TACC: Starting up job 6245830 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 3.725 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 0.012 seconds. Info: Built with CUDA version 6050 Pe 2 physical rank 2 will use CUDA device of pe 8 Pe 5 physical rank 5 will use CUDA device of pe 8 Pe 0 physical rank 0 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 12 physical rank 12 will use CUDA device of pe 8 Pe 1 physical rank 1 will use CUDA device of pe 8 Pe 4 physical rank 4 will use CUDA device of pe 8 Pe 7 physical rank 7 will use CUDA device of pe 8 Pe 9 physical rank 9 will use CUDA device of pe 8 Pe 3 physical rank 3 will use CUDA device of pe 8 Pe 10 physical rank 10 will use CUDA device of pe 8 Pe 6 physical rank 6 will use CUDA device of pe 8 Pe 8 physical rank 8 binding to CUDA device 0 on c442-904.stampede.tacc.utexas.edu: 'Tesla K20m' Mem: 4799MB Rev: 3.5 Pe 19 physical rank 5 will use CUDA device of pe 14 Pe 17 physical rank 3 will use CUDA device of pe 14 Pe 16 physical rank 2 will use CUDA device of pe 14 Pe 27 physical rank 13 will use CUDA device of pe 14 Pe 22 physical rank 8 will use CUDA device of pe 14 Pe 20 physical rank 6 will use CUDA device of pe 14 Pe 24 physical rank 10 will use CUDA device of pe 14 Pe 18 physical rank 4 will use CUDA device of pe 14 Pe 21 physical rank 7 will use CUDA device of pe 14 Pe 26 physical rank 12 will use CUDA device of pe 14 Pe 23 physical rank 9 will use CUDA device of pe 14 Pe 25 physical rank 11 will use CUDA device of pe 14 Pe 15 physical rank 1 will use CUDA device of pe 14 Pe 14 physical rank 0 binding to CUDA device 0 on c443-704.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 56 c442-904.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 1.51758 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 142.352 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 1450771493 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: 0.00811911 Info: Info: Entering startup at 1.60403 s, 156.949 MB of memory in use Info: Startup phase 0 took 0.00276303 s, 156.965 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00684309 s, 157.344 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: Updated CUDA LJ table with 130 x 130 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.232386 s, 235.367 MB of memory in use Info: Startup phase 3 took 0.139883 s, 235.371 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 -0.000195403 -0.00458117 0.00326815 Info: Startup phase 4 took 0.036036 s, 348.73 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 0.05391 s, 348.746 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: Startup phase 6 took 0.0129449 s, 357.879 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 0.137342 s, 439.02 MB of memory in use Info: Startup phase 8 took 0.00526118 s, 439.094 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0149539 s, 433.738 MB of memory in use Info: CREATING 46529 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 333 unique exclusion lists needing 1076 bytes Pe 0 hosts 0 local and 39 remote patches for pe 8 Pe 8 hosts 0 local and 39 remote patches for pe 8 Pe 4 hosts 0 local and 39 remote patches for pe 8 Pe 1 hosts 0 local and 63 remote patches for pe 8 Pe 14 hosts 0 local and 40 remote patches for pe 14 Pe 22 hosts 0 local and 40 remote patches for pe 14 Pe 20 hosts 0 local and 55 remote patches for pe 14 Pe 9 hosts 0 local and 51 remote patches for pe 8 Pe 12 hosts 0 local and 89 remote patches for pe 8 Pe 10 hosts 0 local and 51 remote patches for pe 8 Pe 2 hosts 0 local and 55 remote patches for pe 8 Pe 5 hosts 0 local and 51 remote patches for pe 8 Pe 11 hosts 0 local and 39 remote patches for pe 8 Pe 6 hosts 0 local and 51 remote patches for pe 8 Pe 13 hosts 0 local and 89 remote patches for pe 8 Pe 7 hosts 0 local and 40 remote patches for pe 8 Pe 3 hosts 0 local and 40 remote patches for pe 8 Pe 24 hosts 0 local and 39 remote patches for pe 14 Pe 18 hosts 0 local and 39 remote patches for pe 14 Pe 26 hosts 0 local and 74 remote patches for pe 14 Pe 16 hosts 0 local and 67 remote patches for pe 14 Pe 19 hosts 0 local and 39 remote patches for pe 14 Pe 17 hosts 0 local and 40 remote patches for pe 14 Pe 23 hosts 0 local and 39 remote patches for pe 14 Pe 15 hosts 0 local and 48 remote patches for pe 14 Pe 25 hosts 0 local and 82 remote patches for pe 14 Pe 27 hosts 0 local and 90 remote patches for pe 14 Pe 21 hosts 0 local and 48 remote patches for pe 14 Info: Startup phase 10 took 0.0408211 s, 449.77 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 0.00401187 s, 450.098 MB of memory in use Info: Startup phase 12 took 0.00322413 s, 451.297 MB of memory in use Info: Finished startup at 2.29441 s, 451.383 MB of memory in use Pe 14 has 0 local and 740 remote patches and 0 local and 7686 remote computes. Pe 8 has 0 local and 736 remote patches and 0 local and 7686 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 -4134759.2776 375590.1065 0.0000 0.0000 657571.3848 -2871183.1535 297.7815 -3528754.5383 -2868625.0089 297.7815 2250.2606 2338.0520 10194598.5131 2250.2606 2338.0520 LDB: ============= START OF LOAD BALANCING ============== 4.12976 LDB: ============== END OF LOAD BALANCING =============== 4.14032 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.1419 LDB: ============= START OF LOAD BALANCING ============== 9.63125 LDB: Largest compute 41700 load 0.023328 is 0.9% of average load 2.512931 LDB: Average compute 0.002266 is 0.1% of average load 2.512931 LDB: Partitioning computes with target load 0.251293 LDB: Increased migratable compute count from 13182 to 13182 LDB: Largest unpartitionable compute is 0.023328 LDB: ============== END OF LOAD BALANCING =============== 9.65101 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9.69195 Info: Initial time: 56 CPUs 0.0591578 s/step 0.342348 days/ns 1181.84 MB memory TIMING: 120 CPU: 6.51801, 0.0528003/step Wall: 7.57899, 0.059768/step, 0.0179304 hours remaining, 1181.835938 MB of memory in use. ENERGY: 120 39283.1302 106833.7313 81768.1795 5060.1219 -4027360.9826 295077.3396 0.0000 0.0000 642174.8747 -2857163.6053 290.8092 -3499338.4801 -2854624.2550 289.7669 -103.9305 -26.7684 10353158.8960 -4.8242 -3.9853 LDB: ============= START OF LOAD BALANCING ============== 11.072 LDB: ============== END OF LOAD BALANCING =============== 11.0724 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11.074 LDB: ============= START OF LOAD BALANCING ============== 16.4862 LDB: Largest compute 41000 load 0.023664 is 0.9% of average load 2.491390 LDB: Average compute 0.002265 is 0.1% of average load 2.491390 LDB: TIME 16.5004 LOAD: AVG 2.49139 MAX 3.10009 PROXIES: TOTAL 3812 MAXPE 72 MAXPATCH 5 None MEM: 1234.51 MB LDB: TIME 16.5068 LOAD: AVG 2.49139 MAX 2.90237 PROXIES: TOTAL 3812 MAXPE 72 MAXPATCH 5 TorusLB MEM: 1234.52 MB LDB: ============== END OF LOAD BALANCING =============== 16.5354 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.5814 Info: Initial time: 56 CPUs 0.0565804 s/step 0.327433 days/ns 1245.55 MB memory TIMING: 240 CPU: 12.6021, 0.0507006/step Wall: 14.4661, 0.0573927/step, 0.0153047 hours remaining, 1245.554688 MB of memory in use. ENERGY: 240 39174.3323 107060.2991 82088.0517 5177.4066 -4015283.0879 292555.8011 0.0000 0.0000 644614.7964 -2844612.4007 291.9141 -3489227.1971 -2842140.1694 291.2943 -23.2568 51.7971 10347237.4262 4.1708 4.2784 LDB: ============= START OF LOAD BALANCING ============== 23.3672 LDB: Largest compute 41000 load 0.029688 is 0.9% of average load 3.134458 LDB: Average compute 0.002862 is 0.1% of average load 3.134458 LDB: TIME 23.3812 LOAD: AVG 3.13446 MAX 3.61038 PROXIES: TOTAL 3812 MAXPE 72 MAXPATCH 5 None MEM: 1260.24 MB LDB: TIME 23.3828 LOAD: AVG 3.13446 MAX 3.61038 PROXIES: TOTAL 3812 MAXPE 72 MAXPATCH 5 RefineTorusLB MEM: 1260.24 MB LDB: TIME 23.4139 LOAD: AVG 3.13446 MAX 3.17911 PROXIES: TOTAL 4093 MAXPE 100 MAXPATCH 5 RefineTorusLB MEM: 1260.24 MB LDB: ============== END OF LOAD BALANCING =============== 23.421 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23.4626 Info: Initial time: 56 CPUs 0.0565653 s/step 0.327346 days/ns 1264.79 MB memory TIMING: 360 CPU: 18.7132, 0.0509256/step Wall: 21.3497, 0.0573635/step, 0.0133848 hours remaining, 1264.785156 MB of memory in use. ENERGY: 360 39282.2552 107436.9212 81953.1893 5152.1010 -4007169.3136 289491.4715 0.0000 0.0000 646917.6506 -2836935.7248 292.9570 -3483853.3754 -2834394.9652 292.5501 -64.8367 10.0858 10351425.1217 0.7872 0.7614 LDB: ============= START OF LOAD BALANCING ============== 30.2939 LDB: Largest compute 41700 load 0.030510 is 1.0% of average load 3.166068 LDB: Average compute 0.002865 is 0.1% of average load 3.166068 LDB: TIME 30.3079 LOAD: AVG 3.16607 MAX 3.26507 PROXIES: TOTAL 3812 MAXPE 72 MAXPATCH 5 None MEM: 1308.81 MB LDB: TIME 30.3094 LOAD: AVG 3.16607 MAX 3.26507 PROXIES: TOTAL 4093 MAXPE 100 MAXPATCH 5 RefineTorusLB MEM: 1308.81 MB LDB: TIME 30.3235 LOAD: AVG 3.16607 MAX 3.21116 PROXIES: TOTAL 4122 MAXPE 100 MAXPATCH 5 RefineTorusLB MEM: 1308.81 MB LDB: ============== END OF LOAD BALANCING =============== 30.3277 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30.3678 Info: Benchmark time: 56 CPUs 0.0569133 s/step 0.329359 days/ns 1313.86 MB memory TIMING: 480 CPU: 25.0152, 0.052517/step Wall: 28.2536, 0.057532/step, 0.0115064 hours remaining, 1313.859375 MB of memory in use. ENERGY: 480 39073.6125 107142.6105 81990.5520 5111.5095 -3998485.6059 286842.5684 0.0000 0.0000 649163.5896 -2829161.1635 293.9741 -3478324.7531 -2826526.6141 293.4955 -27.9447 47.9477 10349923.4698 1.5305 1.4520 Info: Benchmark time: 56 CPUs 0.0568908 s/step 0.329229 days/ns 1338.99 MB memory TIMING: 600 CPU: 31.2363, 0.0518421/step Wall: 35.0807, 0.0568924/step, 0.00948206 hours remaining, 1338.992188 MB of memory in use. ENERGY: 600 39037.4443 107801.6942 81894.6769 5143.3088 -3994040.3221 285884.8357 0.0000 0.0000 649578.6916 -2824699.6705 294.1620 -3474278.3622 -2822161.9422 294.1718 -94.6944 -20.2607 10350019.9748 3.4048 3.3887 Info: Benchmark time: 56 CPUs 0.0568772 s/step 0.329151 days/ns 1352.95 MB memory TIMING: 720 CPU: 37.4453, 0.0517421/step Wall: 41.9061, 0.056879/step, 0.00758386 hours remaining, 1352.945312 MB of memory in use. ENERGY: 720 39087.6887 107455.9266 81909.0414 5156.1462 -3991010.3765 285691.3904 0.0000 0.0000 651169.1843 -2820540.9989 294.8823 -3471710.1832 -2817962.7111 294.7010 -33.4442 41.2896 10352927.4137 2.0516 1.9878 Info: Benchmark time: 56 CPUs 0.0569376 s/step 0.3295 days/ns 1350.77 MB memory TIMING: 840 CPU: 43.6784, 0.0519421/step Wall: 48.7388, 0.0569392/step, 0.00569392 hours remaining, 1350.769531 MB of memory in use. ENERGY: 840 39180.8847 107295.5963 81993.8900 5161.8504 -3985496.2567 282746.6701 0.0000 0.0000 651996.2886 -2817121.0766 295.2569 -3469117.3652 -2814651.2162 295.2762 -62.5773 12.9757 10350247.7252 1.9266 1.9896 Info: Benchmark time: 56 CPUs 0.0569398 s/step 0.329513 days/ns 1337.82 MB memory TIMING: 960 CPU: 49.8914, 0.0517755/step Wall: 55.5718, 0.0569415/step, 0.0037961 hours remaining, 1337.824219 MB of memory in use. ENERGY: 960 38900.0103 107179.8595 82085.4602 5174.4172 -3984569.6237 284305.1488 0.0000 0.0000 653320.3553 -2813604.3723 295.8565 -3466924.7276 -2811114.1995 295.7886 -30.7506 43.4595 10356386.9200 -0.5204 -0.5098 Info: Benchmark time: 56 CPUs 0.056913 s/step 0.329358 days/ns 1353.26 MB memory TIMING: 1080 CPU: 56.1085, 0.0518088/step Wall: 62.4016, 0.0569146/step, 0.00189715 hours remaining, 1353.261719 MB of memory in use. ENERGY: 1080 39232.1014 107769.2136 82115.7809 5094.6556 -3980906.8732 280953.1896 0.0000 0.0000 653832.9047 -2811909.0273 296.0886 -3465741.9320 -2809284.6412 296.0625 -117.0753 -39.9413 10361602.9308 -0.2988 -0.3104 TIMING: 1200 CPU: 62.3285, 0.0518338/step Wall: 69.2286, 0.0568921/step, 0 hours remaining, 1350.832031 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 39157.0479 107480.4066 82131.3731 5173.7898 -3979594.9638 281833.3568 0.0000 0.0000 653995.2255 -2809823.7642 296.1621 -3463818.9897 -2807225.7582 296.2317 -47.0998 25.7768 10361344.0562 0.9420 1.0385 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 0.085 seconds(file I/O: 0.085 secs), 1365.801 MB of memory in use The last velocity output (seq=-2) takes 0.166 seconds(file I/O: 0.086 secs), 1365.801 MB of memory in use ==================================================== WallClock: 71.695656 CPUTime: 63.218388 Memory: 1365.800781 MB