TACC: Starting up job 6245020 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 0.756 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 16 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.008 seconds. Pe 6 physical rank 6 will use MIC device of pe 8 Pe 2 physical rank 2 will use MIC device of pe 8 Pe 13 physical rank 13 will use MIC device of pe 8 Pe 1 physical rank 1 will use MIC device of pe 8 Pe 10 physical rank 10 will use MIC device of pe 8 Pe 7 physical rank 7 will use MIC device of pe 8 Pe 4 physical rank 4 will use MIC device of pe 8 Pe 3 physical rank 3 will use MIC device of pe 8 Pe 12 physical rank 12 will use MIC device of pe 8 Pe 9 physical rank 9 will use MIC device of pe 8 Pe 0 physical rank 0 will use MIC device of pe 8 Pe 11 physical rank 11 will use MIC device of pe 8 Pe 5 physical rank 5 will use MIC device of pe 8 Pe 21 physical rank 7 will use MIC device of pe 14 Pe 26 physical rank 12 will use MIC device of pe 14 Pe 16 physical rank 2 will use MIC device of pe 14 Pe 22 physical rank 8 will use MIC device of pe 14 Pe 23 physical rank 9 will use MIC device of pe 14 Pe 24 physical rank 10 will use MIC device of pe 14 Pe 18 physical rank 4 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 17 physical rank 3 will use MIC device of pe 14 Pe 27 physical rank 13 will use MIC device of pe 14 Pe 15 physical rank 1 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 224 c451-601.stampede.tacc.utexas.edu tg455591 Info: Running on 224 processors, 16 nodes, 16 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.037221 s Pe 8 physical rank 8 binding to MIC device 0 on c451-601.stampede.tacc.utexas.edu: 240 procs 240 threads Pe 14 physical rank 0 binding to MIC device 0 on c452-003.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: 142.562 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: 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 1450742682 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: 0.00566792 Info: Info: Entering startup at 0.283076 s, 157.211 MB of memory in use Info: Startup phase 0 took 0.027401 s, 157.23 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00531602 s, 157.617 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: 56 168 Info: OUTPUT PROC LOCATIONS: 112 Info: Startup phase 2 took 0.0431819 s, 159.078 MB of memory in use Info: Startup phase 3 took 0.0953801 s, 159.082 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 0.00950168 -0.00548112 0.00562462 Info: Startup phase 4 took 0.0343909 s, 272.398 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 0.0539742 s, 272.406 MB of memory in use Info: TORUS A SIZE 224 USING 0 14 28 42 56 70 84 98 112 126 140 154 168 182 196 210 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 211 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:47 Info: MIC-HvD-LDB - Automated HvD LDB Setting NumParts { 3, 3, 1 } Info: Startup phase 6 took 0.0310349 s, 281.938 MB of memory in use Info: PME using 108 and 108 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 5 7 9 11 13 15 17 19 21 ... Info: PME TRANS LOCATIONS: 1 2 4 6 8 10 12 14 16 18 ... Info: PME USING 16 GRID NODES AND 16 TRANS NODES Info: Startup phase 7 took 0.0615089 s, 306.441 MB of memory in use Info: Startup phase 8 took 0.00187397 s, 306.504 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00566602 s, 306.613 MB of memory in use Info: CREATING 45279 COMPUTE OBJECTS Pe 14 hosts 9 local and 0 remote patches for pe 14 Info: Found 713 unique exclusion lists needed 5648 bytes Pe 17 hosts 10 local and 0 remote patches for pe 14 Pe 18 hosts 8 local and 0 remote patches for pe 14 Pe 16 hosts 10 local and 0 remote patches for pe 14 Pe 23 hosts 10 local and 0 remote patches for pe 14 Pe 24 hosts 9 local and 0 remote patches for pe 14 Pe 19 hosts 10 local and 0 remote patches for pe 14 Pe 22 hosts 9 local and 0 remote patches for pe 14 Pe 15 hosts 9 local and 0 remote patches for pe 14 Pe 21 hosts 8 local and 0 remote patches for pe 14 Pe 20 hosts 8 local and 0 remote patches for pe 14 Pe 25 hosts 10 local and 0 remote patches for pe 14 Pe 26 hosts 9 local and 0 remote patches for pe 14 Pe 27 hosts 8 local and 0 remote patches for pe 14 Pe 4 hosts 9 local and 0 remote patches for pe 8 Pe 1 hosts 10 local and 0 remote patches for pe 8 Pe 2 hosts 10 local and 0 remote patches for pe 8 Pe 7 hosts 10 local and 0 remote patches for pe 8 Pe 12 hosts 7 local and 0 remote patches for pe 8 Pe 6 hosts 10 local and 0 remote patches for pe 8 Pe 3 hosts 10 local and 0 remote patches for pe 8 Pe 5 hosts 7 local and 0 remote patches for pe 8 Pe 11 hosts 10 local and 0 remote patches for pe 8 Pe 13 hosts 10 local and 0 remote patches for pe 8 Pe 8 hosts 10 local and 0 remote patches for pe 8 Pe 9 hosts 10 local and 0 remote patches for pe 8 Pe 10 hosts 10 local and 0 remote patches for pe 8 Info: Startup phase 10 took 0.023541 s, 323.297 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 0.00349498 s, 323.398 MB of memory in use Info: Startup phase 12 took 0.000264168 s, 323.426 MB of memory in use Info: Finished startup at 0.670104 s, 323.504 MB of memory in use Pe 14 has 127 local and 0 remote patches and 1461 local and 0 remote computes. Pe 8 has 123 local and 0 remote patches and 1369 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 -4134760.2407 375582.0977 0.0000 0.0000 658511.6815 -2870251.8287 298.2074 -3528763.5102 -2867693.5811 298.2074 2253.1756 2340.9557 10194598.5131 2253.1756 2340.9557 LDB: ============= START OF LOAD BALANCING ============== 4.57924 LDB: ============== END OF LOAD BALANCING =============== 4.5812 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.58305 LDB: ============= START OF LOAD BALANCING ============== 9.80715 LDB: Largest compute 3354 load 0.142987 is 7.2% of average load 1.998672 LDB: Average compute 0.010073 is 0.5% of average load 1.998672 LDB: Partitioning computes with target load 0.199867 LDB: Increased migratable compute count from 27289 to 27289 LDB: Largest unpartitionable compute is 0.023062 LDB: ============== END OF LOAD BALANCING =============== 9.82914 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9.88373 Info: Initial time: 224 CPUs 0.0544709 s/step 0.315225 days/ns 520.453 MB memory TIMING: 120 CPU: 8.32574, 0.0476178/step Wall: 9.36334, 0.0551441/step, 0.0165432 hours remaining, 520.453125 MB of memory in use. ENERGY: 120 39074.3406 107509.0728 81851.7921 5076.4185 -4028844.2239 297815.6143 0.0000 0.0000 641518.3439 -2855998.6417 290.5119 -3497516.9855 -2853558.8644 290.0715 38.4337 114.6869 10346929.9150 -2.7901 -1.8762 LDB: ============= START OF LOAD BALANCING ============== 11.1887 LDB: ============== END OF LOAD BALANCING =============== 11.1892 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11.1911 LDB: ============= START OF LOAD BALANCING ============== 16.3194 LDB: Largest compute 3354 load 0.143172 is 7.2% of average load 1.991412 LDB: Average compute 0.010039 is 0.5% of average load 1.991412 LDB: TIME 16.341 LOAD: AVG 1.99141 MAX 5.1158 PROXIES: TOTAL 6467 MAXPE 35 MAXPATCH 8 None MEM: 547.352 MB LDB: TIME 16.3621 LOAD: AVG 1.99141 MAX 2.77882 PROXIES: TOTAL 7578 MAXPE 64 MAXPATCH 11 TorusLB MEM: 547.367 MB LDB: ============== END OF LOAD BALANCING =============== 16.4133 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.4711 Info: Initial time: 224 CPUs 0.0534527 s/step 0.309333 days/ns 554.996 MB memory TIMING: 240 CPU: 13.9859, 0.0471678/step Wall: 15.9322, 0.0547403/step, 0.0145974 hours remaining, 554.996094 MB of memory in use. ENERGY: 240 39218.1162 107567.7195 82020.5113 5023.4160 -4016131.4709 292645.9089 0.0000 0.0000 645437.0428 -2844218.7562 292.2865 -3489655.7990 -2841760.6268 291.4749 -1.4096 75.1810 10344754.3780 0.8280 0.8871 LDB: ============= START OF LOAD BALANCING ============== 20.8592 LDB: Largest compute 3354 load 0.186343 is 7.2% of average load 2.604271 LDB: Average compute 0.012625 is 0.5% of average load 2.604271 LDB: TIME 20.8794 LOAD: AVG 2.60427 MAX 3.54288 PROXIES: TOTAL 6467 MAXPE 35 MAXPATCH 8 None MEM: 591.152 MB LDB: TIME 20.8837 LOAD: AVG 2.60427 MAX 3.54288 PROXIES: TOTAL 7578 MAXPE 64 MAXPATCH 11 RefineTorusLB MEM: 591.152 MB LDB: TIME 20.9894 LOAD: AVG 2.60427 MAX 3.54288 PROXIES: TOTAL 8211 MAXPE 93 MAXPATCH 12 RefineTorusLB MEM: 591.152 MB LDB: ============== END OF LOAD BALANCING =============== 21.0058 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21.0616 Info: Initial time: 224 CPUs 0.0364857 s/step 0.211144 days/ns 606.938 MB memory TIMING: 360 CPU: 17.5253, 0.0294955/step Wall: 20.5131, 0.0381747/step, 0.00890743 hours remaining, 606.937500 MB of memory in use. ENERGY: 360 39212.9890 107449.5741 82125.3733 5188.8668 -4005130.7973 287996.1598 0.0000 0.0000 647332.7984 -2835825.0358 293.1450 -3483157.8342 -2833258.9414 292.6236 -110.0454 -36.1742 10346397.7579 1.9771 1.9579 LDB: ============= START OF LOAD BALANCING ============== 25.4639 LDB: Largest compute 3354 load 0.191432 is 7.2% of average load 2.647779 LDB: Average compute 0.012643 is 0.5% of average load 2.647779 LDB: TIME 25.4843 LOAD: AVG 2.64778 MAX 3.56462 PROXIES: TOTAL 6467 MAXPE 35 MAXPATCH 8 None MEM: 637.82 MB LDB: TIME 25.489 LOAD: AVG 2.64778 MAX 3.56462 PROXIES: TOTAL 8211 MAXPE 93 MAXPATCH 12 RefineTorusLB MEM: 637.82 MB LDB: TIME 25.5323 LOAD: AVG 2.64778 MAX 3.56462 PROXIES: TOTAL 8245 MAXPE 86 MAXPATCH 12 RefineTorusLB MEM: 637.82 MB LDB: ============== END OF LOAD BALANCING =============== 25.5368 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.5915 Info: Benchmark time: 224 CPUs 0.036675 s/step 0.21224 days/ns 639.02 MB memory TIMING: 480 CPU: 20.9158, 0.028254/step Wall: 25.042, 0.0377406/step, 0.00754812 hours remaining, 639.019531 MB of memory in use. ENERGY: 480 39247.5215 107086.6404 82236.5095 5126.5377 -3999801.0031 287094.8728 0.0000 0.0000 650494.5722 -2828514.3491 294.5768 -3479008.9213 -2825863.2289 293.6004 -47.4235 27.4311 10344907.7631 -0.0953 -0.2303 Info: Benchmark time: 224 CPUs 0.03661 s/step 0.211864 days/ns 651.891 MB memory TIMING: 600 CPU: 24.1963, 0.0273375/step Wall: 29.4354, 0.0366116/step, 0.00610193 hours remaining, 651.890625 MB of memory in use. ENERGY: 600 39035.4607 107639.1539 81880.8607 5069.3815 -3992654.4744 285004.2489 0.0000 0.0000 650852.0455 -2823173.3231 294.7387 -3474025.3685 -2820581.1958 294.4707 -51.7702 22.1462 10352872.4493 -1.0036 -1.0855 Info: Benchmark time: 224 CPUs 0.0369973 s/step 0.214104 days/ns 666.422 MB memory TIMING: 720 CPU: 27.5418, 0.0278791/step Wall: 33.8752, 0.0369988/step, 0.00493317 hours remaining, 666.421875 MB of memory in use. ENERGY: 720 38934.0520 107483.7318 82293.9354 5111.5346 -3987489.8248 283264.6412 0.0000 0.0000 651219.2556 -2819182.6743 294.9050 -3470401.9299 -2816591.2117 295.0374 -46.6976 29.5370 10355926.7371 0.3301 0.3218 Info: Benchmark time: 224 CPUs 0.0366952 s/step 0.212357 days/ns 670.852 MB memory TIMING: 840 CPU: 30.8383, 0.0274708/step Wall: 38.2789, 0.0366968/step, 0.00366968 hours remaining, 670.851562 MB of memory in use. ENERGY: 840 39101.1236 107413.7354 82330.6738 5037.5868 -3985095.1815 282176.3067 0.0000 0.0000 653767.7077 -2815268.0476 296.0590 -3469035.7553 -2812633.1562 295.5619 -43.9408 29.1807 10354017.6565 2.2772 2.2754 Info: Benchmark time: 224 CPUs 0.036842 s/step 0.213206 days/ns 676.605 MB memory TIMING: 960 CPU: 34.1428, 0.0275375/step Wall: 42.7001, 0.0368435/step, 0.00245623 hours remaining, 676.605469 MB of memory in use. ENERGY: 960 39235.0201 108060.0330 82031.9188 5086.9289 -3983529.0468 281890.6436 0.0000 0.0000 653837.2874 -2813387.2150 296.0906 -3467224.5024 -2810779.2615 295.7968 -80.0406 -6.5521 10352452.5979 2.3100 2.2619 Info: Benchmark time: 224 CPUs 0.0368195 s/step 0.213076 days/ns 676.922 MB memory TIMING: 1080 CPU: 37.4423, 0.0274958/step Wall: 47.1186, 0.0368212/step, 0.00122737 hours remaining, 676.921875 MB of memory in use. ENERGY: 1080 39018.2025 107575.2700 82152.0509 5212.8644 -3981380.6057 282647.1829 0.0000 0.0000 653762.9249 -2811012.1102 296.0569 -3464775.0351 -2808505.3318 296.1619 -20.9016 53.3800 10361716.3664 3.7823 3.8281 TIMING: 1200 CPU: 40.6968, 0.0271209/step Wall: 51.4897, 0.0364256/step, 0 hours remaining, 678.808594 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 39170.2362 107402.7626 81972.3950 5056.9398 -3978118.0009 280113.1165 0.0000 0.0000 655125.9344 -2809276.6164 296.6741 -3464402.5508 -2806644.6474 296.3535 -167.3681 -90.2335 10368896.8171 1.4133 1.4959 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 0.077 seconds(file I/O: 0.077 secs), 685.664 MB of memory in use The last velocity output (seq=-2) takes 0.186 seconds(file I/O: 0.114 secs), 685.664 MB of memory in use ==================================================== WallClock: 52.397984 CPUTime: 41.364712 Memory: 685.664062 MB TACC: Shutdown complete. Exiting.