TACC: Starting up job 6245832 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 2.782 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 16 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.015 seconds. Info: Built with CUDA version 6050 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 1 physical rank 1 will use CUDA device of pe 8 Pe 3 physical rank 3 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 12 physical rank 12 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 2 physical rank 2 will use CUDA device of pe 8 Pe 10 physical rank 10 will use CUDA device of pe 8 Pe 13 physical rank 13 will use CUDA device of pe 8 Pe 5 physical rank 5 will use CUDA device of pe 8 Pe 8 physical rank 8 binding to CUDA device 0 on c442-002.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 224 c442-002.stampede.tacc.utexas.edu tg455591 Info: Running on 224 processors, 16 nodes, 16 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.53665 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 143.926 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: REMOVING LOAD FROM NODE 0 Info: REMOVING PATCHES FROM PROCESSOR 0 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 1450771363 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: 0.00806999 Info: Info: Entering startup at 1.62227 s, 158.543 MB of memory in use Pe 16 physical rank 2 will use CUDA device of pe 14 Pe 20 physical rank 6 will use CUDA device of pe 14 Pe 26 physical rank 12 will use CUDA device of pe 14 Pe 15 physical rank 1 will use CUDA device of pe 14 Pe 27 physical rank 13 will use CUDA device of pe 14 Pe 25 physical rank 11 will use CUDA device of pe 14 Pe 23 physical rank 9 will use CUDA device of pe 14 Pe 17 physical rank 3 will use CUDA device of pe 14 Pe 21 physical rank 7 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 22 physical rank 8 will use CUDA device of pe 14 Pe 19 physical rank 5 will use CUDA device of pe 14 Pe 14 physical rank 0 binding to CUDA device 0 on c442-404.stampede.tacc.utexas.edu: 'Tesla K20m' Mem: 4799MB Rev: 3.5 Info: Startup phase 0 took 0.0909181 s, 158.551 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.0116169 s, 158.93 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: 56 168 Info: OUTPUT PROC LOCATIONS: 112 Info: Updated CUDA LJ table with 130 x 130 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.21975 s, 236.965 MB of memory in use Info: Startup phase 3 took 0.142355 s, 236.969 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 -0.00517077 -0.00943077 0.00547462 Info: Startup phase 4 took 0.0382559 s, 350.367 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 0.0566661 s, 350.375 MB of memory in use Info: TORUS A SIZE 224 USING 0 14 28 42 56 70 84 98 112 126 140 154 168 182 196 210 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 211 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0159609 s, 359.586 MB of memory in use Info: PME using 108 and 108 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 5 7 9 11 13 15 17 19 21 ... Info: PME TRANS LOCATIONS: 1 2 4 6 8 10 12 14 16 18 ... Info: PME USING 16 GRID NODES AND 16 TRANS NODES Info: Startup phase 7 took 0.126888 s, 383.98 MB of memory in use Info: Startup phase 8 took 0.00610185 s, 384.027 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.020534 s, 384.121 MB of memory in use Info: CREATING 47699 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 333 unique exclusion lists needing 1076 bytes Pe 15 hosts 0 local and 13 remote patches for pe 14 Pe 14 hosts 0 local and 20 remote patches for pe 14 Pe 18 hosts 0 local and 12 remote patches for pe 14 Pe 17 hosts 0 local and 12 remote patches for pe 14 Pe 24 hosts 0 local and 22 remote patches for pe 14 Pe 16 hosts 0 local and 13 remote patches for pe 14 Pe 20 hosts 0 local and 26 remote patches for pe 14 Pe 19 hosts 0 local and 10 remote patches for pe 14 Pe 23 hosts 0 local and 13 remote patches for pe 14 Pe 25 hosts 0 local and 20 remote patches for pe 14 Pe 27 hosts 0 local and 27 remote patches for pe 14 Pe 26 hosts 0 local and 20 remote patches for pe 14 Pe 22 hosts 0 local and 14 remote patches for pe 14 Pe 21 hosts 0 local and 16 remote patches for pe 14 Pe 8 hosts 0 local and 13 remote patches for pe 8 Pe 5 hosts 0 local and 17 remote patches for pe 8 Pe 3 hosts 0 local and 16 remote patches for pe 8 Pe 6 hosts 0 local and 13 remote patches for pe 8 Pe 12 hosts 0 local and 17 remote patches for pe 8 Pe 1 hosts 0 local and 14 remote patches for pe 8 Pe 2 hosts 0 local and 10 remote patches for pe 8 Pe 11 hosts 0 local and 19 remote patches for pe 8 Pe 4 hosts 0 local and 24 remote patches for pe 8 Pe 13 hosts 0 local and 33 remote patches for pe 8 Pe 7 hosts 0 local and 12 remote patches for pe 8 Pe 9 hosts 0 local and 26 remote patches for pe 8 Pe 10 hosts 0 local and 20 remote patches for pe 8 Info: Startup phase 10 took 0.025172 s, 399.207 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 0.00557303 s, 399.328 MB of memory in use Info: Startup phase 12 took 0.00030303 s, 399.379 MB of memory in use Info: Finished startup at 2.38237 s, 399.445 MB of memory in use Pe 14 has 0 local and 238 remote patches and 0 local and 1932 remote computes. Pe 8 has 0 local and 234 remote patches and 0 local and 1792 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 -4134759.2842 375590.1072 0.0000 0.0000 659497.9741 -2869256.5701 298.6540 -3528754.5442 -2866697.9411 298.6540 2256.1100 2344.0067 10194598.5131 2256.1100 2344.0067 LDB: ============= START OF LOAD BALANCING ============== 3.04699 LDB: ============== END OF LOAD BALANCING =============== 3.05971 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.06152 LDB: ============= START OF LOAD BALANCING ============== 5.04955 LDB: Largest compute 42170 load 0.023278 is 2.7% of average load 0.858685 LDB: Average compute 0.002261 is 0.3% of average load 0.858685 LDB: Partitioning computes with target load 0.085868 LDB: Increased migratable compute count from 13182 to 13182 LDB: Largest unpartitionable compute is 0.023278 LDB: ============== END OF LOAD BALANCING =============== 5.07652 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.13122 Info: Initial time: 224 CPUs 0.021136 s/step 0.122315 days/ns 576.633 MB memory TIMING: 120 CPU: 2.21066, 0.017389/step Wall: 2.82432, 0.0219408/step, 0.00658223 hours remaining, 576.632812 MB of memory in use. ENERGY: 120 39255.6160 107562.3767 81884.1196 5113.7798 -4028095.3050 296993.6912 0.0000 0.0000 642473.6198 -2854812.1019 290.9445 -3497285.7217 -2852241.9443 290.1324 38.2090 115.5448 10340108.5380 -2.2964 -1.4416 LDB: ============= START OF LOAD BALANCING ============== 5.62907 LDB: ============== END OF LOAD BALANCING =============== 5.62948 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.63143 LDB: ============= START OF LOAD BALANCING ============== 7.60686 LDB: Largest compute 42870 load 0.023720 is 2.8% of average load 0.857510 LDB: Average compute 0.002263 is 0.3% of average load 0.857510 LDB: TIME 7.6245 LOAD: AVG 0.85751 MAX 1.18036 PROXIES: TOTAL 6467 MAXPE 35 MAXPATCH 8 None MEM: 601.77 MB LDB: TIME 7.63196 LOAD: AVG 0.85751 MAX 0.969994 PROXIES: TOTAL 6467 MAXPE 35 MAXPATCH 8 TorusLB MEM: 601.781 MB LDB: ============== END OF LOAD BALANCING =============== 7.66955 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7.72524 Info: Initial time: 224 CPUs 0.0206069 s/step 0.119253 days/ns 617.988 MB memory TIMING: 240 CPU: 4.27035, 0.0171641/step Wall: 5.41832, 0.0216167/step, 0.00576444 hours remaining, 617.988281 MB of memory in use. ENERGY: 240 39087.6225 107001.0452 81854.8641 5180.7616 -4014202.2457 291696.8428 0.0000 0.0000 645716.8994 -2843664.2101 292.4132 -3489381.1095 -2841222.5822 291.3974 -13.8037 59.6281 10345715.4475 -0.7968 -0.5767 LDB: ============= START OF LOAD BALANCING ============== 10.2372 LDB: Largest compute 42170 load 0.029427 is 2.7% of average load 1.088469 LDB: Average compute 0.002838 is 0.3% of average load 1.088469 LDB: TIME 10.2545 LOAD: AVG 1.08847 MAX 1.2745 PROXIES: TOTAL 6467 MAXPE 35 MAXPATCH 8 None MEM: 621.539 MB LDB: TIME 10.2563 LOAD: AVG 1.08847 MAX 1.2745 PROXIES: TOTAL 6467 MAXPE 35 MAXPATCH 8 RefineTorusLB MEM: 621.539 MB LDB: TIME 10.2752 LOAD: AVG 1.08847 MAX 1.23421 PROXIES: TOTAL 6885 MAXPE 45 MAXPATCH 8 RefineTorusLB MEM: 621.539 MB LDB: ============== END OF LOAD BALANCING =============== 10.2902 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10.3418 Info: Initial time: 224 CPUs 0.0209386 s/step 0.121173 days/ns 626.645 MB memory TIMING: 360 CPU: 6.30504, 0.0169558/step Wall: 8.03592, 0.0218133/step, 0.00508978 hours remaining, 626.644531 MB of memory in use. ENERGY: 360 39074.3411 107251.4058 81800.5289 5080.4271 -4006721.2972 290298.9384 0.0000 0.0000 647428.3085 -2835787.3474 293.1882 -3483215.6559 -2833225.6120 292.6709 -0.3254 76.4879 10354920.6579 5.8709 5.7819 LDB: ============= START OF LOAD BALANCING ============== 12.8541 LDB: Largest compute 42170 load 0.029525 is 2.7% of average load 1.112758 LDB: Average compute 0.002844 is 0.3% of average load 1.112758 LDB: TIME 12.8713 LOAD: AVG 1.11276 MAX 1.25157 PROXIES: TOTAL 6467 MAXPE 35 MAXPATCH 8 None MEM: 634.738 MB LDB: TIME 12.873 LOAD: AVG 1.11276 MAX 1.25157 PROXIES: TOTAL 6885 MAXPE 45 MAXPATCH 8 RefineTorusLB MEM: 634.738 MB LDB: TIME 12.88 LOAD: AVG 1.11276 MAX 1.25157 PROXIES: TOTAL 6840 MAXPE 43 MAXPATCH 8 RefineTorusLB MEM: 634.738 MB LDB: ============== END OF LOAD BALANCING =============== 12.8836 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12.9339 Info: Benchmark time: 224 CPUs 0.0208945 s/step 0.120917 days/ns 635.207 MB memory TIMING: 480 CPU: 8.21575, 0.0159226/step Wall: 10.6233, 0.0215619/step, 0.00431237 hours remaining, 635.207031 MB of memory in use. ENERGY: 480 39084.6916 107454.8474 82126.2924 5155.7572 -3998610.9435 285973.1049 0.0000 0.0000 649364.0261 -2829452.2238 294.0648 -3478816.2500 -2826836.0892 293.4484 -139.6349 -62.1627 10350655.1539 0.1160 0.0637 Info: Benchmark time: 224 CPUs 0.0209296 s/step 0.12112 days/ns 633.969 MB memory TIMING: 600 CPU: 10.0665, 0.0154227/step Wall: 13.1351, 0.0209312/step, 0.00348853 hours remaining, 633.968750 MB of memory in use. ENERGY: 600 39134.0604 107418.5986 81984.7854 5216.6875 -3992789.8024 285225.5877 0.0000 0.0000 650050.4851 -2823759.5976 294.3757 -3473810.0827 -2821221.8112 294.2153 -93.1760 -20.0107 10354515.7665 2.6350 2.6792 Info: Benchmark time: 224 CPUs 0.0212004 s/step 0.122688 days/ns 642.27 MB memory TIMING: 720 CPU: 11.9252, 0.0154893/step Wall: 15.6793, 0.021202/step, 0.00282694 hours remaining, 642.269531 MB of memory in use. ENERGY: 720 39055.3640 106832.7071 82106.9468 5082.1633 -3988891.6480 284523.1595 0.0000 0.0000 651781.1135 -2819510.1938 295.1594 -3471291.3073 -2816920.2726 294.8360 -22.2207 53.9964 10354841.2954 2.7350 2.8159 Info: Benchmark time: 224 CPUs 0.0211551 s/step 0.122425 days/ns 644.953 MB memory TIMING: 840 CPU: 13.7829, 0.015481/step Wall: 18.2181, 0.0211565/step, 0.00211565 hours remaining, 644.953125 MB of memory in use. ENERGY: 840 39350.8429 107618.9868 81990.8777 5044.1364 -3985264.2436 282382.2781 0.0000 0.0000 652312.3151 -2816564.8068 295.4000 -3468877.1219 -2814035.5961 295.3491 -142.4233 -66.1118 10364647.2922 1.7950 1.8547 Info: Benchmark time: 224 CPUs 0.0212763 s/step 0.123127 days/ns 641.977 MB memory TIMING: 960 CPU: 15.6586, 0.0156309/step Wall: 20.7714, 0.0212777/step, 0.00141852 hours remaining, 641.976562 MB of memory in use. ENERGY: 960 39054.3567 107538.2951 81945.7493 5107.2623 -3985566.8914 283743.5969 0.0000 0.0000 653707.9613 -2814469.6699 296.0320 -3468177.6312 -2811937.5022 295.6121 -44.8445 29.2452 10366507.7618 3.0409 2.8999 Info: Benchmark time: 224 CPUs 0.0212624 s/step 0.123046 days/ns 644.289 MB memory TIMING: 1080 CPU: 17.5463, 0.0157309/step Wall: 23.3231, 0.0212638/step, 0.000708794 hours remaining, 644.289062 MB of memory in use. ENERGY: 1080 39162.8723 107203.8321 81973.0093 5151.7942 -3984027.4126 284068.3370 0.0000 0.0000 654815.9037 -2811651.6639 296.5337 -3466467.5676 -2809088.0458 295.9354 -34.9374 41.5291 10370615.2157 -3.7139 -3.6213 TIMING: 1200 CPU: 19.416, 0.015581/step Wall: 25.8601, 0.0211417/step, 0 hours remaining, 641.621094 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 38916.4186 107237.3185 82164.0945 5162.3570 -3980850.2637 282755.9990 0.0000 0.0000 654065.0725 -2810549.0036 296.1937 -3464614.0761 -2807942.6468 296.2045 -31.3374 41.7740 10370472.0134 3.9897 3.8227 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 0.077 seconds(file I/O: 0.076 secs), 649.777 MB of memory in use The last velocity output (seq=-2) takes 0.161 seconds(file I/O: 0.088 secs), 649.777 MB of memory in use ==================================================== WallClock: 28.460022 CPUTime: 20.414894 Memory: 649.777344 MB