TACC: Starting up job 6245017 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 2.654 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. Pe 4 physical rank 4 will use MIC device of pe 8 Pe 14 physical rank 14 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 1 physical rank 1 will use MIC device of pe 8 Pe 5 physical rank 5 will use MIC device of pe 8 Pe 6 physical rank 6 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 9 physical rank 9 will use MIC device of pe 8 Pe 7 physical rank 7 will use MIC device of pe 8 Pe 13 physical rank 13 will use MIC device of pe 8 Pe 0 physical rank 0 will use MIC device of pe 8 Pe 20 physical rank 5 will use MIC device of pe 15 Pe 21 physical rank 6 will use MIC device of pe 15 Pe 22 physical rank 7 will use MIC device of pe 15 Pe 17 physical rank 2 will use MIC device of pe 15 Pe 26 physical rank 11 will use MIC device of pe 15 Pe 19 physical rank 4 will use MIC device of pe 15 Pe 23 physical rank 8 will use MIC device of pe 15 Pe 28 physical rank 13 will use MIC device of pe 15 Pe 18 physical rank 3 will use MIC device of pe 15 Pe 29 physical rank 14 will use MIC device of pe 15 Pe 25 physical rank 10 will use MIC device of pe 15 Pe 27 physical rank 12 will use MIC device of pe 15 Pe 24 physical rank 9 will use MIC device of pe 15 Pe 16 physical rank 1 will use MIC device of pe 15 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 30 c466-202.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 0.0876222 s Pe 8 physical rank 8 binding to MIC device 0 on c466-202.stampede.tacc.utexas.edu: 240 procs 240 threads Pe 15 physical rank 0 binding to MIC device 0 on c471-201.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: 147.039 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 1450742554 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: 0.0069499 Info: Info: Entering startup at 0.531711 s, 162.781 MB of memory in use Info: Startup phase 0 took 0.00150394 s, 162.793 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00331306 s, 162.984 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: Startup phase 2 took 0.041954 s, 237.703 MB of memory in use Info: Startup phase 3 took 0.149929 s, 237.844 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 0.00235949 0.00187984 0.0108611 Info: Startup phase 4 took 0.0346081 s, 359.133 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 0.055845 s, 361.777 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: MIC-HvD-LDB - Automated HvD LDB Setting DT:2 and HS:50 Info: MIC-HvD-LDB - Automated HvD LDB Setting NumParts { 1, 1, 1 } Info: Startup phase 6 took 0.019249 s, 371.184 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 0.144114 s, 473.969 MB of memory in use Info: Startup phase 8 took 0.00628805 s, 474.566 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0275469 s, 470.098 MB of memory in use Info: CREATING 44120 COMPUTE OBJECTS Info: Found 713 unique exclusion lists needed 5648 bytes Info: MIC SINGLE OFFLOAD: SET Info: MIC DEVICE THRESHOLD: 2 Info: MIC HOST SPLIT: 50 Info: MIC NUM PARTS SELF P1: 1 Info: MIC NUM PARTS PAIR P1: 1 Info: MIC NUM PARTS PAIR P2: 1 Pe 0 hosts 61 local and 0 remote patches for pe 8 Pe 8 hosts 63 local and 0 remote patches for pe 8 Pe 5 hosts 58 local and 0 remote patches for pe 8 Pe 14 hosts 60 local and 0 remote patches for pe 8 Pe 15 hosts 57 local and 0 remote patches for pe 15 Pe 23 hosts 62 local and 0 remote patches for pe 15 Pe 24 hosts 60 local and 0 remote patches for pe 15 Pe 22 hosts 61 local and 0 remote patches for pe 15 Pe 19 hosts 62 local and 0 remote patches for pe 15 Pe 10 hosts 55 local and 0 remote patches for pe 8 Pe 13 hosts 65 local and 0 remote patches for pe 8 Pe 16 hosts 55 local and 0 remote patches for pe 15 Pe 17 hosts 60 local and 0 remote patches for pe 15 Pe 9 hosts 62 local and 0 remote patches for pe 8 Pe 18 hosts 63 local and 0 remote patches for pe 15 Pe 20 hosts 54 local and 0 remote patches for pe 15 Pe 25 hosts 55 local and 0 remote patches for pe 15 Pe 26 hosts 58 local and 0 remote patches for pe 15 Pe 21 hosts 57 local and 0 remote patches for pe 15 Pe 27 hosts 61 local and 0 remote patches for pe 15 Pe 4 hosts 62 local and 0 remote patches for pe 8 Pe 2 hosts 59 local and 0 remote patches for pe 8 Pe 7 hosts 56 local and 0 remote patches for pe 8 Pe 3 hosts 59 local and 0 remote patches for pe 8 Pe 1 hosts 55 local and 0 remote patches for pe 8 Pe 6 hosts 55 local and 0 remote patches for pe 8 Pe 12 hosts 56 local and 0 remote patches for pe 8 Pe 11 hosts 55 local and 0 remote patches for pe 8 Pe 29 hosts 59 local and 0 remote patches for pe 15 Pe 28 hosts 60 local and 0 remote patches for pe 15 Info: Startup phase 10 took 0.0908179 s, 501.598 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 0.00606322 s, 502.293 MB of memory in use Info: Startup phase 12 took 0.00656199 s, 505.34 MB of memory in use Info: Finished startup at 1.11951 s, 505.43 MB of memory in use Pe 15 has 884 local and 0 remote patches and 7693 local and 0 remote computes. Pe 8 has 881 local and 0 remote patches and 7686 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 -4134759.9543 375582.0934 0.0000 0.0000 657781.2669 -2870981.9611 297.8766 -3528763.2280 -2868423.6964 297.8766 2250.8005 2338.6196 10194598.5131 2250.8005 2338.6196 LDB: ============= START OF LOAD BALANCING ============== 23.0459 LDB: ============== END OF LOAD BALANCING =============== 23.0557 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23.0572 LDB: ============= START OF LOAD BALANCING ============== 50.4025 LDB: Largest compute 3986 load 0.143213 is 1.0% of average load 13.664014 LDB: Average compute 0.011100 is 0.1% of average load 13.664014 LDB: Partitioning computes with target load 1.366401 LDB: Increased migratable compute count from 26364 to 26364 LDB: Largest unpartitionable compute is 0.023393 LDB: ============== END OF LOAD BALANCING =============== 50.4219 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50.4542 Info: Initial time: 30 CPUs 0.286407 s/step 1.65745 days/ns 1819 MB memory TIMING: 120 CPU: 48.1797, 0.277683/step Wall: 50.0041, 0.286937/step, 0.0860811 hours remaining, 1819.000000 MB of memory in use. ENERGY: 120 39047.6758 107301.4166 81810.3359 5100.6040 -4028776.4452 297452.7890 0.0000 0.0000 641370.0095 -2856693.6143 290.4447 -3498063.6239 -2854189.1322 289.8642 -11.0844 65.6817 10353338.8813 -2.9426 -1.8344 LDB: ============= START OF LOAD BALANCING ============== 57.2961 LDB: ============== END OF LOAD BALANCING =============== 57.2964 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57.298 LDB: ============= START OF LOAD BALANCING ============== 84.4846 LDB: Largest compute 4015 load 0.141438 is 1.0% of average load 13.586557 LDB: Average compute 0.011062 is 0.1% of average load 13.586557 LDB: TIME 84.5009 LOAD: AVG 13.5866 MAX 27.181 PROXIES: TOTAL 2975 MAXPE 104 MAXPATCH 4 None MEM: 1908 MB LDB: TIME 84.5157 LOAD: AVG 13.5866 MAX 16.9627 PROXIES: TOTAL 3419 MAXPE 186 MAXPATCH 5 TorusLB MEM: 1908.02 MB LDB: ============== END OF LOAD BALANCING =============== 84.5378 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 84.5726 Info: Initial time: 30 CPUs 0.281917 s/step 1.63146 days/ns 1937.98 MB memory TIMING: 240 CPU: 81.0977, 0.274317/step Wall: 83.9245, 0.28267/step, 0.0753787 hours remaining, 1937.976562 MB of memory in use. ENERGY: 240 38969.0535 107126.2431 81866.4790 5134.8161 -4016135.8454 292405.2463 0.0000 0.0000 644940.2560 -2845693.7513 292.0615 -3490634.0074 -2843215.5343 291.2929 -26.3708 50.5305 10350904.8931 -0.4370 -0.3202 LDB: ============= START OF LOAD BALANCING ============== 106.395 LDB: Largest compute 4061 load 0.183838 is 1.1% of average load 17.228809 LDB: Average compute 0.013876 is 0.1% of average load 17.228809 LDB: TIME 106.412 LOAD: AVG 17.2288 MAX 21.3896 PROXIES: TOTAL 2975 MAXPE 104 MAXPATCH 4 None MEM: 2012.66 MB LDB: TIME 106.415 LOAD: AVG 17.2288 MAX 21.3896 PROXIES: TOTAL 3419 MAXPE 186 MAXPATCH 5 RefineTorusLB MEM: 2012.66 MB LDB: TIME 106.662 LOAD: AVG 17.2288 MAX 21.3896 PROXIES: TOTAL 3676 MAXPE 177 MAXPATCH 7 RefineTorusLB MEM: 2012.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 106.665 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 106.696 Info: Initial time: 30 CPUs 0.181779 s/step 1.05196 days/ns 2015.79 MB memory TIMING: 360 CPU: 102.549, 0.178764/step Wall: 106.04, 0.184292/step, 0.0430016 hours remaining, 2015.789062 MB of memory in use. ENERGY: 360 39154.2500 107200.0822 81998.7731 5070.7892 -4006966.5599 289029.8671 0.0000 0.0000 647201.7506 -2837311.0477 293.0856 -3484512.7984 -2834733.6552 292.2714 -23.9295 52.3410 10350223.1121 2.1919 2.2123 LDB: ============= START OF LOAD BALANCING ============== 128.538 LDB: Largest compute 3986 load 0.186776 is 1.1% of average load 17.239877 LDB: Average compute 0.013891 is 0.1% of average load 17.239877 LDB: TIME 128.554 LOAD: AVG 17.2399 MAX 21.4301 PROXIES: TOTAL 2975 MAXPE 104 MAXPATCH 4 None MEM: 2080.73 MB LDB: TIME 128.558 LOAD: AVG 17.2399 MAX 21.4301 PROXIES: TOTAL 3419 MAXPE 186 MAXPATCH 5 RefineTorusLB MEM: 2080.73 MB LDB: TIME 128.815 LOAD: AVG 17.2399 MAX 21.4301 PROXIES: TOTAL 3720 MAXPE 173 MAXPATCH 6 RefineTorusLB MEM: 2080.73 MB LDB: ============== END OF LOAD BALANCING =============== 128.825 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 128.859 Info: Benchmark time: 30 CPUs 0.182958 s/step 1.05878 days/ns 2081.38 MB memory TIMING: 480 CPU: 124.176, 0.180223/step Wall: 128.316, 0.185633/step, 0.0371266 hours remaining, 2081.382812 MB of memory in use. ENERGY: 480 38994.6073 107422.4924 82000.2589 5194.0061 -3997882.6976 285939.8269 0.0000 0.0000 648318.3623 -2830013.1438 293.5913 -3478331.5061 -2827444.5686 293.1984 -90.4608 -14.4033 10353981.5237 -1.0317 -1.0429 Info: Benchmark time: 30 CPUs 0.181458 s/step 1.0501 days/ns 2132.02 MB memory TIMING: 600 CPU: 145.518, 0.177848/step Wall: 150.091, 0.18146/step, 0.0302433 hours remaining, 2132.015625 MB of memory in use. ENERGY: 600 39070.3545 107369.6790 81994.6803 5108.3096 -3994056.4560 285266.3602 0.0000 0.0000 649658.8398 -2825588.2326 294.1983 -3475247.0724 -2823014.0326 294.1272 -89.3962 -14.1817 10354838.4504 -0.5848 -0.6535 Info: Benchmark time: 30 CPUs 0.18305 s/step 1.05932 days/ns 2181.82 MB memory TIMING: 720 CPU: 167.079, 0.179673/step Wall: 172.057, 0.183052/step, 0.024407 hours remaining, 2181.820312 MB of memory in use. ENERGY: 720 39199.1562 107150.7208 81890.6136 5109.8231 -3991094.3015 284566.5944 0.0000 0.0000 650804.6183 -2822372.7750 294.7172 -3473177.3934 -2819820.7193 294.4644 -99.1964 -21.3929 10356255.3787 4.8149 4.7251 Info: Benchmark time: 30 CPUs 0.181384 s/step 1.04968 days/ns 2178.22 MB memory TIMING: 840 CPU: 188.445, 0.178056/step Wall: 193.823, 0.181386/step, 0.0181386 hours remaining, 2178.222656 MB of memory in use. ENERGY: 840 39293.3201 107221.4174 82019.8356 5074.2740 -3986581.7191 283799.4925 0.0000 0.0000 651095.8182 -2818077.5614 294.8491 -3469173.3796 -2815512.0052 295.0634 -58.5568 16.7167 10358627.1353 0.0617 0.0092 Info: Benchmark time: 30 CPUs 0.182267 s/step 1.05478 days/ns 2186.58 MB memory TIMING: 960 CPU: 209.92, 0.178956/step Wall: 215.696, 0.182269/step, 0.0121512 hours remaining, 2186.582031 MB of memory in use. ENERGY: 960 39315.4475 107414.7897 82107.7285 5137.3247 -3986002.9234 284843.7681 0.0000 0.0000 652017.6461 -2815166.2187 295.2665 -3467183.8648 -2812595.7724 295.5761 -32.7494 42.5954 10361510.2124 1.8100 1.7321 Info: Benchmark time: 30 CPUs 0.182167 s/step 1.05421 days/ns 2170.17 MB memory TIMING: 1080 CPU: 231.376, 0.178798/step Wall: 237.556, 0.182169/step, 0.00607231 hours remaining, 2170.171875 MB of memory in use. ENERGY: 1080 39278.5076 107471.2626 82074.8199 5098.7417 -3983438.9514 282897.8175 0.0000 0.0000 653095.6017 -2813522.2005 295.7547 -3466617.8022 -2810925.7254 295.7927 -84.7429 -7.9366 10368552.3166 2.8023 2.7447 TIMING: 1200 CPU: 252.792, 0.178465/step Wall: 259.391, 0.181956/step, 0 hours remaining, 2171.164062 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 39437.4653 107727.8678 82071.6483 5164.1083 -3981013.3826 281999.6818 0.0000 0.0000 653868.0763 -2810744.5348 296.1045 -3464612.6112 -2808195.9117 296.2700 -92.8864 -16.5585 10366739.7177 3.5504 3.4658 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 0.176 seconds(file I/O: 0.175 secs), 2196.492 MB of memory in use The last velocity output (seq=-2) takes 0.244 seconds(file I/O: 0.074 secs), 2196.492 MB of memory in use ==================================================== WallClock: 260.685333 CPUTime: 253.576447 Memory: 2196.492188 MB TACC: Shutdown complete. Exiting.