TACC: Starting up job 6245018 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 0.658 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 4 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.008 seconds. Pe 5 physical rank 5 will use MIC device of pe 8 Pe 0 physical rank 0 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 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 6 physical rank 6 will use MIC device of pe 8 Pe 1 physical rank 1 will use MIC device of pe 8 Pe 13 physical rank 13 will use MIC device of pe 8 Pe 11 physical rank 11 will use MIC device of pe 8 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 23 physical rank 9 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 21 physical rank 7 will use MIC device of pe 14 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 25 physical rank 11 will use MIC device of pe 14 Pe 20 physical rank 6 will use MIC device of pe 14 Pe 26 physical rank 12 will use MIC device of pe 14 Pe 18 physical rank 4 will use MIC device of pe 14 Pe 17 physical rank 3 will use MIC device of pe 14 Pe 16 physical rank 2 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 56 c403-903.stampede.tacc.utexas.edu tg455591 Info: Running on 56 processors, 4 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.036453 s Pe 14 physical rank 0 binding to MIC device 0 on c447-301.stampede.tacc.utexas.edu: 240 procs 240 threads Pe 8 physical rank 8 binding to MIC device 0 on c403-903.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: 140.934 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: 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 1450742944 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: 0.00559306 Info: Info: Entering startup at 0.301037 s, 155.637 MB of memory in use Info: Startup phase 0 took 0.00105309 s, 155.652 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00359488 s, 156.035 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: 14 42 Info: OUTPUT PROC LOCATIONS: 28 Info: Startup phase 2 took 0.0441182 s, 157.348 MB of memory in use Info: Startup phase 3 took 0.094825 s, 157.352 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 0.00593138 -0.00304982 -0.00652601 Info: Startup phase 4 took 0.0446489 s, 270.629 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 0.0534949 s, 270.641 MB of memory in use Info: TORUS A SIZE 56 USING 0 14 28 42 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 43 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:50 Info: MIC-HvD-LDB - Automated HvD LDB Setting NumParts { 1, 1, 1 } Info: Startup phase 6 took 0.0206082 s, 280.074 MB of memory in use Info: PME using 54 and 54 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 4 GRID NODES AND 4 TRANS NODES Info: Startup phase 7 took 0.0858748 s, 360.375 MB of memory in use Info: Startup phase 8 took 0.00289512 s, 360.453 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00723505 s, 358.938 MB of memory in use Info: CREATING 44276 COMPUTE OBJECTS Pe 14 hosts 34 local and 0 remote patches for pe 14 Info: Found 713 unique exclusion lists needed 5648 bytes Pe 11 hosts 34 local and 0 remote patches for pe 8 Pe 8 hosts 35 local and 0 remote patches for pe 8 Info: MIC SINGLE OFFLOAD: SET Pe 3 hosts 34 local and 0 remote patches for pe 8 Pe 12 hosts 34 local and 0 remote patches for pe 8 Pe 9 hosts 33 local and 0 remote patches for pe 8 Pe 13 hosts 33 local and 0 remote patches for pe 8 Info: MIC DEVICE THRESHOLD: 2 Info: MIC HOST SPLIT: 50 Info: MIC NUM PARTS SELF P1: 1 Info: MIC NUM PARTS PAIR P1: 1 Info: MIC NUM PARTS PAIR P2: 1 Pe 0 hosts 35 local and 0 remote patches for pe 8 Pe 7 hosts 35 local and 0 remote patches for pe 8 Pe 4 hosts 36 local and 0 remote patches for pe 8 Pe 2 hosts 35 local and 0 remote patches for pe 8 Pe 10 hosts 33 local and 0 remote patches for pe 8 Pe 6 hosts 34 local and 0 remote patches for pe 8 Pe 5 hosts 32 local and 0 remote patches for pe 8 Pe 1 hosts 34 local and 0 remote patches for pe 8 Pe 24 hosts 31 local and 0 remote patches for pe 14 Pe 19 hosts 35 local and 0 remote patches for pe 14 Pe 18 hosts 35 local and 0 remote patches for pe 14 Pe 27 hosts 37 local and 0 remote patches for pe 14 Pe 23 hosts 37 local and 0 remote patches for pe 14 Pe 26 hosts 31 local and 0 remote patches for pe 14 Pe 17 hosts 37 local and 0 remote patches for pe 14 Pe 15 hosts 36 local and 0 remote patches for pe 14 Pe 21 hosts 35 local and 0 remote patches for pe 14 Pe 22 hosts 34 local and 0 remote patches for pe 14 Pe 20 hosts 31 local and 0 remote patches for pe 14 Pe 16 hosts 31 local and 0 remote patches for pe 14 Pe 25 hosts 35 local and 0 remote patches for pe 14 Info: Startup phase 10 took 0.067915 s, 376.156 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 0.00378108 s, 376.512 MB of memory in use Info: Startup phase 12 took 0.00331187 s, 377.59 MB of memory in use Info: Finished startup at 0.734393 s, 377.676 MB of memory in use Pe 14 has 479 local and 0 remote patches and 3843 local and 0 remote computes. Pe 8 has 477 local and 0 remote patches and 3843 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 -4134760.0620 375582.0743 0.0000 0.0000 658309.6755 -2870453.6793 298.1159 -3528763.3548 -2867895.4618 298.1159 2253.1205 2340.9268 10194598.5131 2253.1205 2340.9268 LDB: ============= START OF LOAD BALANCING ============== 12.2288 LDB: ============== END OF LOAD BALANCING =============== 12.2306 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12.2323 LDB: ============= START OF LOAD BALANCING ============== 28.7218 LDB: Largest compute 4247 load 0.140581 is 2.0% of average load 7.093158 LDB: Average compute 0.010224 is 0.1% of average load 7.093158 LDB: Partitioning computes with target load 0.709316 LDB: Increased migratable compute count from 26364 to 26364 LDB: Largest unpartitionable compute is 0.023313 LDB: ============== END OF LOAD BALANCING =============== 28.739 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28.78 Info: Initial time: 56 CPUs 0.17276 s/step 0.99977 days/ns 1195.93 MB memory TIMING: 120 CPU: 26.7709, 0.16265/step Wall: 28.4651, 0.173278/step, 0.0519835 hours remaining, 1195.929688 MB of memory in use. ENERGY: 120 39585.8885 107699.2358 81922.9630 5067.1608 -4028672.4615 296218.7809 0.0000 0.0000 641927.2925 -2856251.1400 290.6971 -3498178.4325 -2853700.8277 289.8943 -65.9128 11.9738 10351125.3052 -7.0453 -6.1022 LDB: ============= START OF LOAD BALANCING ============== 32.9073 LDB: ============== END OF LOAD BALANCING =============== 32.9078 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32.9095 LDB: ============= START OF LOAD BALANCING ============== 49.2776 LDB: Largest compute 4390 load 0.142574 is 2.0% of average load 7.064985 LDB: Average compute 0.010201 is 0.1% of average load 7.064985 LDB: TIME 49.2942 LOAD: AVG 7.06498 MAX 16.3615 PROXIES: TOTAL 3812 MAXPE 72 MAXPATCH 5 None MEM: 1228.25 MB LDB: TIME 49.3105 LOAD: AVG 7.06498 MAX 9.3469 PROXIES: TOTAL 4595 MAXPE 151 MAXPATCH 6 TorusLB MEM: 1228.27 MB LDB: ============== END OF LOAD BALANCING =============== 49.3396 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49.3842 Info: Initial time: 56 CPUs 0.169614 s/step 0.98156 days/ns 1242.83 MB memory TIMING: 240 CPU: 46.008, 0.160309/step Wall: 48.928, 0.170524/step, 0.0454731 hours remaining, 1242.828125 MB of memory in use. ENERGY: 240 38959.9377 107556.7318 82054.6565 5186.8920 -4013721.1624 291178.5111 0.0000 0.0000 644106.6584 -2844677.7749 291.6840 -3488784.4333 -2842177.4594 291.3620 -68.7426 6.4523 10347623.9551 0.1815 0.3681 LDB: ============= START OF LOAD BALANCING ============== 61.538 LDB: Largest compute 4182 load 0.174847 is 1.9% of average load 9.075854 LDB: Average compute 0.012804 is 0.1% of average load 9.075854 LDB: TIME 61.5546 LOAD: AVG 9.07585 MAX 11.9196 PROXIES: TOTAL 3812 MAXPE 72 MAXPATCH 5 None MEM: 1349.47 MB LDB: TIME 61.5581 LOAD: AVG 9.07585 MAX 11.9196 PROXIES: TOTAL 4595 MAXPE 151 MAXPATCH 6 RefineTorusLB MEM: 1349.47 MB LDB: TIME 61.7342 LOAD: AVG 9.07585 MAX 11.9196 PROXIES: TOTAL 5060 MAXPE 171 MAXPATCH 8 RefineTorusLB MEM: 1349.47 MB LDB: ============== END OF LOAD BALANCING =============== 61.745 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61.7892 Info: Initial time: 56 CPUs 0.101283 s/step 0.586129 days/ns 1347.84 MB memory TIMING: 360 CPU: 57.6912, 0.0973602/step Wall: 61.3337, 0.103381/step, 0.0241222 hours remaining, 1347.835938 MB of memory in use. ENERGY: 360 39376.3620 107249.5000 81957.0913 5081.4183 -4005180.2369 287947.6550 0.0000 0.0000 646869.8063 -2836698.4041 292.9353 -3483568.2104 -2834131.5565 292.5826 -120.0037 -44.8393 10353968.8998 0.3081 0.3455 LDB: ============= START OF LOAD BALANCING ============== 74.073 LDB: Largest compute 4184 load 0.173878 is 1.9% of average load 9.188237 LDB: Average compute 0.012810 is 0.1% of average load 9.188237 LDB: TIME 74.0896 LOAD: AVG 9.18824 MAX 12.0276 PROXIES: TOTAL 3812 MAXPE 72 MAXPATCH 5 None MEM: 1358.62 MB LDB: TIME 74.0933 LOAD: AVG 9.18824 MAX 12.0276 PROXIES: TOTAL 5060 MAXPE 171 MAXPATCH 8 RefineTorusLB MEM: 1358.62 MB LDB: TIME 74.1134 LOAD: AVG 9.18824 MAX 12.0276 PROXIES: TOTAL 5057 MAXPE 167 MAXPATCH 8 RefineTorusLB MEM: 1358.62 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 74.1158 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74.1582 Info: Benchmark time: 56 CPUs 0.102856 s/step 0.595229 days/ns 1362.8 MB memory TIMING: 480 CPU: 69.4994, 0.0984017/step Wall: 73.762, 0.103569/step, 0.0207139 hours remaining, 1362.804688 MB of memory in use. ENERGY: 480 39162.1294 106943.5705 81922.3969 5102.1580 -3999644.5203 286904.6355 0.0000 0.0000 648395.1683 -2831214.4617 293.6261 -3479609.6300 -2828599.8045 293.2214 -60.8413 15.2211 10354319.0841 0.5790 0.5013 Info: Benchmark time: 56 CPUs 0.101947 s/step 0.589969 days/ns 1396.58 MB memory TIMING: 600 CPU: 81.1297, 0.0969186/step Wall: 85.9958, 0.101948/step, 0.0169913 hours remaining, 1396.578125 MB of memory in use. ENERGY: 600 39443.3333 107241.7653 81919.2660 5109.5555 -3993623.9527 285734.7465 0.0000 0.0000 648644.4282 -2825530.8578 293.7390 -3474175.2860 -2822925.7868 294.0808 -73.3268 1.9111 10353948.3063 2.6210 2.6193 Info: Benchmark time: 56 CPUs 0.102088 s/step 0.590789 days/ns 1379.03 MB memory TIMING: 720 CPU: 92.7809, 0.0970936/step Wall: 98.2466, 0.10209/step, 0.013612 hours remaining, 1379.027344 MB of memory in use. ENERGY: 720 39213.3794 107474.4386 82102.7556 5051.6701 -3990962.2865 285425.2340 0.0000 0.0000 650278.2824 -2821416.5264 294.4789 -3471694.8089 -2818893.6146 294.5421 -46.3679 29.5047 10354344.0205 2.1744 2.1381 Info: Benchmark time: 56 CPUs 0.102326 s/step 0.592165 days/ns 1390.46 MB memory TIMING: 840 CPU: 104.435, 0.0971186/step Wall: 110.526, 0.102328/step, 0.0102328 hours remaining, 1390.457031 MB of memory in use. ENERGY: 840 39368.1945 107119.7551 82038.4767 5115.1212 -3987668.1222 283061.2133 0.0000 0.0000 653341.9441 -2817623.4174 295.8662 -3470965.3615 -2815078.6446 295.2539 -108.4179 -30.5724 10357269.6684 0.0138 -0.0326 Info: Benchmark time: 56 CPUs 0.102721 s/step 0.594451 days/ns 1372.82 MB memory TIMING: 960 CPU: 116.145, 0.0975852/step Wall: 122.853, 0.102723/step, 0.00684818 hours remaining, 1372.820312 MB of memory in use. ENERGY: 960 39158.8207 107218.1784 82182.9592 5112.4870 -3984295.9354 283377.9255 0.0000 0.0000 652775.7976 -2814469.7668 295.6099 -3467245.5644 -2811860.3963 295.7618 -94.3824 -17.9867 10366043.8359 -0.1300 -0.1326 Info: Benchmark time: 56 CPUs 0.102204 s/step 0.591457 days/ns 1389.39 MB memory TIMING: 1080 CPU: 127.788, 0.0970186/step Wall: 135.117, 0.102205/step, 0.00340684 hours remaining, 1389.386719 MB of memory in use. ENERGY: 1080 39083.4091 107718.6383 82120.1524 5197.7602 -3983164.2061 282722.3011 0.0000 0.0000 653723.0303 -2812598.9147 296.0388 -3466321.9450 -2810035.0616 296.0054 -45.7308 30.4680 10364871.3578 2.3728 2.3034 TIMING: 1200 CPU: 139.3, 0.0959354/step Wall: 147.271, 0.101284/step, 0 hours remaining, 1405.398438 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 39180.7199 107337.6129 82072.8267 5142.1576 -3980237.4685 281699.7329 0.0000 0.0000 654234.2627 -2810570.1559 296.2703 -3464804.4186 -2807986.3724 296.2656 -123.6564 -49.7831 10368077.9838 -2.6787 -2.7172 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 0.084 seconds(file I/O: 0.083 secs), 1417.316 MB of memory in use The last velocity output (seq=-2) takes 0.234 seconds(file I/O: 0.156 secs), 1417.316 MB of memory in use ==================================================== WallClock: 148.228058 CPUTime: 139.966721 Memory: 1417.316406 MB TACC: Shutdown complete. Exiting.