LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61493 3.61493 3.61493 Created orthogonal box = (0 0 0) to (36.1493 36.1493 36.1493) 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -14160.873 0 -14030.017 2958.761 47238.696 1000 258.12318 -14022.626 0 -13889.199 2724.284 47725.876 Loop time of 14.4925 on 1 procs for 1000 steps with 4000 atoms Performance: 5.962 ns/day, 4.026 hours/ns, 69.001 timesteps/s 55.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.227 | 14.227 | 14.227 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044261 | 0.044261 | 0.044261 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20352 | 0.20352 | 0.20352 | 0.0 | 1.40 Other | | 0.01808 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339320 ave 339320 max 339320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339320 Ave neighs/atom = 84.83 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 258.12318 -14022.626 0 -13889.199 2724.284 47725.876 2000 248.7816 -14029.014 0 -13900.416 387.84418 47775.581 Loop time of 14.7602 on 1 procs for 1000 steps with 4000 atoms Performance: 5.854 ns/day, 4.100 hours/ns, 67.750 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.431 | 14.431 | 14.431 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058526 | 0.058526 | 0.058526 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25265 | 0.25265 | 0.25265 | 0.0 | 1.71 Other | | 0.01849 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358095 ave 358095 max 358095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358095 Ave neighs/atom = 89.5238 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 248.7816 -14029.014 0 -13900.416 387.84418 47775.581 3000 247.59623 -14021.706 0 -13893.721 1430.0421 47767.667 Loop time of 12.5365 on 1 procs for 1000 steps with 4000 atoms Performance: 6.892 ns/day, 3.482 hours/ns, 79.767 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.718 | 11.718 | 11.718 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046362 | 0.046362 | 0.046362 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19777 | 0.19777 | 0.19777 | 0.0 | 1.65 Other | | 0.04494 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357033 ave 357033 max 357033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357033 Ave neighs/atom = 89.2583 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 267.04148 -14010.327 0 -13872.29 121.27183 47860.523 4000 267.53669 -14018.084 0 -13879.792 -438.12815 47851.82 Loop time of 14.647 on 1 procs for 1000 steps with 4000 atoms Performance: 5.899 ns/day, 4.069 hours/ns, 68.274 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.345 | 14.345 | 14.345 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064906 | 0.064906 | 0.064906 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2074 | 0.2074 | 0.2074 | 0.0 | 1.42 Other | | 0.02957 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357699 ave 357699 max 357699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357699 Ave neighs/atom = 89.4248 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 267.53669 -14018.084 0 -13879.792 -438.12815 47851.82 5000 269.93932 -14012.041 0 -13872.507 536.04372 47842.08 Loop time of 15.4362 on 1 procs for 1000 steps with 4000 atoms Performance: 5.597 ns/day, 4.288 hours/ns, 64.783 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.064 | 15.064 | 15.064 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074688 | 0.074688 | 0.074688 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.27964 | 0.27964 | 0.27964 | 0.0 | 1.81 Other | | 0.018 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356679 ave 356679 max 356679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356679 Ave neighs/atom = 89.1697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.850673441733, Press = 197.127455191498 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 269.93932 -14012.041 0 -13872.507 536.04372 47842.08 6000 273.71008 -14019.36 0 -13877.876 1309.1229 47789.278 Loop time of 13.2446 on 1 procs for 1000 steps with 4000 atoms Performance: 6.523 ns/day, 3.679 hours/ns, 75.502 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.958 | 12.958 | 12.958 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032528 | 0.032528 | 0.032528 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23704 | 0.23704 | 0.23704 | 0.0 | 1.79 Other | | 0.0173 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357458 ave 357458 max 357458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357458 Ave neighs/atom = 89.3645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049434418085, Press = 8.96878319079784 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 273.71008 -14019.36 0 -13877.876 1309.1229 47789.278 7000 276.78927 -14017.731 0 -13874.656 50.301985 47840.901 Loop time of 13.5755 on 1 procs for 1000 steps with 4000 atoms Performance: 6.364 ns/day, 3.771 hours/ns, 73.662 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.334 | 13.334 | 13.334 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03267 | 0.03267 | 0.03267 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19176 | 0.19176 | 0.19176 | 0.0 | 1.41 Other | | 0.01734 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357981 ave 357981 max 357981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357981 Ave neighs/atom = 89.4952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383590796995, Press = -33.3865403526812 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 276.78927 -14017.731 0 -13874.656 50.301985 47840.901 8000 273.19423 -14018.013 0 -13876.796 -1736.1102 47899.364 Loop time of 15.39 on 1 procs for 1000 steps with 4000 atoms Performance: 5.614 ns/day, 4.275 hours/ns, 64.977 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 0.42 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1841 | 0.1841 | 0.1841 | 0.0 | 1.20 Other | | 0.02991 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357403 ave 357403 max 357403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357403 Ave neighs/atom = 89.3508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.882219031393, Press = -2.75499295555798 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 273.19423 -14018.013 0 -13876.796 -1736.1102 47899.364 9000 269.98097 -14016.3 0 -13876.744 -1039.7165 47879.042 Loop time of 13.3136 on 1 procs for 1000 steps with 4000 atoms Performance: 6.490 ns/day, 3.698 hours/ns, 75.111 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.099 | 13.099 | 13.099 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031979 | 0.031979 | 0.031979 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 1.15 Other | | 0.02968 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356208 ave 356208 max 356208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356208 Ave neighs/atom = 89.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963362214958, Press = 7.48038316504017 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 269.98097 -14016.3 0 -13876.744 -1039.7165 47879.042 10000 274.0015 -14015.71 0 -13874.076 738.69941 47823.898 Loop time of 12.3986 on 1 procs for 1000 steps with 4000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.655 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 | 12.147 | 12.147 | 12.147 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031553 | 0.031553 | 0.031553 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20355 | 0.20355 | 0.20355 | 0.0 | 1.64 Other | | 0.01693 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356709 ave 356709 max 356709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356709 Ave neighs/atom = 89.1773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.978758522182, Press = 4.19675210435868 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 274.0015 -14015.71 0 -13874.076 738.69941 47823.898 11000 272.30615 -14018.198 0 -13877.439 1118.277 47799.946 Loop time of 13.2435 on 1 procs for 1000 steps with 4000 atoms Performance: 6.524 ns/day, 3.679 hours/ns, 75.509 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040753 | 0.040753 | 0.040753 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16634 | 0.16634 | 0.16634 | 0.0 | 1.26 Other | | 0.03386 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357096 ave 357096 max 357096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357096 Ave neighs/atom = 89.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923462245793, Press = 1.45627264997236 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 272.30615 -14018.198 0 -13877.439 1118.277 47799.946 12000 276.13699 -14018.687 0 -13875.949 178.42669 47834.215 Loop time of 12.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 6.786 ns/day, 3.537 hours/ns, 78.544 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.468 | 12.468 | 12.468 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047908 | 0.047908 | 0.047908 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18265 | 0.18265 | 0.18265 | 0.0 | 1.43 Other | | 0.03325 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357447 ave 357447 max 357447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357447 Ave neighs/atom = 89.3618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.156813186946, Press = -4.5546565255093 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 276.13699 -14018.687 0 -13875.949 178.42669 47834.215 13000 273.15031 -14019.053 0 -13877.858 -2678.2757 47926.541 Loop time of 12.3045 on 1 procs for 1000 steps with 4000 atoms Performance: 7.022 ns/day, 3.418 hours/ns, 81.271 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.1 | 12.1 | 12.1 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033155 | 0.033155 | 0.033155 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14013 | 0.14013 | 0.14013 | 0.0 | 1.14 Other | | 0.03134 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357170 ave 357170 max 357170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357170 Ave neighs/atom = 89.2925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.046769359794, Press = -1.85632212592657 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 273.15031 -14019.053 0 -13877.858 -2678.2757 47926.541 14000 275.54138 -14017.532 0 -13875.102 -1118.1745 47881.628 Loop time of 11.6041 on 1 procs for 1000 steps with 4000 atoms Performance: 7.446 ns/day, 3.223 hours/ns, 86.177 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032199 | 0.032199 | 0.032199 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14149 | 0.14149 | 0.14149 | 0.0 | 1.22 Other | | 0.01714 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 355866 ave 355866 max 355866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355866 Ave neighs/atom = 88.9665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026638914541, Press = 7.13009826473847 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 275.54138 -14017.532 0 -13875.102 -1118.1745 47881.628 15000 276.91094 -14019.115 0 -13875.976 649.81216 47815.359 Loop time of 10.6593 on 1 procs for 1000 steps with 4000 atoms Performance: 8.106 ns/day, 2.961 hours/ns, 93.815 timesteps/s 76.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.407 | 10.407 | 10.407 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046901 | 0.046901 | 0.046901 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 1.76 Other | | 0.0172 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356650 ave 356650 max 356650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356650 Ave neighs/atom = 89.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876805464535, Press = 2.1019256955951 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 276.91094 -14019.115 0 -13875.976 649.81216 47815.359 16000 274.83513 -14019.281 0 -13877.216 528.58423 47816.689 Loop time of 13.0017 on 1 procs for 1000 steps with 4000 atoms Performance: 6.645 ns/day, 3.612 hours/ns, 76.913 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.74 | 12.74 | 12.74 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063613 | 0.063613 | 0.063613 | 0.0 | 0.49 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 1.14 Other | | 0.04939 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357255 ave 357255 max 357255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357255 Ave neighs/atom = 89.3137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915394315848, Press = -1.13071036493053 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 274.83513 -14019.281 0 -13877.216 528.58423 47816.689 17000 270.78725 -14017.912 0 -13877.939 -1013.6869 47873.097 Loop time of 12.0904 on 1 procs for 1000 steps with 4000 atoms Performance: 7.146 ns/day, 3.358 hours/ns, 82.710 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.877 | 11.877 | 11.877 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053038 | 0.053038 | 0.053038 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14265 | 0.14265 | 0.14265 | 0.0 | 1.18 Other | | 0.01763 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357441 ave 357441 max 357441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357441 Ave neighs/atom = 89.3602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990416136707, Press = -2.00626639994253 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 270.78725 -14017.912 0 -13877.939 -1013.6869 47873.097 18000 271.34326 -14015.077 0 -13874.817 -1346.1692 47894.246 Loop time of 13.4847 on 1 procs for 1000 steps with 4000 atoms Performance: 6.407 ns/day, 3.746 hours/ns, 74.158 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031754 | 0.031754 | 0.031754 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21041 | 0.21041 | 0.21041 | 0.0 | 1.56 Other | | 0.05474 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356633 ave 356633 max 356633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356633 Ave neighs/atom = 89.1582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930802548523, Press = 2.67278587383163 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 271.34326 -14015.077 0 -13874.817 -1346.1692 47894.246 19000 273.88215 -14021.583 0 -13880.011 1405.1385 47780.183 Loop time of 12.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 7.074 ns/day, 3.393 hours/ns, 81.875 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.999 | 11.999 | 11.999 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0607 | 0.0607 | 0.0607 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1235 | 0.1235 | 0.1235 | 0.0 | 1.01 Other | | 0.03027 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356949 ave 356949 max 356949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356949 Ave neighs/atom = 89.2373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831024596802, Press = 6.35260905796351 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 273.88215 -14021.583 0 -13880.011 1405.1385 47780.183 20000 274.01486 -14014.834 0 -13873.193 1448.736 47801.039 Loop time of 12.6104 on 1 procs for 1000 steps with 4000 atoms Performance: 6.851 ns/day, 3.503 hours/ns, 79.300 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.314 | 12.314 | 12.314 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062109 | 0.062109 | 0.062109 | 0.0 | 0.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19012 | 0.19012 | 0.19012 | 0.0 | 1.51 Other | | 0.044 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357202 ave 357202 max 357202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357202 Ave neighs/atom = 89.3005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842511897893, Press = 0.639956194239359 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 274.01486 -14014.834 0 -13873.193 1448.736 47801.039 21000 274.48971 -14016.102 0 -13874.215 248.35621 47840.299 Loop time of 10.3091 on 1 procs for 1000 steps with 4000 atoms Performance: 8.381 ns/day, 2.864 hours/ns, 97.002 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.096 | 10.096 | 10.096 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16495 | 0.16495 | 0.16495 | 0.0 | 1.60 Other | | 0.01723 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357773 ave 357773 max 357773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357773 Ave neighs/atom = 89.4433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.813534821474, Press = -1.89757949092504 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 274.48971 -14016.102 0 -13874.215 248.35621 47840.299 22000 275.33107 -14016.158 0 -13873.836 -1421.5924 47896.488 Loop time of 15.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 5.629 ns/day, 4.263 hours/ns, 65.153 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.046 | 15.046 | 15.046 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04985 | 0.04985 | 0.04985 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 1.32 Other | | 0.04937 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357062 ave 357062 max 357062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357062 Ave neighs/atom = 89.2655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.75885284901, Press = -0.570170546080062 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 275.33107 -14016.158 0 -13873.836 -1421.5924 47896.488 23000 277.75604 -14015.311 0 -13871.736 -1074.2579 47887.354 Loop time of 12.9773 on 1 procs for 1000 steps with 4000 atoms Performance: 6.658 ns/day, 3.605 hours/ns, 77.058 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.803 | 12.803 | 12.803 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.98 Other | | 0.01688 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356500 ave 356500 max 356500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356500 Ave neighs/atom = 89.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.767695478875, Press = 1.23079238289572 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 277.75604 -14015.311 0 -13871.736 -1074.2579 47887.354 24000 273.67262 -14017.994 0 -13876.529 588.43345 47819.567 Loop time of 11.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 7.330 ns/day, 3.274 hours/ns, 84.837 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.539 | 11.539 | 11.539 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044334 | 0.044334 | 0.044334 | 0.0 | 0.38 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.18615 | 0.18615 | 0.18615 | 0.0 | 1.58 Other | | 0.0179 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356911 ave 356911 max 356911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356911 Ave neighs/atom = 89.2278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858340530611, Press = 1.50442575624327 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 273.67262 -14017.994 0 -13876.529 588.43345 47819.567 25000 277.85798 -14014.975 0 -13871.348 866.96071 47821.128 Loop time of 12.4679 on 1 procs for 1000 steps with 4000 atoms Performance: 6.930 ns/day, 3.463 hours/ns, 80.206 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.178 | 12.178 | 12.178 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082836 | 0.082836 | 0.082836 | 0.0 | 0.66 Outp 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16068 | 0.16068 | 0.16068 | 0.0 | 1.14 Other | | 0.01767 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356622 ave 356622 max 356622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356622 Ave neighs/atom = 89.1555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.018009247608, Press = -0.680299814498222 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.88697 -14029.291 0 -13898.571 -20.527542 47792.066 26000 257.39569 -14026.712 0 -13893.661 389.57615 47790.986 Loop time of 12.7492 on 1 procs for 1000 steps with 4000 atoms Performance: 6.777 ns/day, 3.541 hours/ns, 78.436 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.49 | 12.49 | 12.49 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059203 | 0.059203 | 0.059203 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1818 | 0.1818 | 0.1818 | 0.0 | 1.43 Other | | 0.01827 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356559 ave 356559 max 356559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356559 Ave neighs/atom = 89.1398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030699268707, Press = -0.649139252210428 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 257.39569 -14026.712 0 -13893.661 389.57615 47790.986 27000 250.64051 -14028.524 0 -13898.966 1563.4346 47740.398 Loop time of 13.0126 on 1 procs for 1000 steps with 4000 atoms Performance: 6.640 ns/day, 3.615 hours/ns, 76.849 timesteps/s 66.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.744 | 12.744 | 12.744 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070043 | 0.070043 | 0.070043 | 0.0 | 0.54 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18051 | 0.18051 | 0.18051 | 0.0 | 1.39 Other | | 0.01804 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356803 ave 356803 max 356803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356803 Ave neighs/atom = 89.2007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043264517717, Press = 0.554699162370707 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 250.64051 -14028.524 0 -13898.966 1563.4346 47740.398 28000 252.55909 -14029.894 0 -13899.343 1237.9254 47746.353 Loop time of 10.1511 on 1 procs for 1000 steps with 4000 atoms Performance: 8.511 ns/day, 2.820 hours/ns, 98.512 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9547 | 9.9547 | 9.9547 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031172 | 0.031172 | 0.031172 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14763 | 0.14763 | 0.14763 | 0.0 | 1.45 Other | | 0.01751 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357289 ave 357289 max 357289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357289 Ave neighs/atom = 89.3222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.069297760815, Press = 0.450715941493963 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.55909 -14029.894 0 -13899.343 1237.9254 47746.353 29000 254.82761 -14028.363 0 -13896.64 547.00984 47775.364 Loop time of 13.8009 on 1 procs for 1000 steps with 4000 atoms Performance: 6.260 ns/day, 3.834 hours/ns, 72.459 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.58 | 13.58 | 13.58 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046249 | 0.046249 | 0.046249 | 0.0 | 0.34 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15762 | 0.15762 | 0.15762 | 0.0 | 1.14 Other | | 0.01748 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357629 ave 357629 max 357629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357629 Ave neighs/atom = 89.4073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.077649746728, Press = -0.604501461427483 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 254.82761 -14028.363 0 -13896.64 547.00984 47775.364 30000 249.64122 -14027.958 0 -13898.916 636.20706 47773.197 Loop time of 14.6836 on 1 procs for 1000 steps with 4000 atoms Performance: 5.884 ns/day, 4.079 hours/ns, 68.103 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.376 | 14.376 | 14.376 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046448 | 0.046448 | 0.046448 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24307 | 0.24307 | 0.24307 | 0.0 | 1.66 Other | | 0.01777 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356859 ave 356859 max 356859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356859 Ave neighs/atom = 89.2147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066016200732, Press = -0.929583536201277 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 249.64122 -14027.958 0 -13898.916 636.20706 47773.197 31000 250.2759 -14026.748 0 -13897.378 334.60797 47787.163 Loop time of 13.1665 on 1 procs for 1000 steps with 4000 atoms Performance: 6.562 ns/day, 3.657 hours/ns, 75.951 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.91 | 12.91 | 12.91 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048584 | 0.048584 | 0.048584 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16458 | 0.16458 | 0.16458 | 0.0 | 1.25 Other | | 0.04287 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356838 ave 356838 max 356838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356838 Ave neighs/atom = 89.2095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.003155967284, Press = -0.543169551510449 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 250.2759 -14026.748 0 -13897.378 334.60797 47787.163 32000 256.92189 -14029.366 0 -13896.561 -257.74928 47800.454 Loop time of 10.5835 on 1 procs for 1000 steps with 4000 atoms Performance: 8.164 ns/day, 2.940 hours/ns, 94.487 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.353 | 10.353 | 10.353 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045999 | 0.045999 | 0.045999 | 0.0 | 0.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15412 | 0.15412 | 0.15412 | 0.0 | 1.46 Other | | 0.03046 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357132 ave 357132 max 357132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357132 Ave neighs/atom = 89.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007056614439, Press = -1.03304291258417 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 256.92189 -14029.366 0 -13896.561 -257.74928 47800.454 33000 246.71116 -14028.05 0 -13900.522 -46.382138 47794.857 Loop time of 11.6144 on 1 procs for 1000 steps with 4000 atoms Performance: 7.439 ns/day, 3.226 hours/ns, 86.100 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.395 | 11.395 | 11.395 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042494 | 0.042494 | 0.042494 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14729 | 0.14729 | 0.14729 | 0.0 | 1.27 Other | | 0.02998 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356756 ave 356756 max 356756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356756 Ave neighs/bor list builds = 0 Dangerous builds = 0 flag: Temp = 333.567497901997, Press = -0.972487726260616 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 339.44337 -13980.819 0 -13805.356 -1352.5449 48046.374 34000 338.80367 -13987.788 0 -13812.657 1915.1727 47909.867 Loop time of 10.5951 on 1 procs for 1000 steps with 4000 atoms Performance: 8.155 ns/day, 2.943 hours/ns, 94.383 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 | 10.391 | 10.391 | 10.391 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045471 | 0.045471 | 0.045471 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13084 | 0.13084 | 0.13084 | 0.0 | 1.23 Other | | 0.02823 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357054 ave 357054 max 357054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357054 Ave neighs/atom = 89.2635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.609134816131, Press = -2.80206735967303 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 338.80367 -13987.788 0 -13812.657 1915.1727 47909.867 35000 331.49437 -13980.844 0 -13809.49 2479.9013 47913.615 Loop time of 11.9171 on 1 procs for 1000 steps with 4000 atoms Performance: 7.250 ns/day, 3.310 hours/ns, 83.913 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.679 | 11.679 | 11.679 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042762 | 0.042762 | 0.042762 | 0.0 | 0.36 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.17723 | 0.17723 | 0.17723 | 0.0 | 1.49 Other | | 0.01798 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357947 ave 357947 max 357947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357947 Ave neighs/atom = 89.4868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.607069651559, Press = 1.39546598009882 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 331.49437 -13980.844 0 -13809.49 2479.9013 47913.615 36000 330.72942 -13985.484 0 -13814.527 -757.24958 48003.358 Loop time of 12.2098 on 1 procs for 1000 steps with 4000 atoms Performance: 7.076 ns/day, 3.392 hours/ns, 81.901 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.962 | 11.962 | 11.962 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030705 | 0.030705 | 0.030705 | 0.0 | 0.25 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.19968 | 0.19968 | 0.19968 | 0.0 | 1.64 Other | | 0.01791 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358475 ave 358475 max 358475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358475 Ave neighs/atom = 89.6188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.574893666557, Press = 1.6207351073995 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 330.72942 -13985.484 0 -13814.527 -757.24958 48003.358 37000 338.2633 -13980.794 0 -13805.942 -988.60437 48033.132 Loop time of 9.96769 on 1 procs for 1000 steps with 4000 atoms Performance: 8.668 ns/day, 2.769 hours/ns, 100.324 timesteps/s 84.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7793 | 9.7793 | 9.7793 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043138 | 0.043138 | 0.043138 | 0.0 | 0.43 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.12732 | 0.12732 | 0.12732 | 0.0 | 1.28 Other | | 0.01794 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357706 ave 357706 max 357706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357706 Ave neighs/atom = 89.4265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.583689223034, Press = 0.0170616982951113 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 338.2633 -13980.794 0 -13805.942 -988.60437 48033.132 38000 332.46899 -13984.243 0 -13812.386 333.93144 47973.153 Loop time of 8.73679 on 1 procs for 1000 steps with 4000 atoms Performance: 9.889 ns/day, 2.427 hours/ns, 114.459 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5668 | 8.5668 | 8.5668 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03126 | 0.03126 | 0.03126 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 1.39 Other | | 0.01766 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357472 ave 357472 max 357472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357472 Ave neighs/atom = 89.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.567106638309, Press = -0.778053574308682 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 332.46899 -13984.243 0 -13812.386 333.93144 47973.153 39000 329.39612 -13980.193 0 -13809.925 2058.7637 47928.837 Loop time of 9.61881 on 1 procs for 1000 steps with 4000 atoms Performance: 8.982 ns/day, 2.672 hours/ns, 103.963 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4361 | 9.4361 | 9.4361 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031774 | 0.031774 | 0.031774 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13283 | 0.13283 | 0.13283 | 0.0 | 1.38 Other | | 0.01814 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357848 ave 357848 max 357848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357848 Ave neighs/atom = 89.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530007704308, Press = 0.39837073892469 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 329.39612 -13980.193 0 -13809.925 2058.7637 47928.837 40000 337.76146 -13984.637 0 -13810.044 220.45583 47976.859 Loop time of 9.76362 on 1 procs for 1000 steps with 4000 atoms Performance: 8.849 ns/day, 2.712 hours/ns, 102.421 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5774 | 9.5774 | 9.5774 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031935 | 0.031935 | 0.031935 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13615 | 0.13615 | 0.13615 | 0.0 | 1.39 Other | | 0.01817 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358696 ave 358696 max 358696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358696 Ave neighs/atom = 89.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.490831799177, Press = 3.30990049786226 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 337.76146 -13984.637 0 -13810.044 220.45583 47976.859 41000 324.12318 -13984.479 0 -13816.936 -1555.9769 48032.24 Loop time of 9.22868 on 1 procs for 1000 steps with 4000 atoms Performance: 9.362 ns/day, 2.564 hours/ns, 108.358 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0484 | 9.0484 | 9.0484 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033076 | 0.033076 | 0.033076 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1292 | 0.1292 | 0.1292 | 0.0 | 1.40 Other | | 0.01802 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357967 ave 357967 max 357967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357967 Ave neighs/atom = 89.4917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483226197139, Press = 0.612529327953397 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 324.12318 -13984.479 0 -13816.936 -1555.9769 48032.24 42000 332.54224 -13981.468 0 -13809.573 -199.98519 47997.737 Loop time of 8.95949 on 1 procs for 1000 steps with 4000 atoms Performance: 9.643 ns/day, 2.489 hours/ns, 111.614 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.759 | 8.759 | 8.759 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037556 | 0.037556 | 0.037556 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14548 | 0.14548 | 0.14548 | 0.0 | 1.62 Other | | 0.01742 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357364 ave 357364 max 357364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357364 Ave neighs/atom = 89.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44548015087, Press = -0.641166458538195 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 332.54224 -13981.468 0 -13809.573 -199.98519 47997.737 43000 329.06623 -13988.527 0 -13818.429 858.42074 47939.384 Loop time of 8.40785 on 1 procs for 1000 steps with 4000 atoms Performance: 10.276 ns/day, 2.336 hours/ns, 118.936 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.232 | 8.232 | 8.232 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02899 | 0.02899 | 0.02899 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12979 | 0.12979 | 0.12979 | 0.0 | 1.54 Other | | 0.01708 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358271 ave 358271 max 358271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358271 Ave neighs/atom = 89.5678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404841836548, Press = -0.0726320730643924 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 329.06623 -13988.527 0 -13818.429 858.42074 47939.384 44000 328.21284 -13980.63 0 -13810.973 1683.1489 47939.069 Loop time of 8.21774 on 1 procs for 1000 steps with 4000 atoms Performance: 10.514 ns/day, 2.283 hours/ns, 121.688 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.054 | 8.054 | 8.054 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028584 | 0.028584 | 0.028584 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11761 | 0.11761 | 0.11761 | 0.0 | 1.43 Other | | 0.01756 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358075 ave 358075 max 358075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358075 Ave neighs/atom = 89.5187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.335208300246, Press = 1.1247541355115 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 328.21284 -13980.63 0 -13810.973 1683.1489 47939.069 45000 334.67792 -13987.598 0 -13814.6 -1977.2919 48038.11 Loop time of 8.76876 on 1 procs for 1000 steps with 4000 atoms Performance: 9.853 ns/day, 2.436 hours/ns, 114.041 timesteps/s 90.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6026 | 8.6026 | 8.6026 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029017 | 0.029017 | 0.029017 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11947 | 0.11947 | 0.11947 | 0.0 | 1.36 Other | | 0.01761 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358560 ave 358560 max 358560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358560 Ave neighs/atom = 89.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.322778229225, Press = 2.56052402384401 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 334.67792 -13987.598 0 -13814.6 -1977.2919 48038.11 46000 333.35092 -13980.306 0 -13807.993 -1054.8073 48033.569 Loop time of 8.37459 on 1 procs for 1000 steps with 4000 atoms Performance: 10.317 ns/day, 2.326 hours/ns, 119.409 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2172 | 8.2172 | 8.2172 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028671 | 0.028671 | 0.028671 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11064 | 0.11064 | 0.11064 | 0.0 | 1.32 Other | | 0.01805 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357196 ave 357196 max 357196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357196 Ave neighs/atom = 89.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352528102917, Press = -0.123455748236628 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 333.35092 -13980.306 0 -13807.993 -1054.8073 48033.569 47000 324.52772 -13981.081 0 -13813.329 673.56136 47970.629 Loop time of 7.9798 on 1 procs for 1000 steps with 4000 atoms Performance: 10.827 ns/day, 2.217 hours/ns, 125.316 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8236 | 7.8236 | 7.8236 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028473 | 0.028473 | 0.028473 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1102 | 0.1102 | 0.1102 | 0.0 | 1.38 Other | | 0.01753 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357632 ave 357632 max 357632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357632 Ave neighs/atom = 89.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363295120603, Press = 0.0246160557771766 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 324.52772 -13981.081 0 -13813.329 673.56136 47970.629 48000 341.50103 -13984.506 0 -13807.98 741.78172 47958.81 Loop time of 8.09741 on 1 procs for 1000 steps with 4000 atoms Performance: 10.670 ns/day, 2.249 hours/ns, 123.496 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9406 | 7.9406 | 7.9406 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028883 | 0.028883 | 0.028883 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11005 | 0.11005 | 0.11005 | 0.0 | 1.36 Other | | 0.01781 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358067 ave 358067 max 358067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358067 Ave neighs/atom = 89.5168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395797194945, Press = 0.579826787827845 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 341.50103 -13984.506 0 -13807.98 741.78172 47958.81 49000 328.62907 -13984.351 0 -13814.479 -756.26785 48009.479 Loop time of 8.53737 on 1 procs for 1000 steps with 4000 atoms Performance: 10.120 ns/day, 2.371 hours/ns, 117.132 timesteps/s 93.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3776 | 8.3776 | 8.3776 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028951 | 0.028951 | 0.028951 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11321 | 0.11321 | 0.11321 | 0.0 | 1.33 Other | | 0.01757 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358081 ave 358081 max 358081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358081 Ave neighs/atom = 89.5203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42501797666, Press = 1.68588128709753 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 328.62907 -13984.351 0 -13814.479 -756.26785 48009.479 50000 335.81699 -13980.044 0 -13806.456 -2560.1068 48089.526 Loop time of 8.04977 on 1 procs for 1000 steps with 4000 atoms Performance: 10.733 ns/day, 2.236 hours/ns, 124.227 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 | 7.8909 | 7.8909 | 7.8909 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029003 | 0.029003 | 0.029003 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11239 | 0.11239 | 0.11239 | 0.0 | 1.40 Other | | 0.0175 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357335 ave 357335 max 357335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357335 Ave neighs/atom = 89.3337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455304402199, Press = -0.111185653772829 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 335.81699 -13980.044 0 -13806.456 -2560.1068 48089.526 51000 334.53696 -13987.038 0 -13814.113 -61.716369 47975.97 Loop time of 7.85498 on 1 procs for 1000 steps with 4000 atoms Performance: 10.999 ns/day, 2.182 hours/ns, 127.308 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 | 7.7024 | 7.7024 | 7.7024 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028032 | 0.028032 | 0.028032 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10754 | 0.10754 | 0.10754 | 0.0 | 1.37 Other | | 0.01701 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 356757 ave 356757 max 356757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356757 Ave neighs/atom = 89.1893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47350483248, Press = -0.321400421450625 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 334.53696 -13987.038 0 -13814.113 -61.716369 47975.97 52000 341.66367 -13983.714 0 -13807.104 526.02293 47972.437 Loop time of 7.87779 on 1 procs for 1000 steps with 4000 atoms Performance: 10.968 ns/day, 2.188 hours/ns, 126.939 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7254 | 7.7254 | 7.7254 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027902 | 0.027902 | 0.027902 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 1.37 Other | | 0.01625 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357737 ave 357737 max 357737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357737 Ave neighs/atom = 89.4343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47551052578, Press = 0.404582017951849 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 341.66367 -13983.714 0 -13807.104 526.02293 47972.437 53000 336.7133 -13985.959 0 -13811.908 47.90361 47979.47 Loop time of 10.8798 on 1 procs for 1000 steps with 4000 atoms Performance: 7.941 ns/day, 3.022 hours/ns, 91.913 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 | 10.658 | 10.658 | 10.658 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046063 | 0.046063 | 0.046063 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 1.46 Other | | 0.0173 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357823 ave 357823 max 357823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357823 Ave neighs/atom = 89.4557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502436064051, Press = 0.625645710302087 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 336.7133 -13985.959 0 -13811.908 47.90361 47979.47 54000 329.95213 -13988.364 0 -13817.808 -808.11662 47997.259 Loop time of 13.2938 on 1 procs for 1000 steps with 4000 atoms Performance: 6.499 ns/day, 3.693 hours/ns, 75.223 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.063 | 13.063 | 13.063 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057381 | 0.057381 | 0.057381 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15544 | 0.15544 | 0.15544 | 0.0 | 1.17 Other | | 0.01775 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357721 ave 357721 max 357721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357721 Ave neighs/atom = 89.4303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454737586201, Press = 0.434817487121054 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 329.95213 -13988.364 0 -13817.808 -808.11662 47997.259 55000 333.71575 -13982.521 0 -13810.02 -483.70071 48009.054 Loop time of 10.4844 on 1 procs for 1000 steps with 4000 atoms Performance: 8.241 ns/day, 2.912 hours/ns, 95.380 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 | 10.308 | 10.308 | 10.308 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030935 | 0.030935 | 0.030935 | 0.0 | 0.30 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12775 | 0.12775 | 0.12775 | 0.0 | 1.22 Other | | 0.01773 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357137 ave 357137 max 357137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357137 Ave neighs/atom = 89.2843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437309351757, Press = -0.961650948480239 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 333.71575 -13982.521 0 -13810.02 -483.70071 48009.054 56000 330.75394 -13987.364 0 -13816.393 1357.2478 47925.168 Loop time of 10.9716 on 1 procs for 1000 steps with 4000 atoms Performance: 7.875 ns/day, 3.048 hours/ns, 91.144 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.78 | 10.78 | 10.78 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062137 | 0.062137 | 0.062137 | 0.0 | 0.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11186 | 0.11186 | 0.11186 | 0.0 | 1.02 Other | | 0.01729 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357311 ave 357311 max 357311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357311 Ave neighs/atom = 89.3277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426506094975, Press = -0.194072636621624 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 330.75394 -13987.364 0 -13816.393 1357.2478 47925.168 57000 333.9069 -13983.302 0 -13810.702 1140.6981 47950.083 Loop time of 13.0383 on 1 procs for 1000 steps with 4000 atoms Performance: 6.627 ns/day, 3.622 hours/ns, 76.697 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058983 | 0.058983 | 0.058983 | 0.0 | 0.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13329 | 0.13329 | 0.13329 | 0.0 | 1.02 Other | | 0.01765 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358643 ave 358643 max 358643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358643 Ave neighs/atom = 89.6607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406891985221, Press = 1.112112228799 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 333.9069 -13983.302 0 -13810.702 1140.6981 47950.083 58000 323.41144 -13983.978 0 -13816.803 -436.32666 47994.848 Loop time of 13.2774 on 1 procs for 1000 steps with 4000 atoms Performance: 6.507 ns/day, 3.688 hours/ns, 75.316 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.983 | 12.983 | 12.983 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048203 | 0.048203 | 0.048203 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18759 | 0.18759 | 0.18759 | 0.0 | 1.41 Other | | 0.05831 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 358621 ave 358621 max 358621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358621 Ave neighs/atom = 89.6552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382476880234, Press = 0.74157111333908 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 323.41144 -13983.978 0 -13816.803 -436.32666 47994.848 59000 333.49439 -13985.277 0 -13812.89 -606.91911 48000.63 Loop time of 11.4935 on 1 procs for 1000 steps with 4000 atoms Performance: 7.517 ns/day, 3.193 hours/ns, 87.006 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033566 | 0.033566 | 0.033566 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 1.42 Other | | 0.01837 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357887 ave 357887 max 357887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357887 Ave neighs/atom = 89.4718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378075515752, Press = -0.28150170611028 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 333.49439 -13985.277 0 -13812.89 -606.91911 48000.63 60000 332.05354 -13987.927 0 -13816.285 -160.78094 47975.748 Loop time of 12.3524 on 1 procs for 1000 steps with 4000 atoms Performance: 6.995 ns/day, 3.431 hours/ns, 80.956 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.142 | 12.142 | 12.142 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033347 | 0.033347 | 0.033347 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15818 | 0.15818 | 0.15818 | 0.0 | 1.28 Other | | 0.01844 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357710 ave 357710 max 357710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357710 Ave neighs/atom = 89.4275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.335730275913, Press = -0.317489623054754 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 332.05354 -13987.927 0 -13816.285 -160.78094 47975.748 61000 333.03828 -13983.451 0 -13811.3 548.92847 47968.489 Loop time of 14.6305 on 1 procs for 1000 steps with 4000 atoms Performance: 5.905 ns/day, 4.064 hours/ns, 68.350 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.328 | 14.328 | 14.328 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063649 | 0.063649 | 0.063649 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.20795 | 0.20795 | 0.20795 | 0.0 | 1.42 Other | | 0.0313 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 357589 ave 357589 max 357589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357589 Ave neighs/atom = 89.3972 Neighbor list builds = 0 Dangerous builds = 0 47983.7243353159 ALL DONE Total wall time: 0:11:41