LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -11400.054 0 -11248.522 2365.7263 68416.634 1000 297.0723 -11245.818 0 -11092.258 105.15784 69672.594 Loop time of 12.047 on 1 procs for 1000 steps with 4000 atoms Performance: 7.172 ns/day, 3.346 hours/ns, 83.008 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.638 | 11.638 | 11.638 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068236 | 0.068236 | 0.068236 | 0.0 | 0.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.31083 | 0.31083 | 0.31083 | 0.0 | 2.58 Other | | 0.02956 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324920 ave 324920 max 324920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324920 Ave neighs/atom = 81.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 297.0723 -11245.818 0 -11092.258 105.15784 69672.594 2000 289.04132 -11255.149 0 -11105.74 -19.359949 69607.42 Loop time of 11.4964 on 1 procs for 1000 steps with 4000 atoms Performance: 7.515 ns/day, 3.193 hours/ns, 86.983 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.201 | 11.201 | 11.201 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038663 | 0.038663 | 0.038663 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2111 | 0.2111 | 0.2111 | 0.0 | 1.84 Other | | 0.0456 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326539 ave 326539 max 326539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326539 Ave neighs/atom = 81.6347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 289.04132 -11255.149 0 -11105.74 -19.359949 69607.42 3000 298.7139 -11251.926 0 -11097.517 739.80689 69594.454 Loop time of 14.3706 on 1 procs for 1000 steps with 4000 atoms Performance: 6.012 ns/day, 3.992 hours/ns, 69.586 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.18 | 14.18 | 14.18 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036642 | 0.036642 | 0.036642 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21343 | 0.21343 | 0.21343 | 0.0 | 1.47 Other | | 0.05649 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326204 ave 326204 max 326204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326204 Ave neighs/atom = 81.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 340.40735 -11231.127 0 -11055.167 728.81735 69776.179 4000 335.45264 -11233.829 0 -11060.43 -67.269845 69802.571 Loop time of 12.8275 on 1 procs for 1000 steps with 4000 atoms Performance: 6.736 ns/day, 3.563 hours/ns, 77.957 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.589 | 12.589 | 12.589 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035452 | 0.035452 | 0.035452 | 0.0 | 0.28 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 1.21 Other | | 0.04844 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325959 ave 325959 max 325959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325959 Ave neighs/atom = 81.4898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 335.45264 -11233.829 0 -11060.43 -67.269845 69802.571 5000 328.08223 -11233.726 0 -11064.136 86.964865 69789.974 Loop time of 12.5466 on 1 procs for 1000 steps with 4000 atoms Performance: 6.886 ns/day, 3.485 hours/ns, 79.703 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.27 | 12.27 | 12.27 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21869 | 0.21869 | 0.21869 | 0.0 | 1.74 Other | | 0.03312 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326271 ave 326271 max 326271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326271 Ave neighs/atom = 81.5678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.903836986972, Press = -504.561842659923 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 328.08223 -11233.726 0 -11064.136 86.964865 69789.974 6000 339.5277 -11231.219 0 -11055.713 -1192.8166 69897.445 Loop time of 13.2764 on 1 procs for 1000 steps with 4000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.321 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.935 | 12.935 | 12.935 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068514 | 0.068514 | 0.068514 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24392 | 0.24392 | 0.24392 | 0.0 | 1.84 Other | | 0.02939 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326163 ave 326163 max 326163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326163 Ave neighs/atom = 81.5408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035356655111, Press = -34.7134780734905 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 339.5277 -11231.219 0 -11055.713 -1192.8166 69897.445 7000 334.48294 -11236.204 0 -11063.306 558.72405 69736.374 Loop time of 15.9862 on 1 procs for 1000 steps with 4000 atoms Performance: 5.405 ns/day, 4.441 hours/ns, 62.554 timesteps/s 54.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.659 | 15.659 | 15.659 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042498 | 0.042498 | 0.042498 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24117 | 0.24117 | 0.24117 | 0.0 | 1.51 Other | | 0.04393 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326190 ave 326190 max 326190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326190 Ave neighs/atom = 81.5475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910901509935, Press = -3.1639735142736 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 334.48294 -11236.204 0 -11063.306 558.72405 69736.374 8000 340.19015 -11232.523 0 -11056.675 -2021.2532 69937.174 Loop time of 12.3429 on 1 procs for 1000 steps with 4000 atoms Performance: 7.000 ns/day, 3.429 hours/ns, 81.018 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048265 | 0.048265 | 0.048265 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.24325 | 0.24325 | 0.24325 | 0.0 | 1.97 Other | | 0.0166 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326206 ave 326206 max 326206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326206 Ave neighs/atom = 81.5515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.685835523022, Press = -10.6243005061923 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 340.19015 -11232.523 0 -11056.675 -2021.2532 69937.174 9000 324.99275 -11233.876 0 -11065.883 1771.1893 69681.947 Loop time of 14.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 6.168 ns/day, 3.891 hours/ns, 71.388 timesteps/s 55.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.704 | 13.704 | 13.704 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025359 | 0.025359 | 0.025359 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24971 | 0.24971 | 0.24971 | 0.0 | 1.78 Other | | 0.02926 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325920 ave 325920 max 325920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325920 Ave neighs/atom = 81.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.536641929855, Press = -5.29373287465111 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 324.99275 -11233.876 0 -11065.883 1771.1893 69681.947 10000 332.02626 -11230.609 0 -11058.981 -18.669591 69821.564 Loop time of 14.2155 on 1 procs for 1000 steps with 4000 atoms Performance: 6.078 ns/day, 3.949 hours/ns, 70.346 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.855 | 13.855 | 13.855 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034871 | 0.034871 | 0.034871 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.2984 | 0.2984 | 0.2984 | 0.0 | 2.10 Other | | 0.02746 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326317 ave 326317 max 326317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326317 Ave neighs/atom = 81.5793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.528600985921, Press = -6.21343269819497 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 332.02626 -11230.609 0 -11058.981 -18.669591 69821.564 11000 324.50813 -11231.734 0 -11063.992 86.719996 69802.21 Loop time of 12.5976 on 1 procs for 1000 steps with 4000 atoms Performance: 6.858 ns/day, 3.499 hours/ns, 79.380 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.379 | 12.379 | 12.379 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027538 | 0.027538 | 0.027538 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 1.28 Other | | 0.02917 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325913 ave 325913 max 325913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325913 Ave neighs/atom = 81.4783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853960676511, Press = -0.848489393593029 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 324.50813 -11231.734 0 -11063.992 86.719996 69802.21 12000 333.76091 -11232.976 0 -11060.451 85.182527 69797.578 Loop time of 10.9265 on 1 procs for 1000 steps with 4000 atoms Performance: 7.907 ns/day, 3.035 hours/ns, 91.521 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.749 | 10.749 | 10.749 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03406 | 0.03406 | 0.03406 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12726 | 0.12726 | 0.12726 | 0.0 | 1.16 Other | | 0.01593 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326189 ave 326189 max 326189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326189 Ave neighs/atom = 81.5473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961127798846, Press = -9.0619121438642 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 333.76091 -11232.976 0 -11060.451 85.182527 69797.578 13000 331.65883 -11230.654 0 -11059.216 -1278.9852 69901.59 Loop time of 11.3023 on 1 procs for 1000 steps with 4000 atoms Performance: 7.644 ns/day, 3.140 hours/ns, 88.478 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17284 | 0.17284 | 0.17284 | 0.0 | 1.53 Other | | 0.02479 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326126 ave 326126 max 326126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326126 Ave neighs/atom = 81.5315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.109583385101, Press = 3.72755216198779 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 331.65883 -11230.654 0 -11059.216 -1278.9852 69901.59 14000 334.56051 -11231.782 0 -11058.844 37.300796 69811.671 Loop time of 11.1904 on 1 procs for 1000 steps with 4000 atoms Performance: 7.721 ns/day, 3.108 hours/ns, 89.362 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02394 | 0.02394 | 0.02394 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14673 | 0.14673 | 0.14673 | 0.0 | 1.31 Other | | 0.01732 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326192 ave 326192 max 326192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326192 Ave neighs/atom = 81.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.235516649201, Press = -2.71943925824391 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 334.56051 -11231.782 0 -11058.844 37.300796 69811.671 15000 332.33005 -11231.725 0 -11059.94 -282.5239 69826.725 Loop time of 12.1799 on 1 procs for 1000 steps with 4000 atoms Performance: 7.094 ns/day, 3.383 hours/ns, 82.103 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.987 | 11.987 | 11.987 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.19 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 1.26 Other | | 0.01671 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325894 ave 325894 max 325894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325894 Ave neighs/atom = 81.4735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.239508686416, Press = -3.66583816210353 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 332.33005 -11231.725 0 -11059.94 -282.5239 69826.725 16000 330.53884 -11233.438 0 -11062.579 865.68529 69741.945 Loop time of 10.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 8.547 ns/day, 2.808 hours/ns, 98.929 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9079 | 9.9079 | 9.9079 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022265 | 0.022265 | 0.022265 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 1.60 Other | | 0.01656 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325897 ave 325897 max 325897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325897 Ave neighs/atom = 81.4742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408050555124, Press = -0.416521003021294 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 330.53884 -11233.438 0 -11062.579 865.68529 69741.945 17000 337.03497 -11228.569 0 -11054.352 -581.2143 69875.978 Loop time of 8.68451 on 1 procs for 1000 steps with 4000 atoms Performance: 9.949 ns/day, 2.412 hours/ns, 115.148 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5122 | 8.5122 | 8.5122 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033842 | 0.033842 | 0.033842 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 1.39 Other | | 0.01742 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326200 ave 326200 max 326200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326200 Ave neighs/atom = 81.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423925683912, Press = -3.1191522937742 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 337.03497 -11228.569 0 -11054.352 -581.2143 69875.978 18000 339.2674 -11235.267 0 -11059.896 -315.40006 69806.012 Loop time of 10.8121 on 1 procs for 1000 steps with 4000 atoms Performance: 7.991 ns/day, 3.003 hours/ns, 92.489 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18021 | 0.18021 | 0.18021 | 0.0 | 1.67 Other | | 0.01742 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325777 ave 325777 max 325777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325777 Ave neighs/atom = 81.4442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454953796342, Press = -2.33074417877039 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 339.2674 -11235.267 0 -11059.896 -315.40006 69806.012 19000 328.94597 -11229.766 0 -11059.73 -605.21047 69865.133 Loop time of 9.3696 on 1 procs for 1000 steps with 4000 atoms Performance: 9.221 ns/day, 2.603 hours/ns, 106.728 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1827 | 9.1827 | 9.1827 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023371 | 0.023371 | 0.023371 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14666 | 0.14666 | 0.14666 | 0.0 | 1.57 Other | | 0.01682 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326126 ave 326126 max 326126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326126 Ave neighs/atom = 81.5315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447857530507, Press = -0.279712686863041 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 328.94597 -11229.766 0 -11059.73 -605.21047 69865.133 20000 323.28953 -11231.338 0 -11064.226 2037.9944 69685.182 Loop time of 9.82801 on 1 procs for 1000 steps with 4000 atoms Performance: 8.791 ns/day, 2.730 hours/ns, 101.750 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6442 | 9.6442 | 9.6442 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024318 | 0.024318 | 0.024318 | 0.0 | 0.25 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.14204 | 0.14204 | 0.14204 | 0.0 | 1.45 Other | | 0.01745 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325837 ave 325837 max 325837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325837 Ave neighs/atom = 81.4592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474502779151, Press = -2.1799917017127 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 323.28953 -11231.338 0 -11064.226 2037.9944 69685.182 21000 328.38135 -11232.674 0 -11062.93 -2381.8121 69954.635 Loop time of 7.75785 on 1 procs for 1000 steps with 4000 atoms Performance: 11.137 ns/day, 2.155 hours/ns, 128.902 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6097 | 7.6097 | 7.6097 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11069 | 0.11069 | 0.11069 | 0.0 | 1.43 Other | | 0.016 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326413 ave 326413 max 326413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326413 Ave neighs/atom = 81.6033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.463990167167, Press = -1.77314734118872 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 328.38135 -11232.674 0 -11062.93 -2381.8121 69954.635 22000 336.38521 -11232.271 0 -11058.39 1074.6319 69747.509 Loop time of 8.14913 on 1 procs for 1000 steps with 4000 atoms Performance: 10.602 ns/day, 2.264 hours/ns, 122.712 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.998 | 7.998 | 7.998 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11292 | 0.11292 | 0.11292 | 0.0 | 1.39 Other | | 0.01619 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs074 ave 327074 max 327074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327074 Ave neighs/atom = 81.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944395946754, Press = -0.155945876075844 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 266.58392 -11262.915 0 -11125.115 336.65048 69515.15 23000 271.14022 -11264.355 0 -11124.2 171.77071 69513.818 Loop time of 9.36668 on 1 procs for 1000 steps with 4000 atoms Performance: 9.224 ns/day, 2.602 hours/ns, 106.761 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1778 | 9.1778 | 9.1778 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038862 | 0.038862 | 0.038862 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13294 | 0.13294 | 0.13294 | 0.0 | 1.42 Other | | 0.0171 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327024 ave 327024 max 327024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327024 Ave neighs/atom = 81.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890673162195, Press = -0.079576711022603 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 271.14022 -11264.355 0 -11124.2 171.77071 69513.818 24000 276.00173 -11261.534 0 -11118.865 846.61155 69497.435 Loop time of 8.65712 on 1 procs for 1000 steps with 4000 atoms Performance: 9.980 ns/day, 2.405 hours/ns, 115.512 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4937 | 8.4937 | 8.4937 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030316 | 0.030316 | 0.030316 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11575 | 0.11575 | 0.11575 | 0.0 | 1.34 Other | | 0.01733 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326998 ave 326998 max 326998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326998 Ave neighs/atom = 81.7495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939141427899, Press = -0.718091837331608 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 276.00173 -11261.534 0 -11118.865 846.61155 69497.435 25000 273.134 -11264.78 0 -11123.594 340.59453 69502.161 Loop time of 9.89855 on 1 procs for 1000 steps with 4000 atoms Performance: 8.729 ns/day, 2.750 hours/ns, 101.025 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7358 | 9.7358 | 9.7358 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023424 | 0.023424 | 0.023424 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12235 | 0.12235 | 0.12235 | 0.0 | 1.24 Other | | 0.017 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327054 ave 327054 max 327054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327054 Ave neighs/atom = 81.7635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948971137658, Press = -0.728228901062215 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 273.134 -11264.78 0 -11123.594 340.59453 69502.161 26000 274.30375 -11261.363 0 -11119.572 1237.1363 69475.662 Loop time of 9.0924 on 1 procs for 1000 steps with 4000 atoms Performance: 9.502 ns/day, 2.526 hours/ns, 109.982 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.904 | 8.904 | 8.904 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 1.64 Other | | 0.01669 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327023 ave 327023 max 327023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327023 Ave neighs/atom = 81.7558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.998031861073, Press = -1.02521400053526 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 274.30375 -11261.363 0 -11119.572 1237.1363 69475.662 27000 276.07279 -11264.973 0 -11122.268 1727.8718 69417.936 Loop time of 7.74204 on 1 procs for 1000 steps with 4000 atoms Performance: 11.160 ns/day, 2.151 hours/ns, 129.165 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5835 | 7.5835 | 7.5835 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 1.55 Other | | 0.0167 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327080 ave 327080 max 327080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327080 Ave neighs/atom = 81.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.074210505708, Press = 0.833757092054968 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 276.07279 -11264.973 0 -11122.268 1727.8718 69417.936 28000 277.67032 -11259.895 0 -11116.364 1043.5772 69496.006 Loop time of 7.66807 on 1 procs for 1000 steps with 4000 atoms Performance: 11.268 ns/day, 2.130 hours/ns, 130.411 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threa OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.182 | 8.182 | 8.182 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035247 | 0.035247 | 0.035247 | 0.0 | 0.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14463 | 0.14463 | 0.14463 | 0.0 | 1.73 Other | | 0.01981 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326830 ave 326830 max 326830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326830 Ave neighs/atom = 81.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857320204003, Press = -1.08930543430806 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 296.18813 -11252.991 0 -11099.888 -149.39829 69638.543 29000 295.59231 -11255.675 0 -11102.88 4.340639 69609.239 Loop time of 9.84505 on 1 procs for 1000 steps with 4000 atoms Performance: 8.776 ns/day, 2.735 hours/ns, 101.574 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6871 | 9.6871 | 9.6871 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022539 | 0.022539 | 0.022539 | 0.0 | 0.23 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11872 | 0.11872 | 0.11872 | 0.0 | 1.21 Other | | 0.0167 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326728 ave 326728 max 326728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326728 Ave neighs/atom = 81.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855193040022, Press = -0.305559324155872 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 295.59231 -11255.675 0 -11102.88 4.340639 69609.239 30000 292.83131 -11254.096 0 -11102.728 1762.0146 69508.023 Loop time of 8.47175 on 1 procs for 1000 steps with 4000 atoms Performance: 10.199 ns/day, 2.353 hours/ns, 118.039 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.307 | 8.307 | 8.307 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1267 | 0.1267 | 0.1267 | 0.0 | 1.50 Other | | 0.01642 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326895 ave 326895 max 326895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326895 Ave neighs/atom = 81.7237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908947688822, Press = 0.117269577454531 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 292.83131 -11254.096 0 -11102.728 1762.0146 69508.023 31000 293.26917 -11255.73 0 -11104.135 1203.4252 69527.57 Loop time of 8.75779 on 1 procs for 1000 steps with 4000 atoms Performance: 9.866 ns/day, 2.433 hours/ns, 114.184 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5921 | 8.5921 | 8.5921 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021857 | 0.021857 | 0.021857 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11551 | 0.11551 | 0.11551 | 0.0 | 1.32 Other | | 0.02833 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326808 ave 326808 max 326808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326808 Ave neighs/atom = 81.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907634556004, Press = -1.03045959782864 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 293.26917 -11255.73 0 -11104.135 1203.4252 69527.57 32000 293.44431 -11250.737 0 -11099.052 559.59846 69613.368 Loop time of 9.67888 on 1 procs for 1000 steps with 4000 atoms Performance: 8.927 ns/day, 2.689 hours/ns, 103.318 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4607 | 9.4607 | 9.4607 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022301 | 0.022301 | 0.022301 | 0.0 | 0.23 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.16894 | 0.16894 | 0.16894 | 0.0 | 1.75 Other | | 0.02695 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326870 ave 326870 max 326870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326870 Ave neighs/atom = 81.7175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874481080005, Press = -1.5431935186938 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 293.44431 -11250.737 0 -11099.052 559.59846 69613.368 33000 292.46466 -11256.077 0 -11104.899 205.02272 69591.761 Loop time of 10.7258 on 1 procs for 1000 steps with 4000 atoms Performance: 8.055 ns/day, 2.979 hours/ns, 93.233 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.503 | 10.503 | 10.503 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058807 | 0.058807 | 0.058807 | 0.0 | 0.55 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13967 | 0.13967 | 0.13967 | 0.0 | 1.30 Other | | 0.02477 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326930 ave 326930 max 326930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326930 Ave neighs/atom = 81.7325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896125322144, Press = -0.994351040929032 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 292.46466 -11256.077 0 -11104.899 205.02272 69591.761 34000 297.22353 -11251.609 0 -11097.971 -761.80509 69689.001 Loop time of 9.03875 on 1 procs for 1000 steps with 4000 atoms Performance: 9.559 ns/day, 2.511 hours/ns, 110.635 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8497 | 8.8497 | 8.8497 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 1.65 Other | | 0.01668 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326881 ave 326881 max 326881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326881 Ave neighs/atom = 81.7202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878902928083, Press = -1.11133980554708 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 297.22353 -11251.609 0 -11097.971 -761.80509 69689.001 35000 294.59078 -11254.286 0 -11102.009 -650.79459 69657.264 Loop time of 10.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 8.206 ns/day, 2.925 hours/ns, 94.973 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.342 | 10.342 | 10.342 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02243 | 0.02243 | 0.02243 | 0.0 | 0.21 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14837 | 0.14837 | 0.14837 | 0.0 | 1.41 Other | | 0.01653 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326725 ave 326725 max 326725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326725 Ave neighs/atom = 81.6813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876297171264, Press = 0.185366250324456 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 294.59078 -11254.286 0 -11102.009 -650.79459 69657.264 36000 291.37991 -11254.958 0 -11104.34 1175.91 69536.233 Loop time of 9.24544 on 1 procs for 1000 steps with 4000 atoms Performance: 9.345 ns/day, 2.568 hours/ns, 108.161 timesteps/s 80.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0581 | 9.0581 | 9.0581 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 1.62 Other | | 0.01627 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326693 ave 326693 max 326693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326693 Ave neighs/atom = 81.6732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891559414229, Press = -0.20953751737737 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 291.37991 -11254.958 0 -11104.34 1175.91 69536.233 37000 295.34837 -11256.434 0 -11103.765 -157.393 69609.78 Loop time of 8.93762 on 1 procs for 1000 steps with 4000 atoms Performance: 9.667 ns/day, 2.483 hours/ns, 111.887 timesteps/s 83.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7568 | 8.7568 | 8.7568 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14311 | 0.14311 | 0.14311 | 0.0 | 1.60 Other | | 0.01616 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326956 ave 326956 max 326956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326956 Ave neighs/atom = 81.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879528820795, Press = -0.97145766197103 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 295.34837 -11256.434 0 -11103.765 -157.393 69609.78 38000 290.57128 -11250.052 0 -11099.853 919.08106 69592.238 Loop time of 10.0418 on 1 procs for 1000 steps with 4000 atoms Performance: 8.604 ns/day, 2.789 hours/ns, 99.584 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8348 | 9.8348 | 9.8348 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024362 | 0.024362 | 0.024362 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16514 | 0.16514 | 0.16514 | 0.0 | 1.64 Other | | 0.01743 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326901 ave 326901 max 326901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326901 Ave neighs/atom = 81.7253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92710682539, Press = -0.056507351915579 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 290.57128 -11250.052 0 -11099.853 919.08106 69592.238 39000 298.93003 -11253.917 0 -11099.397 901.40052 69564.053 Loop time of 7.26771 on 1 procs for 1000 steps with 4000 atoms Performance: 11.888 ns/day, 2.019 hours/ns, 137.595 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1222 | 7.1222 | 7.1222 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021008 | 0.021008 | 0.021008 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10855 | 0.10855 | 0.10855 | 0.0 | 1.49 Other | | 0.01597 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326805 ave 326805 max 326805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326805 Ave neighs/atom = 81.7013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949106015734, Press = -0.279738349774436 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 298.93003 -11253.917 0 -11099.397 901.40052 69564.053 40000 293.97939 -11249.83 0 -11097.868 394.28526 69623.274 Loop time of 7.28588 on 1 procs for 1000 steps with 4000 atoms Performance: 11.859 ns/day, 2.024 hours/ns, 137.252 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1402 | 7.1402 | 7.1402 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10893 | 0.10893 | 0.10893 | 0.0 | 1.50 Other | | 0.01599 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326788 ave 326788 max 326788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326788 Ave neighs/atom = 81.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.006541318758, Press = -1.18350555259961 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 293.97939 -11249.83 0 -11097.868 394.28526 69623.274 41000 290.62572 -11254.077 0 -11103.849 305.85314 69597.446 Loop time of 7.37243 on 1 procs for 1000 steps with 4000 atoms Performance: 11.719 ns/day, 2.048 hours/ns, 135.641 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2243 | 7.2243 | 7.2243 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11113 | 0.11113 | 0.11113 | 0.0 | 1.51 Other | | 0.01589 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326687 ave 326687 max 326687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326687 Ave neighs/atom = 81.6718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.055758481436, Press = -0.524130094635176 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 290.62572 -11254.077 0 -11103.849 305.85314 69597.446 42000 293.55718 -11249.348 0 -11097.605 -398.01044 69677.873 Loop time of 7.33418 on 1 procs for 1000 steps with 4000 atoms Performance: 11.780 ns/day, 2.037 hours/ns, 136.348 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1876 | 7.1876 | 7.1876 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020771 | 0.020771 | 0.020771 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 1.50 Other | | 0.01598 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326729 ave 326729 max 326729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326729 Ave neighs/atom = 81.6822 Neighbor list builds = 0 Dangerous builds = 0 69628.970232867 ALL DONE Total wall time: 0:07:11