TACC: Starting up job 6245012 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 2.590 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 : 1-15 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 0.024 seconds. Info: Built with CUDA version 6050 Pe 19 physical rank 4 will use CUDA device of pe 15 Pe 26 physical rank 11 will use CUDA device of pe 15 Pe 17 physical rank 2 will use CUDA device of pe 15 Pe 23 physical rank 8 will use CUDA device of pe 15 Pe 21 physical rank 6 will use CUDA device of pe 15 Pe 22 physical rank 7 will use CUDA device of pe 15 Pe 25 physical rank 10 will use CUDA device of pe 15 Pe 18 physical rank 3 will use CUDA device of pe 15 Pe 27 physical rank 12 will use CUDA device of pe 15 Pe 29 physical rank 14 will use CUDA device of pe 15 Pe 28 physical rank 13 will use CUDA device of pe 15 Pe 24 physical rank 9 will use CUDA device of pe 15 Pe 16 physical rank 1 will use CUDA device of pe 15 Pe 20 physical rank 5 will use CUDA device of pe 15 Pe 15 physical rank 0 binding to CUDA device 0 on c442-203.stampede.tacc.utexas.edu: 'Tesla K20m' Mem: 4799MB Rev: 3.5 Pe 0 physical rank 0 will use CUDA device of pe 8 Pe 10 physical rank 10 will use CUDA device of pe 8 Pe 3 physical rank 3 will use CUDA device of pe 8 Pe 12 physical rank 12 will use CUDA device of pe 8 Pe 14 physical rank 14 will use CUDA device of pe 8 Pe 5 physical rank 5 will use CUDA device of pe 8 Pe 9 physical rank 9 will use CUDA device of pe 8 Pe 7 physical rank 7 will use CUDA device of pe 8 Pe 13 physical rank 13 will use CUDA device of pe 8 Pe 11 physical rank 11 will use CUDA device of pe 8 Pe 6 physical rank 6 will use CUDA device of pe 8 Pe 4 physical rank 4 will use CUDA device of pe 8 Pe 2 physical rank 2 will use CUDA device of pe 8 Pe 1 physical rank 1 will use CUDA device of pe 8 Pe 8 physical rank 8 binding to CUDA device 0 on c442-003.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 120 c442-003.stampede.tacc.utexas.edu tg455591 Info: Running on 120 processors, 8 nodes, 8 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.65401 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 149.363 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 1450748121 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: 0.0192389 Info: Info: Entering startup at 2.08908 s, 164.867 MB of memory in use Info: Startup phase 0 took 0.00775099 s, 164.879 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.013133 s, 165.254 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: 30 90 Info: OUTPUT PROC LOCATIONS: 60 Info: Updated CUDA LJ table with 130 x 130 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.224168 s, 243.289 MB of memory in use Info: Startup phase 3 took 0.140059 s, 243.293 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 8.74292e-06 0.0116843 0.00472094 Info: Startup phase 4 took 0.0377681 s, 364.727 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 0.0545321 s, 364.738 MB of memory in use Info: TORUS A SIZE 120 USING 0 15 30 45 60 75 90 105 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 106 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.02281 s, 373.91 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 9 10 11 ... Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 8 9 10 11 ... Info: PME USING 8 GRID NODES AND 8 TRANS NODES Info: Startup phase 7 took 0.125629 s, 409.699 MB of memory in use Info: Startup phase 8 took 0.00513005 s, 409.746 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0167658 s, 409.891 MB of memory in use Info: CREATING 46971 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 333 unique exclusion lists needing 1076 bytes Pe 18 hosts 0 local and 21 remote patches for pe 15 Pe 27 hosts 0 local and 30 remote patches for pe 15 Pe 15 hosts 0 local and 25 remote patches for pe 15 Pe 24 hosts 0 local and 22 remote patches for pe 15 Pe 21 hosts 0 local and 26 remote patches for pe 15 Pe 20 hosts 0 local and 29 remote patches for pe 15 Pe 19 hosts 0 local and 24 remote patches for pe 15 Pe 22 hosts 0 local and 23 remote patches for pe 15 Pe 25 hosts 0 local and 34 remote patches for pe 15 Pe 23 hosts 0 local and 22 remote patches for pe 15 Pe 29 hosts 0 local and 45 remote patches for pe 15 Pe 16 hosts 0 local and 36 remote patches for pe 15 Pe 26 hosts 0 local and 24 remote patches for pe 15 Pe 28 hosts 0 local and 41 remote patches for pe 15 Pe 17 hosts 0 local and 27 remote patches for pe 15 Pe 7 hosts 0 local and 31 remote patches for pe 8 Pe 9 hosts 0 local and 23 remote patches for pe 8 Pe 2 hosts 0 local and 35 remote patches for pe 8 Pe 12 hosts 0 local and 23 remote patches for pe 8 Pe 3 hosts 0 local and 31 remote patches for pe 8 Pe 10 hosts 0 local and 25 remote patches for pe 8 Pe 11 hosts 0 local and 34 remote patches for pe 8 Pe 13 hosts 0 local and 41 remote patches for pe 8 Pe 4 hosts 0 local and 22 remote patches for pe 8 Pe 8 hosts 0 local and 22 remote patches for pe 8 Pe 5 hosts 0 local and 24 remote patches for pe 8 Pe 14 hosts 0 local and 45 remote patches for pe 8 Pe 6 hosts 0 local and 28 remote patches for pe 8 Pe 1 hosts 0 local and 24 remote patches for pe 8 Info: Startup phase 10 took 0.043395 s, 430.199 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 0.00473213 s, 430.355 MB of memory in use Info: Startup phase 12 took 0.000285864 s, 430.363 MB of memory in use Info: Finished startup at 2.78523 s, 430.469 MB of memory in use Pe 15 has 0 local and 429 remote patches and 0 local and 3878 remote computes. Pe 8 has 0 local and 408 remote patches and 0 local and 3626 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 -4134759.2843 375590.1071 0.0000 0.0000 657765.2833 -2870989.2611 297.8693 -3528754.5443 -2868430.9984 297.8693 2250.8747 2338.6566 10194598.5131 2250.8747 2338.6566 LDB: ============= START OF LOAD BALANCING ============== 3.89128 LDB: ============== END OF LOAD BALANCING =============== 3.91365 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.91555 LDB: ============= START OF LOAD BALANCING ============== 7.24268 LDB: Largest compute 42142 load 0.023344 is 1.5% of average load 1.532861 LDB: Average compute 0.002269 is 0.1% of average load 1.532861 LDB: Partitioning computes with target load 0.153286 LDB: Increased migratable compute count from 13182 to 13182 LDB: Largest unpartitionable compute is 0.023344 LDB: ============== END OF LOAD BALANCING =============== 7.27814 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7.33261 Info: Initial time: 120 CPUs 0.0353922 s/step 0.204816 days/ns 752.891 MB memory TIMING: 120 CPU: 3.58446, 0.0281957/step Wall: 4.66961, 0.0363464/step, 0.0109039 hours remaining, 752.890625 MB of memory in use. ENERGY: 120 39371.2189 107704.7890 82133.5715 5182.6210 -4028445.1418 297713.5589 0.0000 0.0000 642202.3574 -2854137.0251 290.8217 -3496339.3825 -2851597.5944 290.1038 23.8122 101.7122 10346297.9263 -4.6686 -3.4980 LDB: ============= START OF LOAD BALANCING ============== 8.16976 LDB: ============== END OF LOAD BALANCING =============== 8.17013 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8.17194 LDB: ============= START OF LOAD BALANCING ============== 11.5104 LDB: Largest compute 42142 load 0.023304 is 1.5% of average load 1.524173 LDB: Average compute 0.002271 is 0.1% of average load 1.524173 LDB: TIME 11.5253 LOAD: AVG 1.52417 MAX 1.98615 PROXIES: TOTAL 4874 MAXPE 45 MAXPATCH 8 None MEM: 765.867 MB LDB: TIME 11.5322 LOAD: AVG 1.52417 MAX 1.77004 PROXIES: TOTAL 4874 MAXPE 45 MAXPATCH 8 TorusLB MEM: 765.879 MB LDB: ============== END OF LOAD BALANCING =============== 11.5658 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11.6178 Info: Initial time: 120 CPUs 0.0348529 s/step 0.201695 days/ns 782.227 MB memory TIMING: 240 CPU: 6.90795, 0.0276958/step Wall: 8.96196, 0.0357696/step, 0.00953855 hours remaining, 782.226562 MB of memory in use. ENERGY: 240 38964.0773 107195.2836 82052.6946 5157.4595 -4013909.8452 291558.5071 0.0000 0.0000 645913.9444 -2843067.8787 292.5025 -3488981.8231 -2840521.2473 291.7143 -13.4995 62.3388 10351650.2896 0.7512 0.9212 LDB: ============= START OF LOAD BALANCING ============== 15.8465 LDB: Largest compute 41664 load 0.029878 is 1.6% of average load 1.924584 LDB: Average compute 0.002861 is 0.1% of average load 1.924584 LDB: TIME 15.8614 LOAD: AVG 1.92458 MAX 2.24501 PROXIES: TOTAL 4874 MAXPE 45 MAXPATCH 8 None MEM: 805.578 MB LDB: TIME 15.8632 LOAD: AVG 1.92458 MAX 2.24501 PROXIES: TOTAL 4874 MAXPE 45 MAXPATCH 8 RefineTorusLB MEM: 805.578 MB LDB: TIME 15.8829 LOAD: AVG 1.92458 MAX 1.96135 PROXIES: TOTAL 5217 MAXPE 80 MAXPATCH 8 RefineTorusLB MEM: 805.578 MB LDB: ============== END OF LOAD BALANCING =============== 15.8948 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.947 Info: Initial time: 120 CPUs 0.0351816 s/step 0.203597 days/ns 813.883 MB memory TIMING: 360 CPU: 10.2754, 0.0280624/step Wall: 13.2846, 0.0360218/step, 0.00840509 hours remaining, 813.882812 MB of memory in use. ENERGY: 360 39468.9488 107497.6955 82001.9320 5191.6052 -4007075.9320 289722.9161 0.0000 0.0000 647383.2028 -2835809.6316 293.1678 -3483192.8344 -2833184.8086 292.7481 -80.5078 -5.9080 10347940.6534 -1.4189 -1.5485 LDB: ============= START OF LOAD BALANCING ============== 20.16 LDB: Largest compute 41010 load 0.029749 is 1.5% of average load 1.952881 LDB: Average compute 0.002865 is 0.1% of average load 1.952881 LDB: TIME 20.1752 LOAD: AVG 1.95288 MAX 2.32912 PROXIES: TOTAL 4874 MAXPE 45 MAXPATCH 8 None MEM: 867.516 MB LDB: TIME 20.177 LOAD: AVG 1.95288 MAX 2.32912 PROXIES: TOTAL 5217 MAXPE 80 MAXPATCH 8 RefineTorusLB MEM: 867.516 MB LDB: TIME 20.196 LOAD: AVG 1.95288 MAX 1.99018 PROXIES: TOTAL 5193 MAXPE 65 MAXPATCH 8 RefineTorusLB MEM: 867.516 MB LDB: ============== END OF LOAD BALANCING =============== 20.2031 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20.2555 Info: Benchmark time: 120 CPUs 0.0351439 s/step 0.203379 days/ns 867.582 MB memory TIMING: 480 CPU: 13.9319, 0.0304704/step Wall: 17.5976, 0.0359423/step, 0.00718845 hours remaining, 867.582031 MB of memory in use. ENERGY: 480 39193.4272 107342.0410 82273.8327 5037.4813 -3998955.1508 287396.2349 0.0000 0.0000 648983.4761 -2828728.6576 293.8925 -3477712.1337 -2826187.1614 293.7415 -61.3908 14.0302 10353179.7589 -0.9550 -0.9266 Info: Benchmark time: 120 CPUs 0.0349965 s/step 0.202526 days/ns 890.996 MB memory TIMING: 600 CPU: 17.3764, 0.028704/step Wall: 21.7974, 0.0349981/step, 0.00583302 hours remaining, 890.996094 MB of memory in use. ENERGY: 600 39206.6631 107514.5068 82253.7933 5112.7919 -3993048.2477 285633.2715 0.0000 0.0000 649677.1688 -2823650.0524 294.2066 -3473327.2212 -2821141.9697 294.2006 -42.0082 32.0004 10353556.6985 3.1238 3.1224 Info: Benchmark time: 120 CPUs 0.0351851 s/step 0.203617 days/ns 901.5 MB memory TIMING: 720 CPU: 20.8468, 0.0289206/step Wall: 26.0198, 0.0351866/step, 0.00469155 hours remaining, 901.500000 MB of memory in use. ENERGY: 720 39160.5369 107584.2758 82014.2545 5160.8312 -3989859.2559 284577.3649 0.0000 0.0000 651631.4525 -2819730.5403 295.0916 -3471361.9927 -2817191.5159 294.8070 -63.8290 11.3764 10358905.8643 -1.4189 -1.5126 Info: Benchmark time: 120 CPUs 0.0351282 s/step 0.203288 days/ns 931.766 MB memory TIMING: 840 CPU: 24.3213, 0.0289539/step Wall: 30.2354, 0.0351294/step, 0.00351294 hours remaining, 931.765625 MB of memory in use. ENERGY: 840 39346.6486 107214.7966 82006.3189 5141.1328 -3987266.3294 284820.1031 0.0000 0.0000 651859.6023 -2816877.7269 295.1950 -3468737.3292 -2814368.7161 295.4387 -14.9272 60.8854 10356136.3789 2.5284 2.5950 Info: Benchmark time: 120 CPUs 0.0351478 s/step 0.203402 days/ns 941.887 MB memory TIMING: 960 CPU: 27.8168, 0.0291289/step Wall: 34.4533, 0.0351494/step, 0.0023433 hours remaining, 941.886719 MB of memory in use. ENERGY: 960 39215.2038 107658.9192 82002.4652 5180.5654 -3984455.5042 283908.8117 0.0000 0.0000 653480.1639 -2813009.3751 295.9288 -3466489.5390 -2810460.3753 295.6594 -49.2690 24.9485 10361593.4672 0.7362 0.6347 Info: Benchmark time: 120 CPUs 0.0354012 s/step 0.204868 days/ns 964.969 MB memory TIMING: 1080 CPU: 31.3522, 0.0294622/step Wall: 38.7016, 0.0354026/step, 0.00118009 hours remaining, 964.968750 MB of memory in use. ENERGY: 1080 39154.6137 107315.1591 82121.2273 5166.2387 -3981701.3201 282835.1067 0.0000 0.0000 653161.3655 -2811947.6092 295.7845 -3465108.9747 -2809323.1145 295.9759 -29.1642 48.2510 10367959.1888 4.2904 4.1694 TIMING: 1200 CPU: 34.8407, 0.0290706/step Wall: 42.9088, 0.0350603/step, 0 hours remaining, 977.097656 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 39440.7947 107771.2786 82037.6644 5179.1616 -3981106.2208 282378.7353 0.0000 0.0000 653577.7866 -2810720.7996 295.9730 -3464298.5863 -2808214.2464 296.1730 -97.0022 -21.4997 10369341.8557 2.1869 2.2671 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 0.074 seconds(file I/O: 0.073 secs), 985.793 MB of memory in use The last velocity output (seq=-2) takes 0.232 seconds(file I/O: 0.164 secs), 985.793 MB of memory in use ==================================================== WallClock: 45.933548 CPUTime: 35.787560 Memory: 985.792969 MB