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 2365.6994 68416.636 1000 297.0723 -11245.818 0 -11092.258 105.15691 69672.594 Loop time of 10.9083 on 1 procs for 1000 steps with 4000 atoms Performance: 7.921 ns/day, 3.030 hours/ns, 91.673 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.622 | 10.622 | 10.622 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056201 | 0.056201 | 0.056201 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17227 | 0.17227 | 0.17227 | 0.0 | 1.58 Other | | 0.05772 | | | 0.53 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 -11092.258 105.15691 69672.594 2000 289.04132 -11255.149 0 -11105.74 -19.360053 69607.42 Loop time of 10.9713 on 1 procs for 1000 steps with 4000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.147 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.774 | 10.774 | 10.774 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060595 | 0.060595 | 0.060595 | 0.0 | 0.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11971 | 0.11971 | 0.11971 | 0.0 | 1.09 Other | | 0.01725 | | | 0.16 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 -19.360053 69607.42 3000 298.7139 -11251.926 0 -11097.517 739.80721 69594.454 Loop time of 12.2551 on 1 procs for 1000 steps with 4000 atoms Performance: 7.050 ns/day, 3.404 hours/ns, 81.599 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section || min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035973 | 0.035973 | 0.035973 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15675 | 0.15675 | 0.15675 | 0.0 | 1.49 Other | | 0.01669 | | | 0.16 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: 327219 ave 327219 max 327219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327219 Ave neighs/atom = 81.8047 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 256.59662 -11272.161 0 -11139.523 884.54395 69406.004 4000 252.78872 -11273.325 0 -11142.655 -169.03492 69456.182 Loop time of 12.1515 on 1 procs for 1000 steps with 4000 atoms Performance: 7.110 ns/day, 3.375 hours/ns, 82.295 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 | 11.894 | 11.894 | 11.894 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036522 | 0.036522 | 0.036522 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19251 | 0.19251 | 0.19251 | 0.0 | 1.58 Other | | 0.02872 | | | 0.24 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: 327221 ave 327221 max 327221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327221 Ave neighs/atom = 81.8053 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 252.78872 -11273.325 0 -11142.655 -169.03492 69456.182 5000 251.88166 -11274.978 0 -11144.778 -553.29514 69472.496 Loop time of 13.3371 on 1 procs for 1000 steps with 4000 atoms Performance: 6.478 ns/day, 3.705 hours/ns, 74.979 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.042 | 13.042 | 13.042 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077692 | 0.077692 | 0.077692 | 0.0 | 0.58 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20045 | 0.20045 | 0.20045 | 0.0 | 1.50 Other | | 0.01744 | | | 0.13 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: 327315 ave 327315 max 327315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327315 Ave neighs/atom = 81.8287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 249.176105311992, Press = 80.36093347099 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 251.88166 -11274.978 0 -11144.778 -553.29514 69472.496 6000 253.54341 -11272.186 0 -11141.127 837.56668 69406.847 Loop time of 10.6865 on 1 procs for 1000 steps with 4000 atoms Performance: 8.085 ns/day, 2.968 hours/ns, 93.576 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.521 | 10.521 | 10.521 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023541 | 0.023541 | 0.023541 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12616 | 0.12616 | 0.12616 | 0.0 | 1.18 Other | | 0.0162 | | | 0.15 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: 327302 ave 327302 max 327302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327302 Ave neighs/atom = 81.8255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046838348766, Press = -1.57299736466294 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 253.54341 -11272.186 0 -11141.127 837.56668 69406.847 7000 256.25592 -11274.912 0 -11142.45 979.19504 69376.22 Loop time of 11.5533 on 1 procs for 1000 steps with 4000 atoms Performance: 7.478 ns/day, 3.209 hours/ns, 86.555 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 0.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.21137 | 0.21137 | 0.21137 | 0.0 | 1.83 Other | | 0.03277 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327372 ave 327372 max 327372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327372 Ave neighs/atom = 81.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975567292628, Press = 13.7641858537761 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 256.25592 -11274.912 0 -11142.45 979.19504 69376.22 8000 251.66922 -11271.225 0 -11141.134 -897.11728 69520.719 Loop time of 12.4217 on 1 procs for 1000 steps with 4000 atoms Performance: 6.956 ns/day, 3.450 hours/ns, 80.504 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.156 | 12.156 | 12.156 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040365 | 0.040365 | 0.040365 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20777 | 0.20777 | 0.20777 | 0.0 | 1.67 Other | | 0.01711 | | | 0.14 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: 327337 ave 327337 max 327337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327337 Ave neighs/atom = 81.8342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.211374927278, Press = 1.53970713159225 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 251.66922 -11271.225 0 -11141.134 -897.11728 69520.719 9000 253.29375 -11272.483 0 -11141.553 986.05987 69392.255 Loop time of 11.6929 on 1 procs for 1000 steps with 4000 atoms Performance: 7.389 ns/day, 3.248 hours/ns, 85.522 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.449 | 11.449 | 11.449 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024789 | 0.024789 | 0.024789 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19005 | 0.19005 | 0.19005 | 0.0 | 1.63 Other | | 0.02908 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327031 ave 327031 max 327031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327031 Ave neighs/atom = 81.7578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212989412699, Press = 1.60964068449946 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 253.29375 -11272.483 0 -11141.553 986.05987 69392.255 10000 252.40837 -11273.159 0 -11142.686 -120.4714 69457.176 Loop time of 13.2368 on 1 procs for 1000 steps with 4000 atoms Performance: 6.527 ns/day, 3.677 hours/ns, 75.547 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038106 | 0.038106 | 0.038106 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27838 | 0.27838 | 0.27838 | 0.0 | 2.10 Other | | 0.0175 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327199 ave 327199 max 327199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327199 Ave neighs/atom = 81.7998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.057941191284, Press = 3.80447522185961 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 252.40837 -11273.159 0 -11142.686 -120.4714 69457.176 11000 254.11383 -11270.042 0 -11138.687 -515.16406 69507.79 Loop time of 10.9889 on 1 procs for 1000 steps with 4000 atoms Performance: 7.862 ns/day, 3.052 hours/ns, 91.001 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.768 | 10.768 | 10.768 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036112 | 0.036112 | 0.036112 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16821 | 0.16821 | 0.16821 | 0.0 | 1.53 Other | | 0.01651 | | | 0.15 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: 325914 ave 325914 max 325914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325914 Ave neighs/atom = 81.4785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853945857887, Press = -0.848281712509435 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 324.50692 -11231.734 0 -11063.993 86.668747 69802.207 12000 333.75987 -11232.977 0 -11060.452 85.240246 69797.567 Loop time of 10.4089 on 1 procs for 1000 steps with 4000 atoms Performance: 8.301 ns/day, 2.891 hours/ns, 96.072 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.201 | 10.201 | 10.201 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024739 | 0.024739 | 0.024739 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15381 | 0.15381 | 0.15381 | 0.0 | 1.48 Other | | 0.02907 | | | 0.28 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 = 332.961025926064, Press = -9.06173479713264 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 333.75987 -11232.977 0 -11060.452 85.240246 69797.567 13000 330.30872 -11231.451 0 -11060.711 -1264.8583 69893.84 Loop time of 11.3304 on 1 procs for 1000 steps with 4000 atoms Performance: 7.626 ns/day, 3.147 hours/ns, 88.258 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 0.21 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 1.46 Other | | 0.01667 | | | 0.15 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 = 333.10424001502, Press = 3.62103864807676 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 330.30872 -11231.451 0 -11060.711 -1264.8583 69893.84 14000 333.75422 -11232.606 0 -11060.085 202.79634 69794.527 Loop time of 11.731 on 1 procs for 1000 steps with 4000 atoms Performance: 7.365 ns/day, 3.259 hours/ns, 85.244 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.492 | 11.492 | 11.492 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060783 | 0.060783 | 0.060783 | 0.0 | 0.52 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 1.21 Other | | 0.03622 | | | 0.31 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: 326227 ave 326227 max 326227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326227 Ave neighs/atom = 81.5567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.127280338917, Press = -2.58688112262262 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 333.75422 -11232.606 0 -11060.085 202.79634 69794.527 15000 331.77034 -11232.303 0 -11060.807 -107.77776 69811.114 Loop time of 8.66053 on 1 procs for 1000 steps with 4000 atoms Performance: 9.976 ns/day, 2.406 hours/ns, 115.466 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4769 | 8.4769 | 8.4769 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035564 | 0.035564 | 0.035564 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13178 | 0.13178 | 0.13178 | 0.0 | 1.52 Other | | 0.01629 | | | 0.19 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: 325941 ave 325941 max 325941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325941 Ave neighs/atom = 81.4852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.046241897721, Press = -3.07301315386787 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 331.77034 -11232.303 0 -11060.807 -107.77776 69811.114 16000 327.98808 -11234.961 0 -11065.42 887.57331 69728.287 Loop time of 9.2652 on 1 procs for 1000 steps with 4000 atoms Performance: 9.325 ns/day, 2.574 hours/ns, 107.931 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0685 | 9.0685 | 9.0685 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024427 | 0.024427 | 0.024427 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15499 | 0.15499 | 0.15499 | 0.0 | 1.67 Other | | 0.0173 | | | 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: 325944 ave 325944 max 325944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325944 Ave neighs/atom = 81.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022962179253, Press = 0.477058503120659 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 327.98808 -11234.961 0 -11065.42 887.57331 69728.287 17000 337.84717 -11227.128 0 -11052.491 -942.19056 69909.844 Loop time of 10.1704 on 1 procs for 1000 steps with 4000 atoms Performance: 8.495 ns/day, 2.825 hours/ns, 98.324 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9782 | 9.9782 | 9.9782 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035665 | 0.035665 | 0.035665 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13962 | 0.13962 | 0.13962 | 0.0 | 1.37 Other | | 0.01694 | | | 0.17 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: 326268 ave 326268 max 326268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326268 Ave neighs/atom = 81.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.06180591703, Press = -2.70833872011219 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 337.84717 -11227.128 0 -11052.491 -942.19056 69909.844 18000 340.23504 -11234.465 0 -11058.594 -170.80039 69803.383 Loop time of 9.74222 on 1 procs for 1000 steps with 4000 atoms Performance: 8.869 ns/day, 2.706 hours/ns, 102.646 timesteps/s 77.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5467 | 9.5467 | 9.5467 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022629 | 0.022629 | 0.022629 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 1.56 Other | | 0.02063 | | | 0.21 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: 325675 ave 325675 max 325675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325675 Ave neighs/atom = 81.4188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.113715182689, Press = -2.43596940186024 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 340.23504 -11234.465 0 -11058.594 -170.80039 69803.383 19000 323.78829 -11233.009 0 -11065.639 -534.61593 69833.217 Loop time of 8.59614 on 1 procs for 1000 steps with 4000 atoms Performance: 10.051 ns/day, 2.388 hours/ns, 116.331 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4424 | 8.4424 | 8.4424 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11484 | 0.11484 | 0.11484 | 0.0 | 1.34 Other | | 0.01628 | | | 0.19 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: 326140 ave 326140 max 326140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326140 Ave neighs/atom = 81.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.0419364456, Press = 0.247313498912506 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 323.78829 -11233.009 0 -11065.639 -534.61593 69833.217 20000 324.97294 -11228.839 0 -11060.857 1244.6419 69756.274 Loop time of 10.0536 on 1 procs for 1000 steps with 4000 atoms Performance: 8.594 ns/day, 2.793 hours/ns, 99.466 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8295 | 9.8295 | 9.8295 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035152 | 0.035152 | 0.035152 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15978 | 0.15978 | 0.15978 | 0.0 | 1.59 Other | | 0.02922 | | | 0.29 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: 325953 ave 325953 max 325953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325953 Ave neighs/atom = 81.4882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962753988792, Press = -0.880622431305322 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 324.97294 -11228.839 0 -11060.857 1244.6419 69756.274 21000 330.19064 -11230.923 0 -11060.244 -1444.9986 69911.411 Loop time of 10.1834 on 1 procs for 1000 steps with 4000 atoms Performance: 8.484 ns/day, 2.829 hours/ns, 98.199 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9789 | 9.9789 | 9.9789 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025986 | 0.025986 | 0.025986 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 1.58 Other | | 0.01745 | | | 0.17 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: 326298 ave 326298 max 326298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326298 Ave neighs/atom = 81.5745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84691297154, Press = -1.71155638482261 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 330.19064 -11230.923 0 -11060.244 -1444.9986 69911.411 22000 333.83395 -11233.344 0 -11060.781 826.55292 69753.228 Loop time of 9.28269 on 1 procs for 1000 steps with 4000 atoms Performance: 9.308 ns/day, 2.579 hours/ns, 107.727 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0963 | 9.0963 | 9.0963 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036136 | 0.036136 | 0.036136 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13379 | 0.13379 | 0.13379 | 0.0 | 1.44 Other | | 0.01641 | | | 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: 326002 ave 326002 max 326002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326002 Ave neighs/atom = 81.5005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837273271821, Press = -1.97397798359678 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 333.83395 -11233.344 0 -11060.781 826.55292 69753.228 23000 338.71114 -11230.075 0 -11054.991 -279.29352 69848.494 Loop time of 10.1296 on 1 procs for 1000 steps with 4000 atoms Performance: 8.529 ns/day, 2.814 hours/ns, 98.721 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.936 | 9.936 | 9.936 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037325 | 0.037325 | 0.037325 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13877 | 0.13877 | 0.13877 | 0.0 | 1.37 Other | | 0.01743 | | | 0.17 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: 326213 ave 326213 max 326213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326213 Ave neighs/atom = 81.5533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909294320215, Press = -0.362902421851686 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 338.71114 -11230.075 0 -11054.991 -279.29352 69848.494 24000 326.03093 -11228.921 0 -11060.392 981.50517 69767.241 Loop time of 9.33213 on 1 procs for 1000 steps with 4000 atoms Performance: 9.258 ns/day, 2.592 hours/ns, 107.157 timesteps/s 81.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1802 | 9.1802 | 9.1802 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1131 | 0.1131 | 0.1131 | 0.0 | 1.21 Other | | 0.01634 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 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 = 332.923141173358, Press = -1.37612153262117 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 326.03093 -11228.921 0 -11060.392 981.50517 69767.241 25000 328.98275 -11232.872 0 -11062.817 -833.49999 69855.134 Loop time of 10.333 on 1 procs for 1000 steps with 4000 atoms Performance: 8.362 ns/day, 2.870 hours/ns, 96.777 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.12 | 10.12 | 10.12 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02431 | 0.02431 | 0.02431 | 0.0 | 0.24 0.24 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13599 | 0.13599 | 0.13599 | 0.0 | 1.40 Other | | 0.01666 | | | 0.17 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: 326752 ave 326752 max 326752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326752 Ave neighs/atom = 81.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.992792536454, Press = -0.892861939440028 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 295.51224 -11254.724 0 -11101.971 315.67426 69592.654 26000 290.14576 -11257.046 0 -11107.066 903.31027 69537.798 Loop time of 10.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 8.126 ns/day, 2.954 hours/ns, 94.049 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.415 | 10.415 | 10.415 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023817 | 0.023817 | 0.023817 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1612 | 0.1612 | 0.1612 | 0.0 | 1.52 Other | | 0.03257 | | | 0.31 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: 326841 ave 326841 max 326841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326841 Ave neighs/atom = 81.7103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.027801489506, Press = -1.88116836390832 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 290.14576 -11257.046 0 -11107.066 903.31027 69537.798 27000 298.59855 -11253.842 0 -11099.493 -131.89217 69631.275 Loop time of 8.99838 on 1 procs for 1000 steps with 4000 atoms Performance: 9.602 ns/day, 2.500 hours/ns, 111.131 timesteps/s 88.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8337 | 8.8337 | 8.8337 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.12321 | 0.12321 | 0.12321 | 0.0 | 1.37 Other | | 0.01746 | | | 0.19 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: 327081 ave 327081 max 327081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327081 Ave neighs/atom = 81.7703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.989503236123, Press = -1.13332908911979 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 298.59855 -11253.842 0 -11099.493 -131.89217 69631.275 28000 302.54674 -11250.432 0 -11094.042 -122.10902 69659.947 Loop time of 8.37469 on 1 procs for 1000 steps with 4000 atoms Performance: 10.317 ns/day, 2.326 hours/ns, 119.407 timesteps/s 95.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2099 | 8.2099 | 8.2099 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023965 | 0.023965 | 0.023965 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12336 | 0.12336 | 0.12336 | 0.0 | 1.47 Other | | 0.01741 | | | 0.21 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: 326764 ave 326764 max 326764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326764 Ave neighs/atom = 81.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.027181401807, Press = -1.06438487313303 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 302.54674 -11250.432 0 -11094.042 -122.10902 69659.947 29000 295.25798 -11255.151 0 -11102.529 -147.39587 69622.503 Loop time of 9.6304 on 1 procs for 1000 steps with 4000 atoms Performance: 8.972 ns/day, 2.675 hours/ns, 103.838 timesteps/s 86.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4262 | 9.4262 | 9.4262 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024917 | 0.024917 | 0.024917 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 1.68 Other | | 0.01716 | | | 0.18 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: 326658 ave 326658 max 326658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326658 Ave neighs/atom = 81.6645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.070194741711, Press = -0.889631513654105 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 295.25798 -11255.151 0 -11102.529 -147.39587 69622.503 30000 293.06802 -11250.576 0 -11099.086 366.9678 69622.586 Loop time of 9.99226 on 1 procs for 1000 steps with 4000 atoms Performance: 8.647 ns/day, 2.776 hours/ns, 100.077 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 | 9.8009 | 9.8009 | 9.8009 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039927 | 0.039927 | 0.039927 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13386 | 0.13386 | 0.13386 | 0.0 | 1.34 Other | | 0.01761 | | | 0.18 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: 326800 ave 326800 max 326800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326800 Ave neighs/atom = 81.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003587934127, Press = 0.522298058564033 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 293.06802 -11250.576 0 -11099.086 366.9678 69622.586 31000 293.49974 -11255.236 0 -11103.523 484.23788 69580.091 Loop time of 9.33796 on 1 procs for 1000 steps with 4000 atoms Performance: 9.253 ns/day, 2.594 hours/ns, 107.090 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 | 9.1647 | 9.1647 | 9.1647 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023297 | 0.023297 | 0.023297 | 0.0 | 0.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13318 | 0.13318 | 0.13318 | 0.0 | 1.43 Other | | 0.01674 | | | 0.18 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: 326689 ave 326689 max 326689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326689 Ave neighs/atom = 81.6723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.060186371402, Press = -0.356643115912055 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 293.49974 -11255.236 0 -11103.523 484.23788 69580.091 32000 300.02083 -11252.102 0 -11097.018 -55.804392 69640.986 Loop time of 8.46423 on 1 procs for 1000 steps with 4000 atoms Performance: 10.208 ns/day, 2.351 hours/ns, 118.144 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3016 | 8.3016 | 8.3016 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12409 | 0.12409 | 0.12409 | 0.0 | 1.47 Other | | 0.01628 | | | 0.19 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: 326775 ave 326775 max 326775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326775 Ave neighs/atom = 81.6937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.072889936497, Press = -0.598330886970512 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 300.02083 -11252.102 0 -11097.018 -55.804392 69640.986 33000 295.09884 -11253.747 0 -11101.207 185.40614 69615.076 Loop time of 8.2265 on 1 procs for 1000 steps with 4000 atoms Performance: 10.503 ns/day, 2.285 hours/ns, 121.558 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 | 8.0745 | 8.0745 | 8.0745 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11363 | 0.11363 | 0.11363 | 0.0 | 1.38 Other | | 0.01614 | | | 0.20 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: 326792 ave 326792 max 326792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326792 Ave neighs/atom = 81.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.136050924844, Press = -1.5867972753534 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 295.09884 -11253.747 0 -11101.207 185.40614 69615.076 34000 294.66464 -11250.404 0 -11098.088 -719.74543 69693.141 Loop time of 8.14295 on 1 procs for 1000 steps with 4000 atoms Performance: 10.610 ns/day, 2.262 hours/ns, 122.806 timesteps/s 92.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9611 | 7.9611 | 7.9611 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14301 | 0.14301 | 0.14301 | 0.0 | 1.76 Other | | 0.01664 | | | 0.20 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: 326777 ave 326777 max 326777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326777 Ave neighs/atom = 81.6942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156002320456, Press = -2.66448459252463 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 294.66464 -11250.404 0 -11098.088 -719.74543 69693.141 35000 290.57094 -11253.379 0 -11103.18 -395.70453 69648.302 Loop time of 8.12864 on 1 procs for 1000 steps with 4000 atoms Performance: 10.629 ns/day, 2.258 hours/ns, 123.022 timesteps/s 91.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9774 | 7.9774 | 7.9774 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11246 | 0.11246 | 0.11246 | 0.0 | 1.38 Other | | 0.01652 | | | 0.20 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: 326489 ave 326489 max 326489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326489 Ave neighs/atom = 81.6222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.11282571307, Press = -0.916767125728659 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 290.57094 -11253.379 0 -11103.18 -395.70453 69648.302 36000 290.83813 -11251.704 0 -11101.366 -560.17169 69671.3 Loop time of 8.57298 on 1 procs for 1000 steps with 4000 atoms Performance: 10.078 ns/day, 2.381 hours/ns, 116.646 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.408 | 8.408 | 8.408 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034471 | 0.034471 | 0.034471 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11428 | 0.11428 || 0.13844 | 0.0 | 1.64 Other | | 0.04088 | | | 0.48 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: 326985 ave 326985 max 326985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326985 Ave neighs/atom = 81.7463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.001852847631, Press = 1.38466011060939 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 267.4216 -11262.821 0 -11124.588 -202.41034 69550.191 37000 274.92701 -11263.31 0 -11121.197 729.06885 69489.349 Loop time of 8.44054 on 1 procs for 1000 steps with 4000 atoms Performance: 10.236 ns/day, 2.345 hours/ns, 118.476 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2756 | 8.2756 | 8.2756 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023994 | 0.023994 | 0.023994 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12382 | 0.12382 | 0.12382 | 0.0 | 1.47 Other | | 0.01707 | | | 0.20 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: 326927 ave 326927 max 326927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326927 Ave neighs/atom = 81.7318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022821730141, Press = 1.41394385623015 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 274.92701 -11263.31 0 -11121.197 729.06885 69489.349 38000 274.68592 -11263.76 0 -11121.772 -81.671614 69539.722 Loop time of 8.83004 on 1 procs for 1000 steps with 4000 atoms Performance: 9.785 ns/day, 2.453 hours/ns, 113.250 timesteps/s 92.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6622 | 8.6622 | 8.6622 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1262 | 0.1262 | 0.1262 | 0.0 | 1.43 Other | | 0.01739 | | | 0.20 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: 327076 ave 327076 max 327076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327076 Ave neighs/atom = 81.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.067297144613, Press = 1.12435703657987 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 274.68592 -11263.76 0 -11121.772 -81.671614 69539.722 39000 268.58371 -11260.887 0 -11122.053 -1078.8626 69620.894 Loop time of 8.98034 on 1 procs for 1000 steps with 4000 atoms Performance: 9.621 ns/day, 2.495 hours/ns, 111.354 timesteps/s 94.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7692 | 8.7692 | 8.7692 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025 | 0.025 | 0.025 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.16882 | 0.16882 | 0.16882 | 0.0 | 1.88 Other | | 0.01727 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327031 ave 327031 max 327031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327031 Ave neighs/atom = 81.7578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.058649064997, Press = -0.475223789874683 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 268.58371 -11260.887 0 -11122.053 -1078.8626 69620.894 40000 272.44737 -11261.268 0 -11120.437 -54.565002 69554.248 Loop time of 8.75024 on 1 procs for 1000 steps with 4000 atoms Performance: 9.874 ns/day, 2.431 hours/ns, 114.283 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5693 | 8.5693 | 8.5693 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1374 | 0.1374 | 0.1374 | 0.0 | 1.57 Other | | 0.01735 | | | 0.20 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: 326837 ave 326837 max 326837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326837 Ave neighs/atom = 81.7092 Neighbor list builds = 0 Dangerous builds = 0 69539.6487796271 ALL DONE Total wall time: 0:06:27