TACC: Starting up job 6244939 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 0.878 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 1 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.008 seconds. Pe 12 physical rank 12 will use MIC device of pe 8 Pe 2 physical rank 2 will use MIC device of pe 8 Pe 3 physical rank 3 will use MIC device of pe 8 Pe 7 physical rank 7 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 5 physical rank 5 will use MIC device of pe 8 Pe 9 physical rank 9 will use MIC device of pe 8 Pe 4 physical rank 4 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 1 physical rank 1 will use MIC device of pe 8 Pe 0 physical rank 0 will use MIC device of pe 8 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 14 c558-201.stampede.tacc.utexas.edu tg455591 Info: Running on 14 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.02507 s Pe 8 physical rank 8 binding to MIC device 0 on c558-201.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: 103.121 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 1450737042 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: 0.010952 Info: Info: Entering startup at 0.324382 s, 117.742 MB of memory in use Info: Startup phase 0 took 0.000861883 s, 117.758 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00201106 s, 117.875 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: 4 12 Info: OUTPUT PROC LOCATIONS: 8 Info: Startup phase 2 took 0.0733111 s, 265.402 MB of memory in use Info: Startup phase 3 took 0.190282 s, 265.672 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 -0.00965739 -0.00629889 0.00167053 Info: Startup phase 4 took 0.0646811 s, 378.586 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 0.101526 s, 384.816 MB of memory in use Info: TORUS A SIZE 14 USING 0 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 1 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:51 Info: MIC-HvD-LDB - Automated HvD LDB Setting NumParts { 1, 1, 1 } Info: Startup phase 6 took 0.024859 s, 394.219 MB of memory in use Info: PME using 14 and 14 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 2 3 4 5 6 7 8 9 ... Info: PME TRANS LOCATIONS: 0 1 2 3 4 5 6 7 8 9 ... Info: PME USING 1 GRID NODES AND 1 TRANS NODES Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 7 took 0.289101 s, 559.336 MB of memory in use Info: Startup phase 8 took 0.00974703 s, 560.168 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.012449 s, 550.965 MB of memory in use Info: CREATING 44024 COMPUTE OBJECTS Info: Found 713 unique exclusion lists needed 5648 bytes Info: MIC SINGLE OFFLOAD: SET Info: MIC DEVICE THRESHOLD: 2 Info: MIC HOST SPLIT: 51 Pe 12 hosts 119 local and 0 remote patches for pe 8 Info: MIC NUM PARTS SELF P1: 1 Info: MIC NUM PARTS PAIR P1: 1 Info: MIC NUM PARTS PAIR P2: 1 Pe 4 hosts 121 local and 0 remote patches for pe 8 Pe 8 hosts 121 local and 0 remote patches for pe 8 Pe 0 hosts 121 local and 0 remote patches for pe 8 Pe 6 hosts 120 local and 0 remote patches for pe 8 Pe 10 hosts 121 local and 0 remote patches for pe 8 Pe 5 hosts 116 local and 0 remote patches for pe 8 Pe 2 hosts 121 local and 0 remote patches for pe 8 Pe 11 hosts 116 local and 0 remote patches for pe 8 Pe 1 hosts 118 local and 0 remote patches for pe 8 Pe 9 hosts 114 local and 0 remote patches for pe 8 Pe 7 hosts 116 local and 0 remote patches for pe 8 Pe 3 hosts 117 local and 0 remote patches for pe 8 Pe 13 hosts 117 local and 0 remote patches for pe 8 Info: useSync: 0 useProxySync: 0 Info: Startup phase 10 took 0.194662 s, 647.445 MB of memory in use Info: Startup phase 11 took 0.000701904 s, 647.445 MB of memory in use Info: Startup phase 12 took 0.0157712 s, 654.98 MB of memory in use Info: Finished startup at 1.30435 s, 655.051 MB of memory in use Pe 8 has 1658 local and 0 remote patches and 15686 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 -4134759.8620 375582.0950 0.0000 0.0000 657945.9062 -2870817.2278 297.9511 -3528763.1341 -2868259.1487 297.9511 2252.4269 2340.3026 10194598.5131 2252.4269 2340.3026 LDB: ============= START OF LOAD BALANCING ============== 45.1181 LDB: ============== END OF LOAD BALANCING =============== 45.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45.1213 LDB: ============= START OF LOAD BALANCING ============== 100.688 LDB: Largest compute 4010 load 0.143408 is 0.5% of average load 29.681358 LDB: Average compute 0.011580 is 0.0% of average load 29.681358 LDB: Partitioning computes with target load 2.968136 LDB: Increased migratable compute count from 26057 to 26057 LDB: Largest unpartitionable compute is 0.023673 LDB: ============== END OF LOAD BALANCING =============== 100.705 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100.71 Info: Initial time: 14 CPUs 0.582089 s/step 3.36857 days/ns 2872.24 MB memory TIMING: 120 CPU: 98.2931, 0.572671/step Wall: 100.676, 0.582303/step, 0.174691 hours remaining, 2872.242188 MB of memory in use. ENERGY: 120 39417.9368 107654.1587 81653.9748 5016.6135 -4026879.1502 295989.9067 0.0000 0.0000 641754.1255 -2855392.4343 290.6187 -3497146.5598 -2852876.6182 290.0000 -41.2653 35.2657 10353774.9468 0.4641 1.4428 LDB: ============= START OF LOAD BALANCING ============== 114.613 LDB: ============== END OF LOAD BALANCING =============== 114.613 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 114.615 LDB: ============= START OF LOAD BALANCING ============== 169.769 LDB: Largest compute 3970 load 0.149345 is 0.5% of average load 29.562909 LDB: Average compute 0.011549 is 0.0% of average load 29.562909 LDB: TIME 169.784 LOAD: AVG 29.5629 MAX 55.1519 PROXIES: TOTAL 2249 MAXPE 188 MAXPATCH 3 None MEM: 2961.66 MB LDB: TIME 169.798 LOAD: AVG 29.5629 MAX 34.58 PROXIES: TOTAL 2489 MAXPE 240 MAXPATCH 4 TorusLB MEM: 2961.68 MB LDB: ============== END OF LOAD BALANCING =============== 169.809 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 169.824 Info: Initial time: 14 CPUs 0.572152 s/step 3.31107 days/ns 3019.75 MB memory TIMING: 240 CPU: 165.945, 0.563764/step Wall: 169.391, 0.572629/step, 0.152701 hours remaining, 3019.753906 MB of memory in use. ENERGY: 240 39166.3080 107146.2349 81851.8964 5171.2631 -4014379.4486 291951.1476 0.0000 0.0000 644164.5455 -2844928.0530 291.7102 -3489092.5985 -2842397.3533 291.4182 -19.3717 57.5796 10345862.8687 -4.6343 -4.4380 LDB: ============= START OF LOAD BALANCING ============== 213.457 LDB: Largest compute 3970 load 0.184668 is 0.5% of average load 37.176769 LDB: Average compute 0.014477 is 0.0% of average load 37.176769 LDB: TIME 213.473 LOAD: AVG 37.1768 MAX 43.4552 PROXIES: TOTAL 2249 MAXPE 188 MAXPATCH 3 None MEM: 3379.99 MB LDB: TIME 213.476 LOAD: AVG 37.1768 MAX 43.4552 PROXIES: TOTAL 2489 MAXPE 240 MAXPATCH 4 RefineTorusLB MEM: 3379.99 MB LDB: TIME 213.746 LOAD: AVG 37.1768 MAX 42.6702 PROXIES: TOTAL 2643 MAXPE 243 MAXPATCH 5 RefineTorusLB MEM: 3379.99 MB LDB: ============== END OF LOAD BALANCING =============== 213.751 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 213.757 Info: Initial time: 14 CPUs 0.36336 s/step 2.10278 days/ns 3373.64 MB memory TIMING: 360 CPU: 209.315, 0.36142/step Wall: 213.295, 0.365862/step, 0.0853678 hours remaining, 3373.636719 MB of memory in use. ENERGY: 360 38851.3608 107243.7551 81986.2779 5121.3114 -4005792.7283 288279.3431 0.0000 0.0000 646456.1119 -2837854.5680 292.7480 -3484310.6800 -2835398.9179 292.5280 -81.8737 -5.4364 10350721.5840 -0.3274 -0.4054 LDB: ============= START OF LOAD BALANCING ============== 256.512 LDB: Largest compute 4012 load 0.184833 is 0.5% of average load 37.284857 LDB: Average compute 0.014478 is 0.0% of average load 37.284857 LDB: TIME 256.527 LOAD: AVG 37.2849 MAX 42.7517 PROXIES: TOTAL 2249 MAXPE 188 MAXPATCH 3 None MEM: 3410.71 MB LDB: TIME 256.53 LOAD: AVG 37.2849 MAX 42.7517 PROXIES: TOTAL 2643 MAXPE 243 MAXPATCH 5 RefineTorusLB MEM: 3410.71 MB LDB: TIME 256.567 LOAD: AVG 37.2849 MAX 42.7517 PROXIES: TOTAL 2641 MAXPE 242 MAXPATCH 5 RefineTorusLB MEM: 3410.71 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 256.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 256.574 Info: Benchmark time: 14 CPUs 0.356293 s/step 2.06188 days/ns 3414.77 MB memory TIMING: 480 CPU: 251.94, 0.355204/step Wall: 256.113, 0.356818/step, 0.0713636 hours remaining, 3414.765625 MB of memory in use. ENERGY: 480 38986.5587 107233.8424 81898.4103 5131.5081 -4003287.4493 289157.8666 0.0000 0.0000 649871.6290 -2831007.6342 294.2947 -3480879.2633 -2828423.0256 293.2125 -23.1806 51.7453 10350142.7855 2.2213 2.3312 Info: Benchmark time: 14 CPUs 0.356196 s/step 2.06132 days/ns 3417.34 MB memory TIMING: 600 CPU: 294.493, 0.354613/step Wall: 298.857, 0.356198/step, 0.0593663 hours remaining, 3417.343750 MB of memory in use. ENERGY: 600 38893.7565 107976.7607 81750.2171 5081.2664 -3996106.2923 285938.9226 0.0000 0.0000 650290.4486 -2826174.9204 294.4844 -3476465.3690 -2823682.8249 294.1188 -43.3364 32.0564 10352626.3736 -1.5350 -1.5892 Info: Benchmark time: 14 CPUs 0.356119 s/step 2.06088 days/ns 3422.26 MB memory TIMING: 720 CPU: 337.046, 0.354604/step Wall: 341.591, 0.356122/step, 0.0474829 hours remaining, 3422.261719 MB of memory in use. ENERGY: 720 39119.1994 107349.6902 82073.2868 5115.1777 -3989984.1266 283974.7608 0.0000 0.0000 650823.1007 -2821528.9109 294.7256 -3472352.0117 -2818973.9696 294.6636 -76.3775 -1.2508 10353205.3636 -3.3945 -3.4118 Info: Benchmark time: 14 CPUs 0.356197 s/step 2.06132 days/ns 3413.71 MB memory TIMING: 840 CPU: 379.602, 0.354638/step Wall: 384.335, 0.356199/step, 0.0356199 hours remaining, 3413.710938 MB of memory in use. ENERGY: 840 38932.4542 107291.9711 81976.7077 5156.8852 -3986004.5992 283237.8683 0.0000 0.0000 651179.7945 -2818228.9182 294.8871 -3469408.7127 -2815725.7163 295.0866 -67.0700 10.9419 10352872.7948 4.5653 4.5674 Info: Benchmark time: 14 CPUs 0.356335 s/step 2.06212 days/ns 3422.36 MB memory TIMING: 960 CPU: 422.174, 0.354763/step Wall: 427.096, 0.356337/step, 0.0237558 hours remaining, 3422.363281 MB of memory in use. ENERGY: 960 39174.7020 107669.9009 82011.9373 5146.6271 -3984307.6036 283205.5784 0.0000 0.0000 653634.9754 -2813463.8826 295.9989 -3467098.8580 -2810866.9009 295.5955 -42.9915 31.0872 10358203.5492 1.0093 0.9476 Info: Benchmark time: 14 CPUs 0.356174 s/step 2.06119 days/ns 3446.89 MB memory TIMING: 1080 CPU: 464.728, 0.354621/step Wall: 469.837, 0.356177/step, 0.0118726 hours remaining, 3446.890625 MB of memory in use. ENERGY: 1080 39044.1736 107259.3423 81938.0427 5141.3494 -3979724.7652 281512.2131 0.0000 0.0000 653286.3992 -2811543.2449 295.8411 -3464829.6442 -2808979.8426 296.1361 -81.1525 -7.7079 10364157.2014 2.3074 2.2579 TIMING: 1200 CPU: 507.193, 0.353871/step Wall: 512.502, 0.355547/step, 0 hours remaining, 3450.464844 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 39225.6860 107436.1873 81897.5600 5117.9900 -3979830.0455 281726.6510 0.0000 0.0000 654800.7286 -2809625.2426 296.5268 -3464425.9712 -2807047.3521 296.3816 -95.0960 -19.1231 10358426.3011 -0.0822 -0.0174 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 0.038 seconds(file I/O: 0.038 secs), 3574.391 MB of memory in use The last velocity output (seq=-2) takes 0.069 seconds(file I/O: 0.037 secs), 3574.391 MB of memory in use ==================================================== WallClock: 513.828064 CPUTime: 507.840790 Memory: 3574.390625 MB TACC: Shutdown complete. Exiting.