TACC: Starting up job 6245017 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 1.515 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 2 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.008 seconds. Pe 7 physical rank 7 will use MIC device of pe 8 Pe 12 physical rank 12 will use MIC device of pe 8 Pe 13 physical rank 13 will use MIC device of pe 8 Pe 4 physical rank 4 will use MIC device of pe 8 Pe 9 physical rank 9 will use MIC device of pe 8 Pe 5 physical rank 5 will use MIC device of pe 8 Pe 2 physical rank 2 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 Pe 3 physical rank 3 will use MIC device of pe 8 Pe 11 physical rank 11 will use MIC device of pe 8 Pe 6 physical rank 6 will use MIC device of pe 8 Pe 27 physical rank 13 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 22 physical rank 8 will use MIC device of pe 14 Pe 25 physical rank 11 will use MIC device of pe 14 Pe 21 physical rank 7 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 17 physical rank 3 will use MIC device of pe 14 Pe 15 physical rank 1 will use MIC device of pe 14 Pe 26 physical rank 12 will use MIC device of pe 14 Pe 23 physical rank 9 will use MIC device of pe 14 Pe 16 physical rank 2 will use MIC device of pe 14 Pe 10 physical rank 10 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 28 c466-202.stampede.tacc.utexas.edu tg455591 Info: Running on 28 processors, 2 nodes, 2 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0291061 s Pe 14 physical rank 0 binding to MIC device 0 on c471-201.stampede.tacc.utexas.edu: 240 procs 240 threads Pe 8 physical rank 8 binding to MIC device 0 on c466-202.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: 140.793 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 1450743362 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: 0.00563693 Info: Info: Entering startup at 0.277739 s, 155.617 MB of memory in use Info: Startup phase 0 took 0.000818968 s, 155.637 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00276518 s, 155.836 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: 8 22 Info: OUTPUT PROC LOCATIONS: 14 Info: Startup phase 2 took 0.039531 s, 230.148 MB of memory in use Info: Startup phase 3 took 0.095727 s, 230.168 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 -0.00315295 -0.000761286 -0.00362445 Info: Startup phase 4 took 0.0341809 s, 343.387 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 0.05598 s, 346.324 MB of memory in use Info: TORUS A SIZE 28 USING 0 14 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 15 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 0.0173981 s, 355.73 MB of memory in use Info: PME using 27 and 27 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 2 GRID NODES AND 2 TRANS NODES Info: Startup phase 7 took 0.106838 s, 445.828 MB of memory in use Info: Startup phase 8 took 0.0045619 s, 446.266 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00711298 s, 424.125 MB of memory in use Info: CREATING 44108 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: 50 Info: MIC NUM PARTS SELF P1: 1 Info: MIC NUM PARTS PAIR P1: 1 Info: MIC NUM PARTS PAIR P2: 1 Pe 2 hosts 60 local and 0 remote patches for pe 8 Pe 0 hosts 66 local and 0 remote patches for pe 8 Pe 8 hosts 67 local and 0 remote patches for pe 8 Pe 10 hosts 60 local and 0 remote patches for pe 8 Pe 7 hosts 61 local and 0 remote patches for pe 8 Pe 1 hosts 61 local and 0 remote patches for pe 8 Pe 22 hosts 63 local and 0 remote patches for pe 14 Pe 14 hosts 62 local and 0 remote patches for pe 14 Pe 24 hosts 61 local and 0 remote patches for pe 14 Pe 25 hosts 67 local and 0 remote patches for pe 14 Pe 18 hosts 62 local and 0 remote patches for pe 14 Pe 20 hosts 63 local and 0 remote patches for pe 14 Pe 6 hosts 61 local and 0 remote patches for pe 8 Pe 23 hosts 61 local and 0 remote patches for pe 14 Pe 15 hosts 60 local and 0 remote patches for pe 14 Pe 4 hosts 67 local and 0 remote patches for pe 8 Pe 3 hosts 64 local and 0 remote patches for pe 8 Pe 12 hosts 65 local and 0 remote patches for pe 8 Pe 9 hosts 63 local and 0 remote patches for pe 8 Pe 5 hosts 61 local and 0 remote patches for pe 8 Pe 13 hosts 65 local and 0 remote patches for pe 8 Pe 11 hosts 60 local and 0 remote patches for pe 8 Pe 16 hosts 65 local and 0 remote patches for pe 14 Pe 26 hosts 65 local and 0 remote patches for pe 14 Pe 21 hosts 67 local and 0 remote patches for pe 14 Pe 19 hosts 61 local and 0 remote patches for pe 14 Pe 17 hosts 67 local and 0 remote patches for pe 14 Pe 27 hosts 60 local and 0 remote patches for pe 14 Info: Startup phase 10 took 0.0866671 s, 462.527 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 0.00417614 s, 463.172 MB of memory in use Info: Startup phase 12 took 0.006423 s, 466.406 MB of memory in use Info: Finished startup at 0.739919 s, 466.492 MB of memory in use Pe 14 has 884 local and 0 remote patches and 7693 local and 0 remote computes. Pe 8 has 881 local and 0 remote patches and 7686 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 -4134759.9543 375582.0934 0.0000 0.0000 659529.2643 -2869233.9637 298.6682 -3528763.2280 -2866675.3288 298.6682 2256.2308 2344.1229 10194598.5131 2256.2308 2344.1229 LDB: ============= START OF LOAD BALANCING ============== 22.6437 LDB: ============== END OF LOAD BALANCING =============== 22.6449 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22.6464 LDB: ============= START OF LOAD BALANCING ============== 51.2871 LDB: Largest compute 3984 load 0.144639 is 1.0% of average load 14.607366 LDB: Average compute 0.011083 is 0.1% of average load 14.607366 LDB: Partitioning computes with target load 1.460737 LDB: Increased migratable compute count from 26364 to 26364 LDB: Largest unpartitionable compute is 0.023480 LDB: ============== END OF LOAD BALANCING =============== 51.3037 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51.3338 Info: Initial time: 28 CPUs 0.299859 s/step 1.7353 days/ns 1757.43 MB memory TIMING: 120 CPU: 48.9836, 0.287556/step Wall: 51.2894, 0.300274/step, 0.0900823 hours remaining, 1757.425781 MB of memory in use. ENERGY: 120 39191.5178 107300.9782 81979.6946 5110.2500 -4027578.4806 296055.1547 0.0000 0.0000 642699.4082 -2855241.4771 291.0468 -3497940.8854 -2852669.3770 290.1422 19.1061 97.9343 10345831.5617 -8.9922 -7.9519 LDB: ============= START OF LOAD BALANCING ============== 58.4973 LDB: ============== END OF LOAD BALANCING =============== 58.4977 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58.4992 LDB: ============= START OF LOAD BALANCING ============== 86.9524 LDB: Largest compute 3984 load 0.144746 is 1.0% of average load 14.556814 LDB: Average compute 0.011060 is 0.1% of average load 14.556814 LDB: TIME 86.9685 LOAD: AVG 14.5568 MAX 28.4473 PROXIES: TOTAL 2912 MAXPE 109 MAXPATCH 5 None MEM: 1828.91 MB LDB: TIME 86.9832 LOAD: AVG 14.5568 MAX 17.4682 PROXIES: TOTAL 3346 MAXPE 176 MAXPATCH 5 TorusLB MEM: 1828.93 MB LDB: ============== END OF LOAD BALANCING =============== 87.0013 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87.0363 Info: Initial time: 28 CPUs 0.29503 s/step 1.70735 days/ns 1857.47 MB memory TIMING: 240 CPU: 82.9104, 0.282724/step Wall: 86.7792, 0.295748/step, 0.0788662 hours remaining, 1857.468750 MB of memory in use. ENERGY: 240 38887.9841 107400.8470 82092.6122 5199.3772 -4016576.4794 292756.1226 0.0000 0.0000 645764.2405 -2844475.2958 292.4347 -3490239.5363 -2841951.5844 291.4637 47.9922 121.6995 10338918.3777 0.2663 0.3315 LDB: ============= START OF LOAD BALANCING ============== 109.445 LDB: Largest compute 3986 load 0.185528 is 1.0% of average load 18.379285 LDB: Average compute 0.013863 is 0.1% of average load 18.379285 LDB: TIME 109.461 LOAD: AVG 18.3793 MAX 22.0575 PROXIES: TOTAL 2912 MAXPE 109 MAXPATCH 5 None MEM: 1973.91 MB LDB: TIME 109.465 LOAD: AVG 18.3793 MAX 22.0575 PROXIES: TOTAL 3346 MAXPE 176 MAXPATCH 5 RefineTorusLB MEM: 1973.91 MB LDB: TIME 109.761 LOAD: AVG 18.3793 MAX 22.0575 PROXIES: TOTAL 3652 MAXPE 195 MAXPATCH 6 RefineTorusLB MEM: 1973.91 MB LDB: ============== END OF LOAD BALANCING =============== 109.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 109.803 Info: Initial time: 28 CPUs 0.186639 s/step 1.08009 days/ns 1976.52 MB memory TIMING: 360 CPU: 104.969, 0.183822/step Wall: 109.534, 0.189623/step, 0.0442453 hours remaining, 1976.523438 MB of memory in use. ENERGY: 360 39199.9561 107036.6040 81988.8565 5179.9892 -4007071.7803 289460.9771 0.0000 0.0000 648182.8492 -2836022.5482 293.5299 -3484205.3974 -2833597.5136 292.8555 -19.0324 57.4042 10344408.9065 3.3071 3.1653 LDB: ============= START OF LOAD BALANCING ============== 131.975 LDB: Largest compute 4025 load 0.187188 is 1.0% of average load 18.532528 LDB: Average compute 0.013873 is 0.1% of average load 18.532528 LDB: TIME 131.991 LOAD: AVG 18.5325 MAX 22.156 PROXIES: TOTAL 2912 MAXPE 109 MAXPATCH 5 None MEM: 2131.85 MB LDB: TIME 131.995 LOAD: AVG 18.5325 MAX 22.156 PROXIES: TOTAL 3652 MAXPE 195 MAXPATCH 6 RefineTorusLB MEM: 2131.85 MB LDB: TIME 132.05 LOAD: AVG 18.5325 MAX 22.156 PROXIES: TOTAL 3648 MAXPE 195 MAXPATCH 6 RefineTorusLB MEM: 2131.85 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 132.052 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 132.083 Info: Benchmark time: 28 CPUs 0.184776 s/step 1.06931 days/ns 2138.19 MB memory TIMING: 480 CPU: 126.831, 0.182181/step Wall: 131.815, 0.185675/step, 0.037135 hours remaining, 2138.191406 MB of memory in use. ENERGY: 480 39315.0591 107423.1788 82025.1975 5159.8831 -3999249.6360 286353.9909 0.0000 0.0000 648986.5876 -2829985.7390 293.8939 -3478972.3265 -2827444.0963 293.4751 -83.2399 -6.5434 10347216.0160 -2.4245 -2.5062 Info: Benchmark time: 28 CPUs 0.184557 s/step 1.06804 days/ns 2171.17 MB memory TIMING: 600 CPU: 148.54, 0.180914/step Wall: 153.962, 0.184559/step, 0.0307598 hours remaining, 2171.171875 MB of memory in use. ENERGY: 600 39178.4608 107670.2351 81996.1870 5167.9031 -3994053.9021 285465.3055 0.0000 0.0000 651030.9509 -2823544.8596 294.8197 -3474575.8106 -2821020.9906 294.3977 -51.5046 24.6779 10356831.7839 7.7986 7.7495 Info: Benchmark time: 28 CPUs 0.184693 s/step 1.06882 days/ns 2151.61 MB memory TIMING: 720 CPU: 170.284, 0.181197/step Wall: 176.125, 0.184694/step, 0.0246259 hours remaining, 2151.613281 MB of memory in use. ENERGY: 720 39237.2065 107644.3793 82185.3545 5155.6203 -3990149.1489 285772.7545 0.0000 0.0000 652388.5458 -2817765.2880 295.4345 -3470153.8338 -2815184.5329 295.1776 -21.4362 55.5908 10356685.1318 -2.8905 -2.9454 Info: Benchmark time: 28 CPUs 0.184892 s/step 1.06998 days/ns 2144.07 MB memory TIMING: 840 CPU: 192.047, 0.181356/step Wall: 198.313, 0.184894/step, 0.0184894 hours remaining, 2144.066406 MB of memory in use. ENERGY: 840 39182.0081 107385.4664 82182.3827 5047.9657 -3985978.8331 283233.8486 0.0000 0.0000 653044.6568 -2815902.5048 295.7316 -3468947.1615 -2813269.9156 295.7288 -112.8538 -34.4760 10362129.3969 -0.0950 -0.1944 Info: Benchmark time: 28 CPUs 0.184583 s/step 1.06819 days/ns 2174.11 MB memory TIMING: 960 CPU: 213.768, 0.181006/step Wall: 220.463, 0.184585/step, 0.0123056 hours remaining, 2174.109375 MB of memory in use. ENERGY: 960 39016.5692 107740.6339 81858.9791 5170.6824 -3985105.9028 283970.8467 0.0000 0.0000 653891.8288 -2813456.3628 296.1153 -3467348.1916 -2810907.1238 295.7884 -4.3540 70.9360 10361011.6624 0.5604 0.4520 Info: Benchmark time: 28 CPUs 0.184802 s/step 1.06946 days/ns 2162.14 MB memory TIMING: 1080 CPU: 235.525, 0.181314/step Wall: 242.639, 0.184804/step, 0.00616013 hours remaining, 2162.136719 MB of memory in use. ENERGY: 1080 39332.9598 107757.2292 81869.7169 5160.6827 -3980475.0002 281615.1094 0.0000 0.0000 652715.0965 -2812024.2056 295.5824 -3464739.3021 -2809457.2941 295.9405 -108.3686 -32.2474 10370003.5637 -2.8794 -2.8339 TIMING: 1200 CPU: 257.246, 0.181006/step Wall: 264.771, 0.184435/step, 0 hours remaining, 2143.417969 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 39064.3083 107562.6958 82016.9671 5177.3507 -3980630.6959 282383.9551 0.0000 0.0000 654746.8597 -2809678.5593 296.5025 -3464425.4191 -2807106.6165 296.3134 -51.8621 22.9540 10362316.8399 2.3592 2.3293 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 0.211 seconds(file I/O: 0.211 secs), 2185.008 MB of memory in use The last velocity output (seq=-2) takes 0.287 seconds(file I/O: 0.169 secs), 2185.008 MB of memory in use ==================================================== WallClock: 273.676605 CPUTime: 257.895782 Memory: 2185.007812 MB TACC: Shutdown complete. Exiting.