LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.37136 5.37136 5.37136 Created orthogonal box = (0 0 0) to (53.7136 53.7136 53.7136) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 19.3903 ghost atom cutoff = 19.3903 binsize = 9.69515, bins = 6 6 6 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) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -6632.885 0 -6562.3055 486.45741 154971.41 1000 255.25219 -6609.8392 0 -6543.8843 63.375883 155733.94 Loop time of 10.8311 on 1 procs for 1000 steps with 2000 atoms Performance: 7.977 ns/day, 3.009 hours/ns, 92.326 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 97.75 Neigh | 0.048233 | 0.048233 | 0.048233 | 0.0 | 0.45 Comm | 0.031937 | 0.031937 | 0.031937 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1393 | 0.1393 | 0.1393 | 0.0 | 1.29 Other | | 0.0245 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8726 ave 8726 max 8726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 520466 ave 520466 max 520466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520466 Ave neighs/atom = 260.233 Neighbor list builds = 2 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 255.25219 -6609.8392 0 -6543.8843 63.375883 155733.94 2000 276.00457 -6636.5136 0 -6565.1965 -83.366507 155483.44 Loop time of 9.64732 on 1 procs for 1000 steps with 2000 atoms Performance: 8.956 ns/day, 2.680 hours/ns, 103.656 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 | 9.4171 | 9.4171 | 9.4171 | 0.0 | 97.61 Neigh | 0.044613 | 0.044613 | 0.044613 | 0.0 | 0.46 Comm | 0.042716 | 0.042716 | 0.042716 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11506 | 0.11506 | 0.11506 | 0.0 | 1.19 Other | | 0.02777 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8563 ave 8563 max 8563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 521540 ave 521540 max 521540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521540 Ave neighs/atom = 260.77 Neighbor list builds = 2 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 276.00457 -6636.5136 0 -6565.1965 -83.366507 155483.44 3000 281.79042 -6680.754 0 -6607.9419 -12.209276 154975.52 Loop time of 10.2404 on 1 procs for 1000 steps with 2000 atoms Performance: 8.437 ns/day, 2.845 hours/ns, 97.653 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing brereakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5032 | 9.5032 | 9.5032 | 0.0 | 97.74 Neigh | 0.06569 | 0.06569 | 0.06569 | 0.0 | 0.68 Comm | 0.042259 | 0.042259 | 0.042259 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.099851 | 0.099851 | 0.099851 | 0.0 | 1.03 Other | | 0.01199 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 526654 ave 526654 max 526654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526654 Ave neighs/atom = 263.327 Neighbor list builds = 3 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 320.83074 -6674.9047 0 -6592.0049 -42.647394 155103.15 4000 312.49524 -6682.7875 0 -6602.0415 -45.7563 155001.8 Loop time of 10.3153 on 1 procs for 1000 steps with 2000 atoms Performance: 8.376 ns/day, 2.865 hours/ns, 96.943 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.06 | 10.06 | 10.06 | 0.0 | 97.53 Neigh | 0.083386 | 0.083386 | 0.083386 | 0.0 | 0.81 Comm | 0.047748 | 0.047748 | 0.047748 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11186 | 0.11186 | 0.11186 | 0.0 | 1.08 Other | | 0.01197 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8251 ave 8251 max 8251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528937 ave 528937 max 528937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528937 Ave neighs/atom = 264.469 Neighbor list builds = 4 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 312.49524 -6682.7875 0 -6602.0415 -45.7563 155001.8 5000 316.30575 -6685.7053 0 -6603.9747 -590.96678 155119.75 Loop time of 9.94626 on 1 procs for 1000 steps with 2000 atoms Performance: 8.687 ns/day, 2.763 hours/ns, 100.540 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 | 9.7671 | 9.7671 | 9.7671 | 0.0 | 98.20 Neigh | 0.056889 | 0.056889 | 0.056889 | 0.0 | 0.57 Comm | 0.051073 | 0.051073 | 0.051073 | 0.0 | 0.51 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059653 | 0.059653 | 0.059653 | 0.0 | 0.60 Other | | 0.01157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8285 ave 8285 max 8285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528433 ave 528433 max 528433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528433 Ave neighs/atom = 264.216 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 311.847424192525, Press = 41.9390734901541 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 316.30575 -6685.7053 0 -6603.9747 -590.96678 155119.75 6000 316.04586 -6687.4423 0 -6605.7789 -781.20402 155142.69 Loop time of 10.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 8.133 ns/day, 2.951 hours/ns, 94.128 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.423 | 10.423 | 10.423 | 0.0 | 98.11 Neigh | 0.011727 | 0.011727 | 0.011727 | 0.0 | 0.11 Comm | 0.057536 | 0.057536 | 0.057536 | 0.0 | 0.54 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 1.13 Other | | 0.01151 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8263 ave 8263 max 8263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 527254 ave 527254 max 527254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527254 Ave neighs/atom = 263.627 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.269655465738, Press = 22.6951224003282 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 316.04586 -6687.4423 0 -6605.7789 -781.20402 155142.69 7000 313.89855 -6687.1146 0 -6606.006 338.73957 154868.57 Loop time of 10.5984 on 1 procs for 1000 steps with 2000 atoms Performance: 8.152 ns/day, 2.944 hours/ns, 94.354 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.398 | 10.398 | 10.398 | 0.0 | 98.11 Neigh | 0.042033 | 0.042033 | 0.042033 | 0.0 | 0.40 Comm | 0.030318 | 0.030318 | 0.030318 | 0.0 | 0.29 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.091974 | 0.091974 | 0.091974 | 0.0 | 0.87 Other | | 0.03635 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266 ave 8266 max 8266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 527837 ave 527837 max 527837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527837 Ave neighs/atom = 263.918 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 311.865461833168, Press = 7.81279633956664 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 313.89855 -6687.1146 0 -6606.006 338.73957 154868.57 8000 305.62169 -6684.6073 0 -6605.6374 50.46644 154973.35 Loop time of 9.26903 on 1 procs for 1000 steps with 2000 atoms Performance: 9.321 ns/day, 2.575 hours/ns, 107.886 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1242 | 9.1242 | 9.1242 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045069 | 0.045069 | 0.045069 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.087816 | 0.087816 | 0.087816 | 0.0 | 0.95 Other | | 0.01189 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8247 ave 8247 max 8247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529937 ave 529937 max 529937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529937 Ave neighs/atom = 264.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952654905393, Pess = 0.458420814410032 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 271.46756 -6701.1047 0 -6630.96 -314.98741 154852.47 9000 277.63734 -6700.8137 0 -6629.0747 -137.35658 154784.17 Loop time of 10.872 on 1 procs for 1000 steps with 2000 atoms Performance: 7.947 ns/day, 3.020 hours/ns, 91.980 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.671 | 10.671 | 10.671 | 0.0 | 98.15 Neigh | 0.013627 | 0.013627 | 0.013627 | 0.0 | 0.13 Comm | 0.029 | 0.029 | 0.029 | 0.0 | 0.27 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.13036 | 0.13036 | 0.13036 | 0.0 | 1.20 Other | | 0.0279 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201 ave 8201 max 8201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530360 ave 530360 max 530360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530360 Ave neighs/atom = 265.18 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 272.935575560739, Press = -0.948521155508613 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 277.63734 -6700.8137 0 -6629.0747 -137.35658 154784.17 10000 269.77454 -6707.8635 0 -6638.1562 -223.22724 154688.71 Loop time of 9.60377 on 1 procs for 1000 steps with 2000 atoms Performance: 8.996 ns/day, 2.668 hours/ns, 104.126 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4102 | 9.4102 | 9.4102 | 0.0 | 97.98 Neigh | 0.045374 | 0.045374 | 0.045374 | 0.0 | 0.47 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10664 | 0.10664 | 0.10664 | 0.0 | 1.11 Other | | 0.012 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530328 ave 530328 max 530328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530328 Ave neighs/atom = 265.164 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.25665046342, Press = -2.10277891593799 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 269.77454 -6707.8635 0 -6638.1562 -223.22724 154688.71 11000 278.58144 -6709.7588 0 -6637.7758 308.12585 154541.74 Loop time of 10.2399 on 1 procs for 1000 steps with 2000 atoms Performance: 8.438 ns/day, 2.844 hours/ns, 97.657 timesteps/s 58.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.051 | 10.051 | 10.051 | 0.0 | 98.15 Neigh | 0.058451 | 0.058451 | 0.058451 | 0.0 | 0.57 Comm | 0.027793 | 0.027793 | 0.027793 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091131 | 0.091131 | 0.091131 | 0.0 | 0.89 Other | | 0.01177 | | | 0.11 Nlocal: ocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266 ave 8266 max 8266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528441 ave 528441 max 528441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528441 Ave neighs/atom = 264.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.428463972395, Press = -1.18402156722281 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 289.60582 -6692.6452 0 -6617.8136 310.79314 154775.33 12000 292.45433 -6693.9776 0 -6618.4101 524.10434 154704.7 Loop time of 11.4269 on 1 procs for 1000 steps with 2000 atoms Performance: 7.561 ns/day, 3.174 hours/ns, 87.513 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.254 | 11.254 | 11.254 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043062 | 0.043062 | 0.043062 | 0.0 | 0.38 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.89 Other | | 0.02796 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266 ave 8266 max 8266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529194 ave 529194 max 529194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529194 Ave neighs/atom = 264.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72802569495, Press = -0.0301126608252255 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 292.45433 -6693.9776 0 -6618.4101 524.10434 154704.7 13000 294.06367 -6691.7819 0 -6615.7985 516.71374 154734.64 Loop time of 12.6621 on 1 procs for 1000 steps with 2000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.976 timesteps/s 52.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.45 | 12.45 | 12.45 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15551 | 0.15551 | 0.15551 | 0.0 | 1.23 Other | | 0.01181 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8270 ave 8270 max 8270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529528 ave 529528 max 529528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529528 Ave neighs/atom = 264.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.710531910435, Press = 0.545523768835367 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 294.06367 -6691.7819 0 -6615.7985 516.71374 154734.64 14000 300.16484 -6692.686 0 -6615.1261 233.57469 154812.92 Loop time of 8.8681 on 1 procs for 1000 steps with 2000 atoms Performance: 9.743 ns/day, 2.463 hours/ns, 112.764 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7454 | 8.7454 | 8.7 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043784 | 0.043784 | 0.043784 | 0.0 | 0.47 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.13348 | 0.13348 | 0.13348 | 0.0 | 1.42 Other | | 0.02803 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530060 ave 530060 max 530060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530060 Ave neighs/atom = 265.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368241031908, Press = 0.77656492267353 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 266.61633 -6714.2044 0 -6645.3132 -157.17197 154581.39 15000 271.84194 -6712.0421 0 -6641.8006 -851.13031 154817.79 Loop time of 12.4432 on 1 procs for 1000 steps with 2000 atoms Performance: 6.944 ns/day, 3.456 hours/ns, 80.365 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.198 | 12.198 | 12.198 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042656 | 0.042656 | 0.042656 | 0.0 | 0.34 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.17553 | 0.17553 | 0.17553 | 0.0 | 1.41 Other | | 0.02745 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530256 ave 530256 max 530256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530256 Ave neighs/atom = 265.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234016821985, Press = -0.215975887862047 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 271.84194 -6712.0421 0 -6641.8006 -851.13031 154817.79 16000 279.10932 -6707.3211 0 -6635.2018 270.25315 154597.73 Loop time of 10.3396 on 1 procs for 1000 steps with 2000 atoms Performance: 8.356 ns/day, 2.872 hours/ns, 96.715 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 | 10.202 | 10.202 | 10.202 | 0.0 | 98.67 Neigh | 0.011735 | 0.011735 | 0.011735 | 0.0 | 0.11 Comm | 0.046982 | 0.046982 | 0.046982 | 0.0 | 0.45 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.066313 | 0.066313 | 0.066313 | 0.0 | 0.64 Other | | 0.01216 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 530009 ave 530009 max 530009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530009 Ave neighs/atom = 265.005 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.320181155413, Press = -0.407127462774437 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 279.10932 -6707.3211 0 -6635.2018 270.25315 154597.73 17000 270.20114 -6710.018 0 -6640.2005 124.26891 154572.46 Loop time of 10.3445 on 1 procs for 1000 steps with 2000 atoms Performance: 8.352 ns/day, 2.873 hours/ns, 96.669 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 | 10.18 | 10.18 | 10.18 | 0.0 | 98.41 Neigh | 0.026522 | 0.026522 | 0.026522 | 0.0 | 0.26 Comm | 0.030855 | 0.030855 | 0.030855 | 0.0 | 0.30 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.083089 | 0.083089 | 0.083089 | 0.0 | 0.80 Other | | 0.02442 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529662 ave 529662 max 529662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529662 Ave neighs/atom = 264.831 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.373498230853, Press = -0.224795051830266 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 270.20114 -6710.018 0 -6640.2005 124.26891 154572.46 18000 276.1662 -6712.6933 0 -6641.3344 -35.128853 154578.89 Loop time of 9.64423 on 1 procs for 1000 steps with 2000 atoms Performance: 8.959 ns/day, 2.679 hours/ns, 103.689 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 | 9.4857 | 9.4857 | 9.4857 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07335 | 0.07335 | 0.07335 | 0.0 | 0.76 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065243 | 0.065243 | 0.065243 | 0.0 | 0.68 Other | | 0.01995 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529303 ave 529303 max 529303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529303 Ave neighs/atom = 264.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446320893598, Press = 0.846113828455627 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 276.1662 -6712.6933 0 -6641.3344 -35.128853 154578.89 19000 273.95853 -6711.1613 0 -6640.3729 -432.37256 154727.47 Loop time of 8.43812 on 1 procs for 1000 steps with 2000 atoms Performance: 10.239 ns/day, 2.344 hours/ns, 118.510 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.286 | 8.286 | 8.286 | 0.0 | 98.20 Neigh | 0.011729 | 0.011729 | 0.011729 | 0.0 | 0.14 Comm | 0.044144 | 0.044144 | 0.044144 | 0.0 | 0.52 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.084433 | 0.084433 | 0.084433 | 0.0 | 1.00 Other | | 0.01179 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 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: 530288 ave 530288 max 530288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530288 Ave neighs/atom = 265.144 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.295689686803, Press = -0.446544485636099 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 273.95853 -6711.1613 0 -6640.3729 -432.37256 154727.47 20000 279.02086 -6710.7822 0 -6638.6857 57.543856 154581.39 Loop time of 7.10108 on 1 procs for 1000 steps with 2000 atoms Performance: 12.167 ns/day, 1.973 hours/ns, 140.824 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.979 | 6.979 | 6.979 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027939 | 0.027939 | 0.027939 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.071819 | 0.071819 | 0.071819 | 0.0 | 1.01 Other | | 0.0223 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528805 ave 528805 max 528805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528805 Ave neighs/atom = 264.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413256828812, Press = -0.667481241958155 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 279.02086 -6710.7822 0 -6638.6857 57.543856 154581.39 21000 280.15806 -6709.8288 0 -6637.4385 36.17533 154599.65 Loop time of 9.3972 on 1 procs for 1000 steps with 2000 atoms Performance: 9.194 ns/day, 2.610 hours/ns, 106.415 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 | 9.2492 | 9.2492 | 9.2492 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048904 | 0.048904 | 0.048904 | 0.0 | 0.52 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.086837 | 0.086837 | 0.086837 | 0.0 | 0.92 Other | | 0.0122 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529561 ave 529561 max 529561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529561 Ave neighs/atom = 264.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408188734997, Press = 0.498123473937998 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 280.15806 -6709.8288 0 -6637.4385 36.17533 154599.65 22000 269.38329 -6711.6531 0 -6642.0468 -152.22093 154631.84 Loop time of 10.5399 on 1 procs for 1000 steps with 2000 atoms Performance: 8.197 ns/day, 2.928 hours/ns, 94.878 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029805 | 0.029805 | 0.029805 | 0.0 | 0.28 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.99 Other | | 0.01196 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 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: 529943 ave 529943 max 529943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529943 Ave neighs/atom = 264.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434007009476, Press = -0.377242547269097 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 269.38329 -6711.6531 0 -6642.0468 -152.22093 154631.84 23000 277.30056 -6710.3769 0 -6638.7249 880.95846 154369.82 Loop time of 8.66682 on 1 procs for 1000 steps with 2000 atoms Performance: 9.969 ns/day, 2.407 hours/ns, 115.383 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5613 | 8.5613 | 8.5613 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029192 | 0.029192 | 0.029192 | 0.0 | 0.34 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.064103 | 0.064103 | 0.064103 | 0.0 | 0.74 Other | | 0.01224 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529782 ave 529782 max 529782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529782 Ave neighs/atom = 264.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.552011302264, Press = -0.196580725815554 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 277.30056 -6710.3769 0 -6638.7249 880.95846 154369.82 24000 274.55971 -6711.1227 0 -6640.1789 -769.93986 154814.6 Loop time of 7.85106 on 1 procs for 1000 steps with 2000 atoms Performance: 11.005 ns/day, 2.181 hours/ns, 127.371 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6891 | 7.6891 | 7.6891 | 0.0 | 97.94 Neigh | 0.042216 | 0.042216 | 0.042216 | 0.0 | 0.54 Comm | 0.028954 | 0.028954 | 0.028954 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.078678 | 0.078678 | 0.078678 | 0.0 | 1.00 Other | | 0.01205 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529107 ave 529107 max 529107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529107 Ave neighs/atom = 264.553 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.547884118258, Press = 0.524525330816654 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 274.55971 -6711.1227 0 -6640.1789 -769.93986 154814.6 25000 275.37569 -6709.7584 0 -6638.6038 -152.75546 154659.9 Loop time of 8.27671 on 1 procs for 1000 steps with 2000 atoms Performance: 10.439 ns/day, 2.299 hours/ns, 120.821 timesteps/s 80.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0832 | 8.0832 | 8.0832 | 0.0 | 97.66 Neigh | 0.026925 | 0.026925 | 0.026925 | 0.0 | 0.33 Comm | 0.062839 | 0.062839 | 0.062839 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.082752 | 0.082752 | 0.082752 | 0.0 | 1.00 Other | | 0.02103 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529922 ave 529922 max 529922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529922 Ave neighs/atom = 264.961 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.602658665263, Press = -0.207892739383292 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 275.37569 -6709.7584 0 -6638.6038 -152.75546 154659.9 26000 277.40926 -6710.3187 0 -6638.6386 99.684214 154594.09 Loop time of 7.19027 on 1 procs for 1000 steps with 2000 atoms Performance: 12.016 ns/day, 1.997 hours/ns, 139.077 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 | 7.0926 | 7.0926 | 7.0926 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027083 | 0.027083 | 0.027083 | 0.0 | 0.38 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058654 | 0.058654 | 0.058654 | 0.0 | 0.82 Other | | 0.01192 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529872 ave 529872 max 529872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529872 Ave neighs/atom = 264.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572323546095, Press = -0.0268156183831385 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 277.40926 -6710.3187 0 -6638.6386 99.684214 154594.09 27000 276.05131 -6711.3028 0 -6639.9736 -533.9735 154750.68 Loop time of 8.67261 on 1 procs for 1000 steps with 2000 atoms Performance: 9.962 ns/day, 2.409 hours/ns, 115.306 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 | 8.4937 | 8.4937 | 8.4937 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056314 | 0.056314 | 0.056314 | 0.0 | 0.65 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11022 | 0.11022 | 0.11022 | 0.0 | 1.27 Other | | 0.01238 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529974 ave 529974 max 529974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529974 Ave neighs/atom = 264.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.531490818892, Press = 0.363659293942492 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 276.05131 -6711.3028 0 -6639.9736 -533.9735 154750.68 28000 280.93304 -6713.9202 0 -6641.3296 241.09568 154500.58 Loop time of 7.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 11.519 ns/day, 2.084 hours/ns, 133.317 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3805 | 7.3805 | 7.3805 | 0.0 | 98.39 Neigh | 0.011684 | 0.011684 | 0.011684 | 0.0 | 0.16 Comm | 0.030602 | 0.030602 | 0.030602 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066033 | 0.066033 | 0.066033 | 0.0 | 0.88 Other | | 0.0121 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528855 ave 528855 max 528855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528855 Ave neighs/atom = 264.428 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.519671054526, Press = -0.128830321765757 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 280.93304 -6713.9202 0 -6641.3296 241.09568 154500.58 29000 274.3752 -6710.5946 0 -6639.6985 -15.268662 154604.29 Loop time of 8.29152 on 1 procs for 1000 steps with 2000 atoms Performance: 10.420 ns/day, 2.303 hours/ns, 120.605 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1421 | 8.1421 | 8.1421 | 0.0 | 98.20 Neigh | 0.029307 | 0.029307 | 0.029307 | 0.0 | 0.35 Comm | 0.02901 | 0.02901 | 0.02901 | 0.0 | 0.35 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.079159 | 0.079159 | 0.079159 | 0.0 | 0.95 Other | | 0.01193 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 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: 530099 ave 530099 max 530099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530099 Ave neighs/atom = 265.05 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.419354318005, Press = -0.0173434954120025 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 274.3752 -6710.5946 0 -6639.6985 -15.268662 154604.29 30000 266.07715 -6712.8734 0 -6644.1215 165.68074 154535.85 Loop time of 9.12799 on 1 procs for 1000 steps with 2000 atoms Performance: 9.465 ns/day, 2.536 hours/ns, 109.553 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9734 | 8.9734 | 8.9734 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044499 | 0.044499 | 0.044499 | 0.0 | 0.49 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.098173 | 0.098173 | 0.098173 | 0.0 | 1.08 Other | | 0.01193 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529566 ave 529566 max 529566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529566 Ave neighs/atom = 264.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370714562222, Press = -0.05008614170485 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step E_pair E_mol TotEng Press Volume 30000 294.18404 -6692.4909 0 -6616.4764 528.92012 154722.64 31000 296.52942 -6689.3964 0 -6612.7758 255.66892 154853.91 Loop time of 7.59649 on 1 procs for 1000 steps with 2000 atoms Performance: 11.374 ns/day, 2.110 hours/ns, 131.640 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4689 | 7.4689 | 7.4689 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048264 | 0.048264 | 0.048264 | 0.0 | 0.64 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.067217 | 0.067217 | 0.067217 | 0.0 | 0.88 Other | | 0.01208 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8274 ave 8274 max 8274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529819 ave 529819 max 529819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529819 Ave neighs/atom = 264.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020300173694, Press = 0.512890095736317 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 296.52942 -6689.3964 0 -6612.7758 255.66892 154853.91 32000 288.40959 -6691.1984 0 -6616.6759 137.07479 154842.69 Loop time of 7.75332 on 1 procs for 1000 steps with 2000 atoms Performance: 11.144 ns/day, 2.154 hours/ns, 128.977 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6238 | 7.6238 | 7.6238 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031397 | 0.031397 | 0.031397 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.074934 | 0.074934 | 0.074934 | 0.0 | 0.97 Other | | 0.02314 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255 ave 8255 max 8255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529155 ave 529155 max 529155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529155 Ave neighs/atom = 264.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.073003837321, Press = 0.333427349946105 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 288.40959 -6691.1984 0 -6616.6759 137.07479 154842.69 33000 287.16777 -6693.1819 0 -6618.9804 36.59491 154846.47 Loop time of 7.65663 on 1 procs for 1000 steps with 2000 atoms Performance: 11.284 ns/day, 2.127 hours/ns, 130.606 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5471 | 7.5471 | 7.5471 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031164 | 0.031164 | 0.031164 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066461 | 0.066461 | 0.066461 | 0.0 | 0.87 Other | | 0.01193 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8266 ave 8266 max 8266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529330 ave 529330 max 529330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528140 Ave neighs/atom = 264.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838063803786, Press = -0.317603048995009 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 326.01743 -6681.2941 0 -6597.0541 -666.4394 155243.86 34000 335.36076 -6681.5177 0 -6594.8635 423.0883 154944.16 Loop time of 7.22476 on 1 procs for 1000 steps with 2000 atoms Performance: 11.959 ns/day, 2.007 hours/ns, 138.413 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1064 | 7.1064 | 7.1064 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033073 | 0.033073 | 0.033073 | 0.0 | 0.46 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.072918 | 0.072918 | 0.072918 | 0.0 | 1.01 Other | | 0.0124 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258 ave 8258 max 8258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 527695 ave 527695 max 527695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527695 Ave neighs/atom = 263.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859492430834, Press = 0.902258468947975 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 335.36076 -6681.5177 0 -6594.8635 423.0883 154944.16 35000 332.5644 -6681.2999 0 -6595.3683 -230.06114 155130.23 Loop time of 6.56888 on 1 procs for 1000 steps with 2000 atoms Performance: 13.153 ns/day, 1.825 hours/ns, 152.233 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 | 6.4597 | 6.4597 | 6.4597 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030492 | 0.030492 | 0.030492 | 0.0 | 0.46 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.067042 | 0.067042 | 0.067042 | 0.0 | 1.02 Other | | 0.01168 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249 ave 8249 max 8249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528764 ave 528764 max 528764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528764 Ave neighs/atom = 264.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913906513914, Press = 0.0563491884476325 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 332.5644 -6681.2999 0 -6595.3683 -230.06114 155130.23 36000 339.82123 -6680.2776 0 -6592.4708 -378.27228 155184.7 Loop time of 6.10974 on 1 procs for 1000 steps with 2000 atoms Performance: 14.141 ns/day, 1.697 hours/ns, 163.673 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.01 | 6.01 | 6.01 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02792 | 0.02792 | 0.02792 | 0.0 | 0.46 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060798 | 0.060798 | 0.060798 | 0.0 | 1.00 Other | | 0.01097 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8258 ave 8258 max 8258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 527718 ave 527718 max 527718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527718 Ave neighs/atom = 263.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946492963122, Press = 0.130262741351543 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 339.82123 -6680.2776 0 -6592.4708 -378.27228 155184.7 37000 337.31792 -6678.7203 0 -6591.5604 -102.83522 155131.58 Loop time of 6.95209 on 1 procs for 1000 steps with 2000 atoms Performance: 12.428 ns/day, 1.931 hours/ns, 143.842 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 | 6.8492 | 6.8492 | 6.8492 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028784 | 0.028784 | 0.028784 | 0.0 | 0.41 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.062746 | 0.062746 | 0.062746 | 0.0 | 0.90 Other | | 0.0114 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8261 ave 8261 max 8261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 527758 ave 527758 max 527758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527758 Ave neighs/atom = 263.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936465865789, Press = -0.063691650014912 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 337.31792 -6678.7203 0 -6591.5604 -102.83522 155131.58 38000 336.82025 -6682.8224 0 -6595.7911 365.37406 154949.01 Loop time of 7.64672 on 1 procs for 1000 steps with 2000 atoms Performance: 11.299 ns/day, 2.124 hours/ns, 130.775 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 | 7.507 | 7.507 | 7.507 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038617 | 0.038617 | 0.038617 | 0.0 | 0.51 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.07903 | 0.07903 | 0.07903 | 0.0 | 1.03 Other | | 0.02207 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8274 ave 8274 max 8274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528159 ave 528159 max 528159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528159 Ave neighs/atom = 264.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963599944164, Press = 0.443701566854763 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 336.82025 -6682.8224 0 -6595.7911 365.37406 154949.01 39000 337.10215 -6681.0944 0 -6593.9902 422.0388 154949.88 Loop time of 6.06935 on 1 procs for 1000 steps with 2000 atoms Performance: 14.235 ns/day, 1.686 hours/ns, 164.762 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 | 5.9713 | 5.9713 | 5.9713 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027367 | 0.027367 | 0.027367 | 0.0 | 0.45 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.059266 | 0.059266 | 0.059266 | 0.0 | 0.98 Other | | 0.01141 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262 ave 8262 max 8262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528937 ave 528937 max 528937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528937 Ave neighs/atom = 264.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947668642393, Press = 0.105409649823011 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 337.10215 -6681.0944 0 -6593.9902 422.0388 154949.88 40000 322.15744 -6681.6476 0 -6598.405 255.26821 154982.04 Loop time of 6.14638 on 1 procs for 1000 steps with 2000 atoms Performance: 14.057 ns/day, 1.707 hours/ns, 162.698 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0416 | 6.0416 | 6.0416 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028486 | 0.028486 | 0.028486 | 0.0 | 0.46 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064915 | 0.064915 | 0.064915 | 0.0 | 1.06 Other | | 0.01139 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8261 ave 8261 max 8261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528759 ave 528759 max 528759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528759 Ave neighs/atom = 264.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904558496259, Press = 0.0336135628929897 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 322.15744 -6681.6476 0 -6598.405 255.26821 154982.04 41000 323.71659 -6680.2793 0 -6596.6338 577.23018 154913.65 Loop time of 7.27152 on 1 procs for 1000 steps with 2000 atoms Performance: 11.882 ns/day, 2.020 hours/ns, 137.523 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1598 | 7.1598 | 7.1598 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039703 | 0.039703 | 0.039703 | 0.0 | 0.55 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.060516 | 0.060516 | 0.060516 | 0.0 | 0.83 Other | | 0.01145 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269 ave 8269 max 8269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528701 ave 528701 max 528701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528701 Ave neighs/atom = 264.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894525941923, Press = 0.394882795600418 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 323.71659 -6680.2793 0 -6596.6338 577.23018 154913.65 42000 342.35427 -6678.1337 0 -6589.6725 91.172699 155086.5 Loop time of 7.71542 on 1 procs for 1000 steps with 2000 atoms Performance: 11.198 ns/day, 2.143 hours/ns, 129.611 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6005 | 7.6005 | 7.6005 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029167 | 0.029167 | 0.029167 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074113 | 0.074113 | 0.074113 | 0.0 | 0.96 Other | | 0.01159 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262 ave 8262 max 8262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 529080 ave 529080 max 529080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529080 Ave neighs/atom = 264.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877809280213, Press = 0.355874771246435 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 342.35427 -6678.1337 0 -6589.6725 91.172699 155086.5 43000 337.26792 -6683.5325 0 -6596.3855 -55.864721 155038.07 Loop time of 6.9052 on 1 procs for 1000 steps with 2000 atoms Performance: 12.512 ns/day, 1.918 hours/ns, 144.818 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7922 | 6.7922 | 6.7922 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028253 | 0.028253 | 0.028253 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.07314 | 0.07314 | 0.07314 | 0.0 | 1.06 Other | | 0.01158 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249 ave 8249 max 8249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528348 ave 528348 max 528348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528348 Ave neighs/atom = 264.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976323819781, Press = -0.224311185301016 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 337.26792 -6683.5325 0 -6596.3855 -55.864721 155038.07 44000 336.43696 -6680.4277 0 -6593.4954 158.68975 155030.08 Loop time of 6.41244 on 1 procs for 1000 steps with 2000 atoms Performance: 13.474 ns/day, 1.781 hours/ns, 155.947 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3142 | 6.3142 | 6.3142 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027042 | 0.027042 | 0.027042 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059684 | 0.059684 | 0.059684 | 0.0 | 0.93 Other | | 0.01145 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8252 ave 8252 max 8252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 528305 ave 528305 max 528305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528305 Ave neighs/atom = 264.152 Neighbor list builds = 0 Dangerous builds = 0 155058.593274827 ALL DONE Total wall time: 0:06:15