TACC: Starting up job 6245829 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Charmrun> started all node programs in 4.038 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 2 unique compute nodes (16-way SMP). Charm++> cpu topology info is gathered in 0.013 seconds. Info: Built with CUDA version 6050 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 10 physical rank 10 will use CUDA device of pe 8 Pe 13 physical rank 13 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 3 physical rank 3 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 4 physical rank 4 will use CUDA device of pe 8 Pe 11 physical rank 11 will use CUDA device of pe 8 Pe 1 physical rank 1 will use CUDA device of pe 8 Pe 8 physical rank 8 binding to CUDA device 0 on c443-404.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 28 c443-404.stampede.tacc.utexas.edu tg455591 Info: Running on 28 processors, 2 nodes, 2 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.55299 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 142.113 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 Pe 17 physical rank 3 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 23 physical rank 9 will use CUDA device of pe 14 TCL: Suspending until startup complete. Pe 18 physical rank 4 will use CUDA device of pe 14 Pe 27 physical rank 13 will use CUDA device of pe 14 Pe 16 physical rank 2 will use CUDA device of pe 14 Pe 22 physical rank 8 will use CUDA device of pe 14 Pe 24 physical rank 10 will use CUDA device of pe 14 Pe 25 physical rank 11 will use CUDA device of pe 14 Pe 19 physical rank 5 will use CUDA device of pe 14 Pe 20 physical rank 6 will use CUDA device of pe 14 Pe 21 physical rank 7 will use CUDA device of pe 14 Pe 14 physical rank 0 binding to CUDA device 0 on c443-501.stampede.tacc.utexas.edu: 'Tesla K20m' Mem: 4799MB Rev: 3.5 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 1450771493 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: 0.00796795 Info: Info: Entering startup at 1.63797 s, 156.715 MB of memory in use Info: Startup phase 0 took 0.00164104 s, 156.723 MB of memory in use Warning: an empty exclusion signature with index 709! Info: Startup phase 1 took 0.00581598 s, 156.914 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 22 Info: OUTPUT PROC LOCATIONS: 14 Info: Updated CUDA LJ table with 130 x 130 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.191655 s, 308.195 MB of memory in use Info: Startup phase 3 took 0.135343 s, 308.344 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 -0.000195403 -0.00458117 0.00326815 Info: Startup phase 4 took 0.0345469 s, 421.52 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 0.0558982 s, 424.535 MB of memory in use Info: TORUS A SIZE 28 USING 0 14 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 15 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0118239 s, 433.652 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 8 9 10 ... Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 7 8 9 10 ... Info: PME USING 2 GRID NODES AND 2 TRANS NODES Info: Startup phase 7 took 0.153031 s, 522.879 MB of memory in use Info: Startup phase 8 took 0.00623584 s, 523.336 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0146 s, 511.477 MB of memory in use Info: CREATING 46333 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 333 unique exclusion lists needing 1076 bytes Pe 9 hosts 0 local and 78 remote patches for pe 8 Pe 12 hosts 0 local and 92 remote patches for pe 8 Pe 8 hosts 0 local and 79 remote patches for pe 8 Pe 0 hosts 0 local and 79 remote patches for pe 8 Pe 10 hosts 0 local and 93 remote patches for pe 8 Pe 13 hosts 0 local and 171 remote patches for pe 8 Pe 11 hosts 0 local and 139 remote patches for pe 8 Pe 6 hosts 0 local and 79 remote patches for pe 8 Pe 5 hosts 0 local and 78 remote patches for pe 8 Pe 22 hosts 0 local and 77 remote patches for pe 14 Pe 20 hosts 0 local and 78 remote patches for pe 14 Pe 25 hosts 0 local and 92 remote patches for pe 14 Pe 14 hosts 0 local and 87 remote patches for pe 14 Pe 19 hosts 0 local and 79 remote patches for pe 14 Pe 2 hosts 0 local and 78 remote patches for pe 8 Pe 1 hosts 0 local and 79 remote patches for pe 8 Pe 4 hosts 0 local and 79 remote patches for pe 8 Pe 3 hosts 0 local and 79 remote patches for pe 8 Pe 7 hosts 0 local and 78 remote patches for pe 8 Pe 15 hosts 0 local and 84 remote patches for pe 14 Pe 18 hosts 0 local and 77 remote patches for pe 14 Pe 16 hosts 0 local and 78 remote patches for pe 14 Pe 17 hosts 0 local and 79 remote patches for pe 14 Pe 23 hosts 0 local and 79 remote patches for pe 14 Pe 26 hosts 0 local and 157 remote patches for pe 14 Pe 24 hosts 0 local and 79 remote patches for pe 14 Pe 21 hosts 0 local and 79 remote patches for pe 14 Pe 27 hosts 0 local and 157 remote patches for pe 14 Info: Startup phase 10 took 0.064091 s, 542.074 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 0.00445008 s, 542.684 MB of memory in use Info: Startup phase 12 took 0.00816107 s, 546.785 MB of memory in use Info: Finished startup at 2.32526 s, 546.859 MB of memory in use Pe 14 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 -4134759.2856 375590.1063 0.0000 0.0000 657571.3848 -2871183.1616 297.7815 -3528754.5464 -2868625.0169 297.7815 2250.2606 2338.0521 10194598.5131 2250.2606 2338.0521 LDB: ============= START OF LOAD BALANCING ============== 5.72225 LDB: ============== END OF LOAD BALANCING =============== 5.73171 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.73323 LDB: ============= START OF LOAD BALANCING ============== 16.1378 LDB: Largest compute 41504 load 0.023381 is 0.5% of average load 4.543557 LDB: Average compute 0.002257 is 0.0% of average load 4.543557 LDB: Partitioning computes with target load 0.454356 LDB: Increased migratable compute count from 13182 to 13182 LDB: Largest unpartitionable compute is 0.023381 LDB: ============== END OF LOAD BALANCING =============== 16.1564 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.1866 Info: Initial time: 28 CPUs 0.112105 s/step 0.648754 days/ns 1644.59 MB memory TIMING: 120 CPU: 12.94, 0.105009/step Wall: 14.1844, 0.112606/step, 0.0337818 hours remaining, 1644.589844 MB of memory in use. ENERGY: 120 39345.5172 106987.9272 81678.9024 5078.2263 -4026201.6923 294427.8671 0.0000 0.0000 641241.7625 -2857441.4896 290.3867 -3498683.2521 -2854937.4781 289.7620 -98.6691 -21.6866 10354790.5069 -4.3518 -3.5597 LDB: ============= START OF LOAD BALANCING ============== 18.8027 LDB: ============== END OF LOAD BALANCING =============== 18.8031 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18.8045 LDB: ============= START OF LOAD BALANCING ============== 29.1426 LDB: Largest compute 40176 load 0.023346 is 0.5% of average load 4.515382 LDB: Average compute 0.002257 is 0.0% of average load 4.515382 LDB: TIME 29.1565 LOAD: AVG 4.51538 MAX 5.53114 PROXIES: TOTAL 2912 MAXPE 109 MAXPATCH 5 None MEM: 1684.05 MB LDB: TIME 29.1625 LOAD: AVG 4.51538 MAX 5.22622 PROXIES: TOTAL 2912 MAXPE 109 MAXPATCH 5 TorusLB MEM: 1684.06 MB LDB: ============== END OF LOAD BALANCING =============== 29.1835 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29.2174 Info: Initial time: 28 CPUs 0.107969 s/step 0.624821 days/ns 1693.43 MB memory TIMING: 240 CPU: 25.1552, 0.101793/step Wall: 27.2178, 0.108612/step, 0.0289632 hours remaining, 1693.433594 MB of memory in use. ENERGY: 240 39076.5279 107347.7600 82059.2945 5096.6620 -4015522.6795 292421.1421 0.0000 0.0000 644357.2511 -2845164.0419 291.7975 -3489521.2929 -2842604.1572 291.1101 -41.1346 33.0544 10352310.4892 3.4692 3.5865 LDB: ============= START OF LOAD BALANCING ============== 42.1528 LDB: Largest compute 40804 load 0.030199 is 0.5% of average load 5.696280 LDB: Average compute 0.002855 is 0.1% of average load 5.696280 LDB: TIME 42.1667 LOAD: AVG 5.69628 MAX 6.57399 PROXIES: TOTAL 2912 MAXPE 109 MAXPATCH 5 None MEM: 1783.38 MB LDB: TIME 42.1682 LOAD: AVG 5.69628 MAX 6.57399 PROXIES: TOTAL 2912 MAXPE 109 MAXPATCH 5 RefineTorusLB MEM: 1783.38 MB LDB: TIME 42.2504 LOAD: AVG 5.69628 MAX 5.76493 PROXIES: TOTAL 3250 MAXPE 188 MAXPATCH 5 RefineTorusLB MEM: 1783.38 MB LDB: ============== END OF LOAD BALANCING =============== 42.2595 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42.2904 Info: Initial time: 28 CPUs 0.107775 s/step 0.6237 days/ns 1798.69 MB memory TIMING: 360 CPU: 37.3893, 0.101951/step Wall: 40.2888, 0.108925/step, 0.0254158 hours remaining, 1798.691406 MB of memory in use. ENERGY: 360 39255.7336 107601.9946 81816.1700 5031.3744 -4004510.7261 288336.5660 0.0000 0.0000 646914.2782 -2835554.6093 292.9555 -3482468.8875 -2832996.7828 292.5746 -106.0424 -29.9968 10354676.1865 1.0198 1.0922 LDB: ============= START OF LOAD BALANCING ============== 55.3059 LDB: Largest compute 41504 load 0.030381 is 0.5% of average load 5.768166 LDB: Average compute 0.002856 is 0.0% of average load 5.768166 LDB: TIME 55.3198 LOAD: AVG 5.76817 MAX 5.9681 PROXIES: TOTAL 2912 MAXPE 109 MAXPATCH 5 None MEM: 1896.78 MB LDB: TIME 55.3214 LOAD: AVG 5.76817 MAX 5.9681 PROXIES: TOTAL 3250 MAXPE 188 MAXPATCH 5 RefineTorusLB MEM: 1896.78 MB LDB: TIME 55.3423 LOAD: AVG 5.76817 MAX 5.83754 PROXIES: TOTAL 3250 MAXPE 188 MAXPATCH 5 RefineTorusLB MEM: 1896.78 MB LDB: ============== END OF LOAD BALANCING =============== 55.3452 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55.3755 Info: Benchmark time: 28 CPUs 0.108463 s/step 0.627681 days/ns 1907.82 MB memory TIMING: 480 CPU: 49.8224, 0.103609/step Wall: 53.3743, 0.109046/step, 0.0218092 hours remaining, 1907.824219 MB of memory in use. ENERGY: 480 39176.2405 107635.1305 82043.9547 5054.9947 -3998133.5946 286501.8866 0.0000 0.0000 649309.5798 -2828411.8080 294.0402 -3477721.3878 -2825800.4969 293.5052 -24.3472 50.4784 10347282.6923 1.0548 1.0134 Info: Benchmark time: 28 CPUs 0.108184 s/step 0.626064 days/ns 1898.61 MB memory TIMING: 600 CPU: 62.1665, 0.102868/step Wall: 66.3565, 0.108185/step, 0.0180309 hours remaining, 1898.613281 MB of memory in use. ENERGY: 600 39214.2554 106617.9197 82200.1772 5169.7488 -3992948.6578 285296.3526 0.0000 0.0000 651161.6204 -2823288.5837 294.8789 -3474450.2041 -2820689.4728 294.4048 -69.8276 3.8491 10350037.0375 3.3686 3.3911 Info: Benchmark time: 28 CPUs 0.10835 s/step 0.627027 days/ns 1919.76 MB memory TIMING: 720 CPU: 74.5397, 0.103109/step Wall: 79.3588, 0.108352/step, 0.0144469 hours remaining, 1919.761719 MB of memory in use. ENERGY: 720 39108.2194 107678.8363 82172.7795 5195.5708 -3990186.5824 284606.8196 0.0000 0.0000 652150.8836 -2819273.4732 295.3269 -3471424.3568 -2816698.1301 295.0104 -39.3740 36.5110 10354264.4895 2.6027 2.6142 Info: Benchmark time: 28 CPUs 0.108327 s/step 0.62689 days/ns 1909.41 MB memory TIMING: 840 CPU: 86.8888, 0.102909/step Wall: 92.3582, 0.108328/step, 0.0108328 hours remaining, 1909.410156 MB of memory in use. ENERGY: 840 38984.6572 107632.6402 81868.8850 5112.0744 -3986140.6847 283321.4005 0.0000 0.0000 654000.4694 -2815220.5580 296.1645 -3469221.0274 -2812599.2837 295.4312 -61.4908 15.8133 10362561.2338 2.4130 2.4593 Info: Benchmark time: 28 CPUs 0.108261 s/step 0.626513 days/ns 1936.98 MB memory TIMING: 960 CPU: 99.2379, 0.102909/step Wall: 105.35, 0.108263/step, 0.00721753 hours remaining, 1936.976562 MB of memory in use. ENERGY: 960 39138.3425 107862.5874 82169.2196 5104.0645 -3982681.7538 282632.5461 0.0000 0.0000 653508.9526 -2812266.0411 295.9419 -3465774.9936 -2809676.8759 295.9452 -51.1733 26.8188 10362116.7785 -1.6020 -1.6334 Info: Benchmark time: 28 CPUs 0.108032 s/step 0.625186 days/ns 1917.95 MB memory TIMING: 1080 CPU: 111.562, 0.102701/step Wall: 118.314, 0.108034/step, 0.00360112 hours remaining, 1917.945312 MB of memory in use. ENERGY: 1080 39252.0167 107846.6048 82051.6190 5105.9524 -3980667.2607 281714.1942 0.0000 0.0000 654243.6943 -2810453.1794 296.2746 -3464696.8737 -2807900.3237 296.3473 -91.2751 -14.6926 10361541.1497 0.0326 0.0484 TIMING: 1200 CPU: 123.943, 0.103176/step Wall: 131.324, 0.108416/step, 0 hours remaining, 1927.222656 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 39084.4082 107192.8683 82082.5852 5249.5222 -3979692.5884 282585.0031 0.0000 0.0000 654884.7324 -2808613.4691 296.5649 -3463498.2015 -2806039.0886 296.4369 -70.2092 5.6890 10364000.3197 1.4721 1.3857 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: 0.077 secs), 1959.621 MB of memory in use The last velocity output (seq=-2) takes 0.153 seconds(file I/O: 0.080 secs), 1959.621 MB of memory in use ==================================================== WallClock: 133.793671 CPUTime: 124.782028 Memory: 1959.621094 MB