TACC: Starting up job 6245010 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 2.412 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 : 1-15 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 0.012 seconds. Info: Built with CUDA version 6050 Pe 21 physical rank 6 will use CUDA device of pe 15 Pe 23 physical rank 8 will use CUDA device of pe 15 Pe 28 physical rank 13 will use CUDA device of pe 15 Pe 22 physical rank 7 will use CUDA device of pe 15 Pe 19 physical rank 4 will use CUDA device of pe 15 Pe 20 physical rank 5 will use CUDA device of pe 15 Pe 16 physical rank 1 will use CUDA device of pe 15 Pe 26 physical rank 11 will use CUDA device of pe 15 Pe 29 physical rank 14 will use CUDA device of pe 15 Pe 27 physical rank 12 will use CUDA device of pe 15 Pe 17 physical rank 2 will use CUDA device of pe 15 Pe 25 physical rank 10 will use CUDA device of pe 15 Pe 18 physical rank 3 will use CUDA device of pe 15 Pe 24 physical rank 9 will use CUDA device of pe 15 Pe 15 physical rank 0 binding to CUDA device 0 on c442-203.stampede.tacc.utexas.edu: 'Tesla K20m' Mem: 4799MB Rev: 3.5 Pe 0 physical rank 0 will use CUDA device of pe 8 Pe 4 physical rank 4 will use CUDA device of pe 8 Pe 2 physical rank 2 will use CUDA device of pe 8 Pe 13 physical rank 13 will use CUDA device of pe 8 Pe 14 physical rank 14 will use CUDA device of pe 8 Pe 10 physical rank 10 will use CUDA device of pe 8 Pe 12 physical rank 12 will use CUDA device of pe 8 Pe 3 physical rank 3 will use CUDA device of pe 8 Pe 6 physical rank 6 will use CUDA device of pe 8 Pe 9 physical rank 9 will use CUDA device of pe 8 Pe 5 physical rank 5 will use CUDA device of pe 8 Pe 1 physical rank 1 will use CUDA device of pe 8 Pe 11 physical rank 11 will use CUDA device of pe 8 Pe 7 physical rank 7 will use CUDA device of pe 8 Pe 8 physical rank 8 binding to CUDA device 0 on c442-003.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 30 c442-003.stampede.tacc.utexas.edu tg455591 Info: Running on 30 processors, 2 nodes, 2 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.60264 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 148.613 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 1450748267 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: 0.00799108 Info: Info: Entering startup at 1.68797 s, 164.113 MB of memory in use Info: Startup phase 0 took 0.00153208 s, 164.145 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00593591 s, 164.336 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 23 Info: OUTPUT PROC LOCATIONS: 15 Info: Updated CUDA LJ table with 130 x 130 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.212026 s, 315.602 MB of memory in use Info: Startup phase 3 took 0.138068 s, 315.75 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 0.00197488 -0.00265175 0.0184815 Info: Startup phase 4 took 0.0353279 s, 437.125 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 0.0562901 s, 440.141 MB of memory in use Info: TORUS A SIZE 30 USING 0 15 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 16 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0117121 s, 449.258 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 9 10 11 ... Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 8 9 10 11 ... Info: PME USING 2 GRID NODES AND 2 TRANS NODES Info: Startup phase 7 took 0.127952 s, 548.953 MB of memory in use Info: Startup phase 8 took 0.00574613 s, 549.195 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0140979 s, 546.672 MB of memory in use Info: CREATING 46347 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 333 unique exclusion lists needing 1076 bytes Pe 8 hosts 0 local and 73 remote patches for pe 8 Pe 0 hosts 0 local and 74 remote patches for pe 8 Pe 14 hosts 0 local and 157 remote patches for pe 8 Pe 19 hosts 0 local and 73 remote patches for pe 15 Pe 23 hosts 0 local and 73 remote patches for pe 15 Pe 15 hosts 0 local and 77 remote patches for pe 15 Pe 2 hosts 0 local and 73 remote patches for pe 8 Pe 24 hosts 0 local and 73 remote patches for pe 15 Pe 13 hosts 0 local and 93 remote patches for pe 8 Pe 22 hosts 0 local and 73 remote patches for pe 15 Pe 10 hosts 0 local and 72 remote patches for pe 8 Pe 7 hosts 0 local and 73 remote patches for pe 8 Pe 27 hosts 0 local and 95 remote patches for pe 15 Pe 29 hosts 0 local and 148 remote patches for pe 15 Pe 11 hosts 0 local and 105 remote patches for pe 8 Pe 9 hosts 0 local and 74 remote patches for pe 8 Pe 12 hosts 0 local and 120 remote patches for pe 8 Pe 6 hosts 0 local and 73 remote patches for pe 8 Pe 1 hosts 0 local and 73 remote patches for pe 8 Pe 5 hosts 0 local and 73 remote patches for pe 8 Pe 4 hosts 0 local and 74 remote patches for pe 8 Pe 3 hosts 0 local and 74 remote patches for pe 8 Pe 18 hosts 0 local and 73 remote patches for pe 15 Pe 20 hosts 0 local and 72 remote patches for pe 15 Pe 25 hosts 0 local and 73 remote patches for pe 15 Pe 17 hosts 0 local and 73 remote patches for pe 15 Pe 16 hosts 0 local and 84 remote patches for pe 15 Pe 21 hosts 0 local and 74 remote patches for pe 15 Pe 26 hosts 0 local and 74 remote patches for pe 15 Pe 28 hosts 0 local and 147 remote patches for pe 15 Info: useSync: 0 useProxySync: 0 Info: Startup phase 10 took 0.0644391 s, 563.965 MB of memory in use Info: Building spanning tree ... send: 1 recv: 0 with branch factor 4 Info: Startup phase 11 took 0.00572395 s, 564.648 MB of memory in use Info: Startup phase 12 took 0.00626993 s, 567.793 MB of memory in use Info: Finished startup at 2.37309 s, 567.875 MB of memory in use Pe 15 has 0 local and 1282 remote patches and 0 local and 15386 remote computes. Pe 8 has 0 local and 1281 remote patches and 0 local and 15372 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 -4134759.2900 375590.1071 0.0000 0.0000 657387.9568 -2871366.5933 297.6985 -3528754.5501 -2868808.5281 297.6985 2250.4649 2338.2862 10194598.5131 2250.4649 2338.2862 LDB: ============= START OF LOAD BALANCING ============== 5.75368 LDB: ============== END OF LOAD BALANCING =============== 5.76349 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.76526 LDB: ============= START OF LOAD BALANCING ============== 16.1716 LDB: Largest compute 40818 load 0.023569 is 0.5% of average load 4.294748 LDB: Average compute 0.002261 is 0.1% of average load 4.294748 LDB: Partitioning computes with target load 0.429475 LDB: Increased migratable compute count from 13182 to 13182 LDB: Largest unpartitionable compute is 0.023569 LDB: ============== END OF LOAD BALANCING =============== 16.1905 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.2235 Info: Initial time: 30 CPUs 0.111902 s/step 0.647582 days/ns 1675.43 MB memory TIMING: 120 CPU: 12.934, 0.104851/step Wall: 14.1899, 0.112435/step, 0.0337305 hours remaining, 1675.433594 MB of memory in use. ENERGY: 120 39764.1187 107716.5081 81943.4513 5126.9015 -4025983.8558 294466.1785 0.0000 0.0000 642332.5699 -2854634.1278 290.8806 -3496966.6977 -2852159.7669 290.1056 -114.8130 -36.3105 10356521.7462 -3.5164 -2.4086 LDB: ============= START OF LOAD BALANCING ============== 18.8437 LDB: ============== END OF LOAD BALANCING =============== 18.8445 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18.8463 LDB: ============= START OF LOAD BALANCING ============== 29.1648 LDB: Largest compute 40818 load 0.023524 is 0.6% of average load 4.262956 LDB: Average compute 0.002260 is 0.1% of average load 4.262956 LDB: TIME 29.1788 LOAD: AVG 4.26296 MAX 5.29192 PROXIES: TOTAL 2975 MAXPE 104 MAXPATCH 4 None MEM: 1704.92 MB LDB: TIME 29.1848 LOAD: AVG 4.26296 MAX 4.91974 PROXIES: TOTAL 2975 MAXPE 104 MAXPATCH 4 TorusLB MEM: 1704.93 MB LDB: ============== END OF LOAD BALANCING =============== 29.2067 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29.2438 Info: Initial time: 30 CPUs 0.107829 s/step 0.624011 days/ns 1713.8 MB memory TIMING: 240 CPU: 25.1142, 0.101501/step Wall: 27.2115, 0.108513/step, 0.0289368 hours remaining, 1713.804688 MB of memory in use. ENERGY: 240 39373.3905 107307.3373 81956.0726 5066.6813 -4014995.1495 292946.9566 0.0000 0.0000 644322.1767 -2844022.5344 291.7816 -3488344.7112 -2841454.3121 291.3486 -1.3468 74.1051 10346901.0430 -0.5443 -0.4499 LDB: ============= START OF LOAD BALANCING ============== 42.1777 LDB: Largest compute 40818 load 0.029458 is 0.5% of average load 5.377851 LDB: Average compute 0.002857 is 0.1% of average load 5.377851 LDB: TIME 42.1918 LOAD: AVG 5.37785 MAX 6.1966 PROXIES: TOTAL 2975 MAXPE 104 MAXPATCH 4 None MEM: 1781.8 MB LDB: TIME 42.1934 LOAD: AVG 5.37785 MAX 6.1966 PROXIES: TOTAL 2975 MAXPE 104 MAXPATCH 4 RefineTorusLB MEM: 1781.8 MB LDB: TIME 42.2566 LOAD: AVG 5.37785 MAX 5.44386 PROXIES: TOTAL 3295 MAXPE 161 MAXPATCH 4 RefineTorusLB MEM: 1781.8 MB LDB: ============== END OF LOAD BALANCING =============== 42.2656 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42.2986 Info: Initial time: 30 CPUs 0.107782 s/step 0.623738 days/ns 1795.81 MB memory TIMING: 360 CPU: 37.3593, 0.102043/step Wall: 40.2665, 0.108792/step, 0.0253848 hours remaining, 1795.812500 MB of memory in use. ENERGY: 360 39178.5541 106844.6031 81972.3498 5058.4018 -4005367.1891 288152.0605 0.0000 0.0000 646417.2300 -2837743.9898 292.7304 -3484161.2198 -2835144.3900 292.3497 -110.3079 -37.2956 10354869.3531 2.3890 2.2541 LDB: ============= START OF LOAD BALANCING ============== 55.2896 LDB: Largest compute 41518 load 0.030674 is 0.6% of average load 5.439048 LDB: Average compute 0.002858 is 0.1% of average load 5.439048 LDB: TIME 55.3035 LOAD: AVG 5.43905 MAX 5.61366 PROXIES: TOTAL 2975 MAXPE 104 MAXPATCH 4 None MEM: 1907.55 MB LDB: TIME 55.3051 LOAD: AVG 5.43905 MAX 5.61366 PROXIES: TOTAL 3295 MAXPE 161 MAXPATCH 4 RefineTorusLB MEM: 1907.55 MB LDB: TIME 55.3256 LOAD: AVG 5.43905 MAX 5.5058 PROXIES: TOTAL 3295 MAXPE 161 MAXPATCH 4 RefineTorusLB MEM: 1907.55 MB LDB: ============== END OF LOAD BALANCING =============== 55.3291 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55.3621 Info: Benchmark time: 30 CPUs 0.108267 s/step 0.626548 days/ns 1900.58 MB memory TIMING: 480 CPU: 49.7754, 0.103468/step Wall: 53.3314, 0.108875/step, 0.0217749 hours remaining, 1900.578125 MB of memory in use. ENERGY: 480 38840.5592 107368.6263 81808.2411 5118.5113 -4000563.1215 286879.9949 0.0000 0.0000 649303.2428 -2831243.9459 294.0373 -3480547.1887 -2828728.6698 293.1701 -64.0383 11.6442 10354107.4769 3.0720 3.0434 Info: Benchmark time: 30 CPUs 0.108313 s/step 0.626812 days/ns 1898.82 MB memory TIMING: 600 CPU: 62.1196, 0.102868/step Wall: 66.3292, 0.108314/step, 0.0180524 hours remaining, 1898.820312 MB of memory in use. ENERGY: 600 39225.3408 107466.2231 81900.6698 5105.7278 -3994791.0728 285198.4987 0.0000 0.0000 650070.3008 -2825824.3117 294.3847 -3475894.6125 -2823273.8523 293.9203 -89.6265 -12.6153 10360969.8919 2.1456 2.1658 Info: Benchmark time: 30 CPUs 0.108274 s/step 0.626587 days/ns 1898.19 MB memory TIMING: 720 CPU: 74.4577, 0.102818/step Wall: 79.3223, 0.108276/step, 0.0144368 hours remaining, 1898.191406 MB of memory in use. ENERGY: 720 39345.5199 107301.6643 81914.1950 5084.8845 -3989913.3627 283455.0314 0.0000 0.0000 650828.8001 -2821983.2675 294.7282 -3472812.0676 -2819398.8738 294.4771 -95.0719 -19.6929 10357857.7270 3.5629 3.4851 Info: Benchmark time: 30 CPUs 0.10822 s/step 0.626275 days/ns 1932.63 MB memory TIMING: 840 CPU: 86.8018, 0.102868/step Wall: 92.3089, 0.108222/step, 0.0108222 hours remaining, 1932.632812 MB of memory in use. ENERGY: 840 39004.8277 107389.3445 82182.5802 5136.3942 -3987721.4764 283358.5766 0.0000 0.0000 652385.2303 -2818264.5230 295.4330 -3470649.7533 -2815610.5675 295.0104 -58.9385 17.1441 10362377.4221 0.1174 0.1668 Info: Benchmark time: 30 CPUs 0.108195 s/step 0.626127 days/ns 1917.32 MB memory TIMING: 960 CPU: 99.1489, 0.102893/step Wall: 105.292, 0.108196/step, 0.00721307 hours remaining, 1917.316406 MB of memory in use. ENERGY: 960 39262.3627 107111.4300 82096.4348 5137.7835 -3986181.0051 283288.9484 0.0000 0.0000 652966.0328 -2816318.0130 295.6960 -3469284.0458 -2813761.9045 295.4488 -96.6856 -21.7774 10359479.7782 0.7397 0.7708 Info: Benchmark time: 30 CPUs 0.108198 s/step 0.626144 days/ns 1933.6 MB memory TIMING: 1080 CPU: 111.49, 0.102843/step Wall: 118.276, 0.108199/step, 0.00360665 hours remaining, 1933.597656 MB of memory in use. ENERGY: 1080 39052.5705 107371.1507 82130.9468 5123.8435 -3983747.1132 283468.7501 0.0000 0.0000 653337.1672 -2813262.6845 295.8641 -3466599.8517 -2810790.0236 295.7477 -57.6195 16.8763 10360833.9700 -5.3720 -5.3643 TIMING: 1200 CPU: 123.868, 0.103151/step Wall: 131.285, 0.108407/step, 0 hours remaining, 1917.960938 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 39172.6473 107534.5465 82026.8226 5094.6872 -3981566.2628 283037.1972 0.0000 0.0000 654076.3879 -2810623.9741 296.1988 -3464700.3620 -2808063.0459 296.2239 -50.2069 25.9262 10366346.4071 0.5029 0.6086 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 0.110 seconds(file I/O: 0.110 secs), 1939.547 MB of memory in use The last velocity output (seq=-2) takes 0.257 seconds(file I/O: 0.152 secs), 1939.547 MB of memory in use ==================================================== WallClock: 133.879807 CPUTime: 124.798027 Memory: 1939.546875 MB