TACC: Starting up job 6245009 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 2.718 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 16 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.021 seconds. Info: Built with CUDA version 6050 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 6 physical rank 6 will use CUDA device of pe 8 Pe 14 physical rank 14 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 7 physical rank 7 will use CUDA device of pe 8 Pe 9 physical rank 9 will use CUDA device of pe 8 Pe 12 physical rank 12 will use CUDA device of pe 8 Pe 4 physical rank 4 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 1 physical rank 1 will use CUDA device of pe 8 Pe 0 physical rank 0 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 240 c442-002.stampede.tacc.utexas.edu tg455591 Info: Running on 240 processors, 16 nodes, 16 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.63383 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Pe 29 physical rank 14 will use CUDA device of pe 15 Pe 26 physical rank 11 will use CUDA device of pe 15 Pe 22 physical rank 7 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 17 physical rank 2 will use CUDA device of pe 15 Pe 16 physical rank 1 will use CUDA device of pe 15 Pe 20 physical rank 5 will use CUDA device of pe 15 Pe 19 physical rank 4 will use CUDA device of pe 15 Pe 27 physical rank 12 will use CUDA device of pe 15 Pe 25 physical rank 10 will use CUDA device of pe 15 Pe 28 physical rank 13 will use CUDA device of pe 15 Pe 23 physical rank 8 will use CUDA device of pe 15 Pe 21 physical rank 6 will use CUDA device of pe 15 Pe 15 physical rank 0 binding to CUDA device 0 on c442-404.stampede.tacc.utexas.edu: 'Tesla K20m' Mem: 4799MB Rev: 3.5 Info: 150.434 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 1450771210 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: 0.018914 Info: Info: Entering startup at 2.06698 s, 165.965 MB of memory in use Info: Startup phase 0 took 0.00983214 s, 165.988 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.0155458 s, 166.367 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: 60 180 Info: OUTPUT PROC LOCATIONS: 120 Info: Updated CUDA LJ table with 130 x 130 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.222756 s, 244.395 MB of memory in use Info: Startup phase 3 took 0.41467 s, 244.398 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 0.00381653 -0.00147192 0.00466031 Info: Startup phase 4 took 0.0383949 s, 365.867 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 0.0555091 s, 365.879 MB of memory in use Info: TORUS A SIZE 240 USING 0 15 30 45 60 75 90 105 120 135 150 165 180 195 210 225 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 226 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0246089 s, 375.113 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 16 18 20 22 ... Info: PME TRANS LOCATIONS: 1 2 4 6 10 12 14 17 19 21 ... Info: PME USING 16 GRID NODES AND 16 TRANS NODES Info: Startup phase 7 took 0.135358 s, 400.25 MB of memory in use Info: Startup phase 8 took 0.00646591 s, 400.301 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0210431 s, 400.352 MB of memory in use Info: CREATING 47811 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 333 unique exclusion lists needing 1076 bytes Pe 17 hosts 0 local and 12 remote patches for pe 15 Pe 24 hosts 0 local and 13 remote patches for pe 15 Pe 26 hosts 0 local and 24 remote patches for pe 15 Pe 27 hosts 0 local and 20 remote patches for pe 15 Pe 28 hosts 0 local and 18 remote patches for pe 15 Pe 21 hosts 0 local and 20 remote patches for pe 15 Pe 22 hosts 0 local and 21 remote patches for pe 15 Pe 18 hosts 0 local and 11 remote patches for pe 15 Pe 15 hosts 0 local and 19 remote patches for pe 15 Pe 23 hosts 0 local and 9 remote patches for pe 15 Pe 20 hosts 0 local and 12 remote patches for pe 15 Pe 16 hosts 0 local and 13 remote patches for pe 15 Pe 19 hosts 0 local and 9 remote patches for pe 15 Pe 25 hosts 0 local and 12 remote patches for pe 15 Pe 29 hosts 0 local and 25 remote patches for pe 15 Pe 1 hosts 0 local and 12 remote patches for pe 8 Pe 3 hosts 0 local and 14 remote patches for pe 8 Pe 14 hosts 0 local and 31 remote patches for pe 8 Pe 5 hosts 0 local and 22 remote patches for pe 8 Pe 12 hosts 0 local and 17 remote patches for pe 8 Pe 9 hosts 0 local and 14 remote patches for pe 8 Pe 11 hosts 0 local and 19 remote patches for pe 8 Pe 10 hosts 0 local and 24 remote patches for pe 8 Pe 2 hosts 0 local and 9 remote patches for pe 8 Pe 7 hosts 0 local and 13 remote patches for pe 8 Pe 13 hosts 0 local and 17 remote patches for pe 8 Pe 6 hosts 0 local and 13 remote patches for pe 8 Pe 4 hosts 0 local and 19 remote patches for pe 8 Pe 8 hosts 0 local and 11 remote patches for pe 8 Info: Startup phase 10 took 0.0334041 s, 416.215 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 0.00576282 s, 416.324 MB of memory in use Info: Startup phase 12 took 0.000245094 s, 416.371 MB of memory in use Info: Finished startup at 3.05057 s, 416.457 MB of memory in use Pe 15 has 0 local and 238 remote patches and 0 local and 1932 remote computes. Pe 8 has 0 local and 235 remote patches and 0 local and 1806 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 -4134759.2911 375590.1070 0.0000 0.0000 657104.6027 -2871649.9486 297.5702 -3528754.5512 -2869091.8417 297.5702 2249.6127 2337.4650 10194598.5131 2249.6127 2337.4650 LDB: ============= START OF LOAD BALANCING ============== 3.68521 LDB: ============== END OF LOAD BALANCING =============== 3.70761 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.70946 LDB: ============= START OF LOAD BALANCING ============== 5.60364 LDB: Largest compute 42282 load 0.023373 is 2.9% of average load 0.797811 LDB: Average compute 0.002267 is 0.3% of average load 0.797811 LDB: Partitioning computes with target load 0.079781 LDB: Increased migratable compute count from 13182 to 13182 LDB: Largest unpartitionable compute is 0.023373 LDB: ============== END OF LOAD BALANCING =============== 5.64365 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.70266 Info: Initial time: 240 CPUs 0.0200059 s/step 0.115775 days/ns 588.305 MB memory TIMING: 120 CPU: 2.12768, 0.0165642/step Wall: 2.73013, 0.0210363/step, 0.00631088 hours remaining, 588.304688 MB of memory in use. ENERGY: 120 39324.2444 107367.8166 81884.5070 5097.1147 -4029504.1340 297717.0820 0.0000 0.0000 642085.7615 -2856027.6078 290.7689 -3498113.3693 -2853560.0736 289.9369 -27.3855 51.8428 10349924.9875 -7.5297 -6.6360 LDB: ============= START OF LOAD BALANCING ============== 6.18427 LDB: ============== END OF LOAD BALANCING =============== 6.18471 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6.18677 LDB: ============= START OF LOAD BALANCING ============== 8.08058 LDB: Largest compute 42282 load 0.023325 is 2.9% of average load 0.795762 LDB: Average compute 0.002267 is 0.3% of average load 0.795762 LDB: TIME 8.09841 LOAD: AVG 0.795762 MAX 1.14496 PROXIES: TOTAL 6631 MAXPE 33 MAXPATCH 8 None MEM: 611.723 MB LDB: TIME 8.1059 LOAD: AVG 0.795762 MAX 0.936882 PROXIES: TOTAL 6631 MAXPE 33 MAXPATCH 8 TorusLB MEM: 611.734 MB LDB: ============== END OF LOAD BALANCING =============== 8.14887 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8.20982 Info: Initial time: 240 CPUs 0.0197876 s/step 0.114512 days/ns 617.266 MB memory TIMING: 240 CPU: 4.12937, 0.0166808/step Wall: 5.23687, 0.0208895/step, 0.00557053 hours remaining, 617.265625 MB of memory in use. ENERGY: 240 39002.7246 107360.1068 82028.1741 5100.3327 -4015982.6149 292626.4643 0.0000 0.0000 645443.8698 -2844420.9426 292.2896 -3489864.8124 -2841875.8724 291.6354 -3.8552 72.3713 10344598.5684 1.0419 1.0913 LDB: ============= START OF LOAD BALANCING ============== 10.6139 LDB: Largest compute 42282 load 0.029978 is 3.0% of average load 1.007977 LDB: Average compute 0.002847 is 0.3% of average load 1.007977 LDB: TIME 10.6318 LOAD: AVG 1.00798 MAX 1.16762 PROXIES: TOTAL 6631 MAXPE 33 MAXPATCH 8 None MEM: 623.07 MB LDB: TIME 10.6337 LOAD: AVG 1.00798 MAX 1.16762 PROXIES: TOTAL 6631 MAXPE 33 MAXPATCH 8 RefineTorusLB MEM: 623.07 MB LDB: TIME 10.65 LOAD: AVG 1.00798 MAX 1.14992 PROXIES: TOTAL 7060 MAXPE 42 MAXPATCH 8 RefineTorusLB MEM: 623.07 MB LDB: ============== END OF LOAD BALANCING =============== 10.6623 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10.7154 Info: Initial time: 240 CPUs 0.0200529 s/step 0.116047 days/ns 629.484 MB memory TIMING: 360 CPU: 6.10107, 0.0164308/step Wall: 7.7451, 0.0209019/step, 0.00487711 hours remaining, 629.484375 MB of memory in use. ENERGY: 360 38951.9214 107087.5002 82142.5077 5129.9732 -4006582.7837 289587.8864 0.0000 0.0000 647315.6056 -2836367.3893 293.1372 -3483682.9949 -2833806.5610 292.6607 9.8381 83.7754 10349506.3173 2.7010 2.6032 LDB: ============= START OF LOAD BALANCING ============== 13.1252 LDB: Largest compute 42282 load 0.030125 is 2.9% of average load 1.022300 LDB: Average compute 0.002852 is 0.3% of average load 1.022300 LDB: TIME 13.143 LOAD: AVG 1.0223 MAX 1.15794 PROXIES: TOTAL 6631 MAXPE 33 MAXPATCH 8 None MEM: 640.867 MB LDB: TIME 13.1448 LOAD: AVG 1.0223 MAX 1.15794 PROXIES: TOTAL 7060 MAXPE 42 MAXPATCH 8 RefineTorusLB MEM: 640.867 MB LDB: TIME 13.1582 LOAD: AVG 1.0223 MAX 1.15794 PROXIES: TOTAL 7016 MAXPE 41 MAXPATCH 8 RefineTorusLB MEM: 640.867 MB LDB: ============== END OF LOAD BALANCING =============== 13.1679 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13.2218 Info: Benchmark time: 240 CPUs 0.0201001 s/step 0.11632 days/ns 641.746 MB memory TIMING: 480 CPU: 8.01878, 0.0159809/step Wall: 10.254, 0.0209075/step, 0.00418151 hours remaining, 641.746094 MB of memory in use. ENERGY: 480 39126.2419 107742.7859 82037.3034 5115.9305 -3999498.8541 286730.4715 0.0000 0.0000 648653.9161 -2830092.2048 293.7433 -3478746.1209 -2827599.5710 293.4895 -10.3786 62.2613 10349928.1681 2.0365 2.0760 Info: Benchmark time: 240 CPUs 0.0202996 s/step 0.117475 days/ns 652.25 MB memory TIMING: 600 CPU: 9.8725, 0.0154477/step Wall: 12.6902, 0.0203013/step, 0.00338355 hours remaining, 652.250000 MB of memory in use. ENERGY: 600 39100.4132 107203.8124 82064.4028 5076.9435 -3992807.4599 284965.7692 0.0000 0.0000 650024.5958 -2824371.5230 294.3640 -3474396.1188 -2821776.0931 294.1372 -73.2122 0.0746 10350534.5750 1.9025 1.8468 Info: Benchmark time: 240 CPUs 0.0202603 s/step 0.117247 days/ns 656.754 MB memory TIMING: 720 CPU: 11.7192, 0.0153893/step Wall: 15.1216, 0.0202618/step, 0.00270158 hours remaining, 656.753906 MB of memory in use. ENERGY: 720 39077.3377 107392.0106 82106.4439 5092.5257 -3988259.7508 283361.0307 0.0000 0.0000 652126.9650 -2819103.4371 295.3160 -3471230.4022 -2816546.6233 294.9060 -117.8627 -44.1537 10351423.6079 0.4039 0.4324 Info: Benchmark time: 240 CPUs 0.0203127 s/step 0.11755 days/ns 660.828 MB memory TIMING: 840 CPU: 13.5319, 0.015106/step Wall: 17.5593, 0.0203142/step, 0.00203142 hours remaining, 660.828125 MB of memory in use. ENERGY: 840 38962.7503 107544.4492 82050.7733 5120.1384 -3985559.9539 283646.2251 0.0000 0.0000 653260.0878 -2814975.5297 295.8292 -3468235.6176 -2812400.4914 295.4254 -47.3450 27.3824 10362879.8418 0.8678 0.9308 Info: Benchmark time: 240 CPUs 0.0203817 s/step 0.11795 days/ns 665.277 MB memory TIMING: 960 CPU: 15.3947, 0.0155227/step Wall: 20.0053, 0.0203832/step, 0.00135888 hours remaining, 665.277344 MB of memory in use. ENERGY: 960 39014.2440 107543.1267 82083.1315 5204.9340 -3981443.0131 281406.7521 0.0000 0.0000 653748.9759 -2812441.8487 296.0506 -3466190.8247 -2809832.0807 295.9800 -94.5205 -19.7977 10364963.3278 -3.4443 -3.4509 Info: Benchmark time: 240 CPUs 0.0202959 s/step 0.117453 days/ns 652.039 MB memory TIMING: 1080 CPU: 17.2374, 0.015356/step Wall: 22.441, 0.0202976/step, 0.000676585 hours remaining, 652.039062 MB of memory in use. ENERGY: 1080 39191.6360 107118.1245 81972.8070 5174.8582 -3979848.4339 281621.8108 0.0000 0.0000 653933.5720 -2810835.6254 296.1342 -3464769.1974 -2808312.2604 296.2273 -92.6647 -18.9314 10365133.4337 0.9443 0.9045 TIMING: 1200 CPU: 19.0941, 0.0154726/step Wall: 24.8759, 0.0202913/step, 0 hours remaining, 655.375000 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 39292.4433 107596.4855 81928.3323 5151.7430 -3978883.3276 281280.7485 0.0000 0.0000 654853.0096 -2808780.5654 296.5505 -3463633.5750 -2806176.5980 296.3843 -110.6901 -35.7671 10362887.1280 -0.2740 -0.1209 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 0.097 seconds(file I/O: 0.096 secs), 662.102 MB of memory in use The last velocity output (seq=-2) takes 0.198 seconds(file I/O: 0.161 secs), 662.102 MB of memory in use ==================================================== WallClock: 28.159143 CPUTime: 20.263920 Memory: 662.101562 MB