LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385) 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 5 5 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) = 6.705 | 6.705 | 6.705 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -8354.488 0 -8283.9084 3209.5857 23488.221 1000 281.43313 -8285.6105 0 -8212.8907 -1923.4725 23696.346 Loop time of 319.843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.845 hours/ns, 3.127 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.79 | 317.79 | 317.79 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58479 | 0.58479 | 0.58479 | 0.0 | 0.18 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.2655 | 1.2655 | 1.2655 | 0.0 | 0.40 Other | | 0.2055 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854124 ave 854124 max 854124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854124 Ave neighs/atom = 427.062 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) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 281.43313 -8285.6105 0 -8212.8907 -1923.4725 23696.346 2000 278.01029 -8282.6306 0 -8210.7953 -1247.7161 23691.035 Loop time of 317.148 on 1 procs for 1000 steps with 2000 atoms Performance: 0.272 ns/day, 88.097 hours/ns, 3.153 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.1 | 315.1 | 315.1 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76375 | 0.76375 | 0.76375 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.92724 | 0.92724 | 0.92724 | 0.0 | 0.29 Other | | 0.3564 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850794 ave 850794 max 850794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850794 Ave neighs/atom = 425.397 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) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 278.01029 -8282.6306 0 -8210.7953 -1247.7161 23691.035 3000 262.98642 -8282.9487 0 -8214.9954 1907.4028 23644.965 Loop time of 301.471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.742 hours/ns, 3.317 timesteps/s 56.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timi breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.92 | 291.92 | 291.92 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63212 | 0.63212 | 0.63212 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.84684 | 0.84684 | 0.84684 | 0.0 | 0.29 Other | | 0.2109 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850633 ave 850633 max 850633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850633 Ave neighs/atom = 425.317 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) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 280.96188 -8277.3246 0 -8204.7266 -68.389432 23686.787 4000 291.07733 -8275.2922 0 -8200.0804 -1360.5026 23710.559 Loop time of 283.909 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.864 hours/ns, 3.522 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.36 | 282.36 | 282.36 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4645 | 0.4645 | 0.4645 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.75052 | 0.75052 | 0.75052 | 0.0 | 0.26 Other | | 0.3356 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850175 ave 850175 max 850175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850175 Ave neighs/atom = 425.087 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) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 291.07733 -8275.2922 0 -8200.0804 -1360.5026 23710.559 5000 290.24188 -8279.2042 0 -8204.2083 -1972.9435 23710.926 Loop time of 274.888 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.358 hours/ns, 3.638 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.64 | 272.64 | 272.64 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88425 | 0.88425 | 0.88425 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.2008 | 1.2008 | 1.2008 | 0.0 | 0.44 Other | | 0.1659 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 848017 ave 848017 max 848017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 848017 Ave neighs/atom = 424.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 288.843491901749, Press = 276.605568791061 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 290.24188 -8279.2042 0 -8204.2083 -1972.9435 23710.9279 6000 278.04556 -8283.4662 0 -8211.6217 4029.7766 23616.478 Loop time of 281.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.177 hours/ns, 3.553 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.8 | 279.8 | 279.8 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55331 | 0.55331 | 0.55331 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.84787 | 0.84787 | 0.84787 | 0.0 | 0.30 Other | | 0.2346 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850576 ave 850576 max 850576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850576 Ave neighs/atom = 425.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.550488820842, Press = 10.4606306349443 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 278.04556 -8283.4662 0 -8211.6217 4029.7766 23616.478 7000 272.27428 -8282.4625 0 -8212.1092 -2069.0874 23702.627 Loop time of 290.123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.298 ns/day, 80.590 hours/ns, 3.447 timesteps/s 58.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.16 | 288.16 | 288.16 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67682 | 0.67682 | 0.67682 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0269 | 1.0269 | 1.0269 | 0.0 | 0.35 Other | | 0.2629 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852801 ave 852801 max 852801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852801 Ave neighs/atom = 426.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470672759796, Press = 20.7768167327417 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 272.27428 -8282.4625 0 -8212.1092 -2069.0874 23702.627 8000 282.7562 -8284.0333 0 -8210.9716 -1043.9382 23686.528 Loop time of 281.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.240 hours/ns, 3.550 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.74 | 279.74 | 279.74 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53216 | 0.53216 | 0.53216 | 0.0 | 0.19 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.0868 | 1.0868 | 1.0868 | 0.0 | 0.39 Other | | 0.3117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850209 ave 850209 max 850209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850209 Ave neighs/atom = 425.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359748901423, Press = -19.4262628814585 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 282.7562 -8284.0333 0 -8210.9716 -1043.9382 23686.528 9000 275.89741 -8280.8807 0 -8209.5913 1749.8897 23652.483 Loop time of 266.502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.028 hours/ns, 3.752 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.03 | 265.03 | 265.03 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67868 | 0.67868 | 0.67868 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.69592 | 0.69592 | 0.69592 | 0.0 | 0.26 Other | | 0.09997 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851355 ave 851355 max 851355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851355 Ave neighs/atom = 425.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282955512887, Press = -1.34799762812597 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 275.89741 -8280.8807 0 -8209.5913 1749.8897 23652.483 10000 264.39846 -8282.4317 0 -8214.1135 -189.51948 23674.567 Loop time of 283.777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.827 hours/ns, 3.524 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 | 281.99 | 281.99 | 281.99 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55713 | 0.55713 | 0.55713 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.80541 | 0.80541 | 0.80541 | 0.0 | 0.28 Other | | 0.4259 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852152 ave 852152 max 852152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852152 Ave neighs/atom = 426.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.658381761016, Press = 3.76791217280448 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 264.39846 -8282.4317 0 -8214.1135 -189.51948 23674.567 11000 271.71307 -8280.1024 0 -8209.8942 -2024.5832 23706.154 Loop time of 280.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.802 hours/ns, 3.570 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 | 277.47 | 277.47 | 277.47 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64792 | 0.64792 | 0.64792 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6314 | 1.6314 | 1.6314 | 0.0 | 0.58 Other | | 0.3445 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851604 ave 851604 max 851604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851604 Ave neighs/atom = 425.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.66412089066, Press = -8.98171973472101 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 271.71307 -8280.1024 0 -8209.8942 -2024.5832 23706.154 12000 269.15729 -8283.935 0 -8214.3872 3095.7361 23626.22 Loop time of 257.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.541 hours/ns, 3.883 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 | 255.93 | 255.93 | 255.93 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57203 | 0.57203 | 0.57203 | 0.0 | 0.22 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.83215 | 0.83215 | 0.83215 | 0.0 | 0.32 Other | | 0.2178 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850429 ave 850429 max 850429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850429 Ave neighs/atom = 425.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.820677275435, Press = -8.44874555685722 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 269.15729 -8283.935 0 -8214.3872 3095.7361 23626.22 13000 279.89078 -8281.7213 0 -8209.4 188.35833 23673.468 Loop time of 253.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.341 ns/day, 70.342 hours/ns, 3.949 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.29 | 251.29 | 251.29 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51992 | 0.51992 | 0.51992 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.0692 | 1.0692 | 1.0692 | 0.0 | 0.42 Other | | 0.3488 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853352 ave 853352 max 853352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853352 Ave neighs/atom = 426.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.964256091712, Press = 7.45013935824132 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 279.89078 -8281.7213 0 -8209.4 188.35833 23673.468 14000 267.79179 -8283.7586 0 -8214.5636 -2153.374 23700.143 Loop time of 237.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.900 hours/ns, 4.215 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.48 | 235.48 | 235.48 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67062 | 0.67062 | 0.67062 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.92313 | 0.92313 | 0.92313 | 0.0 | 0.39 Other | | 0.1658 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851393 ave 851393 max 851393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851393 Ave neighs/atom = 425.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.022181213944, Press = -6.20931019440175 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 267.79179 -8283.7586 0 -8214.5636 -2153.374 23700.143 15000 280.11644 -8283.2771 0 -8210.8975 1815.0287 23647.495 Loop time of 233.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.810 hours/ns, 4.286 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.02 | 232.02 | 232.02 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63904 | 0.63904 | 0.63904 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.52541 | 0.52541 | 0.52541 | 0.0 | 0.23 Other | | 0.1286 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850738 ave 850738 max 850738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850738 Ave neighs/atom = 425.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.995424764206, Press = -2.7957441813532 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 280.11644 -8283.2771 0 -8210.8975 1815.0287 23647.495 16000 278.56255 -8282.209 0 -8210.2309 -391.05164 23680.377 Loop time of 231.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.187 hours/ns, 4.328 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.77 | 229.77 | 229.77 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28729 | 0.28729 | 0.28729 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.81848 | 0.81848 | 0.81848 | 0.0 | 0.35 Other | | 0.1935 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852054 ave 852054 max 852054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852054 Ave neighs/atom = 426.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.90096305062, Press = 2.9937865253041 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 278.56255 -8282.209 0 -8210.2309 -391.05164 23680.377 17000 280.6947 -8282.3911 0 -8209.8621 -1933.6093 23702.266 Loop time of 252.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.342 ns/day, 70.211 hours/ns, 3.956 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.99 | 250.99 | 250.99 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4795 | 0.4795 | 0.4795 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.85692 | 0.85692 | 0.85692 | 0.0 | 0.34 Other | | 0.4356 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851185 ave 851185 max 851185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851185 Ave neighs/atom = 425.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.879314887175, Press = -4.77371904631763 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 280.6947 -8282.3911 0 -8209.8621 -1933.6093 23702.266 18000 276.00726 -8286.0304 0 -8214.7126 4201.5793 23608.298 Loop time of 321.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.324 hours/ns, 3.110 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.88 | 319.88 | 319.88 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34032 | 0.34032 | 0.34032 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.0444 | 1.0444 | 1.0444 | 0.0 | 0.32 Other | | 0.2991 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849185 ave 849185 max 849185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849185 Ave neighs/atom = 424.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.977434510772, Press = -3.35520131979603 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 276.00726 -8286.0304 0 -8214.7126 4201.5793 23608.298 19000 279.26722 -8282.4293 0 -8210.2692 -237.32954 23677.935 Loop time of 325.585 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.440 hours/ns, 3.071 timesteps/s 51.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.45 | 323.45 | 323.45 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61429 | 0.61429 | 0.61429 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0384 | 1.0384 | 1.0384 | 0.0 | 0.32 Other | | 0.4782 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852812 ave 852812 max 852812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852812 Ave neighs/atom = 426.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.82091709797, Press = 4.71218928705949 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 279.26722 -8282.4293 0 -8210.2692 -237.32954 23677.935 20000 274.08661 -8284.5259 0 -8213.7044 -1305.505 23688.413 Loop time of 391.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 108.877 hours/ns, 2.551 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.77 | 389.77 | 389.77 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96519 | 0.96519 | 0.96519 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.0056 | 1.0056 | 1.0056 | 0.0 | 0.26 Other | | 0.217 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850564 ave 850564 max 850564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850564 Ave neighs/atom = 425.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.779323809346, Press = -1.88028727782387 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 274.08661 -8284.5259 0 -8213.7044 -1305.505 23688.413 21000 280.51905 -8283.6522 0 -8211.1686 1177.5547 23656.388 Loop time of 404.484 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.357 hours/ns, 2.472 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402 | 402 | 402 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58019 | 0.58019 | 0.58019 | 0.0 | 0.14 Output | 0.069324 | 0.069324 | 0.069324 | 0.0 | 0.02 Modify | 1.4803 | 1.4803 | 1.4803 | 0.0 | 0.37 Other | | 0.3516 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850499 ave 850499 max 850499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850499 Ave neighs/atom = 425.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.625713516443, Press = -1.38676057369582 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 280.51905 -8283.6522 0 -8211.1686 1177.5547 23656.388 22000 269.58262 -8284.1903 0 -8214.5326 -619.93995 23677.884 Loop time of 397.518 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.422 hours/ns, 2.516 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.51 | 394.51 | 394.51 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98084 | 0.98084 | 0.98084 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7106 | 1.7106 | 1.7106 | 0.0 | 0.43 Other | | 0.3116 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850951 ave 850951 max 850951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850951 Ave neighs/atom = 425.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.549954352051, Press = 1.47748594170028 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 269.58262 -8284.1903 0 -8214.5326 -619.93995 23677.884 23000 276.02207 -8281.4956 0 -8210.174 -1248.7404 23693.205 Loop time of 398.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.217 ns/day, 110.641 hours/ns, 2.511 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.78 | 395.78 | 395.78 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49336 | 0.49336 | 0.49336 | 0.0 | 0.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.5065 | 1.5065 | 1.5065 | 0.0 | 0.38 Other | | 0.5263 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850898 ave 850898 max 850898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850898 Ave neighs/atom = 425.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.542729845814, Press = -3.55495062356623 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 276.02207 -8281.4956 0 -8210.174 -1248.7404 23693.205 24000 276.78392 -8284.4384 0 -8212.92 3793.8141 23616.839 Loop time of 405.42 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.617 hours/ns, 2.467 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.95 | 402.95 | 402.95 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8666 | 0.8666 | 0.8666 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1894 | 1.1894 | 1.1894 | 0.0 | 0.29 Other | | 0.4167 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850473 ave 850473 max 850473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850473 Ave neighs/atom = 425.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.64787143034, Press = -1.22237817991287 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 276.78392 -8284.4384 0 -8212.92 3793.8141 23616.839 25000 274.06252 -8282.3938 0 -8211.5785 -168.24686 23675.643 Loop time of 461.784 on 1 procs for 1000 steps with 2000 atoms Performance: 0.187 ns/day, 128.273 hours/ns, 2.166 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.59 | 458.59 | 458.59 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.288 | 1.288 | 1.288 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.4605 | 1.4605 | 1.4605 | 0.0 | 0.32 Other | | 0.4462 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851993 ave 851993 max 851993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851993 Ave neighs/atom = 425.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.659863105148, Press = 3.18881814957405 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 274.06252 -8282.3938 0 -8211.5785 -168.24686 23675.643 26000 267.30763 -8285.0027 0 -8215.9328 -1107.3088 23683.129 Loop time of 490.493 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.248 hours/ns, 2.039 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.84 | 487.84 | 487.84 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88245 | 0.88245 | 0.88245 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6292 | 1.6292 | 1.6292 | 0.0 | 0.33 Other | | 0.136 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851033 ave 851033 max 851033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851033 Ave neighs/atom = 425.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.58202131589, Press = -0.94596399357745 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 267.30763 -8285.0027 0 -8215.9328 -1107.3088 23683.129 27000 277.62777 -8281.9464 0 -8210.2099 596.94642 23666.791 Loop time of 490.109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.141 hours/ns, 2.040 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 487.54 | 487.54 | 487.54 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70827 | 0.70827 | 0.70827 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3428 | 1.3428 | 1.3428 | 0.0 | 0.27 Other | | 0.5188 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851324 ave 851324 max 851324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851324 Ave neighs/atom = 425.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.556340640811, Press = -1.23367334909719 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 277.62777 -8281.9464 0 -8210.2099 596.94642 23666.791 28000 272.44215 -8283.5328 0 -8213.1362 494.28266 23663.977 Loop time of 483.047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.180 hours/ns, 2.070 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.22 | 479.22 | 479.22 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4085 | 1.4085 | 1.4085 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9439 | 1.9439 | 1.9439 | 0.0 | 0.40 Other | | 0.4727 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851434 ave 851434 max 851434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851434 Ave neighs/atom = 425.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.620652331296, Press = 0.411546353770393 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 272.44215 -8283.5328 0 -8213.1362 494.28266 23663.977 29000 279.86526 -8282.2826 0 -8209.9679 -2268.0624 23706.603 Loop time of 547.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.948 hours/ns, 1.828 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.66 | 543.66 | 543.66 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6766 | 1.6766 | 1.6766 | 0.0 | 0.31 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.9172 | 0.9172 | 0.9172 | 0.0 | 0.17 Other | | 0.7554 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851892 ave 851892 max 851892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851892 Ave neighs/atom = 425.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.661774611036, Press = -0.103825529397227 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 279.86526 -8282.2826 0 -8209.9679 -2268.0624 23706.603 30000 270.03884 -8283.562 0 -8213.7864 323.51331 23666.861 Loop time of 510.76 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.878 hours/ns, 1.958 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.35 | 507.35 | 507.35 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1836 | 1.1836 | 1.1836 | 0.0 | 0.23 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.779 | 1.779 | 1.779 | 0.0 | 0.35 Other | | 0.4456 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850371 ave 850371 max 850371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850371 Ave neighs/atom = 425.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.652236752873, Press = -2.73772072968938 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 270.03884 -8283.562 0 -8213.7864 323.51331 23666.861 31000 277.60149 -8283.0011 0 -8211.2713 2408.0855 23638.993 Loop time of 513.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.543 hours/ns, 1.949 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.66 | 510.66 | 510.66 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61724 | 0.61724 | 0.61724 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5468 | 1.5468 | 1.5468 | 0.0 | 0.30 Other | | 0.3354 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851507 ave 851507 max 851507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851507 Ave neighs/atom = 425.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.561121308707, Press = 0.589665159992669 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 277.60149 -8283.0011 0 -8211.2713 2408.0855 23638.993 32000 261.7282 -8284.6974 0 -8217.0692 -1907.4746 23693.368 Loop time of 513.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.522 hours/ns, 1.949 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.5 | 510.5 | 510.5 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0498 | 1.0498 | 1.0498 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.1838 | 1.1838 | 1.1838 | 0.0 | 0.23 Other | | 0.3402 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852700 ave 852700 max 852700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852700 Ave neighs/atom = 426.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473230108523, Press = 0.80577211238508 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 261.7282 -8284.6974 0 -8217.0692 -1907.4746 23693.368 33000 269.6246 -8281.9577 0 -8212.2891 276.77467 23669.647 Loop time of 512.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.447 hours/ns, 1.950 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.66 | 508.66 | 508.66 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3264 | 1.3264 | 1.3264 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1985 | 2.1985 | 2.1985 | 0.0 | 0.43 Other | | 0.6286 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851594 ave 851594 max 851594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851594 Ave neighs/atom = 425.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43900797123, Press = -1.81524244874974 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 269.6246 -8281.9577 0 -8212.2891 276.77467 23669.647 34000 280.86796 -8280.8399 0 -8208.2661 109.97258 23676.118 Loop time of 485.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.950 hours/ns, 2.058 timesteps/s 35.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.65 | 482.65 | 482.65 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84203 | 0.84203 | 0.84203 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.6785 | 1.6785 | 1.6785 | 0.0 | 0.35 Other | | 0.6487 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852229 ave 852229 max 852229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852229 Ave neighs/atom = 426.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457560902972, Press = 0.1131583706399 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 280.86796 -8280.8399 0 -8208.2661 109.97258 23676.118 35000 273.40733 -8284.9926 0 -8214.3466 -1092.6033 23683.725 Loop time of 464.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.186 ns/day, 128.899 hours/ns, 2.155 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.52 | 461.52 | 461.52 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3626 | 1.3626 | 1.3626 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.97327 | 0.97327 | 0.97327 | 0.0 | 0.21 Other | | 0.18 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850721 ave 850721 max 850721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850721 Ave neighs/atom = 425.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496304893525, Press = -0.59019878086147 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 273.40733 -8284.9926 0 -8214.3466 -1092.6033 23683.725 36000 274.99763 -8282.9386 0 -8211.8817 506.65883 23666.191 Loop time of 458.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.189 ns/day, 127.272 hours/ns, 2.183 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.33 | 455.33 | 455.33 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1304 | 1.1304 | 1.1304 | 0.0 | 0.25 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.2741 | 1.2741 | 1.2741 | 0.0 | 0.28 Other | | 0.4413 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850600 ave 850600 max 850600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850600 Ave neighs/atom = 425.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.500255105141, Press = -1.59867516056591 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 274.99763 -8282.9386 0 -8211.8817 506.65883 23666.191 37000 272.41704 -8287.4205 0 -8217.0303 2975.0582 23621.746 Loop time of 444.833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.194 ns/day, 123.565 hours/ns, 2.248 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 441.82 | 441.82 | 441.82 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1301 | 1.1301 | 1.1301 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.3956 | 1.3956 | 1.3956 | 0.0 | 0.31 Other | | 0.4826 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851557 ave 851557 max 851557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851557 Ave neighs/atom = 425.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432428993013, Press = 1.5232967600227 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 272.41704 -8287.4205 0 -8217.0303 2975.0582 23621.746 38000 276.26924 -8283.38 0 -8211.9945 -3055.8223 23714.932 Loop time of 420.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.205 ns/day, 116.910 hours/ns, 2.376 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.15 | 418.15 | 418.15 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90755 | 0.90755 | 0.90755 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6177 | 1.6177 | 1.6177 | 0.0 | 0.38 Other | | 0.2036 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852397 ave 852397 max 852397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852397 Ave neighs/atom = 426.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.354972657482, Press = 0.871868092169578 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 276.26924 -8283.38 0 -8211.9945 -3055.8223 23714.932 39000 270.28709 -8286.0051 0 -8216.1654 -770.56935 23677.227 Loop time of 427.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.202 ns/day, 118.732 hours/ns, 2.340 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMx no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.05 | 430.05 | 430.05 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.168 | 1.168 | 1.168 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.5633 | 1.5633 | 1.5633 | 0.0 | 0.36 Other | | 0.3802 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849569 ave 849569 max 849569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849569 Ave neighs/atom = 424.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94662468513, Press = 2.61978410639735 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 314.27659 -8272.0411 0 -8190.8349 1754.0901 23677.19 40000 304.92931 -8274.0679 0 -8195.2769 3758.2344 23642.388 Loop time of 428.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.202 ns/day, 118.999 hours/ns, 2.334 timesteps/s 39.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.47 | 425.47 | 425.47 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97514 | 0.97514 | 0.97514 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.7435 | 1.7435 | 1.7435 | 0.0 | 0.41 Other | | 0.2051 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850009 ave 850009 max 850009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850009 Ave neighs/atom = 425.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892413218665, Press = 1.86325982063922 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 304.92931 -8274.0679 0 -8195.2769 3758.2344 23642.388 41000 312.50491 -8271.1531 0 -8190.4047 3036.08 23659.535 Loop time of 401.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.391 hours/ns, 2.494 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 397.66 | 397.66 | 397.66 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85449 | 0.85449 | 0.85449 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0919 | 2.0919 | 2.0919 | 0.0 | 0.52 Other | | 0.4015 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851608 ave 851608 max 851608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851608 Ave neighs/atom = 425.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852510584097, Press = 0.176916201061388 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 312.50491 -8271.1531 0 -8190.4047 3036.08 23659.535 42000 319.53272 -8272.0471 0 -8189.4827 871.50913 23689.637 Loop time of 400.158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.155 hours/ns, 2.499 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 397.52 | 397.52 | 397.52 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93473 | 0.93473 | 0.93473 | 0.0 | 0.23 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.3443 | 1.3443 | 1.3443 | 0.0 | 0.34 Other | | 0.3598 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850859 ave 850859 max 850859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850859 Ave neighs/atom = 425.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825451980046, Press = -0.323583961485268 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 319.53272 -8272.0471 0 -8189.4827 871.50913 23689.637 43000 308.2165 -8273.7945 0 -8194.1541 -206.64125 23698.707 Loop time of 367.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 101.980 hours/ns, 2.724 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 364.65 | 364.65 | 364.65 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77707 | 0.77707 | 0.77707 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.436 | 1.436 | 1.436 | 0.0 | 0.39 Other | | 0.2601 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849846 ave 849846 max 849846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849846 Ave neighs/atom = 424.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855615630099, Press = -0.464993786744233 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 308.2165 -8273.7945 0 -8194.1541 -206.64125 23698.707 44000 316.22726 -8271.8592 0 -8190.1489 -1362.1231 23721.177 Loop time of 343.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.391 hours/ns, 2.912 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 341.65 | 341.65 | 341.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57489 | 0.57489 | 0.57489 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.92907 | 0.92907 | 0.92907 | 0.0 | 0.27 Other | | 0.2576 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850196 ave 850196 max 850196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850196 Ave neighs/atom = 425.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87720606078, Press = -0.649239528543005 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 316.22726 -8271.8592 0 -8190.1489 -1362.1231 23721.177 45000 312.05774 -8272.3218 0 -8191.6889 -2623.2728 23736.623 Loop time of 310.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.278 ns/day, 86.208 hours/ns, 3.222 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.88 | 307.88 | 307.88 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85096 | 0.85096 | 0.85096 | 0.0 | 0.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.5085 | 1.5085 | 1.5085 | 0.0 | 0.49 Other | | 0.1148 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849279 ave 849279 max 849279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849279 Ave neighs/atom = 424.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94197765942, Press = -0.154924934946853 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 312.05774 -8272.3218 0 -8191.6889 -2623.2728 23736.623 46000 308.62224 -8272.3987 0 -8192.6534 -5936.6376 23783.09 Loop time of 322.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.714 hours/ns, 3.096 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.79 | 320.79 | 320.79 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96464 | 0.96464 | 0.96464 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.0137 | 1.0137 | 1.0137 | 0.0 | 0.31 Other | | 0.203 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 848617 ave 848617 max 848617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 848617 Ave neighs/atom = 424.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933487019074, Press = 1.9457816755504 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 308.62224 -8272.3987 0 -8192.6534 -5936.6376 23783.09 47000 316.31637 -8271.8558 0 -8190.1225 -1528.0949 23722.94 Loop time of 280.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.852 hours/ns, 3.568 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.31 | 278.31 | 278.31 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65859 | 0.65859 | 0.65859 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1296 | 1.1296 | 1.1296 | 0.0 | 0.40 Other | | 0.1683 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 847106 ave 847106 max 847106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 847106 Ave neighs/atom = 423.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885434090709, Press = 2.25603340015084 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 316.31637 -8271.8558 0 -8190.1225 -1528.0949 23722.94 48000 306.51905 -8272.6294 0 -8193.4277 83.686674 23697.041 Loop time of 271.499 on 1 procs for 1000 steps with 2000 atoms Performance: 0.318 ns/day, 75.416 hours/ns, 3.683 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.03 | 270.03 | 270.03 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20072 | 0.20072 | 0.20072 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0139 | 1.0139 | 1.0139 | 0.0 | 0.37 Other | | 0.2565 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849415 ave 849415 max 849415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849415 Ave neighs/atom = 424.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873497141115, Press = 1.71087573714273 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 306.51905 -8272.6294 0 -8193.4277 83.686674 23697.041 49000 314.13252 -8272.2356 0 -8191.0666 809.49434 23689.584 Loop time of 272.218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.317 ns/day, 75.616 hours/ns, 3.674 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.82 | 270.82 | 270.82 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57658 | 0.57658 | 0.57658 | 0.0 | 0.21 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.60186 | 0.60186 | 0.60186 | 0.0 | 0.22 Other | | 0.221 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849700 ave 849700 max 849700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849700 Ave neighs/atom = 424.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830258958933, Press = 1.76819079760711 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 314.13252 -8272.2356 0 -8191.0666 809.49434 23689.584 50000 315.91641 -8274.9007 0 -8193.2707 1819.5906 23669.317 Loop time of 274.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.366 hours/ns, 3.637 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.27 | 273.27 | 273.27 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52383 | 0.52383 | 0.52383 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.0189 | 1.0189 | 1.0189 | 0.0 | 0.37 Other | | 0.1108 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850188 ave 850188 max 850188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850188 Ave neighs/atom = 425.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840023374897, Press = 1.24326709048841 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 315.91641 -8274.9007 0 -8193.2707 1819.5906 23669.317 51000 317.87109 -8268.5633 0 -8186.4282 3048.65 23665.273 Loop time of 273.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 76.035 hours/ns, 3.653 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.02 | 272.02 | 272.02 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49115 | 0.49115 | 0.49115 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.0453 | 1.0453 | 1.0453 | 0.0 | 0.38 Other | | 0.1682 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851387 ave 851387 max 851387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851387 Ave neighs/atom = 425.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.882353979574, Press = 0.286966321452626 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 317.87109 -8268.5633 0 -8186.4282 3048.65 23665.273 52000 315.8204 -8272.5088 0 -8190.9036 2745.6279 23661.833 Loop time of 279.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.609 hours/ns, 3.579 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 | 277.52 | 277.52 | 277.52 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46229 | 0.46229 | 0.46229 | 0.0 | 0.17 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.216 | 1.216 | 1.216 | 0.0 | 0.44 Other | | 0.1926 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850454 ave 850454 max 850454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850454 Ave neighs/atom = 425.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91488873876, Press = -1.09226190230058 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 315.8204 -8272.5088 0 -8190.9036 2745.6279 23661.833 53000 311.45389 -8272.3858 0 -8191.9089 123.55712 23698.418 Loop time of 279.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.712 hours/ns, 3.574 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.07 | 278.07 | 278.07 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46593 | 0.46593 | 0.46593 | 0.0 | 0.17 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.0585 | 1.0585 | 1.0585 | 0.0 | 0.38 Other | | 0.1695 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850918 ave 850918 max 850918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850918 Ave neighs/atom = 425.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916343035759, Press = -0.603930107086506 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 311.45389 -8272.3858 0 -8191.9089 123.55712 23698.418 54000 321.31932 -8271.6054 0 -8188.5793 -1095.8041 23718.581 Loop time of 274.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.143 hours/ns, 3.648 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.88 | 271.88 | 271.88 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70469 | 0.70469 | 0.70469 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1823 | 1.1823 | 1.1823 | 0.0 | 0.43 Other | | 0.3479 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849730 ave 849730 max 849730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849730 Ave neighs/atom = 424.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936149942239, Press = 0.231098475104776 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 321.31932 -8271.6054 0 -8188.5793 -1095.8041 23718.581 55000 319.83848 -8274.4227 0 -8191.7793 -1325.4379 23715.366 Loop time of 273.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.070 hours/ns, 3.652 timesteps/s 61.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.19 | 272.19 | 272.19 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67434 | 0.67434 | 0.67434 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.76868 | 0.76868 | 0.76868 | 0.0 | 0.28 Other | | 0.2217 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 848824 ave 848824 max 848824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 848824 Ave neighs/atom = 424.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009720775612, Press = 0.725687994725481 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 319.83848 -8274.4227 0 -8191.7793 -1325.4379 23715.366 56000 312.96529 -8270.3138 0 -8189.4464 -475.61608 23710.593 Loop time of 277.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.140 hours/ns, 3.601 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276 | 276 | 276 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81185 | 0.81185 | 0.81185 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.7455 | 0.7455 | 0.7455 | 0.0 | 0.27 Other | | 0.1508 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849676 ave 849676 max 849676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849676 Ave neighs/atom = 424.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.042080636852, Press = 1.50818084831089 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 312.96529 -8270.3138 0 -8189.4464 -475.61608 23710.593 57000 313.43656 -8273.3536 0 -8192.3645 437.30374 23691.431 Loop time of 258.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.704 hours/ns, 3.874 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.44 | 256.44 | 256.44 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74014 | 0.74014 | 0.74014 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.72509 | 0.72509 | 0.72509 | 0.0 | 0.28 Other | | 0.2258 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849083 ave 849083 max 849083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849083 Ave neighs/atom = 424.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.045890735117, Press = 2.06387157945295 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 313.43656 -8273.3536 0 -8192.3645 437.30374 23691.431 58000 300.54869 -8272.8329 0 -8195.1739 2404.9175 23662.996 Loop time of 253.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.340 ns/day, 70.542 hours/ns, 3.938 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 | 252.28 | 252.28 | 252.28 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56418 | 0.56418 | 0.56418 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.93825 | 0.93825 | 0.93825 | 0.0 | 0.37 Other | | 0.1701 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849795 ave 849795 max 849795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849795 Ave neighs/atom = 424.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.034969372557, Press = 1.84962858001407 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 300.54869 -8272.8329 0 -8195.1739 2404.9175 23662.996 59000 307.67696 -8270.0336 0 -8190.5327 2854.6132 23663.904 Loop time of 253.254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.341 ns/day, 70.348 hours/ns, 3.949 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 | 252.03 | 252.03 | 252.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4253 | 0.4253 | 0.4253 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.54614 | 0.54614 | 0.54614 | 0.0 | 0.22 Other | | 0.2542 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850253 ave 850253 max 850253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850253 Ave neighs/atom = 425.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993518783848, Press = 1.19326684254158 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 307.67696 -8270.0336 0 -8190.5327 2854.6132 23663.904 60000 315.57821 -8274.1371 0 -8192.5945 2384.6981 23663.187 Loop time of 257.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.634 hours/ns, 3.878 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.08 | 256.08 | 256.08 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76691 | 0.76691 | 0.76691 | 0.0 | 0.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.79351 | 0.79351 | 0.79351 | 0.0 | 0.31 Other | | 0.2466 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850030 ave 850030 max 850030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850030 Ave neighs/atom = 425.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.971589610956, Press = 0.47496747862853 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.708 | 6.708 | 6.708 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 315.57821 -8274.1371 0 -8192.5945 2384.6981 23663.187 61000 321.36399 -8273.8398 0 -8190.8022 1549.2361 23676.87 Loop time of 237.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 66.023 hours/ns, 4.207 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.33 | 236.33 | 236.33 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45488 | 0.45488 | 0.45488 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.8065 | 0.8065 | 0.8065 | 0.0 | 0.34 Other | | 0.09224 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850220 ave 850220 max 850220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850220 Ave neighs/atom = 425.11 Neighbor list builds = 0 Dangerous builds = 0 23699.4401139695 ALL DONE Total wall time: 5:52:08