TACC: Starting up job 6245008 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 3.407 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 4 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.013 seconds. Info: Built with CUDA version 6050 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 6 physical rank 6 will use CUDA device of pe 8 Pe 12 physical rank 12 will use CUDA device of pe 8 Pe 13 physical rank 13 will use CUDA device of pe 8 Pe 7 physical rank 7 will use CUDA device of pe 8 Pe 0 physical rank 0 will use CUDA device of pe 8 Pe 2 physical rank 2 will use CUDA device of pe 8 Pe 5 physical rank 5 will use CUDA device of pe 8 Pe 10 physical rank 10 will use CUDA device of pe 8 Pe 11 physical rank 11 will use CUDA device of pe 8 Pe 4 physical rank 4 will use CUDA device of pe 8 Pe 9 physical rank 9 will use CUDA device of pe 8 Pe 14 physical rank 14 will use CUDA device of pe 8 Pe 8 physical rank 8 binding to CUDA device 0 on c557-101.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 60 c557-101.stampede.tacc.utexas.edu tg455591 Info: Running on 60 processors, 4 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.56605 s 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 24 physical rank 9 will use CUDA device of pe 15 Pe 16 physical rank 1 will use CUDA device of pe 15 Pe 29 physical rank 14 will use CUDA device of pe 15 Pe 28 physical rank 13 will use CUDA device of pe 15 Pe 17 physical rank 2 will use CUDA device of pe 15 Pe 20 physical rank 5 will use CUDA device of pe 15 Pe 26 physical rank 11 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 19 physical rank 4 will use CUDA device of pe 15 Pe 18 physical rank 3 will use CUDA device of pe 15 Pe 22 physical rank 7 will use CUDA device of pe 15 Pe 15 physical rank 0 binding to CUDA device 0 on c557-102.stampede.tacc.utexas.edu: 'Tesla K20m' Mem: 4799MB Rev: 3.5 CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 148.859 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 1450737774 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: 0.00804305 Info: Info: Entering startup at 1.65668 s, 164.363 MB of memory in use Info: Startup phase 0 took 0.00201106 s, 164.383 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00733995 s, 164.758 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: 15 45 Info: OUTPUT PROC LOCATIONS: 30 Info: Updated CUDA LJ table with 130 x 130 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.190772 s, 242.785 MB of memory in use Info: Startup phase 3 took 0.137953 s, 242.789 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 -0.00467549 -0.00242444 -0.00288779 Info: Startup phase 4 took 0.0363238 s, 364.227 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 0.0535121 s, 364.238 MB of memory in use Info: TORUS A SIZE 60 USING 0 15 30 45 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 46 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0131161 s, 373.379 MB of memory in use Info: PME using 54 and 54 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 4 GRID NODES AND 4 TRANS NODES Info: Startup phase 7 took 0.12917 s, 452.52 MB of memory in use Info: Startup phase 8 took 0.00466204 s, 452.645 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0360589 s, 445.969 MB of memory in use Info: CREATING 46557 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 38 remote patches for pe 15 Pe 8 hosts 0 local and 37 remote patches for pe 8 Pe 10 hosts 0 local and 56 remote patches for pe 8 Pe 11 hosts 0 local and 43 remote patches for pe 8 Pe 9 hosts 0 local and 36 remote patches for pe 8 Pe 4 hosts 0 local and 37 remote patches for pe 8 Pe 3 hosts 0 local and 37 remote patches for pe 8 Pe 7 hosts 0 local and 37 remote patches for pe 8 Pe 12 hosts 0 local and 47 remote patches for pe 8 Pe 0 hosts 0 local and 37 remote patches for pe 8 Pe 5 hosts 0 local and 37 remote patches for pe 8 Pe 1 hosts 0 local and 53 remote patches for pe 8 Pe 2 hosts 0 local and 62 remote patches for pe 8 Pe 6 hosts 0 local and 60 remote patches for pe 8 Pe 14 hosts 0 local and 81 remote patches for pe 8 Pe 13 hosts 0 local and 76 remote patches for pe 8 Pe 21 hosts 0 local and 37 remote patches for pe 15 Pe 20 hosts 0 local and 36 remote patches for pe 15 Pe 17 hosts 0 local and 74 remote patches for pe 15 Pe 19 hosts 0 local and 37 remote patches for pe 15 Pe 16 hosts 0 local and 37 remote patches for pe 15 Pe 18 hosts 0 local and 37 remote patches for pe 15 Pe 28 hosts 0 local and 68 remote patches for pe 15 Pe 26 hosts 0 local and 36 remote patches for pe 15 Pe 25 hosts 0 local and 36 remote patches for pe 15 Pe 24 hosts 0 local and 37 remote patches for pe 15 Pe 23 hosts 0 local and 37 remote patches for pe 15 Pe 22 hosts 0 local and 61 remote patches for pe 15 Pe 29 hosts 0 local and 85 remote patches for pe 15 Pe 27 hosts 0 local and 84 remote patches for pe 15 Info: Startup phase 10 took 0.053632 s, 465.035 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 0.00489306 s, 465.344 MB of memory in use Info: Startup phase 12 took 0.00243592 s, 466.273 MB of memory in use Info: Finished startup at 2.32856 s, 466.359 MB of memory in use Pe 15 has 0 local and 740 remote patches and 0 local and 7686 remote computes. Pe 8 has 0 local and 736 remote patches and 0 local and 7686 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 -4134759.2822 375590.1069 0.0000 0.0000 657354.5292 -2871400.0133 297.6833 -3528754.5425 -2868841.5814 297.6833 2249.5543 2337.4864 10194598.5131 2249.5543 2337.4864 LDB: ============= START OF LOAD BALANCING ============== 4.16151 LDB: ============== END OF LOAD BALANCING =============== 4.17137 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.17311 LDB: ============= START OF LOAD BALANCING ============== 9.73195 LDB: Largest compute 41728 load 0.023494 is 1.0% of average load 2.390757 LDB: Average compute 0.002267 is 0.1% of average load 2.390757 LDB: Partitioning computes with target load 0.239076 LDB: Increased migratable compute count from 13182 to 13182 LDB: Largest unpartitionable compute is 0.023494 LDB: ============== END OF LOAD BALANCING =============== 9.75229 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9.79706 Info: Initial time: 60 CPUs 0.059671 s/step 0.345318 days/ns 1226.79 MB memory TIMING: 120 CPU: 6.61899, 0.0536252/step Wall: 7.66303, 0.0603133/step, 0.018094 hours remaining, 1226.792969 MB of memory in use. ENERGY: 120 39458.1504 107697.0132 82012.4905 5189.0403 -4028891.2778 296836.8625 0.0000 0.0000 641165.1862 -2856532.5347 290.3520 -3497697.7209 -2854065.3322 289.8946 -31.6537 47.7103 10349612.1283 -0.4228 0.7080 LDB: ============= START OF LOAD BALANCING ============== 11.1847 LDB: ============== END OF LOAD BALANCING =============== 11.1851 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11.1867 LDB: ============= START OF LOAD BALANCING ============== 16.6432 LDB: Largest compute 41728 load 0.024080 is 1.0% of average load 2.366722 LDB: Average compute 0.002267 is 0.1% of average load 2.366722 LDB: TIME 16.6575 LOAD: AVG 2.36672 MAX 2.9654 PROXIES: TOTAL 3958 MAXPE 69 MAXPATCH 4 None MEM: 1316.26 MB LDB: TIME 16.664 LOAD: AVG 2.36672 MAX 2.65475 PROXIES: TOTAL 3958 MAXPE 69 MAXPATCH 4 TorusLB MEM: 1316.27 MB LDB: ============== END OF LOAD BALANCING =============== 16.6909 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.7381 Info: Initial time: 60 CPUs 0.0570314 s/step 0.330043 days/ns 1312.21 MB memory TIMING: 240 CPU: 12.7611, 0.0511839/step Wall: 14.6042, 0.0578433/step, 0.0154249 hours remaining, 1312.210938 MB of memory in use. ENERGY: 240 39232.2653 107166.8167 81911.1584 5172.3901 -4015732.5736 291726.0441 0.0000 0.0000 644510.9620 -2846012.9371 291.8671 -3490523.8991 -2843492.3364 291.2937 -118.0085 -42.8690 10348324.4136 0.2338 0.4194 LDB: ============= START OF LOAD BALANCING ============== 23.5941 LDB: Largest compute 41728 load 0.029910 is 1.0% of average load 2.985730 LDB: Average compute 0.002864 is 0.1% of average load 2.985730 LDB: TIME 23.6083 LOAD: AVG 2.98573 MAX 3.38129 PROXIES: TOTAL 3958 MAXPE 69 MAXPATCH 4 None MEM: 1330.84 MB LDB: TIME 23.6099 LOAD: AVG 2.98573 MAX 3.38129 PROXIES: TOTAL 3958 MAXPE 69 MAXPATCH 4 RefineTorusLB MEM: 1330.84 MB LDB: TIME 23.6439 LOAD: AVG 2.98573 MAX 3.02917 PROXIES: TOTAL 4240 MAXPE 86 MAXPATCH 5 RefineTorusLB MEM: 1330.84 MB LDB: ============== END OF LOAD BALANCING =============== 23.6505 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23.6938 Info: Initial time: 60 CPUs 0.0571329 s/step 0.33063 days/ns 1327.02 MB memory TIMING: 360 CPU: 18.9511, 0.0515838/step Wall: 21.5602, 0.057966/step, 0.0135254 hours remaining, 1327.019531 MB of memory in use. ENERGY: 360 39125.4811 107501.2601 81869.2228 5079.9756 -4007355.8419 289211.4245 0.0000 0.0000 646296.9469 -2838271.5309 292.6759 -3484568.4778 -2835754.4046 292.5612 -40.5922 36.5396 10348288.2375 -0.3724 -0.3658 LDB: ============= START OF LOAD BALANCING ============== 30.5411 LDB: Largest compute 41728 load 0.029788 is 1.0% of average load 3.028626 LDB: Average compute 0.002868 is 0.1% of average load 3.028626 LDB: TIME 30.5553 LOAD: AVG 3.02863 MAX 3.12208 PROXIES: TOTAL 3958 MAXPE 69 MAXPATCH 4 None MEM: 1375.63 MB LDB: TIME 30.557 LOAD: AVG 3.02863 MAX 3.12208 PROXIES: TOTAL 4240 MAXPE 86 MAXPATCH 5 RefineTorusLB MEM: 1375.63 MB LDB: TIME 30.5722 LOAD: AVG 3.02863 MAX 3.07265 PROXIES: TOTAL 4240 MAXPE 86 MAXPATCH 5 RefineTorusLB MEM: 1375.63 MB LDB: ============== END OF LOAD BALANCING =============== 30.576 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30.6187 Info: Benchmark time: 60 CPUs 0.0570498 s/step 0.330149 days/ns 1375.66 MB memory TIMING: 480 CPU: 25.2192, 0.0522337/step Wall: 28.4841, 0.0576992/step, 0.0115398 hours remaining, 1375.660156 MB of memory in use. ENERGY: 480 39311.5868 107436.8121 82183.1861 5071.4705 -4002092.5329 287710.6478 0.0000 0.0000 648050.2226 -2832328.6070 293.4699 -3480378.8296 -2829862.2573 293.0658 -84.2322 -8.7696 10354579.5928 1.6024 1.5944 Info: Benchmark time: 60 CPUs 0.0569755 s/step 0.329719 days/ns 1383.28 MB memory TIMING: 600 CPU: 31.4072, 0.0515672/step Wall: 35.3213, 0.056977/step, 0.00949617 hours remaining, 1383.277344 MB of memory in use. ENERGY: 600 39287.4941 107529.8395 81994.4655 5069.7186 -3996120.9437 285870.2915 0.0000 0.0000 649744.4520 -2826624.6825 294.2371 -3476369.1345 -2824047.6047 293.7449 -86.0967 -11.0130 10354753.0544 -2.4917 -2.5452 Info: Benchmark time: 60 CPUs 0.0570639 s/step 0.330231 days/ns 1389.5 MB memory TIMING: 720 CPU: 37.5943, 0.0515588/step Wall: 42.1691, 0.0570653/step, 0.00760871 hours remaining, 1389.496094 MB of memory in use. ENERGY: 720 39177.1617 107815.2892 82201.8263 5135.3182 -3988318.0279 282487.9609 0.0000 0.0000 650943.1885 -2820557.2832 294.7800 -3471500.4717 -2818021.0339 294.7552 -128.8715 -53.6181 10359794.4302 -1.4510 -1.5720 Info: Benchmark time: 60 CPUs 0.0570556 s/step 0.330183 days/ns 1400.81 MB memory TIMING: 840 CPU: 43.7813, 0.0515588/step Wall: 49.016, 0.057057/step, 0.0057057 hours remaining, 1400.808594 MB of memory in use. ENERGY: 840 38939.1085 107633.9075 82258.3197 5151.8724 -3986399.0447 282429.6000 0.0000 0.0000 651666.9298 -2818319.3069 295.1077 -3469986.2367 -2815768.1592 295.2464 -85.0851 -11.3579 10357995.7118 1.7370 1.7078 Info: Benchmark time: 60 CPUs 0.0570015 s/step 0.32987 days/ns 1396.59 MB memory TIMING: 960 CPU: 49.9874, 0.0517171/step Wall: 55.8563, 0.057003/step, 0.0038002 hours remaining, 1396.585938 MB of memory in use. ENERGY: 960 39356.8415 107550.3277 81959.0857 5185.2142 -3986308.0484 283668.5350 0.0000 0.0000 652664.4936 -2815923.5507 295.5595 -3468588.0443 -2813383.3796 295.3806 -61.3335 11.8459 10363941.1361 0.4666 0.4629 Info: Benchmark time: 60 CPUs 0.0570256 s/step 0.330009 days/ns 1398.89 MB memory TIMING: 1080 CPU: 56.1865, 0.0516588/step Wall: 62.6996, 0.057027/step, 0.0019009 hours remaining, 1398.886719 MB of memory in use. ENERGY: 1080 39332.8260 107583.3876 82122.9544 5204.9892 -3982269.7789 281475.8583 0.0000 0.0000 654152.0027 -2812397.7607 296.2331 -3466549.7633 -2809851.5484 295.8786 -125.3933 -51.6180 10365308.2667 2.8873 2.7818 TIMING: 1200 CPU: 62.3515, 0.0513755/step Wall: 69.5335, 0.056949/step, 0 hours remaining, 1415.671875 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 39073.0867 107135.1712 82143.4297 5079.4166 -3980414.2318 282428.5437 0.0000 0.0000 653844.0245 -2810710.5595 296.0936 -3464554.5840 -2808197.1951 296.0718 -45.2964 31.1455 10367275.6104 2.5426 2.6323 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 0.064 seconds(file I/O: 0.063 secs), 1429.145 MB of memory in use The last velocity output (seq=-2) takes 0.235 seconds(file I/O: 0.175 secs), 1429.145 MB of memory in use ==================================================== WallClock: 72.077713 CPUTime: 63.269382 Memory: 1429.144531 MB