPATCH 8 None MEM: 432.359 MB LDB: TIME 10.4298 LOAD: AVG 0.991982 MAX 1.34576 PROXIES: TOTAL 11622 MAXPE 37 MAXPATCH 11 RefineTorusLB MEM: 432.359 MB LDB: TIME 10.461 LOAD: AVG 0.991982 MAX 1.34576 PROXIES: TOTAL 11722 MAXPE 34 MAXPATCH 11 RefineTorusLB MEM: 432.359 MB LDB: ============== END OF LOAD BALANCING =============== 10.4761 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10.5335 Info: Benchmark time: 896 CPUs 0.0127793 s/step 0.0739541 days/ns 422.09 MB memory TIMING: 480 CPU: 8.11077, 0.0105234/step Wall: 9.87947, 0.0143207/step, 0.00286415 hours remaining, 422.089844 MB of memory in use. ENERGY: 480 39341.5341 107725.3562 81944.6816 5094.8120 -4000461.3534 287576.5961 0.0000 0.0000 647832.7308 -2830945.6426 293.3714 -3478778.3734 -2828420.8166 293.5374 -65.9328 8.1361 10348642.7219 2.4864 2.5551 Info: Benchmark time: 896 CPUs 0.013016 s/step 0.0753238 days/ns 424.254 MB memory TIMING: 600 CPU: 9.2286, 0.00931525/step Wall: 11.4416, 0.0130177/step, 0.00216961 hours remaining, 424.253906 MB of memory in use. ENERGY: 600 39166.6683 107085.1908 82010.5370 5167.5742 -3992633.9391 283823.3610 0.0000 0.0000 651022.9430 -2824357.6647 294.8161 -3475380.6077 -2821843.7131 294.2885 -139.4666 -65.1437 10360811.4706 1.4049 1.2999 Info: Benchmark time: 896 CPUs 0.0127289 s/step 0.0736627 days/ns 424.441 MB memory TIMING: 720 CPU: 10.3114, 0.00902363/step Wall: 12.9693, 0.0127305/step, 0.0016974 hours remaining, 424.441406 MB of memory in use. ENERGY: 720 39017.2318 107388.2908 81992.6728 5134.2424 -3990666.9492 285150.3667 0.0000 0.0000 651743.5322 -2820240.6124 295.1424 -3471984.1446 -2817677.5511 294.8382 -79.1143 -5.6458 10361059.1827 1.1627 1.1581 Info: Benchmark time: 896 CPUs 0.0131699 s/step 0.0762145 days/ns 426.746 MB memory TIMING: 840 CPU: 11.4453, 0.00944857/step Wall: 14.5498, 0.0131712/step, 0.00131712 hours remaining, 426.746094 MB of memory in use. ENERGY: 840 39313.2688 107213.6501 81991.3973 5125.2355 -3987322.9562 283812.4367 0.0000 0.0000 652623.8870 -2817243.0809 295.5411 -3469866.9679 -2814640.1188 295.2255 -119.1878 -43.1898 10363272.9042 3.0892 3.1288 Info: Benchmark time: 896 CPUs 0.0129876 s/step 0.07516 days/ns 428.984 MB memory TIMING: 960 CPU: 12.5591, 0.00928193/step Wall: 16.1085, 0.0129892/step, 0.000865948 hours remaining, 428.984375 MB of memory in use. ENERGY: 960 38962.2428 107681.0500 81948.2824 5126.9378 -3984257.4541 282984.6782 0.0000 0.0000 652480.5074 -2815073.7556 295.4761 -3467554.2630 -2812488.1342 295.6489 -28.2618 46.9040 10359323.3946 3.9273 3.9472 Info: Benchmark time: 896 CPUs 0.0131027 s/step 0.0758261 days/ns 429.43 MB memory TIMING: 1080 CPU: 13.6789, 0.00933192/step Wall: 17.681, 0.0131041/step, 0.000436803 hours remaining, 429.429688 MB of memory in use. ENERGY: 1080 39512.7283 107200.6194 81904.3675 5064.6725 -3981787.9618 283329.7917 0.0000 0.0000 652571.1675 -2812204.6150 295.5172 -3464775.7825 -2809672.0182 295.7552 -105.2579 -28.3246 10367495.3877 2.6388 2.7438 TIMING: 1200 CPU: 14.8127, 0.00944856/step Wall: 19.2568, 0.0131318/step, 0 hours remaining, 429.492188 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 38996.8812 106792.8358 82040.7222 5139.2574 -3980344.1493 282466.0624 0.0000 0.0000 653266.7733 -2811641.6168 295.8322 -3464908.3902 -2809021.9194 296.2340 -45.0842 29.9042 10357845.7575 2.3669 2.2846 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 0.267 seconds(file I/O: 0.267 secs), 430.059 MB of memory in use The last velocity output (seq=-2) takes 0.317 seconds(file I/O: 0.056 secs), 430.059 MB of memory in use ==================================================== WallClock: 20.370081 CPUTime: 15.669617 Memory: 430.058594 MB TACC: Shutdown complete. Exiting.