TACC: Starting up job 6245024 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 2.426 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 128 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.009 seconds. Pe 9 physical rank 9 will use MIC device of pe 8 Pe 1 physical rank 1 will use MIC device of pe 8 Pe 5 physical rank 5 will use MIC device of pe 8 Pe 13 physical rank 13 will use MIC device of pe 8 Pe 10 physical rank 10 will use MIC device of pe 8 Pe 2 physical rank 2 will use MIC device of pe 8 Pe 12 physical rank 12 will use MIC device of pe 8 Pe 11 physical rank 11 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 6 physical rank 6 will use MIC device of pe 8 Pe 4 physical rank 4 will use MIC device of pe 8 Pe 0 physical rank 0 will use MIC device of pe 8 Pe 27 physical rank 13 will use MIC device of pe 14 Pe 18 physical rank 4 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 16 physical rank 2 will use MIC device of pe 14 Pe 21 physical rank 7 will use MIC device of pe 14 Pe 23 physical rank 9 will use MIC device of pe 14 Pe 17 physical rank 3 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 15 physical rank 1 will use MIC device of pe 14 Pe 24 physical rank 10 will use MIC device of pe 14 Pe 26 physical rank 12 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 1792 c402-303.stampede.tacc.utexas.edu tg455591 Info: Running on 1792 processors, 128 nodes, 128 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.041296 s Pe 8 physical rank 8 binding to MIC device 0 on c402-303.stampede.tacc.utexas.edu: 240 procs 240 threads Pe 14 physical rank 0 binding to MIC device 0 on c403-804.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: 157.359 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 Hybrid Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4800 steps Info: FIRST LDB TIMESTEP 120 Info: HYBRIDLB GROUP SIZE 448 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING LOAD FROM NODE 0 Info: REMOVING LOAD FROM NODE 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: REMOVING PATCHES FROM PROCESSOR 1 Info: MAX SELF PARTITIONS 1 Info: MAX PAIR PARTITIONS 1 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 154 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 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 1450742420 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: 0.00567508 Info: Info: Entering startup at 0.287719 s, 172.027 MB of memory in use Info: Startup phase 0 took 0.00235987 s, 172.043 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00661302 s, 172.43 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: 448 1344 Info: OUTPUT PROC LOCATIONS: 896 Info: Startup phase 2 took 0.0437429 s, 173.512 MB of memory in use Info: Startup phase 3 took 0.0962121 s, 173.516 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 -0.00103514 0.00889455 0.0105103 Info: Startup phase 4 took 0.034328 s, 286.859 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 0.0544419 s, 286.867 MB of memory in use Info: TORUS A SIZE 1792 USING 0 14 28 42 56 70 84 98 112 126 140 154 168 182 196 210 224 238 252 266 280 294 308 322 336 350 364 378 392 406 420 434 448 462 476 490 504 518 532 546 560 574 588 602 616 630 644 658 672 686 700 714 728 742 756 770 784 798 812 826 840 854 868 882 896 910 924 938 952 966 980 994 1008 1022 1036 1050 1064 1078 1092 1106 1120 1134 1148 1162 1176 1190 1204 1218 1232 1246 1260 1274 1288 1302 1316 1330 1344 1358 1372 1386 1400 1414 1428 1442 1456 1470 1484 1498 1512 1526 1540 1554 1568 1582 1596 1610 1624 1638 1652 1666 1680 1694 1708 1722 1736 1750 1764 1778 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 1779 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:20 Info: MIC-HvD-LDB - Automated HvD LDB Setting NumParts { 16, 22, 7 } Info: Startup phase 6 took 0.130171 s, 297.461 MB of memory in use Info: PME using 31 x 31 x 28 pencil grid for FFT and reciprocal sum. Info: PME Z PENCIL LOCATIONS: 1 3 5 7 9 11 13 15 17 19 ... Info: PME Y PENCIL LOCATIONS: 1 2 4 6 8 10 12 14 16 18 ... Info: PME X PENCIL LOCATIONS: 3 5 7 9 11 13 15 17 19 21 ... Info: Startup phase 7 took 0.096628 s, 311.324 MB of memory in use Info: Startup phase 8 took 0.00457406 s, 311.355 MB of memory in use LDB: Hybrid LB being created... HybridBaseLB: ThreeLevelTree is created. Info: Startup phase 9 took 0.00573397 s, 311.426 MB of memory in use Info: CREATING 54682 COMPUTE OBJECTS Pe 14 hosts 1 local and 0 remote patches for pe 14 Pe 20 hosts 1 local and 0 remote patches for pe 14 Pe 15 hosts 1 local and 0 remote patches for pe 14 Pe 19 hosts 1 local and 0 remote patches for pe 14 Pe 18 hosts 1 local and 0 remote patches for pe 14 Pe 17 hosts 1 local and 0 remote patches for pe 14 Pe 26 hosts 1 local and 0 remote patches for pe 14 Pe 16 hosts 2 local and 0 remote patches for pe 14 Pe 25 hosts 1 local and 0 remote patches for pe 14 Pe 24 hosts 1 local and 0 remote patches for pe 14 Pe 23 hosts 1 local and 0 remote patches for pe 14 Pe 21 hosts 1 local and 0 remote patches for pe 14 Pe 22 hosts 1 local and 0 remote patches for pe 14 Pe 27 hosts 1 local and 0 remote patches for pe 14 Info: Found 713 unique exclusion lists needed 5648 bytes Pe 9 hosts 1 local and 0 remote patches for pe 8 Pe 10 hosts 1 local and 0 remote patches for pe 8 Pe 2 hosts 1 local and 0 remote patches for pe 8 Pe 6 hosts 1 local and 0 remote patches for pe 8 Pe 12 hosts 1 local and 0 remote patches for pe 8 Pe 7 hosts 1 local and 0 remote patches for pe 8 Pe 4 hosts 1 local and 0 remote patches for pe 8 Pe 8 hosts 2 local and 0 remote patches for pe 8 Pe 13 hosts 1 local and 0 remote patches for pe 8 Pe 5 hosts 1 local and 0 remote patches for pe 8 Pe 3 hosts 1 local and 0 remote patches for pe 8 Pe 11 hosts 1 local and 0 remote patches for pe 8 Info: Startup phase 10 took 0.013391 s, 321.852 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 0.00358105 s, 321.898 MB of memory in use Info: Startup phase 12 took 0.000263929 s, 321.906 MB of memory in use Info: Finished startup at 0.77976 s, 321.961 MB of memory in use Pe 8 has 13 local and 0 remote patches and 545 local and 0 remote computes. Pe 14 has 15 local and 0 remote patches and 594 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 -4134760.6056 375582.6623 0.0000 0.0000 657818.5766 -2870944.7339 297.8935 -3528763.3105 -2868386.8028 297.8935 2250.6291 2338.4724 10194598.5131 2250.6291 2338.4724 LDB: ============= START OF LOAD BALANCING ============== 2.06652 LDB: ============== END OF LOAD BALANCING =============== 2.06833 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2.07045 LDB: ============= START OF LOAD BALANCING ============== 3.2588 LDB: Largest compute 5129 load 0.144604 is 27.8% of average load 0.520654 LDB: Average compute 0.016230 is 3.1% of average load 0.520654 LDB: Partitioning computes with target load 0.052065 LDB: Increased migratable compute count from 35663 to 40872 LDB: Largest unpartitionable compute is 0.023569 LDB: ============== END OF LOAD BALANCING =============== 3.29148 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.35989 Info: Initial time: 1792 CPUs 0.0124042 s/step 0.0717833 days/ns 354.93 MB memory TIMING: 120 CPU: 2.34364, 0.0112566/step Wall: 2.62914, 0.0132822/step, 0.00398467 hours remaining, 354.929688 MB of memory in use. ENERGY: 120 39669.5968 107437.0143 81973.1306 5155.1084 -4027417.1481 295245.5913 0.0000 0.0000 641532.9541 -2856403.7526 290.5185 -3497936.7067 -2853924.7127 289.8260 -66.3122 11.0675 10349315.6202 -1.3195 -0.3294 LDB: ============= START OF LOAD BALANCING ============== 3.66598 LDB: ============== END OF LOAD BALANCING =============== 3.6669 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.66911 LDB: ============= START OF LOAD BALANCING ============== 4.8517 LDB: Largest compute 54871 load 0.053114 is 10.1% of average load 0.523714 LDB: Average compute 0.014175 is 2.7% of average load 0.523714 LDB: TIME 4.86373 LOAD: AVG 0.523716 MAX 1.13403 PROXIES: TOTAL 13806 MAXPE 14 MAXPATCH 7 None MEM: 373.395 MB LDB: TIME 4.87334 LOAD: AVG 0.523716 MAX 0.633258 PROXIES: TOTAL 14986 MAXPE 19 MAXPATCH 12 TorusLB MEM: 373.41 MB LDB: ============== END OF LOAD BALANCING =============== 4.9067 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.97223 Info: Initial time: 1792 CPUs 0.0123663 s/step 0.0715642 days/ns 371.844 MB memory TIMING: 240 CPU: 3.69944, 0.0112983/step Wall: 4.23715, 0.0134001/step, 0.00357337 hours remaining, 371.843750 MB of memory in use. ENERGY: 240 39041.0476 107357.3872 82056.3940 5130.8676 -4014873.8281 291968.7746 0.0000 0.0000 643950.2548 -2845369.1022 291.6132 -3489319.3571 -2842842.6789 291.2802 -72.0611 2.6549 10351539.9029 -2.3136 -2.1757 LDB: ============= START OF LOAD BALANCING ============== 6.13388 LDB: Largest compute 4364 load 0.072224 is 10.6% of average load 0.680662 LDB: Average compute 0.017777 is 2.6% of average load 0.680662 LDB: TIME 6.14516 LOAD: AVG 0.680663 MAX 0.860044 PROXIES: TOTAL 14986 MAXPE 19 MAXPATCH 12 None MEM: 389.664 MB LDB: TIME 6.17014 LOAD: AVG 0.680663 MAX 0.834588 PROXIES: TOTAL 16799 MAXPE 28 MAXPATCH 15 RefineTorusLB MEM: 389.664 MB LDB: ============== END OF LOAD BALANCING =============== 6.1951 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.2617 Info: Initial time: 1792 CPUs 0.00964523 s/step 0.0558173 days/ns 376.082 MB memory TIMING: 360 CPU: 4.67029, 0.00809044/step Wall: 5.52263, 0.0107123/step, 0.00249954 hours remaining, 376.082031 MB of memory in use. ENERGY: 360 39326.6320 107616.2869 82068.4988 5134.1727 -4007444.6545 288993.6449 0.0000 0.0000 647442.0796 -2836863.3396 293.1945 -3484305.4192 -2834326.8345 292.4831 -88.1085 -11.2355 10352427.0722 2.4302 2.4226 LDB: ============= START OF LOAD BALANCING ============== 7.47561 LDB: Largest compute 4364 load 0.075362 is 10.9% of average load 0.690020 LDB: Average compute 0.017804 is 2.6% of average load 0.690020 LDB: TIME 7.48688 LOAD: AVG 0.69002 MAX 0.838542 PROXIES: TOTAL 16799 MAXPE 28 MAXPATCH 15 None MEM: 393.754 MB LDB: TIME 7.49613 LOAD: AVG 0.69002 MAX 0.838542 PROXIES: TOTAL 16760 MAXPE 27 MAXPATCH 15 RefineTorusLB MEM: 393.754 MB LDB: ============== END OF LOAD BALANCING =============== 7.5151 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7.58098 Info: Benchmark time: 1792 CPUs 0.0101156 s/step 0.0585393 days/ns 379.191 MB memory TIMING: 480 CPU: 5.65614, 0.00821541/step Wall: 6.84226, 0.010997/step, 0.00219939 hours remaining, 379.191406 MB of memory in use. ENERGY: 480 39110.4234 107248.8135 81939.7834 4980.8299 -3998956.8187 286880.3181 0.0000 0.0000 648877.0924 -2829919.5579 293.8443 -3478796.6503 -2827394.7620 293.3757 -74.1769 0.7194 10357577.3729 -0.6361 -0.5665 Info: Benchmark time: 1792 CPUs 0.00944058 s/step 0.054633 days/ns 381.059 MB memory TIMING: 600 CPU: 6.45702, 0.00667399/step Wall: 7.97527, 0.00944176/step, 0.00157363 hours remaining, 381.058594 MB of memory in use. ENERGY: 600 39405.4513 107054.2955 82033.3360 5193.7374 -3994812.7640 285856.8241 0.0000 0.0000 651467.7778 -2823801.3418 295.0175 -3475269.1196 -2821176.5933 294.2394 -90.0397 -14.9099 10356772.4758 1.7979 1.8022 Info: Benchmark time: 1792 CPUs 0.0093896 s/step 0.054338 days/ns 381.246 MB memory TIMING: 720 CPU: 7.2509, 0.00661567/step Wall: 9.10216, 0.0093907/step, 0.00125209 hours remaining, 381.246094 MB of memory in use. ENERGY: 720 38976.0849 107475.9418 81885.4578 5154.5483 -3989544.6893 283831.8698 0.0000 0.0000 651832.0761 -2820388.7106 295.1825 -3472220.7867 -2817829.2458 294.7494 -107.4725 -31.2100 10357090.2540 2.7173 2.6312 Info: Benchmark time: 1792 CPUs 0.0095568 s/step 0.0553056 days/ns 381.422 MB memory TIMING: 840 CPU: 8.07077, 0.00683228/step Wall: 10.2491, 0.00955824/step, 0.000955824 hours remaining, 381.421875 MB of memory in use. ENERGY: 840 39079.7262 107484.7922 81845.6338 5089.5476 -3984939.6166 282079.4956 0.0000 0.0000 652834.5782 -2816525.8429 295.6365 -3469360.4212 -2813986.6145 295.2082 -132.3720 -55.8797 10364203.3329 -0.3417 -0.3647 Info: Benchmark time: 1792 CPUs 0.00980028 s/step 0.0567146 days/ns 381.652 MB memory TIMING: 960 CPU: 8.91564, 0.0070406/step Wall: 11.4253, 0.00980149/step, 0.000653433 hours remaining, 381.652344 MB of memory in use. ENERGY: 960 39090.6856 107650.6607 81951.2367 5108.2820 -3985626.5817 283686.3858 0.0000 0.0000 653751.1904 -2814388.1406 296.0516 -3468139.3310 -2811849.8545 295.5913 -42.0891 32.9918 10359118.3062 1.8260 1.7656 Info: Benchmark time: 1792 CPUs 0.00965094 s/step 0.0558504 days/ns 382.082 MB memory TIMING: 1080 CPU: 9.74352, 0.00689895/step Wall: 12.5836, 0.00965215/step, 0.000321738 hours remaining, 382.082031 MB of memory in use. ENERGY: 1080 39164.7984 107342.2020 81972.5434 5157.1442 -3981159.6162 281916.0386 0.0000 0.0000 654877.7822 -2810729.1073 296.5617 -3465606.8895 -2808155.1468 295.9510 -101.9913 -26.2003 10361915.6254 -3.3009 -3.4145 TIMING: 1200 CPU: 10.5774, 0.00694894/step Wall: 13.7426, 0.00965862/step, 0 hours remaining, 382.175781 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 39070.8672 107474.0890 82110.8069 5094.8803 -3978490.1512 281268.5613 0.0000 0.0000 654136.8528 -2809334.0938 296.2262 -3463470.9467 -2806728.5695 296.3356 -111.8715 -37.7840 10372329.1735 -0.5806 -0.4743 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 0.098 seconds(file I/O: 0.098 secs), 382.277 MB of memory in use The last velocity output (seq=-2) takes 0.189 seconds(file I/O: 0.096 secs), 382.277 MB of memory in use ==================================================== WallClock: 14.752206 CPUTime: 11.341276 Memory: 382.277344 MB TACC: Shutdown complete. Exiting.