LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.57215 5.57215 5.57215 Created orthogonal box = (0 0 0) to (55.7215 55.7215 55.7215) 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 = 16.0067 ghost atom cutoff = 16.0067 binsize = 8.00335, bins = 7 7 7 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) = 7.081 | 7.081 | 7.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -7328.815 0 -7177.2824 935.52355 173009.01 1000 297.41183 -7164.7128 0 -7010.9773 -295.66807 176902.37 Loop time of 1513.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.057 ns/day, 420.526 hours/ns, 0.661 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1497.9 | 1497.9 | 1497.9 | 0.0 | 98.95 Neigh | 6.6228 | 6.6228 | 6.6228 | 0.0 | 0.44 Comm | 2.5503 | 2.5503 | 2.5503 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.7337 | 5.7337 | 5.7337 | 0.0 | 0.38 Other | | 1.063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 978349 ave 978349 max 978349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978349 Ave neighs/atom = 244.587 Neighbor list builds = 6 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 297.41183 -7164.7128 0 -7010.9773 -295.66807 176902.37 2000 280.8912 -7175.8214 0 -7030.6256 66.453181 176243.39 Loop time of 1501.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 417.072 hours/ns, 0.666 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1485.5 | 1485.5 | 1485.5 | 0.0 | 98.93 Neigh | 7.6868 | 7.6868 | 7.6868 | 0.0 | 0.51 Comm | 1.4531 | 1.4531 | 1.4531 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.2434 | 5.2434 | 5.2434 | 0.0 | 0.35 Other | | 1.617 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981536 ave 981536 max 981536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981536 Ave neighs/atom = 245.384 Neighbor list builds = 8 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 280.8912 -7175.8214 0 -7030.6256 66.453181 176243.39 3000 300.25373 -7168.1978 0 -7012.9932 23.310549 176504.73 Loop time of 1493.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 414.732 hours/ns, 0.670 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1475.9 | 1475.9 | 1475.9 | 0.0 | 98.86 Neigh | 7.7565 | 7.7565 | 7.7565 | 0.0 | 0.52 Comm | 2.4128 | 2.4128 | 2.4128 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 5.2158 | 5.2158 | 5.2158 | 0.0 | 0.35 Other | | 1.706 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979660 ave 979660 max 979660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979660 Ave neighs/atom = 244.915 Neighbor list builds = 8 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 300.25373 -7168.1978 0 -7012.9932 23.310549 176504.73 4000 292.29527 -7175.9012 0 -7024.8105 -30.337489 176388.07 Loop time of 1461.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.059 ns/day, 406.098 hours/ns, 0.684 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1446.6 | 1446.6 | 1446.6 | 0.0 | 98.95 Neigh | 6.8018 | 6.8018 | 6.8018 | 0.0 | 0.47 Comm | 1.7745 | 1.7745 | 1.7745 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.3333 | 5.3333 | 5.3333 | 0.0 | 0.36 Other | | 1.425 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980554 ave 980554 max 980554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980554 Ave neighs/atom = 245.138 Neighbor list builds = 7 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) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 292.29527 -7175.9012 0 -7024.8105 -30.337489 176388.07 5000 285.43239 -7168.5049 0 -7020.9616 62.647711 176389.72 Loop time of 1375.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.063 ns/day, 382.065 hours/ns, 0.727 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1361.7 | 1361.7 | 1361.7 | 0.0 | 99.00 Neigh | 5.9664 | 5.9664 | 5.9664 | 0.0 | 0.43 Comm | 1.9737 | 1.9737 | 1.9737 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 4.5345 | 4.5345 | 4.5345 | 0.0 | 0.33 Other | | 1.239 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980979 ave 980979 max 980979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980979 Ave neighs/atom = 245.245 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 296.042680263489, Press = 1.82015245928292 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 285.43239 -7168.5049 0 -7020.9616 62.647711 176389.72 6000 299.38282 -7174.0383 0 -7019.2839 -31.448513 176447.75 Loop time of 1327.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 368.869 hours/ns, 0.753 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1311.7 | 1311.7 | 1311.7 | 0.0 | 98.78 Neigh | 6.7977 | 6.7977 | 6.7977 | 0.0 | 0.51 Comm | 1.6295 | 1.6295 | 1.6295 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 6.2028 | 6.2028 | 6.2028 | 0.0 | 0.47 Other | | 1.605 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980021 ave 980021 max 980021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980021 Ave neighs/atom = 245.005 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.784090776643, Press = -3.98387213711562 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 299.38282 -7174.0383 0 -7019.2839 -31.448513 176447.75 7000 292.90161 -7171.9757 0 -7020.5716 -104.58892 176546.18 Loop time of 1301.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 361.448 hours/ns, 0.769 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1286.6 | 1286.6 | 1286.6 | 0.0 | 98.88 Neigh | 6.8409 | 6.8409 | 6.8409 | 0.0 | 0.53 Comm | 2.2775 | 2.2775 | 2.2775 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.9827 | 3.9827 | 3.9827 | 0.0 | 0.31 Other | | 1.508 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979995 ave 979995 max 979995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979995 Ave neighs/atom = 244.999 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.144950538208, Press = 1.71391154970984 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 292.90161 -7171.9757 0 -7020.5716 -104.58892 176546.18 8000 303.02077 -7167.6202 0 -7010.9854 310.30634 176204.06 Loop time of 1238.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 344.016 hours/ns, 0.807 timesteps/s 24.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1224.7 | 1224.7 | 1224.7 | 0.0 | 98.89 Neigh | 6.337 | 6.337 | 6.337 | 0.0 | 0.51 Comm | 1.5932 | 1.5932 | 1.5932 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.4117 | 4.4117 | 4.4117 | 0.0 | 0.36 Other | | 1.443 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981218 ave 981218 max 981218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981218 Ave neighs/atom = 245.304 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.815609344556, Press = 0.140282792455898 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 303.02077 -7167.6202 0 -7010.9854 310.30634 176204.06 9000 297.20335 -7172.2685 0 -7018.6407 -274.02621 176746.25 Loop time of 1244.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.069 ns/day, 345.763 hours/ns, 0.803 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1230.8 | 1230.8 | 1230.8 | 0.0 | 98.88 Neigh | 6.2896 | 6.2896 | 6.2896 | 0.0 | 0.51 Comm | 1.3136 | 1.3136 | 1.3136 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.3436 | 5.3436 | 5.3436 | 0.0 | 0.43 Other | | 0.9935 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 978901 ave 978901 max 978901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978901 Ave neighs/atom = 244.725 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 294.135853311245, Press = -4.1657577395665 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 297.20335 -7172.2685 0 -7018.6407 -274.02621 176746.25 10000 292.49057 -7173.6402 0 -7022.4486 -0.27780089 176399.96 Loop time of 1416.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.061 ns/day, 393.501 hours/ns, 0.706 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1400.4 | 1400.4 | 1400.4 | 0.0 | 98.86 Neigh | 7.5353 | 7.5353 | 7.5353 | 0.0 | 0.53 Comm | 1.5119 | 1.5119 | 1.5119 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 5.999 | 5.999 | 5.999 | 0.0 | 0.42 Other | | 1.116 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981592 ave 981592 max 981592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981592 Ave neighs/atom = 245.398 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.830884770706, Press = 2.81762176046379 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 292.49057 -7173.6402 0 -7022.4486 -0.27780089 176399.96 11000 295.90882 -7173.7255 0 -7020.7669 95.288593 176303.15 Loop time of 1404.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.062 ns/day, 390.217 hours/ns, 0.712 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1389.7 | 1389.7 | 1389.7 | 0.0 | 98.93 Neigh | 6.5738 | 6.5738 | 6.5738 | 0.0 | 0.47 Comm | 2.7568 | 2.7568 | 2.7568 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.8202 | 4.8202 | 4.8202 | 0.0 | 0.34 Other | | 0.9004 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980087 ave 980087 max 980087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980087 Ave neighs/atom = 245.022 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.592920987883, Press = -0.582680130116639 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 295.90882 -7173.7255 0 -7020.7669 95.288593 176303.15 12000 288.49055 -7171.0283 0 -7021.9043 -135.4468 176581.74 Loop time of 1353.04 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 375.845 hours/ns, 0.739 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1338.1 | 1338.1 | 1338.1 | 0.0 | 98.90 Neigh | 5.992 | 5.992 | 5.992 | 0.0 | 0.44 Comm | 1.574 | 1.574 | 1.574 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.9439 | 5.9439 | 5.9439 | 0.0 | 0.44 Other | | 1.393 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979935 ave 979935 max 979935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979935 Ave neighs/atom = 244.984 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.467880122109, Press = -0.471000134015915 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 288.49055 -7171.0283 0 -7021.9043 -135.4468 176581.74 13000 296.81106 -7170.6112 0 -7017.1862 91.775516 176372.23 Loop time of 1376.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.063 ns/day, 382.307 hours/ns, 0.727 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1361.8 | 1361.8 | 1361.8 | 0.0 | 98.94 Neigh | 6.7208 | 6.7208 | 6.7208 | 0.0 | 0.49 Comm | 1.5282 | 1.5282 | 1.5282 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.4998 | 5.4998 | 5.4998 | 0.0 | 0.40 Other | | 0.793 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980656 ave 980656 max 980656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980656 Ave neighs/atom = 245.164 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.3549761245, Press = 0.374089180782844 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 296.81106 -7170.6112 0 -7017.1862 91.775516 176372.23 14000 293.6995 -7174.6832 0 -7022.8666 8.3394984 176373.63 Loop time of 1338.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 371.837 hours/ns, 0.747 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1325.4 | 1325.4 | 1325.4 | 0.0 | 99.01 Neigh | 6.1278 | 6.1278 | 6.1278 | 0.0 | 0.46 Comm | 1.1285 | 1.1285 | 1.1285 | 0.0 | 0.08 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 4.6213 | 4.6213 | 4.6213 | 0.0 | 0.35 Other | | 1.322 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980111 ave 980111 max 980111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980111 Ave neighs/atom = 245.028 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.423295901557, Press = -1.14336018268672 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 293.6995 -7174.6832 0 -7022.8666 8.3394984 176373.63 15000 285.45408 -7169.8224 0 -7022.268 -118.70207 176569.98 Loop time of 1323.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 367.728 hours/ns, 0.755 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1309.9 | 1309.9 | 1309.9 | 0.0 | 98.95 Neigh | 7.0242 | 7.0242 | 7.0242 | 0.0 | 0.53 Comm | 1.8727 | 1.8727 | 1.8727 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.099 | 4.099 | 4.099 | 0.0 | 0.31 Other | | 0.9635 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979977 ave 979977 max 979977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979977 Ave neighs/atom = 244.994 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.540083534007, Press = 0.767400012625513 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 285.45408 -7169.8224 0 -7022.268 -118.70207 176569.98 16000 299.78682 -7168.4496 0 -7013.4864 260.38557 176225.49 Loop time of 1334.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 370.829 hours/ns, 0.749 timesteps/s 22.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1321.1 | 1321.1 | 1321.1 | 0.0 | 98.96 Neigh | 5.639 | 5.639 | 5.639 | 0.0 | 0.42 Comm | 1.5863 | 1.5863 | 1.5863 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 6.0748 | 6.0748 | 6.0748 | 0.0 | 0.46 Other | | 0.6232 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979599 ave 979599 max 979599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979599 Ave neighs/atom = 244.9 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.689398724292, Press = -0.344731955649449 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 299.78682 -7168.4496 0 -7013.4864 260.38557 176225.49 17000 294.23417 -7174.4663 0 -7022.3734 -250.4137 176675.78 Loop time of 1298.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.067 ns/day, 360.619 hours/ns, 0.770 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1285.3 | 1285.3 | 1285.3 | 0.0 | 99.00 Neigh | 6.813 | 6.813 | 6.813 | 0.0 | 0.52 Comm | 1.482 | 1.482 | 1.482 | 0.0 | 0.11 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 3.9926 | 3.9926 | 3.9926 | 0.0 | 0.31 Other | | 0.6498 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979106 ave 979106 max 979106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979106 Ave neighs/atom = 244.776 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.795127555846, Press = -0.840681125769392 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 294.23417 -7174.4663 0 -7022.3734 -250.4137 176675.78 18000 299.10734 -7170.18 0 -7015.568 61.228435 176408.81 Loop time of 1396.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.062 ns/day, 387.968 hours/ns, 0.716 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1383.8 | 1383.8 | 1383.8 | 0.0 | 99.08 Neigh | 6.9096 | 6.9096 | 6.9096 | 0.0 | 0.49 Comm | 1.1345 | 1.1345 | 1.1345 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.026 | 4.026 | 4.026 | 0.0 | 0.29 Other | | 0.7924 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981704 ave 981704 max 981704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981704 Ave neighs/atom = 245.426 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.791125615768, Press = 1.39853813508411 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 299.10734 -7170.18 0 -7015.568 61.228435 176408.81 19000 292.96626 -7174.1924 0 -7022.7548 241.18163 176120.55 Loop time of 1432.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.060 ns/day, 397.814 hours/ns, 0.698 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1416.8 | 1416.8 | 1416.8 | 0.0 | 98.93 Neigh | 8.2988 | 8.2988 | 8.2988 | 0.0 | 0.58 Comm | 1.7254 | 1.7254 | 1.7254 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 4.1904 | 4.1904 | 4.1904 | 0.0 | 0.29 Other | | 1.067 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979695 ave 979695 max 979695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979695 Ave neighs/atom = 244.924 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.817464634193, Press = -1.18709198675907 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 292.96626 -7174.1924 0 -7022.7548 241.18163 176120.55 20000 297.62065 -7173.0059 0 -7019.1624 -239.95331 176686.6 Loop time of 1379.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.063 ns/day, 383.173 hours/ns, 0.725 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1359.3 | 1359.3 | 1359.3 | 0.0 | 98.54 Neigh | 6.5769 | 6.5769 | 6.5769 | 0.0 | 0.48 Comm | 1.9523 | 1.9523 | 1.9523 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 10.308 | 10.308 | 10.308 | 0.0 | 0.75 Other | | 1.275 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979688 ave 979688 max 979688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979688 Ave neighs/atom = 244.922 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.831161236014, Press = 0.0792142923183871 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 297.62065 -7173.0059 0 -7019.1624 -239.95331 176686.6 21000 298.19943 -7171.1397 0 -7016.997 157.82824 176272.33 Loop time of 1348.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.575 hours/ns, 0.742 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1332.3 | 1332.3 | 1332.3 | 0.0 | 98.80 Neigh | 7.7317 | 7.7317 | 7.7317 | 0.0 | 0.57 Comm | 1.4452 | 1.4452 | 1.4452 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 6.1769 | 6.1769 | 6.1769 | 0.0 | 0.46 Other | | 0.8524 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981101 ave 981101 max 981101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981101 Ave neighs/atom = 245.275 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.719445772266, Press = 0.126950847657308 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 298.19943 -7171.1397 0 -7016.997 157.82824 176272.33 22000 298.17142 -7173.1782 0 -7019.0501 -128.34032 176568.5 Loop time of 1323.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.065 ns/day, 367.570 hours/ns, 0.756 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1307.6 | 1307.6 | 1307.6 | 0.0 | 98.82 Neigh | 6.5576 | 6.5576 | 6.5576 | 0.0 | 0.50 Comm | 1.9645 | 1.9645 | 1.9645 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.8237 | 5.8237 | 5.8237 | 0.0 | 0.44 Other | | 1.282 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980368 ave 980368 max 980368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980368 Ave neighs/atom = 245.092 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.840575631161, Press = -0.496484379502363 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 298.17142 -7173.1782 0 -7019.0501 -128.34032 176568.5 23000 300.73837 -7171.5654 0 -7016.1103 -112.36598 176580.12 Loop time of 1317.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.066 ns/day, 366.087 hours/ns, 0.759 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1301.7 | 1301.7 | 1301.7 | 0.0 | 98.77 Neigh | 5.6798 | 5.6798 | 5.6798 | 0.0 | 0.43 Comm | 2.3036 | 2.3036 | 2.3036 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 6.4851 | 6.4851 | 6.4851 | 0.0 | 0.49 Other | | 1.756 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980727 ave 980727 max 980727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980727 Ave neighs/atom = 245.182 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.810599542382, Press = 0.795384672742733 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 300.73837 -7171.5654 0 -7016.1103 -112.36598 176580.12 24000 297.36676 -7172.596 0 -7018.8838 402.45271 175977.06 Loop time of 1295.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.067 ns/day, 359.777 hours/ns, 0.772 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1275.6 | 1275.6 | 1275.6 | 0.0 | 98.48 Neigh | 7.9844 | 7.9844 | 7.9844 | 0.0 | 0.62 Comm | 2.0476 | 2.0476 | 2.0476 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 7.7128 | 7.7128 | 7.7128 | 0.0 | 0.60 Other | | 1.891 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980570 ave 980570 max 980570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980570 Ave neighs/atom = 245.143 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.809940531375, Press = -0.774175777702159 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 297.36676 -7172.596 0 -7018.8838 402.45271 175977.06 25000 289.7112 -7169.948 0 -7020.193 -262.90583 176737.31 Loop time of 1238.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.070 ns/day, 343.973 hours/ns, 0.808 timesteps/s 24.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1224.2 | 1224.2 | 1224.2 | 0.0 | 98.86 Neigh | 5.6304 | 5.6304 | 5.6304 | 0.0 | 0.45 Comm | 1.6523 | 1.6523 | 1.6523 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.3921 | 5.3921 | 5.3921 | 0.0 | 0.44 Other | | 1.419 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981466 ave 981466 max 981466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981466 Ave neighs/atom = 245.367 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.758553791208, Press = -0.003123963320689 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 289.7112 -7169.948 0 -7020.193 -262.90583 176737.31 26000 298.46709 -7170.3729 0 -7016.0919 73.36992 176382.14 Loop time of 1192.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.072 ns/day, 331.202 hours/ns, 0.839 timesteps/s 25.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1175.8 | 1175.8 | 1175.8 | 0.0 | 98.62 Neigh | 5.7646 | 5.7646 | 5.7646 | 0.0 | 0.48 Comm | 2.3967 | 2.3967 | 2.3967 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 7.061 | 7.061 | 7.061 | 0.0 | 0.59 Other | | 1.267 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981229 ave 981229 max 981229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981229 Ave neighs/atom = 245.307 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.825973471423, Press = 0.376735608997359 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 298.46709 -7170.3729 0 -7016.0919 73.36992 176382.14 27000 290.32072 -7174.9496 0 -7024.8796 98.305509 176263.02 Loop time of 1099.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.079 ns/day, 305.453 hours/ns, 0.909 timesteps/s 27.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1087.2 | 1087.2 | 1087.2 | 0.0 | 98.87 Neigh | 5.7816 | 5.7816 | 5.7816 | 0.0 | 0.53 Comm | 0.52488 | 0.52488 | 0.52488 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.2849 | 5.2849 | 5.2849 | 0.0 | 0.48 Other | | 0.8087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981114 ave 981114 max 981114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981114 Ave neighs/atom = 245.279 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.79029554218, Press = -0.316631086293518 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 290.32072 -7174.9496 0 -7024.8796 98.305509 176263.02 28000 289.12245 -7170.9722 0 -7021.5215 -223.29709 176685.05 Loop time of 1044.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.083 ns/day, 290.155 hours/ns, 0.957 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1030.3 | 1030.3 | 1030.3 | 0.0 | 98.63 Neigh | 5.3569 | 5.3569 | 5.3569 | 0.0 | 0.51 Comm | 1.7268 | 1.7268 | 1.7268 | 0.0 | 0.17 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 4.8366 | 4.8366 | 4.8366 | 0.0 | 0.46 Other | | 2.382 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980546 ave 980546 max 980546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980546 Ave neighs/atom = 245.137 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.758829907231, Press = 0.218431020934365 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 289.12245 -7170.9722 0 -7021.5215 -223.29709 176685.05 29000 296.00796 -7169.8742 0 -7016.8643 533.83715 175873.88 Loop time of 984.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.088 ns/day, 273.545 hours/ns, 1.015 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 972.99 | 972.99 | 972.99 | 0.0 | 98.80 Neigh | 5.1843 | 5.1843 | 5.1843 | 0.0 | 0.53 Comm | 1.4404 | 1.4404 | 1.4404 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.037 | 4.037 | 4.037 | 0.0 | 0.41 Other | | 1.108 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 982395 ave 982395 max 982395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 982395 Ave neighs/atom = 245.599 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.721123441415, Press = 0.397482972758047 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 296.00796 -7169.8742 0 -7016.8643 533.83715 175873.88 30000 289.82214 -7172.5502 0 -7022.7378 -152.1955 176572.42 Loop time of 964.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.090 ns/day, 267.893 hours/ns, 1.037 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 952.45 | 952.45 | 952.45 | 0.0 | 98.76 Neigh | 5.488 | 5.488 | 5.488 | 0.0 | 0.57 Comm | 1.3183 | 1.3183 | 1.3183 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.3841 | 4.3841 | 4.3841 | 0.0 | 0.45 Other | | 0.7744 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979307 ave 979307 max 979307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979307 Ave neighs/atom = 244.827 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.675352531517, Press = -0.460295602329853 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 289.82214 -7172.5502 0 -7022.7378 -152.1955 176572.42 31000 296.68316 -7171.1715 0 -7017.8126 -94.128508 176549.99 Loop time of 957.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.090 ns/day, 266.022 hours/ns, 1.044 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 946.84 | 946.84 | 946.84 | 0.0 | 98.87 Neigh | 5.2725 | 5.2725 | 5.2725 | 0.0 | 0.55 Comm | 1.1237 | 1.1237 | 1.1237 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.0581 | 4.0581 | 4.0581 | 0.0 | 0.42 Other | | 0.3899 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980863 ave 980863 max 980863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980863 Ave neighs/atom = 245.216 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.675014114068, Press = 0.348654517717222 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 296.68316 -7171.1715 0 -7017.8126 -94.128508 176549.99 32000 293.23806 -7172.7289 0 -7021.1508 208.62437 176186.25 Loop time of 923.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.094 ns/day, 256.497 hours/ns, 1.083 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 | 913.38 | 913.38 | 913.38 | 0.0 | 98.92 Neigh | 4.4067 | 4.4067 | 4.4067 | 0.0 | 0.48 Comm | 1.266 | 1.266 | 1.266 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 3.5397 | 3.5397 | 3.5397 | 0.0 | 0.38 Other | | 0.8018 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980324 ave 980324 max 980324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980324 Ave neighs/atom = 245.081 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.65600000373, Press = -0.0349503708940288 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 293.23806 -7172.7289 0 -7021.1508 208.62437 176186.25 33000 297.48517 -7168.2957 0 -7014.5223 -308.5041 176851.35 Loop time of 1071.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 297.733 hours/ns, 0.933 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1057.2 | 1057.2 | 1057.2 | 0.0 | 98.64 Neigh | 5.8993 | 5.8993 | 5.8993 | 0.0 | 0.55 Comm | 2.9 | 2.9 | 2.9 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 4.014 | 4.014 | 4.014 | 0.0 | 0.37 Other | | 1.805 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981148 ave 981148 max 981148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981148 Ave neighs/atom = 245.287 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.696708754871, Press = -0.0718218030309587 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 297.48517 -7168.2957 0 -7014.5223 -308.5041 176851.35 34000 293.52009 -7171.416 0 -7019.6922 219.14033 176202.5 Loop time of 1049.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.082 ns/day, 291.552 hours/ns, 0.953 timesteps/s 29.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1038.6 | 1038.6 | 1038.6 | 0.0 | 98.95 Neigh | 5.3906 | 5.3906 | 5.3906 | 0.0 | 0.51 Comm | 1.3023 | 1.3023 | 1.3023 | 0.0 | 0.12 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 3.6971 | 3.6971 | 3.6971 | 0.0 | 0.35 Other | | 0.6111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981612 ave 981612 max 981612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981612 Ave neighs/atom = 245.403 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.677444821519, Press = 0.541666541936246 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 293.52009 -7171.416 0 -7019.6922 219.14033 176202.5 35000 291.13094 -7172.2621 0 -7021.7732 17.909892 176403.9 Loop time of 1035.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.083 ns/day, 287.563 hours/ns, 0.966 timesteps/s 29.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1025.2 | 1025.2 | 1025.2 | 0.0 | 99.03 Neigh | 4.6453 | 4.6453 | 4.6453 | 0.0 | 0.45 Comm | 0.92188 | 0.92188 | 0.92188 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.5645 | 3.5645 | 3.5645 | 0.0 | 0.34 Other | | 0.8775 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979042 ave 979042 max 979042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979042 Ave neighs/atom = 244.761 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.695867857904, Press = -0.49149411232418 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 291.13094 -7172.2621 0 -7021.7732 17.909892 176403.9 36000 288.48028 -7168.4063 0 -7019.2876 -116.52351 176595.67 Loop time of 1005.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.086 ns/day, 279.253 hours/ns, 0.995 timesteps/s 30.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 995.18 | 995.18 | 995.18 | 0.0 | 98.99 Neigh | 4.7817 | 4.7817 | 4.7817 | 0.0 | 0.48 Comm | 1.0503 | 1.0503 | 1.0503 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.5638 | 3.5638 | 3.5638 | 0.0 | 0.35 Other | | 0.7368 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980890 ave 980890 max 980890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980890 Ave neighs/atom = 245.222 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.655555741614, Press = 0.259299538578409 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 288.48028 -7168.4063 0 -7019.2876 -116.52351 176595.67 37000 289.46339 -7177.0036 0 -7027.3767 153.53895 176164.47 Loop time of 989.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.087 ns/day, 274.753 hours/ns, 1.011 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 979.43 | 979.43 | 979.43 | 0.0 | 99.02 Neigh | 4.6251 | 4.6251 | 4.6251 | 0.0 | 0.47 Comm | 1.1338 | 1.1338 | 1.1338 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.373 | 3.373 | 3.373 | 0.0 | 0.34 Other | | 0.5479 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980292 ave 980292 max 980292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980292 Ave neighs/atom = 245.073 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.633100426071, Press = -0.00455727356419247 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 289.46339 -7177.0036 0 -7027.3767 153.53895 176164.47 38000 296.34261 -7170.2264 0 -7017.0436 -182.65779 176677.54 Loop time of 1004.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.086 ns/day, 278.894 hours/ns, 0.996 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 992.61 | 992.61 | 992.61 | 0.0 | 98.86 Neigh | 4.3904 | 4.3904 | 4.3904 | 0.0 | 0.44 Comm | 1.6313 | 1.6313 | 1.6313 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.7102 | 4.7102 | 4.7102 | 0.0 | 0.47 Other | | 0.6717 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979596 ave 979596 max 979596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979596 Ave neighs/atom = 244.899 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.598157897292, Press = -0.0678183690344109 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 296.34261 -7170.2264 0 -7017.0436 -182.65779 176677.54 39000 291.52591 -7173.6754 0 -7022.9823 82.262332 176306.3 Loop time of 1008.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.086 ns/day, 280.117 hours/ns, 0.992 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 997.94 | 997.94 | 997.94 | 0.0 | 98.96 Neigh | 4.8764 | 4.8764 | 4.8764 | 0.0 | 0.48 Comm | 1.1401 | 1.1401 | 1.1401 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.6958 | 3.6958 | 3.6958 | 0.0 | 0.37 Other | | 0.7724 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981044 ave 981044 max 981044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981044 Ave neighs/atom = 245.261 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.580736325645, Press = 0.291674688046537 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 291.52591 -7173.6754 0 -7022.9823 82.262332 176306.3 40000 289.39668 -7173.1179 0 -7023.5255 57.039972 176336.37 Loop time of 965.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.089 ns/day, 268.210 hours/ns, 1.036 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 955.61 | 955.61 | 955.61 | 0.0 | 98.97 Neigh | 4.1024 | 4.1024 | 4.1024 | 0.0 | 0.42 Comm | 1.4369 | 1.4369 | 1.4369 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.5968 | 3.5968 | 3.5968 | 0.0 | 0.37 Other | | 0.8159 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979728 ave 979728 max 979728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979728 Ave neighs/atom = 244.932 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.605512743139, Press = -0.271717862990753 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 289.39668 -7173.1179 0 -7023.5255 57.039972 176336.37 41000 290.99213 -7169.929 0 -7019.5119 -383.49635 176881.94 Loop time of 955.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.090 ns/day, 265.490 hours/ns, 1.046 timesteps/s 32.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 944.8 | 944.8 | 944.8 | 0.0 | 98.85 Neigh | 4.6986 | 4.6986 | 4.6986 | 0.0 | 0.49 Comm | 1.1746 | 1.1746 | 1.1746 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.1849 | 4.1849 | 4.1849 | 0.0 | 0.44 Other | | 0.9067 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979693 ave 979693 max 979693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979693 Ave neighs/atom = 244.923 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.582348922241, Press = 0.285564472960345 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 290.99213 -7169.929 0 -7019.5119 -383.49635 176881.94 42000 285.71174 -7175.7221 0 -7028.0345 364.63035 175947.28 Loop time of 918.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.094 ns/day, 255.175 hours/ns, 1.089 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 | 908.77 | 908.77 | 908.77 | 0.0 | 98.93 Neigh | 4.0482 | 4.0482 | 4.0482 | 0.0 | 0.44 Comm | 1.4119 | 1.4119 | 1.4119 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.5332 | 3.5332 | 3.5332 | 0.0 | 0.38 Other | | 0.8657 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980693 ave 980693 max 980693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980693 Ave neighs/atom = 245.173 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.516522455595, Press = 0.14901594191759 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 285.71174 -7175.7221 0 -7028.0345 364.63035 175947.28 43000 292.79106 -7169.035 0 -7017.688 -122.11414 176614.62 Loop time of 857.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.101 ns/day, 238.318 hours/ns, 1.166 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 848.56 | 848.56 | 848.56 | 0.0 | 98.91 Neigh | 4.3761 | 4.3761 | 4.3761 | 0.0 | 0.51 Comm | 1.0552 | 1.0552 | 1.0552 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.7285 | 2.7285 | 2.7285 | 0.0 | 0.32 Other | | 1.222 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979696 ave 979696 max 979696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979696 Ave neighs/atom = 244.924 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.485091412177, Press = -0.100536479064524 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 292.79106 -7169.035 0 -7017.688 -122.11414 176614.62 44000 282.44906 -7174.0185 0 -7028.0174 7.107326 176354.22 Loop time of 838.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 233.022 hours/ns, 1.192 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 | 828.73 | 828.73 | 828.73 | 0.0 | 98.79 Neigh | 4.4072 | 4.4072 | 4.4072 | 0.0 | 0.53 Comm | 0.79013 | 0.79013 | 0.79013 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.5215 | 4.5215 | 4.5215 | 0.0 | 0.54 Other | | 0.4274 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980781 ave 980781 max 980781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980781 Ave neighs/atom = 245.195 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.470953488161, Press = 0.194905978814828 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 282.44906 -7174.0185 0 -7028.0174 7.107326 176354.22 45000 297.64165 -7171.9376 0 -7018.0832 160.43484 176269.9 Loop time of 915.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.094 ns/day, 254.214 hours/ns, 1.093 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 905.71 | 905.71 | 905.71 | 0.0 | 98.97 Neigh | 4.24 | 4.24 | 4.24 | 0.0 | 0.46 Comm | 1.3421 | 1.3421 | 1.3421 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.0732 | 3.0732 | 3.0732 | 0.0 | 0.34 Other | | 0.8066 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980289 ave 980289 max 980289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980289 Ave neighs/atom = 245.072 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.446259692891, Press = -0.0317679249820211 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 297.64165 -7171.9376 0 -7018.0832 160.43484 176269.9 46000 284.46164 -7169.9754 0 -7022.9339 -285.61137 176749.3 Loop time of 950.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.091 ns/day, 264.159 hours/ns, 1.052 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 | 940.96 | 940.96 | 940.96 | 0.0 | 98.95 Neigh | 4.6322 | 4.6322 | 4.6322 | 0.0 | 0.49 Comm | 1.3923 | 1.3923 | 1.3923 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.3869 | 3.3869 | 3.3869 | 0.0 | 0.36 Other | | 0.6034 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980015 ave 980015 max 980015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980015 Ave neighs/atom = 245.004 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.417323175296, Press = -0.0923234462512427 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 284.46164 -7169.9754 0 -7022.9339 -285.61137 176749.3 47000 294.29908 -7173.6638 0 -7021.5373 182.81601 176194.87 Loop time of 910.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.095 ns/day, 252.939 hours/ns, 1.098 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 900.81 | 900.81 | 900.81 | 0.0 | 98.93 Neigh | 4.2564 | 4.2564 | 4.2564 | 0.0 | 0.47 Comm | 1.4494 | 1.4494 | 1.4494 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.5544 | 3.5544 | 3.5544 | 0.0 | 0.39 Other | | 0.5109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980130 ave 980130 max 980130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980130 Ave neighs/atom = 245.032 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.398461609135, Press = 0.414553027174451 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 294.29908 -7173.6638 0 -7021.5373 182.81601 176194.87 48000 292.98101 -7169.3955 0 -7017.9503 124.13322 176330.48 Loop time of 924.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.093 ns/day, 256.742 hours/ns, 1.082 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 | 906.68 | 906.68 | 906.68 | 0.0 | 98.10 Neigh | 4.9619 | 4.9619 | 4.9619 | 0.0 | 0.54 Comm | 2.1779 | 2.1779 | 2.1779 | 0.0 | 0.24 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 9.1465 | 9.1465 | 9.1465 | 0.0 | 0.99 Other | | 1.301 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 978172 ave 978172 max 978172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978172 Ave neighs/atom = 244.543 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.391602900075, Press = -0.500628212944145 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 292.98101 -7169.3955 0 -7017.9503 124.13322 176330.48 49000 289.25404 -7174.1989 0 -7024.6802 -227.21604 176621.9 Loop time of 838.494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 232.915 hours/ns, 1.193 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 830.48 | 830.48 | 830.48 | 0.0 | 99.04 Neigh | 3.7051 | 3.7051 | 3.7051 | 0.0 | 0.44 Comm | 0.78264 | 0.78264 | 0.78264 | 0.0 | 0.09 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 2.8842 | 2.8842 | 2.8842 | 0.0 | 0.34 Other | | 0.6465 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979915 ave 979915 max 979915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979915 Ave neighs/atom = 244.979 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.389078395975, Press = 0.173753547235913 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 289.25404 -7174.1989 0 -7024.6802 -227.21604 176621.9 50000 290.88494 -7171.1467 0 -7020.785 187.3622 176224.64 Loop time of 814.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.106 ns/day, 226.341 hours/ns, 1.227 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 800.9 | 800.9 | 800.9 | 0.0 | 98.29 Neigh | 4.3331 | 4.3331 | 4.3331 | 0.0 | 0.53 Comm | 1.0156 | 1.0156 | 1.0156 | 0.0 | 0.12 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 7.7922 | 7.7922 | 7.7922 | 0.0 | 0.96 Other | | 0.7864 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980930 ave 980930 max 980930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980930 Ave neighs/atom = 245.232 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.366536298393, Press = 0.176048573963677 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 290.88494 -7171.1467 0 -7020.785 187.3622 176224.64 51000 292.77205 -7171.1102 0 -7019.773 -17.280949 176457.76 Loop time of 774.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 215.244 hours/ns, 1.291 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 | 766.12 | 766.12 | 766.12 | 0.0 | 98.87 Neigh | 3.4654 | 3.4654 | 3.4654 | 0.0 | 0.45 Comm | 1.7696 | 1.7696 | 1.7696 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.838 | 2.838 | 2.838 | 0.0 | 0.37 Other | | 0.685 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979977 ave 979977 max 979977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979977 Ave neighs/atom = 244.994 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.368877068113, Press = -0.106398721228103 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 292.77205 -7171.1102 0 -7019.773 -17.280949 176457.76 52000 295.83597 -7174.0082 0 -7021.0872 -126.08235 176554.71 Loop time of 769.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 213.827 hours/ns, 1.299 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 760.85 | 760.85 | 760.85 | 0.0 | 98.84 Neigh | 4.0964 | 4.0964 | 4.0964 | 0.0 | 0.53 Comm | 0.63675 | 0.63675 | 0.63675 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.4052 | 3.4052 | 3.4052 | 0.0 | 0.44 Other | | 0.7935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979653 ave 979653 max 979653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979653 Ave neighs/atom = 244.913 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.380187136048, Press = 0.148277683436063 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 295.83597 -7174.0082 0 -7021.0872 -126.08235 176554.71 53000 296.79275 -7171.5838 0 -7018.1683 364.52113 176047.69 Loop time of 745.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 207.020 hours/ns, 1.342 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 737.6 | 737.6 | 737.6 | 0.0 | 98.97 Neigh | 3.6596 | 3.6596 | 3.6596 | 0.0 | 0.49 Comm | 0.78744 | 0.78744 | 0.78744 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 2.6992 | 2.6992 | 2.6992 | 0.0 | 0.36 Other | | 0.5216 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981674 ave 981674 max 981674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981674 Ave neighs/atom = 245.418 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.390297172893, Press = 0.0215890911246767 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 296.79275 -7171.5838 0 -7018.1683 364.52113 176047.69 54000 284.42015 -7175.1836 0 -7028.1636 -272.40546 176649.44 Loop time of 658.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.964 hours/ns, 1.518 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 651.51 | 651.51 | 651.51 | 0.0 | 98.91 Neigh | 3.3035 | 3.3035 | 3.3035 | 0.0 | 0.50 Comm | 0.95462 | 0.95462 | 0.95462 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 2.5286 | 2.5286 | 2.5286 | 0.0 | 0.38 Other | | 0.3747 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979323 ave 979323 max 979323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979323 Ave neighs/atom = 244.831 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 293.36169446513, Press = -0.181797005326941 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 284.42015 -7175.1836 0 -7028.1636 -272.40546 176649.44 55000 296.14369 -7172.0468 0 -7018.9668 5.5150871 176432.35 Loop time of 660.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.442 hours/ns, 1.514 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 653.1 | 653.1 | 653.1 | 0.0 | 98.90 Neigh | 3.5471 | 3.5471 | 3.5471 | 0.0 | 0.54 Comm | 0.9563 | 0.9563 | 0.9563 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.4425 | 2.4425 | 2.4425 | 0.0 | 0.37 Other | | 0.3421 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 981146 ave 981146 max 981146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981146 Ave neighs/atom = 245.286 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.343642471152, Press = 0.287027269470911 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 296.14369 -7172.0468 0 -7018.9668 5.5150871 176432.35 56000 289.50503 -7173.6571 0 -7024.0087 148.5867 176219.58 Loop time of 620.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.290 hours/ns, 1.612 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 | 613.93 | 613.93 | 613.93 | 0.0 | 98.98 Neigh | 3.2024 | 3.2024 | 3.2024 | 0.0 | 0.52 Comm | 0.64399 | 0.64399 | 0.64399 | 0.0 | 0.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 2.0618 | 2.0618 | 2.0618 | 0.0 | 0.33 Other | | 0.4075 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980382 ave 980382 max 980382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980382 Ave neighs/atom = 245.095 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 293.373595381134, Press = -0.0457299798440178 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.466 | 7.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 289.50503 -7173.6571 0 -7024.0087 148.5867 176219.58 57000 295.81183 -7173.4121 0 -7020.5037 -115.30468 176539.01 Loop time of 625.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.837 hours/ns, 1.598 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 | 618.54 | 618.54 | 618.54 | 0.0 | 98.84 Neigh | 3.3685 | 3.3685 | 3.3685 | 0.0 | 0.54 Comm | 0.88661 | 0.88661 | 0.88661 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.0633 | 2.0633 | 2.0633 | 0.0 | 0.33 Other | | 0.9547 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980451 ave 980451 max 980451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 980451 Ave neighs/atom = 245.113 Neighbor list builds = 8 Dangerous builds = 0 176427.079822136 ALL DONE Total wall time: 17:33:37