TACC: Starting up job 6245021 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 0.692 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 32 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.008 seconds. Pe 2 physical rank 2 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 12 physical rank 12 will use MIC device of pe 8 Pe 10 physical rank 10 will use MIC device of pe 8 Pe 6 physical rank 6 will use MIC device of pe 8 Pe 1 physical rank 1 will use MIC device of pe 8 Pe 7 physical rank 7 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 3 physical rank 3 will use MIC device of pe 8 Pe 13 physical rank 13 will use MIC device of pe 8 Pe 19 physical rank 5 will use MIC device of pe 14 Pe 15 physical rank 1 will use MIC device of pe 14 Pe 22 physical rank 8 will use MIC device of pe 14 Pe 16 physical rank 2 will use MIC device of pe 14 Pe 25 physical rank 11 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 Pe 27 physical rank 13 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 26 physical rank 12 will use MIC device of pe 14 Pe 23 physical rank 9 will use MIC device of pe 14 Pe 18 physical rank 4 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 448 c518-501.stampede.tacc.utexas.edu tg455591 Info: Running on 448 processors, 32 nodes, 32 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.038296 s Pe 14 physical rank 0 binding to MIC device 0 on c518-604.stampede.tacc.utexas.edu: 240 procs 240 threads Pe 8 physical rank 8 binding to MIC device 0 on c518-501.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: 144.621 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 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 1450742600 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: 0.00564003 Info: Info: Entering startup at 0.281893 s, 159.332 MB of memory in use Info: Startup phase 0 took 0.0381868 s, 159.355 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.0179272 s, 159.742 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: 112 336 Info: OUTPUT PROC LOCATIONS: 224 Info: Startup phase 2 took 0.043401 s, 161.066 MB of memory in use Info: Startup phase 3 took 0.095789 s, 161.07 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 0.0133995 -0.000666375 -0.00791561 Info: Startup phase 4 took 0.0342 s, 274.395 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 0.0537071 s, 274.406 MB of memory in use Info: TORUS A SIZE 448 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 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 435 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:43 Info: MIC-HvD-LDB - Automated HvD LDB Setting NumParts { 3, 3, 1 } Info: Startup phase 6 took 0.0437989 s, 284.098 MB of memory in use Info: PME using 20 x 20 x 19 pencil grid for FFT and reciprocal sum. Info: PME Z PENCIL LOCATIONS: 1 2 3 4 5 6 7 9 10 11 ... Info: PME Y PENCIL LOCATIONS: 1 2 3 5 6 7 8 9 10 11 ... Info: PME X PENCIL LOCATIONS: 1 3 4 5 6 7 8 9 11 12 ... Info: Startup phase 7 took 0.081259 s, 300.625 MB of memory in use Info: Startup phase 8 took 0.00372791 s, 300.66 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00506115 s, 300.707 MB of memory in use Info: CREATING 46618 COMPUTE OBJECTS Pe 14 hosts 5 local and 0 remote patches for pe 14 Pe 23 hosts 4 local and 0 remote patches for pe 14 Pe 15 hosts 5 local and 0 remote patches for pe 14 Pe 16 hosts 5 local and 0 remote patches for pe 14 Pe 20 hosts 5 local and 0 remote patches for pe 14 Info: Found 713 unique exclusion lists needed 5648 bytes Pe 21 hosts 5 local and 0 remote patches for pe 14 Pe 17 hosts 5 local and 0 remote patches for pe 14 Pe 22 hosts 5 local and 0 remote patches for pe 14 Pe 26 hosts 5 local and 0 remote patches for pe 14 Pe 19 hosts 4 local and 0 remote patches for pe 14 Pe 27 hosts 4 local and 0 remote patches for pe 14 Pe 25 hosts 5 local and 0 remote patches for pe 14 Pe 18 hosts 4 local and 0 remote patches for pe 14 Pe 24 hosts 5 local and 0 remote patches for pe 14 Pe 13 hosts 4 local and 0 remote patches for pe 8 Pe 3 hosts 5 local and 0 remote patches for pe 8 Pe 2 hosts 5 local and 0 remote patches for pe 8 Pe 6 hosts 5 local and 0 remote patches for pe 8 Pe 4 hosts 5 local and 0 remote patches for pe 8 Pe 9 hosts 4 local and 0 remote patches for pe 8 Pe 8 hosts 5 local and 0 remote patches for pe 8 Pe 10 hosts 5 local and 0 remote patches for pe 8 Pe 5 hosts 5 local and 0 remote patches for pe 8 Pe 11 hosts 5 local and 0 remote patches for pe 8 Pe 7 hosts 5 local and 0 remote patches for pe 8 Pe 12 hosts 5 local and 0 remote patches for pe 8 Info: Startup phase 10 took 0.0173428 s, 312.613 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 0.00315404 s, 312.676 MB of memory in use Info: Startup phase 12 took 0.000213146 s, 312.684 MB of memory in use Info: Finished startup at 0.719661 s, 312.742 MB of memory in use Pe 14 has 66 local and 0 remote patches and 686 local and 0 remote computes. Pe 8 has 58 local and 0 remote patches and 592 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 -4134760.3313 375582.1644 0.0000 0.0000 656872.6017 -2871890.9323 297.4651 -3528763.5340 -2869333.2733 297.4651 2250.3378 2338.1056 10194598.5131 2250.3378 2338.1056 LDB: ============= START OF LOAD BALANCING ============== 2.59015 LDB: ============== END OF LOAD BALANCING =============== 2.59158 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.59382 LDB: ============= START OF LOAD BALANCING ============== 5.51865 LDB: Largest compute 4223 load 0.147174 is 13.4% of average load 1.099919 LDB: Average compute 0.010762 is 1.0% of average load 1.099919 LDB: Partitioning computes with target load 0.109992 LDB: Increased migratable compute count from 28529 to 28608 LDB: Largest unpartitionable compute is 0.023263 LDB: ============== END OF LOAD BALANCING =============== 5.57498 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.63004 Info: Initial time: 448 CPUs 0.0303712 s/step 0.175759 days/ns 400.285 MB memory TIMING: 120 CPU: 4.37034, 0.0266709/step Wall: 4.99153, 0.0313334/step, 0.00940003 hours remaining, 400.285156 MB of memory in use. ENERGY: 120 39488.5181 107241.0577 82076.2287 5074.5647 -4027342.9832 295826.5489 0.0000 0.0000 641316.5724 -2856319.4929 290.4205 -3497636.0652 -2853755.4708 289.7882 -32.9893 43.7283 10348472.3324 -3.2736 -2.2420 LDB: ============= START OF LOAD BALANCING ============== 6.36397 LDB: ============== END OF LOAD BALANCING =============== 6.36445 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.36644 LDB: ============= START OF LOAD BALANCING ============== 9.29013 LDB: Largest compute 3320 load 0.114107 is 10.4% of average load 1.095189 LDB: Average compute 0.010707 is 1.0% of average load 1.095189 LDB: TIME 9.34228 LOAD: AVG 1.09519 MAX 2.91742 PROXIES: TOTAL 8033 MAXPE 23 MAXPATCH 8 None MEM: 412.77 MB LDB: TIME 9.36559 LOAD: AVG 1.09519 MAX 1.61182 PROXIES: TOTAL 8966 MAXPE 44 MAXPATCH 11 TorusLB MEM: 412.785 MB LDB: ============== END OF LOAD BALANCING =============== 9.42954 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9.49166 Info: Initial time: 448 CPUs 0.030425 s/step 0.17607 days/ns 411.617 MB memory TIMING: 240 CPU: 7.66584, 0.0274625/step Wall: 8.84693, 0.0321284/step, 0.00856757 hours remaining, 411.617188 MB of memory in use. ENERGY: 240 39056.2288 107290.7227 81967.6989 5044.8712 -4016873.2150 293014.6168 0.0000 0.0000 645951.4639 -2844547.6126 292.5195 -3490499.0765 -2841913.1120 291.3234 29.1161 104.3462 10344133.6208 -0.0130 0.1485 LDB: ============= START OF LOAD BALANCING ============== 11.7176 LDB: Largest compute 3320 load 0.144778 is 10.2% of average load 1.418154 LDB: Average compute 0.013445 is 0.9% of average load 1.418154 LDB: TIME 11.7725 LOAD: AVG 1.41815 MAX 2.07518 PROXIES: TOTAL 8033 MAXPE 23 MAXPATCH 8 None MEM: 433.012 MB LDB: TIME 11.7765 LOAD: AVG 1.41815 MAX 2.07518 PROXIES: TOTAL 8966 MAXPE 44 MAXPATCH 11 RefineTorusLB MEM: 433.012 MB LDB: TIME 11.8367 LOAD: AVG 1.41815 MAX 2.07518 PROXIES: TOTAL 9697 MAXPE 63 MAXPATCH 12 RefineTorusLB MEM: 433.012 MB LDB: ============== END OF LOAD BALANCING =============== 11.8552 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11.9075 Info: Initial time: 448 CPUs 0.0184952 s/step 0.107032 days/ns 438.648 MB memory TIMING: 360 CPU: 9.46056, 0.0149561/step Wall: 11.2566, 0.0200805/step, 0.00468544 hours remaining, 438.648438 MB of memory in use. ENERGY: 360 39287.2953 107624.9063 81817.6039 5127.7811 -4006005.8645 288666.9943 0.0000 0.0000 646639.1642 -2836842.1193 292.8309 -3483481.2836 -2834274.8461 292.5504 -120.1452 -43.6239 10346667.9921 0.2960 0.2669 LDB: ============= START OF LOAD BALANCING ============== 14.1548 LDB: Largest compute 3320 load 0.142377 is 9.9% of average load 1.436865 LDB: Average compute 0.013451 is 0.9% of average load 1.436865 LDB: TIME 14.2093 LOAD: AVG 1.43687 MAX 2.09597 PROXIES: TOTAL 8033 MAXPE 23 MAXPATCH 8 None MEM: 458.316 MB LDB: TIME 14.2136 LOAD: AVG 1.43687 MAX 2.09597 PROXIES: TOTAL 9697 MAXPE 63 MAXPATCH 12 RefineTorusLB MEM: 458.316 MB LDB: TIME 14.2514 LOAD: AVG 1.43687 MAX 2.09597 PROXIES: TOTAL 9725 MAXPE 58 MAXPATCH 12 RefineTorusLB MEM: 458.316 MB LDB: ============== END OF LOAD BALANCING =============== 14.2589 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.3101 Info: Benchmark time: 448 CPUs 0.0187097 s/step 0.108274 days/ns 458.902 MB memory TIMING: 480 CPU: 11.2413, 0.0148394/step Wall: 13.6573, 0.0200058/step, 0.00400117 hours remaining, 458.902344 MB of memory in use. ENERGY: 480 39235.8451 107007.8968 81990.6948 5171.4622 -3999497.6589 287070.3476 0.0000 0.0000 649514.7103 -2829506.7021 294.1331 -3479021.4123 -2826988.9417 293.4667 -80.7267 -5.4394 10355625.5679 0.1533 0.0963 Info: Benchmark time: 448 CPUs 0.0188273 s/step 0.108954 days/ns 467.996 MB memory TIMING: 600 CPU: 12.882, 0.0136729/step Wall: 15.9167, 0.0188288/step, 0.00313813 hours remaining, 467.996094 MB of memory in use. ENERGY: 600 39115.9661 107475.5926 81939.5204 5171.2216 -3992752.6293 284060.1098 0.0000 0.0000 650111.1553 -2824879.0636 294.4032 -3474990.2188 -2822313.4984 294.2806 -101.4523 -28.5685 10359808.1056 4.9808 4.8907 Info: Benchmark time: 448 CPUs 0.0186034 s/step 0.107658 days/ns 476.668 MB memory TIMING: 720 CPU: 14.4948, 0.0134396/step Wall: 18.1493, 0.0186047/step, 0.00248063 hours remaining, 476.667969 MB of memory in use. ENERGY: 720 39027.9211 107224.3201 81978.4773 5238.9024 -3991052.1242 284751.1826 0.0000 0.0000 651594.9599 -2821236.3609 295.0751 -3472831.3208 -2818728.0458 294.7046 -89.5882 -14.5766 10360865.2041 -1.2681 -1.1436 Info: Benchmark time: 448 CPUs 0.0185263 s/step 0.107212 days/ns 476.91 MB memory TIMING: 840 CPU: 16.0976, 0.0133563/step Wall: 20.3726, 0.0185276/step, 0.00185276 hours remaining, 476.910156 MB of memory in use. ENERGY: 840 39011.2406 107635.6524 82014.7356 5175.1282 -3987532.9128 284005.4959 0.0000 0.0000 651994.3560 -2817696.3041 295.2560 -3469690.6601 -2815083.8891 295.0944 -72.0146 3.6255 10361949.2884 -0.1690 -0.0872 Info: Benchmark time: 448 CPUs 0.0186716 s/step 0.108053 days/ns 477.25 MB memory TIMING: 960 CPU: 17.7153, 0.0134813/step Wall: 22.6134, 0.0186729/step, 0.00124486 hours remaining, 477.250000 MB of memory in use. ENERGY: 960 39263.9310 107533.0370 82115.5661 5051.8199 -3984351.0851 282713.2744 0.0000 0.0000 652601.0336 -2815072.4231 295.5307 -3467673.4567 -2812461.4057 295.5359 -91.3551 -15.1441 10363778.0520 1.4264 1.4413 Info: Benchmark time: 448 CPUs 0.0184917 s/step 0.107012 days/ns 475.602 MB memory TIMING: 1080 CPU: 19.3111, 0.013298/step Wall: 24.8325, 0.0184929/step, 0.00061643 hours remaining, 475.601562 MB of memory in use. ENERGY: 1080 39451.4171 107495.3428 82054.8800 5186.2785 -3983969.1774 282801.1593 0.0000 0.0000 654242.8360 -2812737.2637 296.2742 -3466980.0996 -2810179.5131 295.9493 -102.1364 -27.1191 10360737.9673 3.9370 4.0050 TIMING: 1200 CPU: 20.9548, 0.0136979/step Wall: 27.0993, 0.0188895/step, 0 hours remaining, 479.417969 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 39245.7744 107528.3820 81970.0717 5179.1768 -3981401.8308 282901.5703 0.0000 0.0000 654858.0721 -2809718.7834 296.5528 -3464576.8556 -2807109.6445 296.2550 -36.0598 40.3622 10360594.7898 -3.3709 -3.4430 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 0.095 seconds(file I/O: 0.095 secs), 481.648 MB of memory in use The last velocity output (seq=-2) takes 0.354 seconds(file I/O: 0.264 secs), 481.648 MB of memory in use ==================================================== WallClock: 28.276035 CPUTime: 21.877672 Memory: 481.648438 MB TACC: Shutdown complete. Exiting.