LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.49213 3.49213 3.49213 Created orthogonal box = (0 0 0) to (34.9213 34.9213 34.9213) 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 9 9 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -13282.666 0 -13151.81 3282.0163 42586.34 1000 268.91534 -13147.17 0 -13008.164 768.43496 43327.958 Loop time of 22.1345 on 1 procs for 1000 steps with 4000 atoms Performance: 3.903 ns/day, 6.148 hours/ns, 45.178 timesteps/s 54.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.814 | 21.814 | 21.814 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079405 | 0.079405 | 0.079405 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17929 | 0.17929 | 0.17929 | 0.0 | 0.81 Other | | 0.06156 | | | 0.28 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: 492764 ave 492764 max 492764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492764 Ave neighs/atom = 123.191 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 268.91534 -13147.17 0 -13008.164 768.43496 43327.958 2000 246.48956 -13149.504 0 -13022.09 527.47748 43311.349 Loop time of 19.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.377 hours/ns, 51.663 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.153 | 19.153 | 19.153 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032532 | 0.032532 | 0.032532 | 0.0 | 0.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.80 Other | | 0.01658 | | | 0.09 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: 489947 ave 489947 max 489947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489947 Ave neighs/atom = 122.487 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 246.48956 -13149.504 0 -13022.09 527.47748 43311.349 3000 256.00468 -13146.441 0 -13014.109 -287.68508 43366.282 Loop time of 19.21 on 1 procs for 1000 steps with 4000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.056 timesteps/s 59.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.92 | 18.92 | 18.92 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031891 | 0.031891 | 0.031891 | 0.0 | 0.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22929 | 0.22929 | 0.22929 | 0.0 | 1.19 Other | | 0.02875 | | | 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: 490148 ave 490148 max 490148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490148 Ave neighs/atom = 122.537 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 256.00468 -13146.441 0 -13014.109 -287.68508 43366.282 4000 251.34384 -13151.18 0 -13021.257 -139.48964 43333.617 Loop time of 17.6318 on 1 procs for 1000 steps with 4000 atoms Performance: 4.900 ns/day, 4.898 hours/ns, 56.716 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.397 | 17.397 | 17.397 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034848 | 0.034848 | 0.034848 | 0.0 | 0.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17033 | 0.17033 | 0.17033 | 0.0 | 0.97 Other | | 0.02947 | | | 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: 489535 ave 489535 max 489535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489535 Ave neighs/atom = 122.384 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 251.34384 -13151.18 0 -13021.257 -139.48964 43333.617 5000 260.58502 -13148.233 0 -13013.534 251.05059 43338.956 Loop time of 17.3167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.989 ns/day, 4.810 hours/ns, 57.748 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.036 | 17.036 | 17.036 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056828 | 0.056828 | 0.056828 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16629 | 0.16629 | 0.16629 | 0.0 | 0.96 Other | | 0.05757 | | | 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: 490032 ave 490032 max 490032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490032 Ave neighs/atom = 122.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 256.361688824473, Press = 392.737634075082 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 260.58502 -13148.233 0 -13013.534 251.05059 43338.956 6000 255.8366916 -13108.356 0 -12932.26 -661.17744 43610.016 Loop time of 18.0824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.778 ns/day, 5.023 hours/ns, 55.302 timesteps/s 73.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.834 | 17.834 | 17.834 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049362 | 0.049362 | 0.049362 | 0.0 | 0.27 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15534 | 0.15534 | 0.15534 | 0.0 | 0.86 Other | | 0.04374 | | | 0.24 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: 486242 ave 486242 max 486242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486242 Ave neighs/atom = 121.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344175697624, Press = -8.60249030825912 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 340.66916 -13108.356 0 -12932.26 -661.17744 43610.016 7000 335.17425 -13103.259 0 -12930.004 89.01153 43596.642 Loop time of 19.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.504 hours/ns, 50.465 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.61 | 19.61 | 19.61 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034801 | 0.034801 | 0.034801 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14024 | 0.14024 | 0.14024 | 0.0 | 0.71 Other | | 0.03028 | | | 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: 486497 ave 486497 max 486497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486497 Ave neighs/atom = 121.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410452442315, Press = -22.1839233348737 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 335.17425 -13103.259 0 -12930.004 89.01153 43596.642 8000 334.821 -13107.495 0 -12934.422 2030.1843 43496.777 Loop time of 16.6475 on 1 procs for 1000 steps with 4000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.069 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.416 | 16.416 | 16.416 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033606 | 0.033606 | 0.033606 | 0.0 | 0.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 0.99 Other | | 0.03363 | | | 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: 486269 ave 486269 max 486269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486269 Ave neighs/atom = 121.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965050478709, Press = 1137212205341 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 282.53399 -13128.477 0 -12982.432 -2657.5259 43562.263 9000 298.7496 -13126.293 0 -12971.866 1513.3373 43411.342 Loop time of 18.8077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.170 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 | 18.511 | 18.511 | 18.511 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077122 | 0.077122 | 0.077122 | 0.0 | 0.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20247 | 0.20247 | 0.20247 | 0.0 | 1.08 Other | | 0.01746 | | | 0.09 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: 487042 ave 487042 max 487042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487042 Ave neighs/atom = 121.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.676025641279, Press = -3.75059573990114 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 298.7496 -13126.293 0 -12971.866 1513.3373 43411.342 10000 289.93255 -13123.124 0 -12973.255 247.24725 43473.687 Loop time of 20.5949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.721 hours/ns, 48.556 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.319 | 20.319 | 20.319 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079235 | 0.079235 | 0.079235 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14625 | 0.14625 | 0.14625 | 0.0 | 0.71 Other | | 0.05071 | | | 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: 488631 ave 488631 max 488631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488631 Ave neighs/atom = 122.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973201960293, Press = -7.4742296106344 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 289.93255 -13123.124 0 -12973.255 247.24725 43473.687 11000 287.89247 -13124.271 0 -12975.456 391.9405 43458.067 Loop time of 16.3933 on 1 procs for 1000 steps with 4000 atoms Performance: 5.270 ns/day, 4.554 hours/ns, 61.000 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.174 | 16.174 | 16.174 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048459 | 0.048459 | 0.048459 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15307 | 0.15307 | 0.15307 | 0.0 | 0.93 Other | | 0.01754 | | | 0.11 Nlocal: 4000 ave 400000 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: 489922 ave 489922 max 489922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489922 Ave neighs/atom = 122.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.224304149985, Press = 4.10172688006422 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 260.17817 -13145.618 0 -13011.129 -516.76735 43379.299 12000 252.76293 -13149.4 0 -13018.744 -535.96929 43356.772 Loop time of 17.3492 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.819 hours/ns, 57.639 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.161 | 17.161 | 17.161 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034111 | 0.034111 | 0.034111 | 0.0 | 0.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13652 | 0.13652 | 0.13652 | 0.0 | 0.79 Other | | 0.01749 | | | 0.10 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: 489331 ave 489331 max 489331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489331 Ave neighs/atom = 122.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391475494171, Press = -0.131484807038477 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 252.76293 -13149.4 0 -13018.744 -535.96929 43356.772 13000 243.73185 -13148.759 0 -13022.771 -1303.7308 43389.39 Loop time of 14.3135 on 1 procs for 1000 steps with 4000 atoms Performance: 6.036 ns/day, 3.976 hours/ns, 69.864 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036131 | 0.036131 | 0.036131 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14406 | 0.14406 | 0.14406 | 0.0 | 1.01 Other | | 0.01725 | | | 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: 489641 ave 489641 max 489641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489641 Ave neighs/atom = 122.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106616420264, Press = 2.55958152531761 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 243.73185 -13148.759 0 -13022.771 -1303.7308 43389.39 14000 251.36342 -13148.661 0 -13018.728 -1911.5913 43419.193 Loop time of 15.1046 on 1 procs for 1000 steps with 4000 atoms Performance: 5.720 ns/day, 4.196 hours/ns, 66.205 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.86 | 14.86 | 14.86 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033319 | 0.033319 | 0.033319 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.194 | 0.194 | 0.194 | 0.0 | 1.28 Other | | 0.01757 | | | 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: 489507 ave 489507 max 489507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489507 Ave neighs/atom = 122.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14255093071, Press = 3.4982403649026 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.36342 -13148.661 0 -13018.728 -1911.5913 43419.193 15000 255.17326 -13149.505 0 -13017.603 -660.23544 43366.65 Loop time of 15.111 on 1 procs for 1000 steps with 4000 atoms Performance: 5.718 ns/day, 4.197 hours/ns, 66.177 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.893 | 14.893 | 14.893 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034362 | 0.034362 | 0.034362 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16548 | 0.16548 | 0.16548 | 0.0 | 1.10 Other | | 0.01788 | | | 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: 489115 ave 489115 max 489115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489115 Ave neighs/atom = 122.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106942450414, Press = 5.96784870488331 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 255.17326 -13149.505 0 -13017.603 -660.23544 43366.65 16000 252.41918 -13149.368 0 -13018.89 -436.53747 43356.933 Loop time of 11.9241 on 1 procs for 1000 steps with 4000 atoms Performance: 7.246 ns/day, 3.312 hours/ns, 83.863 timesteps/s 92.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.76 | 11.76 | 11.76 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031469 | 0.031469 | 0.031469 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11586 | 0.11586 | 0.11586 | 0.0 | 0.97 Other | | 0.01697 | | | 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: 489832 ave 489832 max 489832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489832 Ave neighs/atom = 122.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.23397875442, Press = 2.66301766344774 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 252.41918 -13149.368 0 -13018.89 -436.53747 43356.933 17000 251.55426 -13145.014 0 -13014.983 -208.46739 43367.169 Loop time of 11.833 on 1 procs for 1000 steps with 4000 atom atoms Performance: 6.869 ns/day, 3.494 hours/ns, 79.503 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 | 12.402 | 12.402 | 12.402 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040725 | 0.040725 | 0.040725 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11841 | 0.11841 | 0.11841 | 0.0 | 0.94 Other | | 0.01697 | | | 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: 485336 ave 485336 max 485336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485336 Ave neighs/atom = 121.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.307089366013, Press = -5.9458973358648 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 344.79716 -13104.106 0 -12925.877 -1003.0899 43644.895 18000 329.92181 -13105.847 0 -12935.307 1136.0434 43541.195 Loop time of 15.4307 on 1 procs for 1000 steps with 4000 atoms Performance: 5.599 ns/day, 4.286 hours/ns, 64.806 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.208 | 15.208 | 15.208 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049602 | 0.049602 | 0.049602 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15603 | 0.15603 | 0.15603 | 0.0 | 1.01 Other | | 0.01747 | | | 0.11 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: 485612 ave 485612 max 485612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485612 Ave neighs/atom = 121.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398243043977, Press = -0.789228385399361 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 329.92181 -13105.847 0 -12935.307 1136.0434 43541.195 19000 340.37076 -13100.89 0 -12924.949 -647.23666 43642.837 Loop time of 14.1297 on 1 procs for 1000 steps with 4000 atoms Performance: 6.115 ns/day, 3.925 hours/ns, 70.773 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.912 | 13.912 | 13.912 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03448 | 0.03448 | 0.03448 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 1.05 Other | | 0.03431 | | | 0.24 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: 486432 ave 486432 max 486432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486432 Ave neighs/atom = 121.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442021954912, Press = 3.13171357917368 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 340.37076 -13100.89 0 -12924.949 -647.23666 43642.837 20000 332.33754 -13106.082 0 -12934.293 -1157.0935 43636.667 Loop time of 15.3986 on 1 procs for 1000 steps with 4000 atoms Performance: 5.611 ns/day, 4.277 hours/ns, 64.941 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 | 15.198 | 15.198 | 15.198 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031411 | 0.031411 | 0.031411 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.99 Other | | 0.01711 | | | 0.11 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: 485520 ave 485520 max 485520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485520 Ave neighs/atom = 121.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.500404101258, Press = -0.853872585718238 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 332.33754 -13106.082 0 -12934.293 -1157.0935 43636.667 21000 333.36319 -13102.451 0 -12930.132 1053.3738 43563.309 Loop time of 15.4141 on 1 procs for 1000 steps with 4000 atoms Performance: 5.605 ns/day, 4.282 hours/ns, 64.875 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 | 15.193 | 15.193 | 15.193 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.99 Other | | 0.02562 | | | 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: 485743 ave 485743 max 485743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485743 Ave neighs/atom = 121.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531158102744, Press = -4.20033352695307 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 333.36319 -13102.451 0 -12930.132 1053.3738 43563.309 22000 327.71776 -13103.846 0 -12934.445 1659.0327 43527.463 Loop time of 18.0011 on 1 procs for 1000 steps with 4000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.552 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.74 | 17.74 | 17.74 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049545 | 0.049545 | 0.049545 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17701 | 0.17701 | 0.17701 | 0.0 | 0.98 Other | | 0.0347 | | | 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: 485828 ave 485828 max 485828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485828 Ave neighs/atom = 121.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480546069485, Press = 4.42586425878379 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 327.71776 -13103.846 0 -12934.445 1659.0327 43527.463 23000 327.83822 -13102.465 0 -12933.002 -1360.9055 43659.411 Loop time of 18.1238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.767 ns/day, 5.034 hours/ns, 55.176 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03643 | 0.03643 | 0.03643 | 0.0 | 0.20 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19175 | 0.19175 | 0.19175 | 0.0 | 1.06 Other | | 0.03126 | | | 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: 486610 ave 486610 max 486610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486610 Ave neighs/atom = 121.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365003876585, Press = 1.01914874853504 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 327.83822 -13102.465 0 -12933.002 -1360.9055 43659.411 24000 328.60406 -13108.113 0 -12938.254 -167.61185 43582.516 Loop time of 15.7771 on 1 procs for 1000 steps with 4000 atoms Performance: 5.476 ns/day, 4.383 hours/ns, 63.383 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 | 15.522 | 15.522 | 15.522 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056626 | 0.056626 | 0.056626 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1587 | 0.1587 | 0.1587 | 0.0 | 1.01 Other | | 0.03953 | | | 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: 485526 ave 485526 max 485526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485526 Ave neighs/atom = 121.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30076790689, Press = -2.47440392849239 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 328.60406 -13108.113 0 -12938.254 -167.61185 43582.516 25000 337.82309 -13109.603 0 -12934.979 583.89307 43547.832 Loop time of 15.8168 on 1 procs for 1000 steps with 4000 atoms Performance: 5.463 ns/day, 4.394 hours/ns, 63.224 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 | 15.509 | 15.509 | 15.509 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05115 | 0.05115 | 0.05115 | 0.0 | | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14014 | 0.14014 | 0.14014 | 0.0 | 0.89 Other | | 0.01806 | | | 0.11 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: 489448 ave 489448 max 489448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489448 Ave neighs/atom = 122.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.299292302699, Press = 0.402585825098079 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 255.3948 -13149.628 0 -13017.611 -520.15259 43359.031 26000 250.45533 -13151.156 0 -13021.693 -600.93265 43352.907 Loop time of 14.9268 on 1 procs for 1000 steps with 4000 atoms Performance: 5.788 ns/day, 4.146 hours/ns, 66.994 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.687 | 14.687 | 14.687 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031942 | 0.031942 | 0.031942 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1746 | 0.1746 | 0.1746 | 0.0 | 1.17 Other | | 0.0335 | | | 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: 489718 ave 489718 max 489718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489718 Ave neighs/atom = 122.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.299771805894, Press = -0.368035574287469 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 250.45533 -13151.156 0 -13021.693 -600.93265 43352.907 27000 256.79677 -13149.063 0 -13016.322 -1018.0892 43384.703 Loop time of 13.8073 on 1 procs for 1000 steps with 4000 atoms Performance: 6.258 ns/day, 3.835 hours/ns, 72.426 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.583 | 13.583 | 13.583 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032363 | 0.032363 | 0.032363 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17475 | 0.17475 | 0.17475 | 0.0 | 1.27 Other | | 0.01725 | | | 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: 489500 ave 489500 max 489500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489500 Ave neighs/atom = 122.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.293488342688, Press = -0.882545450240973 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 256.79677 -13149.063 0 -13016.322 -1018.0892 43384.703 28000 252.03463 -13149.176 0 -13018.896 -963.5531 43378.095 Loop time of 13.6291 on 1 procs for 1000 steps with 4000 atoms Performance: 6.339 ns/day, 3.786 hours/ns, 73.372 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.458 | 13.458 | 13.458 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.89 Other | | 0.0172 | | | 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: 489249 ave 489249 max 489249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489249 Ave neighs/atom = 122.312 Neighbor list builds = 0 Dangerous builds = 0 43341.5174331646 ALL DONE Total wall time: 0:07:27