LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 2.86595 2.86595 2.86595 Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595) 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -8579.9965 0 -8509.417 3202.5642 23539.917 1000 275.15335 -8508.542 0 -8437.4449 -620.35254 23749.366 Loop time of 5.87621 on 1 procs for 1000 steps with 2000 atoms Performance: 14.703 ns/day, 1.632 hours/ns, 170.178 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7731 | 5.7731 | 5.7731 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 0.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.071837 | 0.071837 | 0.071837 | 0.0 | 1.22 Other | | 0.01036 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214515 ave 214515 max 214515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214515 Ave neighs/atom = 107.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 275.15335 -8508.542 0 -8437.4449 -620.35254 23749.366 2000 269.59194 -8505.8958 0 -8436.2357 -1347.2039 23770.844 Loop time of 6.24635 on 1 procs for 1000 steps with 2000 atoms Performance: 13.832 ns/day, 1.735 hours/ns, 160.093 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1292 | 6.1292 | 6.1292 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020873 | 0.020873 | 0.020873 | 0.0 | 0.33 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.078729 | 0.078729 | 0.078729 | 0.0 | 1.26 Other | | 0.01757 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207592 ave 207592 max 207592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207592 Ave neighs/atom = 103.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 269.59194 -8505.8958 0 -8436.2357 -1347.2039 23770.844 3000 265.72501 -8507.5108 0 -8438.8499 -725.90298 23753.624 Loop time of 7.62084 on 1 procs for 1000 steps with 2000 atoms Performance: 11.337 ns/day, 2.117 hours/ns, 131.219 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1745 | 7.1745 | 7.1745 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020529 | 0.020529 | 0.020529 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10168 | 0.10168 | 0.10168 | 0.0 | 1.39 Other | | 0.02184 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208488 ave 208488 max 208488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208488 Ave neighs/atom = 104.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 247.93725 -8513.3301 0 -8449.2653 298.0202 23723.452 4000 256.6548 -8512.1517 0 -8445.8344 132.71894 23727.251 Loop time of 7.59346 on 1 procs for 1000 steps with 2000 atoms Performance: 11.378 ns/day, 2.109 hours/ns, 131.692 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 | 7.4695 | 7.4695 | 7.4695 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020435 | 0.020435 | 0.020435 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.093571 | 0.093571 | 0.093571 | 0.0 | 1.23 Other | | 0.009899 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208576 ave 208576 max 208576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208576 Ave neighs/atom = 104.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 256.6548 -8512.1517 0 -8445.8344 132.71894 23727.251 5000 244.51799 -8512.943 0 -8449.7617 -2290.103 23761.207 Loop time of 8.75073 on 1 procs for 1000 steps with 2000 atoms Performance: 9.873 ns/day, 2.431 hours/ns, 114.276 timesteps/s 52.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5937 | 8.5937 | 8.5937 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032863 | 0.032863 | 0.032863 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11459 | 0.11459 | 0.11459 | 0.0 | 1.31 Other | | 0.009516 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208526 ave 208526 max 208526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208526 Ave neighs/atom = 104.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.208952151047, Press = -179.390522303514 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 244.51799 -8512.943 0 -8449.7617 -2290.103 23761.207 6000 249.96299 -8510.5455 0 -8445.9574 3843.3115 23673.98 Loop time of 7.72806 on 1 procs for 1000 steps with 2000 atoms Performance: 11.180 ns/day, 2.147 hours/ns, 129.399 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 | 7.5885 | 7.5885 | 7.5885 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.097646 | 0.097646 | 0.097646 | 0.0 | 1.26 Other | | 0.02109 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208042 ave 208042 max 208042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208042 Ave neighs/atom = 104.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.217405684512, Press = 68.1225822746474 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 249.96299 -8510.5455 0 -8445.9574 3843.3115 23673.98 7000 252.28793 -8514.1624 0 -8448.9735 -3534.6891 23775.104 Loop time of 7.51359 on 1 procs for 1000 steps with 2000 atoms Performance: 11.499 ns/day, 2.087 hours/ns, 133.092 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 | 7.3283 | 7.3283 | 7.3283 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060073 | 0.060073 | 0.060073 | 0.0 | 0.80 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11557 | 0.11557 | 0.11557 | 0.0 | 1.54 Other | | 0.009618 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208581 ave 208581 max 208581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208581 Ave neighs/atom = 104.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884806869044, Press = 5.47921632474775 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 252.28793 -8514.1624 0 -8448.9735 -3534.6891 23775.104 8000 256.08434 -8513.5381 0 -8447.3682 295.61232 23721.298 Loop time of 8.59849 on 1 procs for 1000 steps with 2000 atoms Performance: 10.048 ns/day, 2.388 hours/ns, 116.300 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4118 | 8.4118 | 8.4118 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027199 | 0.027199 | 0.027199 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 1.74 Other | | 0.009783 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207607 ave 207607 max 207607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207607 Ave neighs/atom = 103.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.220333611809, Press = 13.1947824029626 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 256.08434 -8513.5381 0 -8447.3682 295.61232 23721.298 9000 253.29831 -8513.5094 0 -8448.0594 -129.76533 23732.207 Loop time of 7.98066 on 1 procs for 1000 steps with 2000 atoms Performance: 10.826 ns/day, 2.217 hours/ns, 125.303 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8524 | 7.8524 | 7.8524 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031065 | 0.031065 | 0.031065 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.087622 | 0.087622 | 0.087622 | 0.0 | 1.10 Other | | 0.009587 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208554 ave 208554 max 208554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208554 Ave neighs/atom = 104.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.642728517016, Press = 10.5506627188323 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 253.29831 -8513.5094 0 -8448.0594 -129.76533 23732.207 10000 261.3458 -8514.7367 0 -8447.2073 1017.9967 23711.593 Loop time of 7.93195 on 1 procs for 1000 steps with 2000 atoms Performance: 10.893 ns/day, 2.203 hours/ns, 126.072 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7777 | 7.7777 | 7.7777 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018568 | 0.018568 | 0.018568 | 0.0 | 0.23 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12634 | 0.12634 | 0.12634 | 0.0 | 1.59 Other | | 0.009281 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208641 ave 208641 max 208641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208641 Ave neighs/atom = 104.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.748295387931, Press = 12.9191496342646 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 261.3458 -8514.7367 0 -8447.2073 1017.9967 23711.593 11000 250.9017 -8515.4501 0 -8450.6194 -2763.7918 23767.254 Loop time of 8.43957 on 1 procs for 1000 steps with 2000 atoms Performance: 10.237 ns/day, 2.344 hours/ns, 118.489 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2904 | 8.2904 | 8.2904 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019463 | 0.019463 | 0.019463 | 0.0 | 0.23 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12014 | 0.12014 | 0.12014 | 0.0 | 1.42 Other | | 0.009599 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208756 ave 208756 max 208756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208756 Ave neighs/atom = 104.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.433463103007, Press = -1.23595689507882 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 250.9017 -8515.4501 0 -8450.6194 -2763.7918 23767.254 12000 249.70917 -8511.8264 0 -8447.3038 3861.8942 23678.801 Loop time of 8.66421 on 1 procs for 1000 steps with 2000 atoms Performance: 9.972 ns/day, 2.407 hours/ns, 115.417 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 | 8.506 | 8.506 | 8.506 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0566 | 0.0566 | 0.0566 | 0.0 | 0.65 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.079503 | 0.079503 | 0.079503 | 0.0 | 0.92 Other | | 0.02205 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207966 ave 207966 max 207966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207966 Ave neighs/atom = 103.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.561210518586, Press = 6.67192496248409 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 249.70917 -8511.8264 0 -8447.3038 3861.8942 23678.801 13000 250.40143 -8512.7931 0 -8448.0916 -675.31157 23740.355 Loop time of 8.51363 on 1 procs for 1000 steps with 2000 atoms Performance: 10.148 ns/day, 2.365 hours/ns, 117.459 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3622 | 8.3622 | 8.3622 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046665 | 0.046665 | 0.046665 | 0.0 | 0.55 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.083174 | 0.083174 | 0.083174 | 0.0 | 0.98 Other | | 0.02162 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208890 ave 208890 max 208890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208890 Ave neighs/atom = 104.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.741123944544, Press = 3.71549150644083 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 250.40143 -8512.7931 0 -8448.0916 -675.31157 23740.355 14000 255.8987 -8513.1733 0 -8447.0514 1107.4827 23714.718 Loop time of 8.33082 on 1 procs for 1000 steps with 2000 atoms Performance: 10.371 ns/day, 2.314 hours/ns, 120.036 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1701 | 8.1701 | 7.3245 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026669 | 0.026669 | 0.026669 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.096121 | 0.096121 | 0.096121 | 0.0 | 1.29 Other | | 0.02196 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207721 ave 207721 max 207721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207721 Ave neighs/atom = 103.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.78736606099, Press = 1.8047464207365 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 274.88926 -8507.4956 0 -8436.4667 -473.60966 23751.392 15000 272.19022 -8509.4271 0 -8439.0956 58.701479 23740.899 Loop time of 7.60749 on 1 procs for 1000 steps with 2000 atoms Performance: 11.357 ns/day, 2.113 hours/ns, 131.449 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4636 | 7.4636 | 7.4636 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045644 | 0.045644 | 0.045644 | 0.0 | 0.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.088286 | 0.088286 | 0.088286 | 0.0 | 1.16 Other | | 0.009896 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207721 ave 207721 max 207721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207721 Ave neighs/atom = 103.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.68340654213, Press = 4.50343154234861 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 272.19022 -8509.4271 0 -8439.0956 58.701479 23740.899 16000 272.9863 -8507.713 0 -8437.1758 62.357325 23743.529 Loop time of 8.41617 on 1 procs for 1000 steps with 2000 atoms Performance: 10.266 ns/day, 2.338 hours/ns, 118.819 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2667 | 8.2667 | 8.2667 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019206 | 0.019206 | 0.019206 | 0.0 | 0.23 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12017 | 0.12017 | 0.12017 | 0.0 | 1.43 Other | | 0.01005 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208078 ave 208078 max 208078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208078 Ave neighs/atom = 104.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.763286912735, Press = 3.90983795477668 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 272.9863 -8507.713 0 -8437.1758 62.357325 23743.529 17000 271.65604 -8512.1274 0 -8441.9339 -1408.1595 23756.336 Loop time of 6.6349 on 1 procs for 1000 steps with 2000 atoms Performance: 13.022 ns/day, 1.843 hours/ns, 150.718 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5202 | 6.5202 | 6.5202 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.08391 | 0.08391 | 0.08391 | 0.0 | 1.26 Other | | 0.01034 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207619 ave 207619 max 207619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207619 Ave neighs/atom = 103.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.575792720795, Press = 4.20820541782113 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 271.65604 -8512.1274 0 -8441.9339 -1408.1595 23756.336 18000 271.58199 -8506.9361 0 -8436.7618 -2433.5063 23779.523 Loop time of 7.06447 on 1 procs for 1000 steps with 2000 atoms Performance: 12.230 ns/day, 1.962 hours/ns, 141.553 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9207 | 6.9207 | 6.9207 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032252 | 0.032252 | 0.032252 | 0.0 | 0.46 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.096391 | 0.096391 | 0.096391 | 0.0 | 1.36 Other | | 0.01516 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207738 ave 207738 max 207738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207738 Ave neighs/atom = 103.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.531686611302, Press = -1.74459792692114 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 271.58199 -8506.9361 0 -8436.7618 -2433.5063 23779.523 19000 273.17188 -8510.8268 0 -8440.2417 1545.1127 23716.465 Loop time of 6.41558 on 1 procs for 1000 steps with 2000 atoms Performance: 13.467 ns/day, 1.782 hours/ns, 155.871 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3082 | 6.3082 | 6.3082 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03495 | 0.03495 | 0.03495 | 0.0 | 0.54 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.062746 | 0.062746 | 0.062746 | 0.0 | 0.98 Other | | 0.009628 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206929 ave 206929 max 206929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206929 Ave neighs/atom = 103.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.438650885076, Press = -3.6937268052006 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 273.17188 -8510.8268 0 -8440.2417 1545.1127 23716.465 20000 276.03757 -8508.9504 0 -8437.6248 1428.0696 23721.682 Loop time of 6.521 on 1 procs for 1000 steps with 2000 atoms Performance: 13.249 ns/day, 1.811 hours/ns, 153.351 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4051 | 6.4051 | 6.4051 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 0.30 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.086401 | 0.086401 | 0.086401 | 0.0 | 1.32 Other | | 0.009957 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208260 ave 208260 max 208260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208260 Ave neighs/atom = 104.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.547133559449, Press = 1.58770117977109 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 276.03757 -8508.9504 0 -8437.6248 1428.0696 23721.682 21000 272.56563 -8507.443 0 -8437.0145 697.94854 23734.951 Loop time of 6.75386 on 1 procs for 1000 steps with 2000 atoms Performance: 12.793 ns/day, 1.876 hours/ns, 148.064 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6367 | 6.6367 | 6.6367 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023109 | 0.023109 | 0.023109 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.08428 | 0.08428 | 0.08428 | 0.0 | 1.25 Other | | 0.009779 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208177 ave 208177 max 208177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208177 Ave neighs/atom = 104.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.57942738499, Press = 2.85328109995144 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 272.56563 -8507.443 0 -8437.0145 697.94854 23734.951 22000 266.82339 -8507.5303 0 -8438.5855 -603.2913 23748.754 Loop time of 8.00081 on 1 procs for 1000 steps with 2000 atoms Performance: 10.799 ns/day, 2.222 hours/ns, 124.987 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 | 7.855 | 7.855 | 7.855 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04993 | 0.04993 | 0.04993 | 0.0 | 0.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.073607 | 0.073607 | 0.073607 | 0.0 | 0.92 Other | | 0.02229 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207833 ave 207833 max 207833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207833 Ave neighs/atom = 103.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.61249861047, Press = 2.22231782162159 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 266.82339 -8507.5303 0 -8438.5855 -603.2913 23748.754 23000 266.62727 -8509.2084 0 -8440.3143 58.074716 23742.052 Loop time of 6.96023 on 1 procs for 1000 steps with 2000 atoms Performance: 12.413 ns/day, 1.933 hours/ns, 143.673 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7633 | 6.7633 | 6.7633 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073626 | 0.073626 | 0.073626 | 0.0 | 1.06 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10025 | 0.10025 | 0.10025 | 0.0 | 1.44 Other | | 0.02309 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207239 ave 207239 max 207239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207239 Ave neighs/atom = 103.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.599445721631, Press = 0.782129195901938 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 266.62727 -8509.2084 0 -8440.3143 58.074716 23742.052 24000 269.82247 -8506.7458 0 -8437.0261 -788.79923 23758.685 Loop time of 5.19583 on 1 procs for 1000 steps with 2000 atoms Performance: 16.629 ns/day, 1.443 hours/ns, 192.462 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.062 | 5.062 | 5.062 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035316 | 0.035316 | 0.035316 | 0.0 | 0.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.089011 | 0.089011 | 0.089011 | 0.0 | 1.71 Other | | 0.009533 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207670 ave 207670 max 207670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207670 Ave neighs/atom = 103.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.490444457488, Press = 1.12233935939851 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 269.82247 -8506.7458 0 -8437.0261 -788.79923 23758.685 25000 270.20033 -8509.7599 0 -8439.9426 51.998019 23739.477 Loop time of 6.01443 on 1 procs for 1000 steps with 2000 atoms Performance: 14.365 ns/day, 1.671 hours/ns, 166.267 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9189 | 5.9189 | 5.9189 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065401 | 0.065401 | 0.065401 | 0.0 | 1.09 Other | | 0.01041 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207473 ave 207473 max 207473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207473 Ave neighs/atom = 103.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.471063677712, Press = 0.254525795753276 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 270.20033 -8509.7599 0 -8439.9426 51.998019 23739.477 26000 279.15699 -8507.605 0 -8435.4733 413.53812 23740.654 Loop time of 4.71058 on 1 procs for 1000 steps with 2000 atoms Performance: 18.342 ns/day, 1.308 hours/ns, 212.288 timesteps/s 90.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5756 | 4.5756 | 4.5756 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018913 | 0.018913 | 0.018913 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10622 | 0.10622 | 0.10622 | 0.0 | 2.25 Other | | 0.009795 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207821 ave 207821 max 207821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207821 Ave neighs/atom = 103.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.400641383778, Press = -0.117741410147311 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 279.15699 -8507.605 0 -8435.4733 413.53812 23740.654 27000 273.76578 -8509.5946 0 -8438.8559 2152.6375 23708.205 Loop time of 6.14932 on 1 procs for 1000 steps with 2000 atoms Performance: 14.050 ns/day, 1.708 hours/ns, 162.620 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0151 | 6.0151 | 6.0151 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036187 | 0.036187 | 0.036187 | 0.0 | 0.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.080043 | 0.080043 | 0.080043 | 0.0 | 1.30 Other | | 0.01793 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207876 ave 207876 max 207876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207876 Ave neighs/atom = 103.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.414614978144, Press = -0.790730399422145 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 273.76578 -8509.5946 0 -8438.8559 2152.6375 23708.205 28000 275.43369 -8507.8498 0 -8436.6802 2586.8389 23707.773 Loop time of 5.42256 on 1 procs for 1000 steps with 2000 atoms Performance: 15.933 ns/day, 1.506 hours/ns, 184.415 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3142 | 5.3142 | 5.3142 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025233 | 0.025233 | 0.025233 | 0.0 | 0.47 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.072717 | 0.072717 | 0.072717 | 0.0 | 1.34 Other | | 0.0104 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208415 ave 208415 max 208415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208415 Ave neighs/atom = 104.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.397639312012, Press = 3.27321437142824 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 275.43369 -8507.8498 0 -8436.6802 2586.8389 23707.773 29000 271.22511 -8508.867 0 -8438.7848 -606.51274 23746.752 Loop time of 5.59677 on 1 procs for 1000 steps with 2000 atoms Performance: 15.437 ns/day, 1.555 hours/ns, 178.675 timesteps/s 85.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4971 | 5.4971 | 5.4971 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.067638 | 0.067638 | 0.067638 | 0.0 | 1.21 Other | | 0.01044 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208280 ave 208280 max 208280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208280 Ave neighs/atom = 104.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.409533204809, Press = 2.68827454642676 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 271.22511 -8508.867 0 -8438.7848 -606.51274 23746.752 30000 273.62623 -8506.6534 0 -8435.9509 -570.68183 23758.202 Loop time of 5.30412 on 1 procs for 1000 steps with 2000 atoms Performance: 16.289 ns/day, 1.473 hours/ns, 188.533 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1993 | 5.1993 | 5.1993 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.073513 | 0.073513 | 0.073513 | 0.0 | 1.39 Other | | 0.01042 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207703 ave 207703 max 207703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207703 Ave neighs/atom = 103.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.379736348456, Press = 1.02160428206188 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Tembytes Step Temp E_pair E_mol TotEng Press Volume 30000 305.57429 -8496.4379 0 -8417.4803 -1170.0985 23795.629 31000 318.07814 -8496.7834 0 -8414.5948 -94.342339 23781.072 Loop time of 6.76488 on 1 procs for 1000 steps with 2000 atoms Performance: 12.772 ns/day, 1.879 hours/ns, 147.822 timesteps/s 73.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6377 | 6.6377 | 6.6377 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.33 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.094354 | 0.094354 | 0.094354 | 0.0 | 1.39 Other | | 0.01055 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206410 ave 206410 max 206410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206410 Ave neighs/atom = 103.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936330805353, Press = 0.640481889073989 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 318.07814 -8496.7834 0 -8414.5948 -94.342339 23781.072 32000 309.15924 -8497.6969 0 -8417.8129 663.30817 23763.672 Loop time of 6.05858 on 1 procs for 1000 steps with 2000 atoms Performance: 14.261 ns/day, 1.683 hours/ns, 165.055 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9365 | 5.9365 | 5.9365 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034366 | 0.034366 | 0.034366 | 0.0 | 0.57 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.077515 | 0.077515 | 0.077515 | 0.0 | 1.28 Other | | 0.01019 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206556 ave 206556 max 206556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206556 Ave neighs/atom = 103.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91126971259, Press = 0.0984770363350647 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 309.15924 -8497.6969 0 -8417.8129 663.30817 23763.672 33000 303.78585 -8495.2136 0 -8416.7181 1530.2087 23755.182 Loop time of 6.96253 on 1 procs for 1000 steps with 2000 atoms Performance: 12.409 ns/day, 1.934 hours/ns, 143.626 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7982 | 6.7982 | 6.7982 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02185 | 0.02185 | 0.02185 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11569 | 0.11569 | 0.11569 | 0.0 | 1.66 Other | | 0.02674 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206533 ave 206533 max 206533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206533 Ave neighs/atom = 103.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909876534068, Press = -0.904662532610606 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 303.78585 -8495.2136 0 -8416.7181 1530.2087 23755.182 34000 308.67687 -8496.7153 0 -8416.9559 -2131.4208 23806.443 Loop time of 5.52422 on 1 procs for 1000 steps with 2000 atoms Performance: 15.640 ns/day, 1.535 hours/ns, 181.021 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4021 | 5.4021 | 5.4021 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.089628 | 0.089628 | 0.089628 | 0.0 | 1.62 Other | | 0.01045 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206474 ave 206474 max 206474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206474 Ave neighs/atom = 103.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81867733549, Press = -4.09261415392422 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 308.67687 -8496.7153 0 -8416.9559 -2131.4208 23806.443 35000 313.21035 -8497.66 0 -8416.7293 -3176.4056 23822.837 Loop time of 5.33205 on 1 procs for 1000 steps with 2000 atoms Performance: 16.204 ns/day, 1.481 hours/ns, 187.545 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2216 | 5.2216 | 5.2216 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021157 | 0.021157 | 0.021157 | 0.0 | 0.40 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.07929 | 0.07929 | 0.07929 | 0.0 | 1.49 Other | | 0.01 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206035 ave 206035 max 206035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206035 Ave neighs/atom = 103.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839218710233, Press = 0.556563347227189 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 313.21035 -8497.66 0 -8416.7293 -3176.4056 23822.837 36000 306.00941 -8498.4504 0 -8419.3803 497.36141 23767.051 Loop time of 6.02795 on 1 procs for 1000 steps with 2000 atoms Performance: 14.333 ns/day, 1.674 hours/ns, 165.894 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9162 | 5.9162 | 5.9162 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034341 | 0.034341 | 0.034341 | 0.0 | 0.57 Output | 1.4067e-05 | 1.4067e-05 | 1 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.095928 | 0.095928 | 0.095928 | 0.0 | 1.66 Other | | 0.009997 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205551 ave 205551 max 205551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205551 Ave neighs/atom = 102.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.245189514024, Press = -0.586679196462819 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 336.77891 -8492.2122 0 -8405.1915 2142.5982 23759.463 37000 334.59327 -8490.3994 0 -8403.9435 -1541.784 23823.24 Loop time of 4.94716 on 1 procs for 1000 steps with 2000 atoms Performance: 17.465 ns/day, 1.374 hours/ns, 202.136 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8334 | 4.8334 | 4.8334 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019539 | 0.019539 | 0.019539 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.072151 | 0.072151 | 0.072151 | 0.0 | 1.46 Other | | 0.02203 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206289 ave 206289 max 206289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206289 Ave neighs/atom = 103.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257590230836, Press = -4.28900264988192 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 334.59327 -8490.3994 0 -8403.9435 -1541.784 23823.24 38000 330.85357 -8489.8706 0 -8404.381 -946.75026 23809.808 Loop time of 5.88112 on 1 procs for 1000 steps with 2000 atoms Performance: 14.691 ns/day, 1.634 hours/ns, 170.036 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7533 | 5.7533 | 5.7533 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021223 | 0.021223 | 0.021223 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.080058 | 0.080058 | 0.080058 | 0.0 | 1.36 Other | | 0.02654 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205440 ave 205440 max 205440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205440 Ave neighs/atom = 102.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248420988363, Press = 2.03454556605855 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 330.85357 -8489.8706 0 -8404.381 -946.75026 23809.808 39000 338.91442 -8491.1299 0 -8403.5574 1214.7496 23778.575 Loop time of 6.95085 on 1 procs for 1000 steps with 2000 atoms Performance: 12.430 ns/day, 1.931 hours/ns, 143.867 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8061 | 6.8061 | 6.8061 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02288 | 0.02288 | 0.02288 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11107 | 0.11107 | 0.11107 | 0.0 | 1.60 Other | | 0.01083 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205623 ave 205623 max 205623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205623 Ave neighs/atom = 102.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.178383724092, Press = -1.9011556757369 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 338.91442 -8491.1299 0 -8403.5574 1214.7496 23778.575 40000 336.97118 -8492.165 0 -8405.0947 -1142.1046 23810.041 Loop time of 6.0002 on 1 procs for 1000 steps with 2000 atoms Performance: 14.400 ns/day, 1.667 hours/ns, 166.661 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8832 | 5.8832 | 5.8832 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.083598 | 0.083598 | 0.083598 | 0.0 | 1.39 Other | | 0.01067 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205983 ave 205983 max 205983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205983 Ave neighs/atom = 102.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.184670144575, Press = -1.50408137806023 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 336.97118 -8492.165 0 -8405.0947 -1142.1046 23810.041 41000 329.65555 -8492.3174 0 -8407.1374 123.59173 23787.321 Loop time of 6.77952 on 1 procs for 1000 steps with 2000 atoms Performance: 12.744 ns/day, 1.883 hours/ns, 147.503 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 | 6.6393 | 6.6393 | 6.6393 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020235 | 0.020235 | 0.020235 | 0.0 | 0.30 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.094426 | 0.094426 | 0.094426 | 0.0 | 1.39 Other | | 0.02552 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205660 ave 205660 max 205660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205660 Ave neighs/atom = 102.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.210970983191, Press = -0.864039962578512 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 329.65555 -8492.3174 0 -8407.1374 123.59173 23787.321 42000 333.52387 -8488.0444 0 -8401.8648 -733.43152 23814.508 Loop time of 6.09221 on 1 procs for 1000 steps with 2000 atoms Performance: 14.182 ns/day, 1.692 hours/ns, 164.144 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9787 | 5.9787 | 5.9787 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036679 | 0.036679 | 0.036679 | 0.0 | 0.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067053 | 0.067053 | 0.067053 | 0.0 | 1.10 Other | | 0.00975 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206051 ave 206051 max 206051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206051 Ave neighs/atom = 103.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.278858676137, Press = -2.99319622210527 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 333.52387 -8488.0444 0 -8401.8648 -733.43152 23814.508 43000 324.89093 -8490.5395 0 -8406.5906 -296.99889 23797.474 Loop time of 6.97726 on 1 procs for 1000 steps with 2000 atoms Performance: 12.383 ns/day, 1.938 hours/ns, 143.323 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7934 | 6.7934 | 6.7934 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037738 | 0.037738 | 0.037738 | 0.0 | 0.54 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13616 | 0.13616 | 0.13616 | 0.0 | 1.95 Other | | 0.009919 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205257 ave 205257 max 205257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205257 Ave neighs/atom = 102.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321144062194, Press = 1.63056859444689 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 324.89093 -8490.5395 0 -8406.5906 -296.99889 23797.474 44000 333.28637 -8491.6853 0 -8405.5671 2360.3731 23756.405 Loop time of 7.29525 on 1 procs for 1000 steps with 2000 atoms Performance: 11.843 ns/day, 2.026 hours/ns, 137.075 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1871 | 7.1871 | 7.1871 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035202 | 0.035202 | 0.035202 | 0.0 | 0.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.063278 | 0.063278 | 0.063278 | 0.0 | 0.87 Other | | 0.009658 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205823 ave 205823 max 205823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205823 Ave neighs/atom = 102.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39428188012, Press = -2.71285259937074 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 333.28637 -8491.6853 0 -8405.5671 2360.3731 23756.405 45000 344.39382 -8491.1816 0 -8402.1933 -1152.1778 23816.073 Loop time of 6.75784 on 1 procs for 1000 steps with 2000 atoms Performance: 12.785 ns/day, 1.877 hours/ns, 147.976 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6545 | 6.6545 | 6.6545 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019087 | 0.019087 | 0.019087 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.074596 | 0.074596 | 0.074596 | 0.0 | 1.10 Other | | 0.009688 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206237 ave 206237 max 206237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206237 Ave neighs/atom = 103.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407952043938, Press = -0.701993596148573 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 344.39382 -8491.1816 0 -8402.1933 -1152.1778 23816.073 46000 342.61583 -8490.5525 0 -8402.0237 1364.8687 23778.565 Loop time of 6.61005 on 1 procs for 1000 steps with 2000 atoms Performance: 13.071 ns/day, 1.836 hours/ns, 151.285 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4842 | 6.4842 | 6.4842 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020451 | 0.020451 | 0.020451 | 0.0 | 0.31 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.095262 | 0.095262 | 0.095262 | 0.0 | 1.44 Other | | 0.0101 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205587 ave 205587 max 205587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205587 Ave neighs/atom = 102.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406186185297, Press = -1.18252854559323 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 342.61583 -8490.5525 0 -8402.0237 1364.8687 23778.565 47000 332.01446 -8491.9182 0 -8406.1287 -1517.4785 23813.459 Loop time of 6.28747 on 1 procs for 1000 steps with 2000 atoms Performance: 13.742 ns/day, 1.747 hours/ns, 159.046 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1752 | 6.1752 | 6.1752 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.081568 | 0.081568 | 0.081568 | 0.0 | 1.30 Other | | 0.009955 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206059 ave 206059 max 206059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206059 Ave neighs/atom = 103.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44175874355, Press = -2.15672890989507 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 332.01446 -8491.9182 0 -8406.1287 -1517.4785 23813.459 48000 333.30925 -8490.9987 0 -8404.8746 721.24956 23783.644 Loop time of 6.71141 on 1 procs for 1000 steps with 2000 atoms Performance: 12.874 ns/day, 1.864 hours/ns, 149.000 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5146 | 6.5146 | 6.5146 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056202 | 0.056202 | 0.056202 | 0.0 | 0.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13014 | 0.13014 | 0.13014 | 0.0 | 1.94 Other | | 0.01047 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205743 ave 205743 max 205743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205743 Ave neighs/atom = 102.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.454209405373, Press = 1.80295778738868 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 333.30925 -8490.9987 0 -8404.8746 721.24956 23783.644 49000 323.28253 -8492.6695 0 -8409.1362 1440.9187 23765.334 Loop time of 5.92556 on 1 procs for 1000 steps with 2000 atoms Performance: 14.581 ns/day, 1.646 hours/ns, 168.760 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8213 | 5.8213 | 5.8213 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033946 | 0.033946 | 0.033946 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060475 | 0.060475 | 0.060475 | 0.0 | 1.02 Other | | 0.009861 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206002 ave 206002 max 206002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206002 Ave neighs/atom = 103.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402020421381, Press = -2.65670545210908 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 323.28253 -8492.6695 0 -8409.1362 1440.9187 23765.334 50000 332.30023 -8488.7876 0 -8402.9242 -616.53114 23809.692 Loop time of 5.95493 on 1 procs for 1000 steps with 2000 atoms Performance: 14.509 ns/day, 1.654 hours/ns, 167.928 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8551 | 5.8551 | 5.8551 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 0.33 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.070448 | 0.070448 | 0.070448 | 0.0 | 1.18 Other | | 0.009632 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206160 ave 206160 max 206160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206160 Ave neighs/atom = 103.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373987145894, Press = -0.284057138770038 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 332.30023 -8488.7876 0 -8402.9242 -616.53114 23809.692 51000 337.42302 -8493.3611 0 -8406.174 2170.1987 23757.51 Loop time of 5.79925 on 1 procs for 1000 steps with 2000 atoms Performance: 14.898 ns/day, 1.611 hours/ns, 172.436 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7058 | 5.7058 | 5.7058 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.063044 | 0.063044 | 0.063044 | 0.0 | 1.09 Other | | 0.009827 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205524 ave 205524 max 205524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205524 Ave neighs/atom = 102.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361711489022, Press = -1.18254466976826 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 337.42302 -8493.3611 0 -8406.174 2170.1987 23757.51 52000 332.00933 -8491.3678 0 -8405.5795 -2459.7836 23827.554 Loop time of 5.52483 on 1 procs for 1000 steps with 2000 atoms Performance: 15.638 ns/day, 1.535 hours/ns, 181.001 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4266 | 5.4266 | 5.4266 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.066756 | 0.066756 | 0.066756 | 0.0 | 1.21 Other | | 0.01009 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206381 ave 206381 max 206381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206381 Ave neighs/atom = 103.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.290059853109, Press = -1.83446671025312 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 332.00933 -8491.3678 0 -8405.5795 -2459.7836 23827.554 53000 324.02333 -8491.062 0 -8407.3373 854.65345 23781.347 Loop time of 5.3341 on 1 procs for 1000 steps with 2000 atoms Performance: 16.198 ns/day, 1.482 hours/ns, 187.473 timesteps/s 83.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2399 | 5.2399 | 5.2399 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 0.39 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.063178 | 0.063178 | 0.063178 | 0.0 | 1.18 Other | | 0.009985 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205034 ave 205034 max 205034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205034 Ave neighs/atom = 102.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296826281737, Press = 0.602567183228458 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 324.02333 -8491.062 0 -8407.3373 854.65345 23781.347 54000 332.51032 -8488.1085 0 -8402.1908 1395.9327 23781.808 Loop time of 5.346 on 1 procs for 1000 steps with 2000 atoms Performance: 16.162 ns/day, 1.485 hours/ns, 187.056 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.236 | 5.236 | 5.236 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.081269 | 0.081269 | 0.081269 | 0.0 | 1.52 Other | | 0.009422 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205936 ave 205936 max 205936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205936 Ave neighs/atom = 102.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331012914798, Press = -1.87131882078061 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 332.51032 -8488.1085 0 -8402.1908 1395.9327 23781.808 55000 329.36848 -8491.9204 0 -8406.8145 -1501.3008 23818.916 Loop time of 6.86838 on 1 procs for 1000 steps with 2000 atoms Performance: 12.579 ns/day, 1.908 hours/ns, 145.595 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7233 | 6.7233 | 6.7233 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11018 | 0.11018 | 0.11018 | 0.0 | 1.60 Other | | 0.009623 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205776 ave 205776 max 205776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205776 Ave neighs/atom = 102.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397055348486, Press = -0.431114408344334 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 329.36848 -8491.9204 0 -8406.8145 -1501.3008 23818.916 56000 341.46313 -8488.7015 0 -8400.4705 3155.8569 23758.553 Loop time of 5.89593 on 1 procs for 1000 steps with 2000 atoms Performance: 14.654 ns/day, 1.638 hours/ns, 169.609 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7411 | 5.7411 | 5.7411 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12519 | 0.12519 | 0.12519 | 0.0 | 2.12 Other | | 0.009933 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205763 ave 205763 max 205763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205763 Ave neighs/atom = 102.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421391642692, Press = -0.794276886439974 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 341.46313 -8488.7015 0 -8400.4705 3155.8569 23758.553 57000 329.23048 -8491.8467 0 -8406.7765 -4505.8145 23858.98 Loop time of 6.04525 on 1 procs for 1000 steps with 2000 atoms Performance: 14.292 ns/day, 1.679 hours/ns, 165.419 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9396 | 5.9396 | 5.9396 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020148 | 0.020148 | 0.020148 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.075309 | 0.075309 | 0.075309 | 0.0 | 1.25 Other | | 0.01018 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206291 ave 206291 max 206291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206291 Ave neighs/atom = 103.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4606334041, Press = -2.6670219509837 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 329.23048 -8491.8467 0 -8406.7765 -4505.8145 23858.98 58000 335.23334 -8489.8861 0 -8403.2648 716.82689 23788.104 Loop time of 6.13177 on 1 procs for 1000 steps with 2000 atoms Performance: 14.091 ns/day, 1.703 hours/ns, 163.085 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0269 | 6.0269 | 6.0269 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020105 | 0.020105 | 0.020105 | 0.0 | 0.33 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.074785 | 0.074785 | 0.074785 | 0.0 | 1.22 Other | | 0.009968 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204890 ave 204890 max 204890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204890 Ave neighs/atom = 102.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498270850479, Press = 0.508353757513196 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 335.23334 -8489.8861 0 -8403.2648 716.82689 23788.104 59000 332.62182 -8491.0228 0 -8405.0763 119.7874 23795.697 Loop time of 6.41811 on 1 procs for 1000 steps with 2000 atoms Performance: 13.462 ns/day, 1.783 hours/ns, 155.809 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3084 | 6.3084 | 6.3084 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 0.32 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.079194 | 0.079194 | 0.079194 | 0.0 | 1.23 Other | | 0.01008 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205820 ave 205820 max 205820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205820 Ave neighs/atom = 102.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.48667481999, Press = -1.58696814659449 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 332.62182 -8491.0228 0 -8405.0763 119.7874 23795.697 60000 340.93023 -8490.502 0 -8402.4087 -693.49248 23808.275 Loop time of 6.84268 on 1 procs for 1000 steps with 2000 atoms Performance: 12.627 ns/day, 1.901 hours/ns, 146.142 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6808 | 6.6808 | 6.6808 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047214 | 0.047214 | 0.047214 | 0.0 | 0.69 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10428 | 0.10428 | 0.10428 | 0.0 | 1.52 Other | | 0.01034 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206143 ave 206143 max 206143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206143 Ave neighs/atom = 103.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.515142339364, Press = 0.116408427549644 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 340.93023 -8490.502 0 -8402.4087 -693.49248 23808.275 61000 344.87328 -8492.5364 0 -8403.4242 2623.8298 23752.746 Loop time of 6.37707 on 1 procs for 1000 steps with 2000 atoms Performance: 13.549 ns/day, 1.771 hours/ns, 156.812 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2342 | 6.2342 | 6.2342 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031733 | 0.031733 | 0.031733 | 0.0 | 0.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.096925 | 0.096925 | 0.096925 | 0.0 | 1.52 Other | | 0.01417 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205601 ave 205601 max 205601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205601 Ave neighs/atom = 102.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513299590599, Press = -1.81758650523407 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 344.87328 -8492.5364 0 -8403.4242 2623.8298 23752.746 62000 315.79293 -8492.1235 0 -8410.5254 -4881.3138 23858.659 Loop time of 7.24084 on 1 procs for 1000 steps with 2000 atoms Performance: 11.932 ns/day, 2.011 hours/ns, 138.105 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 | 7.0646 | 7.0646 | 7.0646 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087308 | 0.087308 | 0.087308 | 0.0 | 1.21 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.079085 | 0.079085 | 0.079085 | 0.0 | 1.09 Other | | 0.009818 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206530 ave 206530 max 206530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206530 Ave neighs/atom = 103.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46129295333, Press = -0.567447125015068 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 315.79293 -8492.1235 0 -8410.5254 -4881.3138 23858.659 63000 337.02514 -8489.7171 0 -8402.6328 885.88958 23783.112 Loop time of 7.11946 on 1 procs for 1000 steps with 2000 atoms Performance: 12.136 ns/day, 1.978 hours/ns, 140.460 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9518 | 6.9518 | 6.9518 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13236 | 0.13236 | 0.13236 | 0.0 | 1.86 Other | | 0.01015 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204574 ave 204574 max 204574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204574 Ave neighs/atom = 102.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442597277536, Press = -0.235968405038197 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 337.02514 -8489.7171 0 -8402.6328 885.88958 23783.112 64000 327.94745 -8492.6206 0 -8407.882 -749.85233 23804.279 Loop time of 6.05514 on 1 procs for 1000 steps with 2000 atoms Performance: 14.269 ns/day, 1.682 hours/ns, 165.149 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9325 | 5.9325 | 5.9325 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 0.33 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.085352 | 0.085352 | 0.085352 | 0.0 | 1.41 Other | | 0.01732 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205974 ave 205974 max 205974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205974 Ave neighs/atom = 102.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419590758633, Press = -0.944491307135265 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 327.94745 -8492.6206 0 -8407.882 -749.85233 23804.279 65000 331.75641 -8491.0275 0 -8405.3046 670.21334 23785.81 Loop time of 6.3461 on 1 procs for 1000 steps with 2000 atoms Performance: 13.615 ns/day, 1.763 hours/ns, 157.577 timesteps/s 70.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2403 | 6.2403 | 6.2403 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032075 | 0.032075 | 0.032075 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.06352 | 0.06352 | 0.06352 | 0.0 | 1.00 Other | | 0.01015 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205627 ave 205627 max 205627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205627 Ave neighs/atom = 102.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402629702182, Press = 0.181348079088911 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 331.75641 -8491.0275 0 -8405.3046 670.21334 23785.81 66000 326.77704 -8493.5122 0 -8409.0759 1515.6345 23770.746 Loop time of 6.68323 on 1 procs for 1000 steps with 2000 atoms Performance: 12.928 ns/day, 1.856 hours/ns, 149.628 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 | 6.5587 | 6.5587 | 6.5587 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044939 | 0.044939 | 0.044939 | 0.0 | 0.67 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.070109 | 0.070109 | 0.070109 | 0.0 | 1.05 Other | | 0.009501 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206046 ave 206046 max 206046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206046 Ave neighs/atom = 103.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342013891064, Press = -2.13838572463607 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 326.77704 -8493.5122 0 -8409.0759 1515.6345 23770.746 67000 334.24381 -8491.7981 0 -8405.4325 -3154.2967 23843.501 Loop time of 5.76021 on 1 procs for 1000 steps with 2000 atoms Performance: 14.999 ns/day, 1.600 hours/ns, 173.605 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.66 | 5.66 | 5.66 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071509 | 0.071509 | 0.071509 | 0.0 | 1.24 Other | | 0.009628 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206177 ave 206177 max 206177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206177 Ave neighs/atom = 103.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321881128515, Press = 0.304358791297418 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 334.24381 -8491.7981 0 -8405.4325 -3154.2967 23843.501 68000 333.71803 -8493.0816 0 -8406.8518 1467.1364 23767.272 Loop time of 7.15677 on 1 procs for 1000 steps with 2000 atoms Performance: 12.072 ns/day, 1.988 hours/ns, 139.728 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0142 | 7.0142 | 7.0142 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034034 | 0.034034 | 0.034034 | 0.0 | 0.48 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.098417 | 0.098417 | 0.098417 | 0.0 | 1.38 Other | | 0.01008 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205408 ave 205408 max 205408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205408 Ave neighs/atom = 102.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284703754067, Press = -0.67497289500821 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 333.71803 -8493.0816 0 -8406.8518 1467.1364 23767.272 69000 324.58842 -8491.2644 0 -8407.3936 -1459.7408 23813.321 Loop time of 5.66598 on 1 procs for 1000 steps with 2000 atoms Performance: 15.249 ns/day, 1.574 hours/ns, 176.492 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5262 | 5.5262 | 5.5262 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030434 | 0.030434 | 0.030434 | 0.0 | 0.54 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.099624 | 0.099624 | 0.099624 | 0.0 | 1.76 Other | | 0.009685 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 Neighs: 206971 ave 206971 max 206971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206971 Ave neighs/atom = 103.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869670419759, Press = -0.295167792528211 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 298.53949 -8502.6609 0 -8425.521 -338.56176 23765.658 70000 292.71402 -8502.2461 0 -8426.6114 -939.2928 23772.623 Loop time of 6.31039 on 1 procs for 1000 steps with 2000 atoms Performance: 13.692 ns/day, 1.753 hours/ns, 158.469 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1889 | 6.1889 | 6.1889 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.071636 | 0.071636 | 0.071636 | 0.0 | 1.14 Other | | 0.02693 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206700 ave 206700 max 206700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206700 Ave neighs/atom = 103.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900182889384, Press = 0.469148635360748 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 292.71402 -8502.2461 0 -8426.6114 -939.2928 23772.623 71000 279.99716 -8502.2421 0 -8429.8933 334.29488 23752.237 Loop time of 6.87564 on 1 procs for 1000 steps with 2000 atoms Performance: 12.566 ns/day, 1.910 hours/ns, 145.441 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7622 | 6.7622 | 6.7622 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025443 | 0.025443 | 0.025443 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.077892 | 0.077892 | 0.077892 | 0.0 | 1.13 Other | | 0.01009 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206963 ave 206963 max 206963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206963 Ave neighs/atom = 103.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8939023713, Press = 0.513163889827494 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 279.99716 -8502.2421 0 -8429.8933 334.29488 23752.237 72000 291.25136 -8500.7949 0 -8425.5382 321.10798 23756.778 Loop time of 5.82939 on 1 procs for 1000 steps with 2000 atoms Performance: 14.821 ns/day, 1.619 hours/ns, 171.544 timesteps/s 80.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.713 | 5.713 | 5.713 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036387 | 0.036387 | 0.036387 | 0.0 | 0.62 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.070251 | 0.070251 | 0.070251 | 0.0 | 1.21 Other | | 0.009741 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207066 ave 207066 max 207066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207066 Ave neighs/atom = 103.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90060475117, Press = -0.581210304222987 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 291.25136 -8500.7949 0 -8425.5382 321.10798 23756.778 73000 298.696 -8505.2456 0 -8428.0652 948.72651 23743.115 Loop time of 5.18375 on 1 procs for 1000 steps with 2000 atoms Performance: 16.667 ns/day, 1.440 hours/ns, 192.911 timesteps/s 91.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.062 | 5.062 | 5.062 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.091176 | 0.091176 | 0.091176 | 0.0 | 1.76 Other | | 0.009868 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206943 ave 206943 max 206943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206943 Ave neighs/atom = 103.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897619476701, Press = -0.748113784526042 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 298.696 -8505.2456 0 -8428.0652 948.72651 23743.115 74000 295.07263 -8501.2101 0 -8424.9659 1534.2872 23745.532 Loop time of 6.2812 on 1 procs for 1000 steps with 2000 atoms Performance: 13.755 ns/day, 1.745 hours/ns, 159.205 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1276 | 6.1276 | 6.1276 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11146 | 0.11146 | 0.11146 | 0.0 | 1.77 Other | | 0.02068 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207689 ave 207689 max 207689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207689 Ave neighs/atom = 103.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.948443261392, Press = -0.207540934199287 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 295.07263 -8501.2101 0 -8424.9659 1534.2872 23745.532 75000 285.81088 -8502.4182 0 -8428.5672 1987.1354 23731.44 Loop time of 5.73646 on 1 procs for 1000 steps with 2000 atoms Performance: 15.062 ns/day, 1.593 hours/ns, 174.323 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5955 | 5.5955 | 5.5955 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018997 | 0.018997 | 0.018997 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10364 | 0.10364 | 0.10364 | 0.0 | 1.81 Other | | 0.01834 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207409 ave 207409 max 207409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207409 Ave neighs/atom = 103.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947264346463, Press = 0.0617959366572548 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 285.81088 -8502.4182 0 -8428.5672 1987.1354 23731.44 76000 298.52351 -8504.7183 0 -8427.5825 558.58646 23747.025 Loop time of 5.38099 on 1 procs for 1000 steps with 2000 atoms Performance: 16.057 ns/day, 1.495 hours/ns, 185.839 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2552 | 5.2552 | 5.2552 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020779 | 0.020779 | 0.020779 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.095078 | 0.095078 | 0.095078 | 0.0 | 1.77 Other | | 0.009937 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207506 ave 207506 max 207506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207506 Ave neighs/atom = 103.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942189442613, Press = -0.706237605857714 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 298.52351 -8504.7183 0 -8427.5825 558.58646 23747.025 77000 290.0227 -8501.8378 0 -8426.8985 911.09081 23748.249 Loop time of 5.75064 on 1 procs for 1000 steps with 2000 atoms Performance: 15.024 ns/day, 1.597 hours/ns, 173.894 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6413 | 5.6413 | 5.6413 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.078485 | 0.078485 | 0.078485 | 0.0 | 1.36 Other | | 0.009913 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207451 ave 207451 max 207451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207451 Ave neighs/atom = 103.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905680965389, Press = -1.0636503357868 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 290.0227 -8501.8378 0 -8426.8985 911.09081 23748.249 78000 288.91235 -8503.3731 0 -8428.7207 -270.33894 23758.939 Loop time of 5.37179 on 1 procs for 1000 steps with 2000 atoms Performance: 16.084 ns/day, 1.492 hours/ns, 186.158 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.242 | 5.242 | 5.242 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019813 | 0.019813 | 0.019813 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10026 | 0.10026 | 0.10026 | 0.0 | 1.87 Other | | 0.009722 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207052 ave 207052 max 207052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207052 Ave neighs/atom = 103.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902146183271, Press = -1.27943484931589 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 288.91235 -8503.3731 0 -8428.7207 -270.33894 23758.939 79000 294.09105 -8502.0563 0 -8426.0658 -195.29473 23768.561 Loop time of 5.97436 on 1 procs for 1000 steps with 2000 atoms Performance: 14.462 ns/day, 1.660 hours/ns, 167.382 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8637 | 5.8637 | 5.8637 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.08123 | 0.08123 | 0.08123 | 0.0 | 1.36 Other | | 0.009733 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207183 ave 207183 max 207183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207183 Ave neighs/atom = 103.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897450586713, Press = -1.81914025898352 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 294.09105 -8502.0563 0 -8426.0658 -195.29473 23768.561 80000 291.63939 -8503.1476 0 -8427.7906 -1146.3885 23778.121 Loop time of 5.14543 on 1 procs for 1000 steps with 2000 atoms Performance: 16.792 ns/day, 1.429 hours/ns, 194.347 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0492 | 5.0492 | 5.0492 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065515 | 0.065515 | 0.065515 | 0.0 | 1.27 Other | | 0.009952 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206866 ave 206866 max 206866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206866 Ave neighs/atom = 103.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911056469963, Press = -2.001431226033 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 291.63939 -8503.1476 0 -8427.7906 -1146.3885 23778.121 81000 292.16462 -8500.5003 0 -8425.0075 -1459.5543 23790.345 Loop time of 6.03007 on 1 procs for 1000 steps with 2000 atoms Performance: 14.328 ns/day, 1.675 hours/ns, 165.836 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9243 | 5.9243 | 5.9243 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036309 | 0.036309 | 0.036309 | 0.0 | 0.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059909 | 0.059909 | 0.059909 | 0.0 | 0.99 Other | | 0.009497 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207077 ave 207077 max 207077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207077 Ave neighs/atom = 103.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925321830239, Press = -2.04332361545274 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 292.16462 -8500.5003 0 -8425.0075 -1459.5543 23790.345 82000 290.34942 -8501.128 0 -8426.1043 -1152.9881 23783.081 Loop time of 4.81742 on 1 procs for 1000 steps with 2000 atoms Performance: 17.935 ns/day, 1.338 hours/ns, 207.580 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7298 | 4.7298 | 4.7298 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059516 | 0.059516 | 0.059516 | 0.0 | 1.24 Other | | 0.009523 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206525 ave 206525 max 206525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206525 Ave neighs/atom = 103.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933482555056, Press = -1.74128975390883 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 290.34942 -8501.128 0 -8426.1043 -1152.9881 23783.081 83000 288.5105 -8503.9884 0 -8429.4399 -1515.4734 23777.109 Loop time of 5.90345 on 1 procs for 1000 steps with 2000 atoms Performance: 14.636 ns/day, 1.640 hours/ns, 169.392 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.808 | 5.808 | 5.808 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020279 | 0.020279 | 0.020279 | 0.0 | 0.34 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.065571 | 0.065571 | 0.065571 | 0.0 | 1.11 Other | | 0.009633 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206882 ave 206882 max 206882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206882 Ave neighs/atom = 103.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.964558397602, Press = -1.33761548282206 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 288.5105 -8503.9884 0 -8429.4399 -1515.4734 23777.109 84000 289.82405 -8501.3969 0 -8426.509 -656.36364 23772.826 Loop time of 5.31071 on 1 procs for 1000 steps with 2000 atoms Performance: 16.269 ns/day, 1.475 hours/ns, 188.299 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1978 | 5.1978 | 5.1978 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036644 | 0.036644 | 0.036644 | 0.0 | 0.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.066624 | 0.066624 | 0.066624 | 0.0 | 1.25 Other | | 0.009678 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206944 ave 206944 max 206944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206944 Ave neighs/atom = 103.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94013062947, Press = -1.32061092860762 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 289.82405 -8501.3969 0 -8426.509 -656.36364 23772.826 85000 289.8072 -8504.6885 0 -8429.8049 -636.47794 23764.534 Loop time of 5.5567 on 1 procs for 1000 steps with 2000 atoms Performance: 15.549 ns/day, 1.544 hours/ns, 179.963 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4296 | 5.4296 | 5.4296 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 0.35 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.086256 | 0.086256 | 0.086256 | 0.0 | 1.55 Other | | 0.02164 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206684 ave 206684 max 206684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206684 Ave neighs/atom = 103.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928024061495, Press = -1.17120714187009 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 289.8072 -8504.6885 0 -8429.8049 -636.47794 23764.534 86000 290.15981 -8501.5636 0 -8426.5889 749.02423 23753.682 Loop time of 5.30213 on 1 procs for 1000 steps with 2000 atoms Performance: 16.295 ns/day, 1.473 hours/ns, 188.604 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2021 | 5.2021 | 5.2021 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019149 | 0.019149 | 0.019149 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.071295 | 0.071295 | 0.071295 | 0.0 | 1.34 Other | | 0.009552 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207043 ave 207043 max 207043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207043 Ave neighs/atom = 103.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899498337779, Press = -1.04609744816451 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 290.15981 -8501.5636 0 -8426.5889 749.02423 23753.682 87000 294.52418 -8503.0992 0 -8426.9968 946.85326 23747.747 Loop time of 5.96464 on 1 procs for 1000 steps with 2000 atoms Performance: 14.485 ns/day, 1.657 hours/ns, 167.655 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8488 | 5.8488 | 5.8488 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.083612 | 0.083612 | 0.083612 | 0.0 | 1.40 Other | | 0.01021 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207188 ave 207188 max 207188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207188 Ave neighs/atom = 103.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908965350058, Press = -0.954414669903002 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 294.52418 -8503.0992 0 -8426.9968 946.85326 23747.747 88000 297.6257 -8501.0365 0 -8424.1327 996.87988 23753.944 Loop time of 6.06148 on 1 procs for 1000 steps with 2000 atoms Performance: 14.254 ns/day, 1.684 hours/ns, 164.976 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9205 | 5.9205 | 5.9205 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020418 | 0.020418 | 0.020418 | 0.0 | 0.34 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11039 | 0.11039 | 0.11039 | 0.0 | 1.82 Other | | 0.0101 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207239 ave 207239 max 207239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207239 Ave neighs/atom = 103.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919153727877, Press = -0.985645290208004 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 297.6257 -8501.0365 0 -8424.1327 996.87988 23753.944 89000 293.03809 -8502.1744 0 -8426.456 656.08217 23755.487 Loop time of 4.68585 on 1 procs for 1000 steps with 2000 atoms Performance: 18.438 ns/day, 1.302 hours/ns, 213.408 timesteps/s 90.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5985 | 4.5985 | 4.5985 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 0.40 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059306 | 0.059306 | 0.059306 | 0.0 | 1.27 Other | | 0.009449 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207434 ave 207434 max 207434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207434 Ave neighs/atom = 103.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926565877088, Press = -1.15687350462019 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 293.03809 -8502.1744 0 -8426.456 656.08217 23755.487 90000 291.20326 -8500.1131 0 -8424.8688 19.954116 23768.043 Loop time of 4.15399 on 1 procs for 1000 steps with 2000 atoms Performance: 20.799 ns/day, 1.154 hours/ns, 240.732 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0685 | 4.0685 | 4.0685 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.057673 | 0.057673 | 0.057673 | 0.0 | 1.39 Other | | 0.009439 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207066 ave 207066 max 207066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207066 Ave neighs/atom = 103.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965221779871, Press = -1.46065147908281 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 291.20326 -8500.1131 0 -8424.8688 19.954116 23768.043 91000 294.06845 -8501.5199 0 -8425.5352 -1004.6949 23781.002 Loop time of 4.07843 on 1 procs for 1000 steps with 2000 atoms Performance: 21.185 ns/day, 1.133 hours/ns, 245.192 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9945 | 3.9945 | 3.9945 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 0.44 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.056342 | 0.056342 | 0.056342 | 0.0 | 1.38 Other | | 0.009437 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206535 ave 206535 max 206535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206535 Ave neighs/atom = 103.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949341988127, Press = -1.57112585272535 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 294.06845 -8501.5199 0 -8425.5352 -1004.6949 23781.002 92000 295.4396 -8500.9344 0 -8424.5954 -1676.611 23790.79 Loop time of 4.17726 on 1 procs for 1000 steps with 2000 atoms Performance: 20.683 ns/day, 1.160 hours/ns, 239.391 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0908 | 4.0908 | 4.0908 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058432 | 0.058432 | 0.058432 | 0.0 | 1.40 Other | | 0.009591 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206834 ave 206834 max 206834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206834 Ave neighs/atom = 103.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947905763093, Press = -1.53240692768841 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 295.4396 -8500.9344 0 -8424.5954 -1676.611 23790.79 93000 294.32029 -8501.9045 0 -8425.8547 -1915.8223 23792.361 Loop time of 4.15456 on 1 procs for 1000 steps with 2000 atoms Performance: 20.796 ns/day, 1.154 hours/ns, 240.699 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0692 | 4.0692 | 4.0692 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01836 | 0.01836 | 0.01836 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057475 | 0.057475 | 0.057475 | 0.0 | 1.38 Other | | 0.00955 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206943 ave 206943 max 206943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206943 Ave neighs/atom = 103.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953280251032, Press = -1.42377732418881 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 294.32029 -8501.9045 0 -8425.8547 -1915.8223 23792.361 94000 293.94157 -8502.7473 0 -8426.7955 -2806.6593 23801.798 Loop time of 4.14211 on 1 procs for 1000 steps with 2000 atoms Performance: 20.859 ns/day, 1.151 hours/ns, 241.423 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0572 | 4.0572 | 4.0572 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.05751 | 0.05751 | 0.05751 | 0.0 | 1.39 Other | | 0.009285 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206726 ave 206726 max 206726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206726 Ave neighs/atom = 103.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.98540697624, Press = -1.58723097682655 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 293.94157 -8502.7473 0 -8426.7955 -2806.6593 23801.798 95000 298.08048 -8501.1577 0 -8424.1364 -3158.1452 23810.995 Loop time of 4.11722 on 1 procs for 1000 steps with 2000 atoms Performance: 20.985 ns/day, 1.144 hours/ns, 242.882 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0321 | 4.0321 | 4.0321 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057415 | 0.057415 | 0.057415 | 0.0 | 1.39 Other | | 0.009448 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206489 ave 206489 max 206489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206489 Ave neighs/atom = 103.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.988277755367, Press = -1.58118192037658 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 298.08048 -8501.1577 0 -8424.1364 -3158.1452 23810.995 96000 288.86221 -8503.1013 0 -8428.4619 -1487.4142 23780.348 Loop time of 4.88066 on 1 procs for 1000 steps with 2000 atoms Performance: 17.703 ns/day, 1.356 hours/ns, 204.890 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.792 | 4.792 | 4.792 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059906 | 0.059906 | 0.059906 | 0.0 | 1.23 Other | | 0.009607 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206052 ave 206052 max 206052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206052 Ave neighs/atom = 103.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995760200689, Press = -1.17589438074251 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 288.86221 -8503.1013 0 -8428.4619 -1487.4142 23780.348 97000 287.25785 -8502.5976 0 -8428.3728 -960.14967 23773.446 Loop time of 4.67126 on 1 procs for 1000 steps with 2000 atoms Performance: 18.496 ns/day, 1.298 hours/ns, 214.075 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5725 | 4.5725 | 4.5725 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.061598 | 0.061598 | 0.061598 | 0.0 | 1.32 Other | | 0.01765 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206965 ave 206965 max 206965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206965 Ave neighs/atom = 103.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.002731520775, Press = -1.2281862637781 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 287.25785 -8502.5976 0 -8428.3728 -960.14967 23773.446 98000 290.71551 -8505.225 0 -8430.1067 -1296.847 23771.728 Loop time of 4.87241 on 1 procs for 1000 steps with 2000 atoms Performance: 17.732 ns/day, 1.353 hours/ns, 205.237 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7754 | 4.7754 | 4.7754 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066213 | 0.066213 | 0.066213 | 0.0 | 1.36 Other | | 0.01011 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207071 ave 207071 max 207071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207071 Ave neighs/atom = 103.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990125203325, Press = -1.19193165341065 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 290.71551 -8505.225 0 -8430.1067 -1296.847 23771.728 99000 293.05258 -8501.5957 0 -8425.8736 -2080.6856 23793.532 Loop time of 4.77704 on 1 procs for 1000 steps with 2000 atoms Performance: 18.087 ns/day, 1.327 hours/ns, 209.335 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6812 | 4.6812 | 4.6812 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025026 | 0.025026 | 0.025026 | 0.0 | 0.52 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.061319 | 0.061319 | 0.061319 | 0.0 | 1.28 Other | | 0.009452 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207296 ave 207296 max 207296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207296 Ave neighs/atom = 103.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95613197492, Press = -1.40044365937832 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 293.05258 -8501.5957 0 -8425.8736 -2080.6856 23793.532 100000 288.66959 -8505.656 0 -8431.0664 -2720.5937 23795.254 Loop time of 4.85405 on 1 procs for 1000 steps with 2000 atoms Performance: 17.800 ns/day, 1.348 hours/ns, 206.013 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7676 | 4.7676 | 4.7676 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018463 | 0.018463 | 0.018463 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.058552 | 0.058552 | 0.058552 | 0.0 | 1.21 Other | | 0.009418 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206507 ave 206507 max 206507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206507 Ave neighs/atom = 103.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947099467583, Press = -1.38457566872773 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 288.66959 -8505.656 0 -8431.0664 -2720.5937 23795.254 101000 290.81475 -8501.1671 0 -8426.0231 -2630.2636 23802.927 Loop time of 4.71668 on 1 procs for 1000 steps with 2000 atoms Performance: 18.318 ns/day, 1.310 hours/ns, 212.014 timesteps/s 96.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6216 | 4.6216 | 4.6216 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.064679 | 0.064679 | 0.064679 | 0.0 | 1.37 Other | | 0.009917 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206927 ave 206927 max 206927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206927 Ave neighs/atom = 103.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926883718618, Press = -1.35486880506577 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 290.81475 -8501.1671 0 -8426.0231 -2630.2636 23802.927 102000 281.5065 -8502.0752 0 -8429.3364 -1772.8583 23784.791 Loop time of 4.6939 on 1 procs for 1000 steps with 2000 atoms Performance: 18.407 ns/day, 1.304 hours/ns, 213.042 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5968 | 4.5968 | 4.5968 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066152 | 0.066152 | 0.066152 | 0.0 | 1.41 Other | | 0.01001 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206516 ave 206516 max 206516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206516 Ave neighs/atom = 103.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903166103626, Press = -1.31849556703764 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 281.5065 -8502.0752 0 -8429.3364 -1772.8583 23784.791 103000 288.45917 -8503.5208 0 -8428.9855 -863.8738 23768.885 Loop time of 4.6562 on 1 procs for 1000 steps with 2000 atoms Performance: 18.556 ns/day, 1.293 hours/ns, 214.767 timesteps/s 95.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5575 | 4.5575 | 4.5575 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027144 | 0.027144 | 0.027144 | 0.0 | 0.58 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.061774 | 0.061774 | 0.061774 | 0.0 | 1.33 Other | | 0.009807 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206790 ave 206790 max 206790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206790 Ave neighs/atom = 103.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902018474338, Press = -1.13455143242498 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 288.45917 -8503.5208 0 -8428.9855 -863.8738 23768.885 104000 292.87684 -8502.1549 0 -8426.4781 -341.3302 23767.667 Loop time of 4.46917 on 1 procs for 1000 steps with 2000 atoms Performance: 19.332 ns/day, 1.241 hours/ns, 223.755 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3799 | 4.3799 | 4.3799 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019014 | 0.019014 | 0.019014 | 0.0 | 0.43 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060665 | 0.060665 | 0.060665 | 0.0 | 1.36 Other | | 0.009533 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207247 ave 207247 max 207247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207247 Ave neighs/atom = 103.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902570318951, Press = -1.0356880576773 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 292.87684 -8502.1549 0 -8426.4781 -341.3302 23767.667 105000 291.41248 -8504.0417 0 -8428.7433 -1159.9822 23772.185 Loop time of 4.62131 on 1 procs for 1000 steps with 2000 atoms Performance: 18.696 ns/day, 1.284 hours/ns, 216.389 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5264 | 4.5264 | 4.5264 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020394 | 0.020394 | 0.020394 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.06476 | 0.06476 | 0.06476 | 0.0 | 1.40 Other | | 0.009766 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207127 ave 207127 max 207127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207127 Ave neighs/atom = 103.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892185141384, Press = -0.990117161118473 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 291.41248 -8504.0417 0 -8428.7433 -1159.9822 23772.185 106000 294.04259 -8502.4632 0 -8426.4853 -2323.609 23794.718 Loop time of 5.01621 on 1 procs for 1000 steps with 2000 atoms Performance: 17.224 ns/day, 1.393 hours/ns, 199.354 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9198 | 4.9198 | 4.9198 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.065687 | 0.065687 | 0.065687 | 0.0 | 1.31 Other | | 0.009975 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207065 ave 207065 max 207065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207065 Ave neighs/atom = 103.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893339172934, Press = -1.12394642477967 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 294.04259 -8502.4632 0 -8426.4853 -2323.609 23794.718 107000 288.71134 -8503.6009 0 -8429.0005 -2886.4191 23803.093 Loop time of 4.5972 on 1 procs for 1000 steps with 2000 atoms Performance: 18.794 ns/day, 1.277 hours/ns, 217.524 timesteps/s 94.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5074 | 4.5074 | 4.5074 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.060838 | 0.060838 | 0.060838 | 0.0 | 1.32 Other | | 0.009455 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206767 ave 206767 max 206767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206767 Ave neighs/atom = 103.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880635890489, Press = -0.889063630689384 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 288.71134 -8503.6009 0 -8429.0005 -2886.4191 23803.093 108000 289.26854 -8501.7924 0 -8427.048 -2062.7156 23793.758 Loop time of 4.75652 on 1 procs for 1000 steps with 2000 atoms Performance: 18.165 ns/day, 1.321 hours/ns, 210.238 timesteps/s 93.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6653 | 4.6653 | 4.6653 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019562 | 0.019562 | 0.019562 | 0.0 | 0.41 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.062113 | 0.062113 | 0.062113 | 0.0 | 1.31 Other | | 0.009564 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206775 ave 206775 max 206775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206775 Ave neighs/atom = 103.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874013275856, Press = -0.917477710885096 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 289.26854 -8501.7924 0 -8427.048 -2062.7156 23793.758 109000 294.90229 -8502.6202 0 -8426.4201 -2234.4326 23797.429 Loop time of 4.71335 on 1 procs for 1000 steps with 2000 atoms Performance: 18.331 ns/day, 1.309 hours/ns, 212.163 timesteps/s 94.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5954 | 4.5954 | 4.5954 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025045 | 0.025045 | 0.025045 | 0.0 | 0.53 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.083111 | 0.083111 | 0.083111 | 0.0 | 1.76 Other | | 0.00978 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206713 ave 206713 max 206713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206713 Ave neighs/atom = 103.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849036492514, Press = -0.883948241242325 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 294.90229 -8502.6202 0 -8426.4201 -2234.4326 23797.429 110000 292.65631 -8505.437 0 -8429.8172 -1302.5954 23771.149 Loop time of 4.67114 on 1 procs for 1000 steps with 2000 atoms Performance: 18.497 ns/day, 1.298 hours/ns, 214.080 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5734 | 4.5734 | 4.5734 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.069049 | 0.069049 | 0.069049 | 0.0 | 1.48 Other | | 0.009375 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206931 ave 206931 max 206931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206931 Ave neighs/atom = 103.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840688039163, Press = -1.00856478775082 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 292.65631 -8505.437 0 -8429.8172 -1302.5954 23771.149 111000 296.24225 -8502.2585 0 -8425.7122 -694.01777 23773.021 Loop time of 4.36164 on 1 procs for 1000 steps with 2000 atoms Performance: 19.809 ns/day, 1.212 hours/ns, 229.272 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2715 | 4.2715 | 4.2715 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 0.44 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.06149 | 0.06149 | 0.06149 | 0.0 | 1.41 Other | | 0.009463 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207278 ave 207278 max 207278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207278 Ave neighs/atom = 103.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848395461138, Press = -0.981914279978334 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 296.24225 -8502.2585 0 -8425.7122 -694.01777 23773.021 112000 295.46788 -8500.8757 0 -8424.5295 -889.61105 23781.024 Loop time of 4.3758 on 1 procs for 1000 steps with 2000 atoms Performance: 19.745 ns/day, 1.216 hours/ns, 228.529 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2853 | 4.2853 | 4.2853 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.061735 | 0.061735 | 0.061735 | 0.0 | 1.41 Other | | 0.009559 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207015 ave 207015 max 207015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207015 Ave neighs/atom = 103.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859866671821, Press = -1.02971881934332 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 295.46788 -8500.8757 0 -8424.5295 -889.61105 23781.024 113000 295.19357 -8504.5411 0 -8428.2657 -1605.4754 23783.466 Loop time of 4.56109 on 1 procs for 1000 steps with 2000 atoms Performance: 18.943 ns/day, 1.267 hours/ns, 219.246 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4629 | 4.4629 | 4.4629 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028134 | 0.028134 | 0.028134 | 0.0 | 0.62 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.060369 | 0.060369 | 0.060369 | 0.0 | 1.32 Other | | 0.00964 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206669 ave 206669 max 206669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206669 Ave neighs/atom = 103.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885867913958, Press = -0.845263169063025 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 295.19357 -8504.5411 0 -8428.2657 -1605.4754 23783.466 114000 297.59299 -8502.4684 0 -8425.573 -2134.4106 23794.87 Loop time of 4.34576 on 1 procs for 1000 steps with 2000 atoms Performance: 19.881 ns/day, 1.207 hours/ns, 230.109 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2568 | 4.2568 | 4.2568 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060254 | 0.060254 | 0.060254 | 0.0 | 1.39 Other | | 0.009418 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207164 ave 207164 max 207164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207164 Ave neighs/atom = 103.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90789535042, Press = -0.780005996845013 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 297.59299 -8502.4684 0 -8425.573 -2134.4106 23794.87 115000 288.43274 -8503.9466 0 -8429.4182 -1775.3219 23782.557 Loop time of 4.6931 on 1 procs for 1000 steps with 2000 atoms Performance: 18.410 ns/day, 1.304 hours/ns, 213.079 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5966 | 4.5966 | 4.5966 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020865 | 0.020865 | 0.020865 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.065839 | 0.065839 | 0.065839 | 0.0 | 1.40 Other | | 0.009811 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206759 ave 206759 max 206759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206759 Ave neighs/atom = 103.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918488739545, Press = -0.745649379622909 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 288.43274 -8503.9466 0 -8429.4182 -1775.3219 23782.557 116000 297.62289 -8501.4823 0 -8424.5792 -2704.9252 23802.85 Loop time of 4.71331 on 1 procs for 1000 steps with 2000 atoms Performance: 18.331 ns/day, 1.309 hours/ns, 212.165 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6108 | 4.6108 | 4.6108 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02053 | 0.02053 | 0.02053 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.072368 | 0.072368 | 0.072368 | 0.0 | 1.54 Other | | 0.009614 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206982 ave 206982 max 206982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206982 Ave neighs/atom = 103.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924375023369, Press = -0.922676312567225 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 297.62289 -8501.4823 0 -8424.5792 -2704.9252 23802.85 117000 290.50816 -8501.808 0 -8426.7433 -3676.9393 23814.95 Loop time of 4.6321 on 1 procs for 1000 steps with 2000 atoms Performance: 18.652 ns/day, 1.287 hours/ns, 215.885 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5368 | 4.5368 | 4.5368 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020635 | 0.020635 | 0.020635 | 0.0 | 0.45 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.065045 | 0.065045 | 0.065045 | 0.0 | 1.40 Other | | 0.009646 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206228 ave 206228 max 206228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206228 Ave neighs/atom = 103.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922096856102, Press = -0.94061555175886 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 290.50816 -8501.808 0 -8426.7433 -3676.9393 23814.95 118000 295.09202 -8501.7367 0 -8425.4876 -1183.6767 23783.261 Loop time of 4.704 on 1 procs for 1000 steps with 2000 atoms Performance: 18.367 ns/day, 1.307 hours/ns, 212.585 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6062 | 4.6062 | 4.6062 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020913 | 0.020913 | 0.020913 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066998 | 0.066998 | 0.066998 | 0.0 | 1.42 Other | | 0.009865 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206093 ave 206093 max 206093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206093 Ave neighs/atom = 103.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919913748245, Press = -0.705858322218236 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 295.09202 -8501.7367 0 -8425.4876 -1183.6767 23783.261 119000 295.22147 -8502.4653 0 -8426.1828 -348.20773 23766.91 Loop time of 4.65773 on 1 procs for 1000 steps with 2000 atoms Performance: 18.550 ns/day, 1.294 hours/ns, 214.697 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5612 | 4.5612 | 4.5612 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.45 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.065933 | 0.065933 | 0.065933 | 0.0 | 1.42 Other | | 0.009807 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206649 ave 206649 max 206649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206649 Ave neighs/atom = 103.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944025267631, Press = -0.585404415852441 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 295.22147 -8502.4653 0 -8426.1828 -348.20773 23766.91 120000 294.62498 -8502.8112 0 -8426.6828 165.09 23758.589 Loop time of 4.66857 on 1 procs for 1000 steps with 2000 atoms Performance: 18.507 ns/day, 1.297 hours/ns, 214.199 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5719 | 4.5719 | 4.5719 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.066066 | 0.066066 | 0.066066 | 0.0 | 1.42 Other | | 0.009874 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206993 ave 206993 max 206993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206993 Ave neighs/atom = 103.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945455381701, Press = -0.53308393127962 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 294.62498 -8502.8112 0 -8426.6828 165.09 23758.589 121000 283.32257 -8501.9471 0 -8428.739 1430.8928 23737.429 Loop time of 4.35507 on 1 procs for 1000 steps with 2000 atoms Performance: 19.839 ns/day, 1.210 hours/ns, 229.617 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2643 | 4.2643 | 4.2643 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.0617 | 0.0617 | 0.0617 | 0.0 | 1.42 Other | | 0.009609 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207147 ave 207147 max 207147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207147 Ave neighs/atom = 103.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94066434195, Press = -0.417623256469717 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 283.32257 -8501.9471 0 -8428.739 1430.8928 23737.429 122000 286.81514 -8501.31 0 -8427.1996 3249.4703 23713.748 Loop time of 6.38376 on 1 procs for 1000 steps with 2000 atoms Performance: 13.534 ns/day, 1.773 hours/ns, 156.648 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2386 | 6.2386 | 6.2386 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11522 | 0.11522 | 0.11522 | 0.0 | 1.80 Other | | 0.0098 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207123 ave 207123 max 207123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207123 Ave neighs/atom = 103.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91749590549, Press = -0.0174466801856757 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 286.81514 -8501.31 0 -8427.1996 3249.4703 23713.748 123000 294.26299 -8502.7077 0 -8426.6728 2170.4825 23726.518 Loop time of 7.47367 on 1 procs for 1000 steps with 2000 atoms Performance: 11.561 ns/day, 2.076 hours/ns, 133.803 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 | 7.3238 | 7.3238 | 7.3238 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02051 | 0.02051 | 0.02051 | 0.0 | 0.27 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.1151 | 0.1151 | 0.1151 | 0.0 | 1.54 Other | | 0.01429 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207429 ave 207429 max 207429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207429 Ave neighs/atom = 103.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922086248321, Press = -0.34978274284334 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 294.26299 -8502.7077 0 -8426.6728 2170.4825 23726.518 124000 291.31125 -8503.1772 0 -8427.9049 401.97666 23753.357 Loop time of 7.48634 on 1 procs for 1000 steps with 2000 atoms Performance: 11.541 ns/day, 2.080 hours/ns, 133.577 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3212 | 7.3212 | 7.3212 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020815 | 0.020815 | 0.020815 | 0.0 | 0.28 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1345 | 0.1345 | 0.1345 | 0.0 | 1.80 Other | | 0.009835 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207569 ave 207569 max 207569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207569 Ave neighs/atom = 103.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922339790935, Press = -0.563735379130469 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 291.31125 -8503.1772 0 -8427.9049 401.97666 23753.357 125000 304.59654 -8503.1385 0 -8424.4334 -78.983617 23763.52 Loop time of 7.06194 on 1 procs for 1000 steps with 2000 atoms Performance: 12.235 ns/day, 1.962 hours/ns, 141.604 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8751 | 6.8751 | 6.8751 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13957 | 0.13957 | 0.13957 | 0.0 | 1.98 Other | | 0.00994 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207344 ave 207344 max 207344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207344 Ave neighs/atom = 103.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92820507257, Press = -0.535366374213959 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 304.59654 -8503.1385 0 -8424.4334 -78.983617 23763.52 126000 301.30644 -8503.0821 0 -8425.2273 778.09842 23750.879 Loop time of 6.68217 on 1 procs for 1000 steps with 2000 atoms Performance: 12.930 ns/day, 1.856 hours/ns, 149.652 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5498 | 6.5498 | 6.5498 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040861 | 0.040861 | 0.040861 | 0.0 | 0.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.081227 | 0.081227 | 0.081227 | 0.0 | 1.22 Other | | 0.01027 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207308 ave 207308 max 207308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207308 Ave neighs/atom = 103.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92546684615, Press = -0.405784081233613 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 301.30644 -8503.0821 0 -8425.2273 778.09842 23750.879 127000 296.25464 -8502.4433 0 -8425.8937 2889.6509 23719.174 Loop time of 6.27794 on 1 procs for 1000 steps with 2000 atoms Performance: 13.762 ns/day, 1.744 hours/ns, 159.288 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1642 | 6.1642 | 6.1642 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.084995 | 0.084995 | 0.084995 | 0.0 | 1.35 Other | | 0.009563 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207078 ave 207078 max 207078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207078 Ave neighs/atom = 103.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.951854948374, Press = -0.233845110318048 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 296.25464 -8502.4433 0 -8425.8937 2889.6509 23719.174 128000 298.54858 -8502.5474 0 -8425.4051 2169.2958 23729.97 Loop time of 5.69566 on 1 procs for 1000 steps with 2000 atoms Performance: 15.169 ns/day, 1.582 hours/ns, 175.572 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5731 | 5.5731 | 5.5731 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019582 | 0.019582 | 0.019582 | 0.0 | 0.34 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.077072 | 0.077072 | 0.077072 | 0.0 | 1.35 Other | | 0.0259 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207370 ave 207370 max 207370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207370 Ave neighs/atom = 103.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953183997753, Press = -0.642787932077414 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 298.54858 -8502.5474 0 -8425.4051 2169.2958 23729.97 129000 284.1894 -8504.1242 0 -8430.6922 872.83467 23743.811 Loop time of 8.00086 on 1 procs for 1000 steps with 2000 atoms Performance: 10.799 ns/day, 2.222 hours/ns, 124.987 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8761 | 7.8761 | 7.8761 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037871 | 0.037871 | 0.037871 | 0.0 | 0.47 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.077229 | 0.077229 | 0.077229 | 0.0 | 0.97 Other | | 0.009642 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207652 ave 207652 max 207652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207652 Ave neighs/atom = 103.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952904836061, Press = -0.742965212485528 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 284.1894 -8504.1242 0 -8430.6922 872.83467 23743.811 130000 298.96725 -8501.8078 0 -8424.5574 241.21089 23759.55 Loop time of 5.23023 on 1 procs for 1000 steps with 2000 atoms Performance: 16.519 ns/day, 1.453 hours/ns, 191.196 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.104 | 5.104 | 5.104 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018794 | 0.018794 | 0.018794 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.097995 | 0.097995 | 0.097995 | 0.0 | 1.87 Other | | 0.00943 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207676 ave 207676 max 207676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207676 Ave neighs/atom = 103.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945173182932, Press = -0.669004547112979 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 298.96725 -8501.8078 0 -8424.5574 241.21089 23759.55 131000 285.81804 -8502.2435 0 -8428.3906 577.374 23752.24 Loop time of 7.78547 on 1 procs for 1000 steps with 2000 atoms Performance: 11.098 ns/day, 2.163 hours/ns, 128.444 timesteps/s 57.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6099 | 7.6099 | 7.6099 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036186 | 0.036186 | 0.036186 | 0.0 | 0.46 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12975 | 0.12975 | 0.12975 | 0.0 | 1.67 Other | | 0.009587 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207020 ave 207020 max 207020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207020 Ave neighs/atom = 103.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94260382426, Press = -0.460561458661658 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 285.81804 -8502.2435 0 -8428.3906 577.374 23752.24 132000 286.33333 -8500.1572 0 -8426.1712 1560.0164 23742.803 Loop time of 7.57447 on 1 procs for 1000 steps with 2000 atoms Performance: 11.407 ns/day, 2.104 hours/ns, 132.022 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4195 | 7.4195 | 7.4195 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 0.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11455 | 0.11455 | 0.11455 | 0.0 | 1.51 Other | | 0.009199 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206977 ave 206977 max 206977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206977 Ave neighs/atom = 103.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943634168463, Press = -0.409216811114172 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 286.33333 -8500.1572 0 -8426.1712 1560.0164 23742.803 133000 291.96045 -8503.5242 0 -8428.0842 1446.4539 23735.14 Loop time of 6.21382 on 1 procs for 1000 steps with 2000 atoms Performance: 13.904 ns/day, 1.726 hours/ns, 160.932 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1012 | 6.1012 | 6.1012 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043158 | 0.043158 | 0.043158 | 0.0 | 0.69 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.060022 | 0.060022 | 0.060022 | 0.0 | 0.97 Other | | 0.009419 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206938 ave 206938 max 206938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206938 Ave neighs/atom = 103.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92114918002, Press = -0.3294272101142 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 291.96045 -8503.5242 0 -8428.0842 1446.4539 23735.14 134000 289.49556 -8502.3077 0 -8427.5046 2211.0085 23725.337 Loop time of 5.5298 on 1 procs for 1000 steps with 2000 atoms Performance: 15.624 ns/day, 1.536 hours/ns, 180.838 timesteps/s 82.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4041 | 5.4041 | 5.4041 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.095949 | 0.095949 | 0.095949 | 0.0 | 1.74 Other | | 0.009656 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207522 ave 207522 max 207522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207522 Ave neighs/atom = 103.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914496648802, Press = -0.440930215082062 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 289.49556 -8502.3077 0 -8427.5046 2211.0085 23725.337 135000 293.87926 -8503.1258 0 -8427.1901 2223.5938 23726.731 Loop time of 5.88782 on 1 procs for 1000 steps with 2000 atoms Performance: 14.674 ns/day, 1.636 hours/ns, 169.842 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7731 | 5.7731 | 5.7731 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035424 | 0.035424 | 0.035424 | 0.0 | 0.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.0695 | 0.0695 | 0.0695 | 0.0 | 1.18 Other | | 0.009732 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207711 ave 207711 max 207711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207711 Ave neighs/atom = 103.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894914285901, Press = -0.542603661474617 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 293.87926 -8503.1258 0 -8427.1901 2223.5938 23726.731 136000 290.94605 -8503.1243 0 -8427.9464 761.04127 23749.502 Loop time of 6.39287 on 1 procs for 1000 steps with 2000 atoms Performance: 13.515 ns/day, 1.776 hours/ns, 156.424 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2845 | 6.2845 | 6.2845 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035927 | 0.035927 | 0.035927 | 0.0 | 0.56 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.062706 | 0.062706 | 0.062706 | 0.0 | 0.98 Other | | 0.009761 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207494 ave 207494 max 207494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207494 Ave neighs/atom = 103.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895617832703, Press = -0.675019102277433 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 290.94605 -8503.1243 0 -8427.9464 761.04127 23749.502 137000 292.32084 -8504.4404 0 -8428.9073 321.13061 23751.709 Loop time of 7.58915 on 1 procs for 1000 steps with 2000 atoms Performance: 11.385 ns/day, 2.108 hours/ns, 131.767 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.437 | 7.437 | 7.437 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032643 | 0.032643 | 0.032643 | 0.0 | 0.43 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10994 | 0.10994 | 0.10994 | 0.0 | 1.45 Other | | 0.009585 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207248 ave 207248 max 207248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207248 Ave neighs/atom = 103.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87314360769, Press = -0.600792238018948 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 292.32084 -8504.4404 0 -8428.9073 321.13061 23751.709 138000 294.27999 -8502.9018 0 -8426.8625 546.07496 23750.65 Loop time of 6.43307 on 1 procs for 1000 steps with 2000 atoms Performance: 13.431 ns/day, 1.787 hours/ns, 155.447 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3337 | 6.3337 | 6.3337 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02125 | 0.02125 | 0.02125 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.068058 | 0.068058 | 0.068058 | 0.0 | 1.06 Other | | 0.01003 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207059 ave 207059 max 207059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207059 Ave neighs/atom = 103.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874329893491, Press = -0.637406912758941 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 294.27999 -8502.9018 0 -8426.8625 546.07496 23750.65 139000 302.52367 -8505.4042 0 -8427.2348 1306.4389 23736.224 Loop time of 6.48072 on 1 procs for 1000 steps with 2000 atoms Performance: 13.332 ns/day, 1.800 hours/ns, 154.304 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.362 | 6.362 | 6.362 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030954 | 0.030954 | 0.030954 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065802 | 0.065802 | 0.065802 | 0.0 | 1.02 Other | | 0.02197 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207234 ave 207234 max 207234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207234 Ave neighs/atom = 103.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88177367598, Press = -0.533957649191752 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 302.52367 -8505.4042 0 -8427.2348 1306.4389 23736.224 140000 301.35322 -8503.9006 0 -8426.0336 3299.1549 23709.639 Loop time of 6.42106 on 1 procs for 1000 steps with 2000 atoms Performance: 13.456 ns/day, 1.784 hours/ns, 155.738 timesteps/s 75.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2796 | 6.2796 | 6.2796 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033633 | 0.033633 | 0.033633 | 0.0 | 0.52 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.097651 | 0.097651 | 0.097651 | 0.0 | 1.52 Other | | 0.01013 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207803 ave 207803 max 207803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207803 Ave neighs/atom = 103.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902480735089, Press = -0.59272039768827 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 301.35322 -8503.9006 0 -8426.0336 3299.1549 23709.639 141000 301.29418 -8502.5375 0 -8424.6858 2476.5695 23724.769 Loop time of 6.88423 on 1 procs for 1000 steps with 2000 atoms Performance: 12.550 ns/day, 1.912 hours/ns, 145.259 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 | 6.7293 | 6.7293 | 6.7293 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057144 | 0.057144 | 0.057144 | 0.0 | 0.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.087938 | 0.087938 | 0.087938 | 0.0 | 1.28 Other | | 0.009795 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207984 ave 207984 max 207984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207984 Ave neighs/atom = 103.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898381146037, Press = -0.697602179059107 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 301.29418 -8502.5375 0 -8424.6858 2476.5695 23724.769 142000 292.65733 -8504.9153 0 -8429.2953 1354.4286 23732.562 Loop time of 7.19917 on 1 procs for 1000 steps with 2000 atoms Performance: 12.001 ns/day, 2.000 hours/ns, 138.905 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0981 | 7.0981 | 7.0981 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020852 | 0.020852 | 0.020852 | 0.0 | 0.29 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.070595 | 0.070595 | 0.070595 | 0.0 | 0.98 Other | | 0.00964 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207604 ave 207604 max 207604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207604 Ave neighs/atom = 103.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890007355355, Press = -0.700622759182394 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 292.65733 -8504.9153 0 -8429.2953 1354.4286 23732.562 143000 296.29027 -8501.7951 0 -8425.2363 642.74241 23752.38 Loop time of 5.64442 on 1 procs for 1000 steps with 2000 atoms Performance: 15.307 ns/day, 1.568 hours/ns, 177.166 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5349 | 5.5349 | 5.5349 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019345 | 0.019345 | 0.019345 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.071938 | 0.071938 | 0.071938 | 0.0 | 1.27 Other | | 0.01817 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207371 ave 207371 max 207371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207371 Ave neighs/atom = 103.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872922623959, Press = -0.747812443862475 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 296.29027 -8501.7951 0 -8425.2363 642.74241 23752.38 144000 293.83185 -8506.3659 0 -8430.4424 -76.219682 23751.067 Loop time of 6.90482 on 1 procs for 1000 steps with 2000 atoms Performance: 12.513 ns/day, 1.918 hours/ns, 144.826 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 | 6.7852 | 6.7852 | 6.7852 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020518 | 0.020518 | 0.020518 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.089162 | 0.089162 | 0.089162 | 0.0 | 1.29 Other | | 0.00989 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207204 ave 207204 max 207204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207204 Ave neighs/atom = 103.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866110358523, Press = -0.637800673603216 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 293.83185 -8506.3659 0 -8430.4424 -76.219682 23751.067 145000 297.64282 -8502.0479 0 -8425.1397 457.99795 23757.242 Loop time of 6.98568 on 1 procs for 1000 steps with 2000 atoms Performance: 12.368 ns/day, 1.940 hours/ns, 143.150 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8683 | 6.8683 | 6.8683 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.081983 | 0.081983 | 0.081983 | 0.0 | 1.17 Other | | 0.01446 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207446 ave 207446 max 207446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207446 Ave neighs/atom = 103.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86150071822, Press = -0.433866110388196 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 297.64282 -8502.0479 0 -8425.1397 457.99795 23757.242 146000 302.39436 -8503.2744 0 -8425.1384 2551.5391 23723.882 Loop time of 7.73888 on 1 procs for 1000 steps with 2000 atoms Performance: 11.164 ns/day, 2.150 hours/ns, 129.218 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5602 | 7.5602 | 7.5602 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021228 | 0.021228 | 0.021228 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11975 | 0.11975 | 0.11975 | 0.0 | 1.55 Other | | 0.0377 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207415 ave 207415 max 207415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207415 Ave neighs/atom = 103.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861083574585, Press = -0.133854888704978 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 302.39436 -8503.2744 0 -8425.1384 2551.5391 23723.882 147000 288.61706 -8504.9779 0 -8430.4019 2521.2621 23719.978 Loop time of 7.50417 on 1 procs for 1000 steps with 2000 atoms Performance: 11.514 ns/day, 2.084 hours/ns, 133.259 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 | 7.3479 | 7.3479 | 7.3479 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03618 | 0.03618 | 0.03618 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.11071 | 0.11071 | 0.11071 | 0.0 | 1.48 Other | | 0.009346 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207664 ave 207664 max 207664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207664 Ave neighs/atom = 103.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855105459359, Press = -0.430926600089803 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 288.61706 -8504.9779 0 -8430.4019 2521.2621 23719.978 148000 296.47144 -8502.386 0 -8425.7804 929.07378 23750.104 Loop time of 7.1935 on 1 procs for 1000 steps with 2000 atoms Performance: 12.011 ns/day, 1.998 hours/ns, 139.014 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0618 | 7.0618 | 7.0618 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032041 | 0.032041 | 0.032041 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.089939 | 0.089939 | 0.089939 | 0.0 | 1.25 Other | | 0.009675 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207666 ave 207666 max 207666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207666 Ave neighs/atom = 103.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838693665373, Press = -0.700745991234644 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 296.47144 -8502.386 0 -8425.7804 929.07378 23750.104 149000 292.84744 -8503.2148 0 -8427.5457 903.4169 23752.091 Loop time of 6.97259 on 1 procs for 1000 steps with 2000 atoms Performance: 12.391 ns/day, 1.937 hours/ns, 143.419 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8526 | 6.8526 | 6.8526 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.062711 | 0.062711 | 0.062711 | 0.0 | 0.90 Other | | 0.03746 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207234 ave 207234 max 207234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207234 Ave neighs/atom = 103.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831908557009, Press = -0.572699642284941 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 292.84744 -8503.2148 0 -8427.5457 903.4169 23752.091 150000 288.78706 -8501.2658 0 -8426.6458 764.36217 23753.507 Loop time of 6.84459 on 1 procs for 1000 steps with 2000 atoms Performance: 12.623 ns/day, 1.901 hours/ns, 146.101 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6987 | 6.6987 | 6.6987 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019181 | 0.019181 | 0.019181 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10447 | 0.10447 | 0.10447 | 0.0 | 1.53 Other | | 0.02225 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207659 ave 207659 max 207659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207659 Ave neighs/atom = 103.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836266036395, Press = -0.440570826398541 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 288.78706 -8501.2658 0 -8426.6458 764.36217 23753.507 151000 296.83303 -8503.1394 0 -8426.4404 2593.8754 23724.264 Loop time of 6.91331 on 1 procs for 1000 steps with 2000 atoms Performance: 12.498 ns/day, 1.920 hours/ns, 144.648 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7714 | 6.7714 | 6.7714 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051225 | 0.051225 | 0.051225 | 0.0 | 0.74 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.081096 | 0.081096 | 0.081096 | 0.0 | 1.17 Other | | 0.009572 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207455 ave 207455 max 207455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207455 Ave neighs/atom = 103.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839494794823, Press = -0.0444392465803195 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 296.83303 -8503.1394 0 -8426.4404 2593.8754 23724.264 152000 287.13824 -8501.8801 0 -8427.6862 2911.3724 23719.459 Loop time of 7.00655 on 1 procs for 1000 steps with 2000 atoms Performance: 12.331 ns/day, 1.946 hours/ns, 142.724 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8319 | 6.8319 | 6.8319 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035675 | 0.035675 | 0.035675 | 0.0 | 0.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10933 | 0.10933 | 0.10933 | 0.0 | 1.56 Other | | 0.02959 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207813 ave 207813 max 207813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207813 Ave neighs/atom = 103.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84208244361, Press = -0.322290581737323 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 287.13824 -8501.8801 0 -8427.6862 2911.3724 23719.459 153000 290.36482 -8501.4842 0 -8426.4565 1992.059 23734.662 Loop time of 6.56361 on 1 procs for 1000 steps with 2000 atoms Performance: 13.163 ns/day, 1.823 hours/ns, 152.355 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 | 6.4015 | 6.4015 | 6.4015 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035635 | 0.035635 | 0.035635 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11671 | 0.11671 | 0.11671 | 0.0 | 1.78 Other | | 0.009754 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207526 ave 207526 max 207526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207526 Ave neighs/atom = 103.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838554176181, Press = -0.624930999781311 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 290.36482 -8501.4842 0 -8426.4565 1992.059 23734.662 154000 281.93138 -8503.7774 0 -8430.9289 1249.0515 23738.613 Loop time of 6.31519 on 1 procs for 1000 steps with 2000 atoms Performance: 13.681 ns/day, 1.754 hours/ns, 158.348 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1778 | 6.1778 | 6.1778 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035504 | 0.035504 | 0.035504 | 0.0 | 0.56 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.09233 | 0.09233 | 0.09233 | 0.0 | 1.46 Other | | 0.009574 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207429 ave 207429 max 207429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207429 Ave neighs/atom = 103.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828990207487, Press = -0.803981637092359 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 281.93138 -8503.7774 0 -8430.9289 1249.0515 23738.613 155000 300.41217 -8502.2819 0 -8424.6581 526.39882 23756.715 Loop time of 5.55859 on 1 procs for 1000 steps with 2000 atoms Performance: 15.544 ns/day, 1.544 hours/ns, 179.902 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4548 | 5.4548 | 5.4548 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019101 | 0.019101 | 0.019101 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.075253 | 0.075253 | 0.075253 | 0.0 | 1.35 Other | | 0.009463 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207587 ave 207587 max 207587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207587 Ave neighs/atom = 103.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818662842176, Press = -0.885492078529178 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 300.41217 -8502.2819 0 -8424.6581 526.39882 23756.715 156000 300.06374 -8504.1383 0 -8426.6045 556.71477 23751.015 Loop time of 6.0961 on 1 procs for 1000 steps with 2000 atoms Performance: 14.173 ns/day, 1.693 hours/ns, 164.039 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8994 | 5.8994 | 5.8994 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034563 | 0.034563 | 0.034563 | 0.0 | 0.57 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15277 | 0.15277 | 0.15277 | 0.0 | 2.51 Other | | 0.009348 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207344 ave 207344 max 207344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207344 Ave neighs/atom = 103.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802686651368, Press = -0.993621704360825 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 300.06374 -8504.1383 0 -8426.6045 556.71477 23751.015 157000 294.94635 -8502.6598 0 -8426.4483 763.20891 23750.052 Loop time of 5.70528 on 1 procs for 1000 steps with 2000 atoms Performance: 15.144 ns/day, 1.585 hours/ns, 175.276 timesteps/s 79.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5743 | 5.5743 | 5.5743 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046835 | 0.046835 | 0.046835 | 0.0 | 0.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074581 | 0.074581 | 0.074581 | 0.0 | 1.31 Other | | 0.009554 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207332 ave 207332 max 207332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207332 Ave neighs/atom = 103.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788676566031, Press = -1.0791421654975 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 294.94635 -8502.6598 0 -8426.4483 763.20891 23750.052 158000 299.30808 -8505.1015 0 -8427.763 1413.6766 23736.377 Loop time of 5.97282 on 1 procs for 1000 steps with 2000 atoms Performance: 14.466 ns/day, 1.659 hours/ns, 167.425 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8313 | 5.8313 | 5.8313 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047397 | 0.047397 | 0.047397 | 0.0 | 0.79 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.084794 | 0.084794 | 0.084794 | 0.0 | 1.42 Other | | 0.009326 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207086 ave 207086 max 207086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207086 Ave neighs/atom = 103.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792077769625, Press = -1.09258488237995 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 299.30808 -8505.1015 0 -8427.763 1413.6766 23736.377 159000 291.96599 -8500.5763 0 -8425.1349 1464.5152 23743.019 Loop time of 7.14956 on 1 procs for 1000 steps with 2000 atoms Performance: 12.085 ns/day, 1.986 hours/ns, 139.869 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0273 | 7.0273 | 7.0273 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048612 | 0.048612 | 0.048612 | 0.0 | 0.68 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.063901 | 0.063901 | 0.063901 | 0.0 | 0.89 Other | | 0.009734 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207598 ave 207598 max 207598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207598 Ave neighs/atom = 103.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813777940774, Press = -1.17022573603555 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 291.96599 -8500.5763 0 -8425.1349 1464.5152 23743.019 160000 284.10131 -8502.7964 0 -8429.3872 514.95664 23752.472 Loop time of 6.61283 on 1 procs for 1000 steps with 2000 atoms Performance: 13.066 ns/day, 1.837 hours/ns, 151.221 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.464 | 6.464 | 6.464 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12063 | 0.12063 | 0.12063 | 0.0 | 1.82 Other | | 0.009365 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207216 ave 207216 max 207216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207216 Ave neighs/atom = 103.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817395576154, Press = -0.954002845454507 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 284.10131 -8502.7964 0 -8429.3872 514.95664 23752.472 161000 290.01457 -8501.2484 0 -8426.3113 -502.50152 23772.923 Loop time of 5.65734 on 1 procs for 1000 steps with 2000 atoms Performance: 15.272 ns/day, 1.571 hours/ns, 176.761 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5598 | 5.5598 | 5.5598 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027577 | 0.027577 | 0.027577 | 0.0 | 0.49 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060398 | 0.060398 | 0.060398 | 0.0 | 1.07 Other | | 0.009603 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207414 ave 207414 max 207414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207414 Ave neighs/atom = 103.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811266403701, Press = -0.934117188273642 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 290.01457 -8501.2484 0 -8426.3113 -502.50152 23772.923 162000 291.45282 -8503.2205 0 -8427.9117 -256.03036 23767.469 Loop time of 5.89281 on 1 procs for 1000 steps with 2000 atoms Performance: 14.662 ns/day, 1.637 hours/ns, 169.698 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7378 | 5.7378 | 5.7378 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 0.35 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11571 | 0.11571 | 0.11571 | 0.0 | 1.96 Other | | 0.01878 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206730 ave 206730 max 206730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206730 Ave neighs/atom = 103.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793432797276, Press = -0.773697327783687 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 291.45282 -8503.2205 0 -8427.9117 -256.03036 23767.469 163000 295.74325 -8504.2771 0 -8427.8597 -1426.8225 23780.753 Loop time of 5.99399 on 1 procs for 1000 steps with 2000 atoms Performance: 14.414 ns/day, 1.665 hours/ns, 166.834 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8825 | 5.8825 | 5.8825 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.080261 | 0.080261 | 0.080261 | 0.0 | 1.34 Other | | 0.0105 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207277 ave 207277 max 207277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207277 Ave neighs/atom = 103.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789839548275, Press = -0.840324621463772 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 295.74325 -8504.2771 0 -8427.8597 -1426.8225 23780.753 164000 296.68765 -8501.4452 0 -8424.7838 -3702.6168 23817.48 Loop time of 5.69702 on 1 procs for 1000 steps with 2000 atoms Performance: 15.166 ns/day, 1.583 hours/ns, 175.530 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5786 | 5.5786 | 5.5786 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.086628 | 0.086628 | 0.086628 | 0.0 | 1.52 Other | | 0.01005 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207005 ave 207005 max 207005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207005 Ave neighs/atom = 103.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796700040638, Press = -0.886077955578392 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 296.68765 -8501.4452 0 -8424.7838 -3702.6168 23817.48 165000 287.73558 -8500.3203 0 -8425.972 -2427.8551 23803.116 Loop time of 5.1294 on 1 procs for 1000 steps with 2000 atoms Performance: 16.844 ns/day, 1.425 hours/ns, 194.955 timesteps/s 83.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.042 | 5.042 | 5.042 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018949 | 0.018949 | 0.018949 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059111 | 0.059111 | 0.059111 | 0.0 | 1.15 Other | | 0.009305 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206223 ave 206223 max 206223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206223 Ave neighs/atom = 103.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802795513636, Press = -0.719400045788015 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 287.73558 -8500.3203 0 -8425.972 -2427.8551 23803.116 166000 288.07074 -8503.5656 0 -8429.1307 -1299.9245 23779.141 Loop time of 4.84331 on 1 procs for 1000 steps with 2000 atoms Performance: 17.839 ns/day, 1.345 hours/ns, 206.470 timesteps/s 90.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.742 | 4.742 | 4.742 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.07266 | 0.07266 | 0.07266 | 0.0 | 1.50 Other | | 0.009423 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206277 ave 206277 max 206277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206277 Ave neighs/atom = 103.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812436284677, Press = -0.751265439794638 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 288.07074 -8503.5656 0 -8429.1307 -1299.9245 23779.141 167000 292.17539 -8501.6946 0 -8426.1991 -1584.2269 23788.937 Loop time of 4.94525 on 1 procs for 1000 steps with 2000 atoms Performance: 17.471 ns/day, 1.374 hours/ns, 202.214 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8543 | 4.8543 | 4.8543 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.06178 | 0.06178 | 0.06178 | 0.0 | 1.25 Other | | 0.009526 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207117 ave 207117 max 207117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207117 Ave neighs/atom = 103.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803597226493, Press = -0.860799567633322 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 292.17539 -8501.6946 0 -8426.1991 -1584.2269 23788.937 168000 293.22043 -8504.9336 0 -8429.1681 -3143.4948 23802.73 Loop time of 5.14007 on 1 procs for 1000 steps with 2000 atoms Performance: 16.809 ns/day, 1.428 hours/ns, 194.550 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0225 | 5.0225 | 5.0225 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.07298 | 0.07298 | 0.07298 | 0.0 | 1.42 Other | | 0.02557 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206720 ave 206720 max 206720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206720 Ave neighs/atom = 103.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795984418289, Press = -0.915598887985918 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 293.22043 -8504.9336 0 -8429.1681 -3143.4948 23802.73 169000 290.87205 -8502.6369 0 -8427.4782 -4003.3425 23821.927 Loop time of 4.70297 on 1 procs for 1000 steps with 2000 atoms Performance: 18.371 ns/day, 1.306 hours/ns, 212.632 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6138 | 4.6138 | 4.6138 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021053 | 0.021053 | 0.021053 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.05887 | 0.05887 | 0.05887 | 0.0 | 1.25 Other | | 0.009207 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206816 ave 206816 max 206816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206816 Ave neighs/atom = 103.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807967262231, Press = -0.856597913196311 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 290.87205 -8502.6369 0 -8427.4782 -4003.3425 23821.927 170000 305.03566 -8501.3109 0 -8422.4925 -2294.1649 23801.286 Loop time of 4.48625 on 1 procs for 1000 steps with 2000 atoms Performance: 19.259 ns/day, 1.246 hours/ns, 222.903 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3841 | 4.3841 | 4.3841 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074309 | 0.074309 | 0.074309 | 0.0 | 1.66 Other | | 0.009291 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206390 ave 206390 max 206390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206390 Ave neighs/atom = 103.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81935067993, Press = -0.662855997064989 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 305.03566 -8501.3109 0 -8422.4925 -2294.1649 23801.286 171000 289.99305 -8502.8451 0 -8427.9135 -1285.1459 23779.392 Loop time of 4.84471 on 1 procs for 1000 steps with 2000 atoms Performance: 17.834 ns/day, 1.346 hours/ns, 206.411 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7413 | 4.7413 | 4.7413 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.075473 | 0.075473 | 0.075473 | 0.0 | 1.56 Other | | 0.009355 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206616 ave 206616 max 206616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206616 Ave neighs/atom = 103.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831718456303, Press = -0.669070292518692 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 289.99305 -8502.8451 0 -8427.9135 -1285.1459 23779.392 172000 303.28306 -8502.1047 0 -8423.739 -1148.746 23781.305 Loop time of 4.80073 on 1 procs for 1000 steps with 2000 atoms Performance: 17.997 ns/day, 1.334 hours/ns, 208.301 timesteps/s 92.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7113 | 4.7113 | 4.7113 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060585 | 0.060585 | 0.060585 | 0.0 | 1.26 Other | | 0.009511 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207039 ave 207039 max 207039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207039 Ave neighs/atom = 103.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850794082131, Press = -0.745235795438051 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 303.28306 -8502.1047 0 -8423.739 -1148.746 23781.305 173000 291.37685 -8501.8694 0 -8426.5803 -1006.5667 23777.567 Loop time of 5.35803 on 1 procs for 1000 steps with 2000 atoms Performance: 16.125 ns/day, 1.488 hours/ns, 186.636 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2442 | 5.2442 | 5.2442 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020323 | 0.020323 | 0.020323 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.079833 | 0.079833 | 0.079833 | 0.0 | 1.49 Other | | 0.01368 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206995 ave 206995 max 206995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206995 Ave neighs/atom = 103.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848658549656, Press = -0.794514633516184 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 291.37685 -8501.8694 0 -8426.5803 -1006.5667 23777.567 174000 289.76733 -8500.3581 0 -8425.4848 -1684.6937 23788.431 Loop time of 5.22425 on 1 procs for 1000 steps with 2000 atoms Performance: 16.538 ns/day, 1.451 hours/ns, 191.415 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1114 | 5.1114 | 5.1114 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.079216 | 0.079216 | 0.079216 | 0.0 | 1.52 Other | | 0.01051 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206864 ave 206864 max 206864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206864 Ave neighs/atom = 103.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839522584368, Press = -0.905700793683282 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 289.76733 -8500.3581 0 -8425.4848 -1684.6937 23788.431 175000 286.03227 -8503.5394 0 -8429.6313 -2619.058 23794.226 Loop time of 5.24203 on 1 procs for 1000 steps with 2000 atoms Performance: 16.482 ns/day, 1.456 hours/ns, 190.766 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1426 | 5.1426 | 5.1426 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.067844 | 0.067844 | 0.067844 | 0.0 | 1.29 Other | | 0.01017 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206520 ave 206520 max 206520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206520 Ave neighs/atom = 103.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828963589158, Press = -0.944713318312202 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 286.03227 -8503.5394 0 -8429.6313 -2619.058 23794.226 176000 293.96107 -8502.804 0 -8426.8471 -2281.552 23794.575 Loop time of 5.14424 on 1 procs for 1000 steps with 2000 atoms Performance: 16.795 ns/day, 1.429 hours/ns, 194.392 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0249 | 5.0249 | 5.0249 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.087705 | 0.087705 | 0.087705 | 0.0 | 1.70 Other | | 0.01022 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206828 ave 206828 max 206828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206828 Ave neighs/atom = 103.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826436810202, Press = -0.696069604597198 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 293.96107 -8502.804 0 -8426.8471 -2281.552 23794.575 177000 290.26784 -8501.0477 0 -8426.0451 -2091.8884 23792.886 Loop time of 4.78007 on 1 procs for 1000 steps with 2000 atoms Performance: 18.075 ns/day, 1.328 hours/ns, 209.202 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6816 | 4.6816 | 4.6816 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021113 | 0.021113 | 0.021113 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.067289 | 0.067289 | 0.067289 | 0.0 | 1.41 Other | | 0.01002 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206824 ave 206824 max 206824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206824 Ave neighs/atom = 103.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811721169785, Press = -0.584225082657658 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 290.26784 -8501.0477 0 -8426.0451 -2091.8884 23792.886 178000 287.98924 -8501.6479 0 -8427.234 -1291.7595 23778.119 Loop time of 4.76005 on 1 procs for 1000 steps with 2000 atoms Performance: 18.151 ns/day, 1.322 hours/ns, 210.082 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6656 | 4.6656 | 4.6656 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020614 | 0.020614 | 0.020614 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.064083 | 0.064083 | 0.064083 | 0.0 | 1.35 Other | | 0.009699 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206516 ave 206516 max 206516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206516 Ave neighs/atom = 103.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810236147421, Press = -0.658377715409041 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 287.98924 -8501.6479 0 -8427.234 -1291.7595 23778.119 179000 288.7792 -8500.947 0 -8426.3291 -1044.419 23778.998 Loop time of 4.65761 on 1 procs for 1000 steps with 2000 atoms Performance: 18.550 ns/day, 1.294 hours/ns, 214.702 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5674 | 4.5674 | 4.5674 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.061262 | 0.061262 | 0.061262 | 0.0 | 1.32 Other | | 0.009597 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206699 ave 206699 max 206699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206699 Ave neighs/atom = 103.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810109550457, Press = -0.593363585703928 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 288.7792 -8500.947 0 -8426.3291 -1044.419 23778.998 180000 289.49159 -8502.5314 0 -8427.7294 -404.84787 23766.443 Loop time of 5.60704 on 1 procs for 1000 steps with 2000 atoms Performance: 15.409 ns/day, 1.558 hours/ns, 178.347 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5045 | 5.5045 | 5.5045 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 0.38 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.070873 | 0.070873 | 0.070873 | 0.0 | 1.26 Other | | 0.01013 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206763 ave 206763 max 206763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206763 Ave neighs/atom = 103.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817388903913, Press = -0.613558287356232 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 289.49159 -8502.5314 0 -8427.7294 -404.84787 23766.443 181000 287.23204 -8499.5282 0 -8425.31 -1000.9235 23776.921 Loop time of 5.3018 on 1 procs for 1000 steps with 2000 atoms Performance: 16.296 ns/day, 1.473 hours/ns, 188.615 timesteps/s 92.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2007 | 5.2007 | 5.2007 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.069023 | 0.069023 | 0.069023 | 0.0 | 1.30 Other | | 0.01029 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207186 ave 207186 max 207186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207186 Ave neighs/atom = 103.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814894848506, Press = -0.640550074510199 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 287.23204 -8499.5282 0 -8425.31 -1000.9235 23776.921 182000 291.51402 -8503.4149 0 -8428.0903 -1074.3522 23774.285 Loop time of 4.6989 on 1 procs for 1000 steps with 2000 atoms Performance: 18.387 ns/day, 1.305 hours/ns, 212.816 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6021 | 4.6021 | 4.6021 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.065979 | 0.065979 | 0.065979 | 0.0 | 1.40 Other | | 0.009997 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206650 ave 206650 max 206650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206650 Ave neighs/atom = 103.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822227332382, Press = -0.622643187010103 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 291.51402 -8503.4149 0 -8428.0903 -1074.3522 23774.285 183000 292.86498 -8502.2433 0 -8426.5696 -638.03308 23768.968 Loop time of 4.75309 on 1 procs for 1000 steps with 2000 atoms Performance: 18.178 ns/day, 1.320 hours/ns, 210.389 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6548 | 4.6548 | 4.6548 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021012 | 0.021012 | 0.021012 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.067149 | 0.067149 | 0.067149 | 0.0 | 1.41 Other | | 0.01008 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207073 ave 207073 max 207073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207073 Ave neighs/atom = 103.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825108683647, Press = -0.531631018433462 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 292.86498 -8502.2433 0 -8426.5696 -638.03308 23768.968 184000 283.35986 -8504.8157 0 -8431.598 260.0407 23744.831 Loop time of 4.68094 on 1 procs for 1000 steps with 2000 atoms Performance: 18.458 ns/day, 1.300 hours/ns, 213.632 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5833 | 4.5833 | 4.5833 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020986 | 0.020986 | 0.020986 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066622 | 0.066622 | 0.066622 | 0.0 | 1.42 Other | | 0.009976 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206938 ave 206938 max 206938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206938 Ave neighs/atom = 103.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811402643197, Press = -0.614770876289882 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 283.35986 -8504.8157 0 -8431.598 260.0407 23744.831 185000 304.59122 -8505.6077 0 -8426.904 529.50726 23744.73 Loop time of 4.73684 on 1 procs for 1000 steps with 2000 atoms Performance: 18.240 ns/day, 1.316 hours/ns, 211.111 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6385 | 4.6385 | 4.6385 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020929 | 0.020929 | 0.020929 | 0.0 | 0.44 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.067347 | 0.067347 | 0.067347 | 0.0 | 1.42 Other | | 0.01004 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207477 ave 207477 max 207477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207477 Ave neighs/atom = 103.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807933639483, Press = -0.727686174371673 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 304.59122 -8505.6077 0 -8426.904 529.50726 23744.73 186000 294.05508 -8499.4292 0 -8423.448 2228.462 23735.057 Loop time of 4.71229 on 1 procs for 1000 steps with 2000 atoms Performance: 18.335 ns/day, 1.309 hours/ns, 212.211 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6152 | 4.6152 | 4.6152 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066268 | 0.066268 | 0.066268 | 0.0 | 1.41 Other | | 0.01002 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207855 ave 207855 max 207855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207855 Ave neighs/atom = 103.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812485086603, Press = -0.924425631798695 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 294.05508 -8499.4292 0 -8423.448 2228.462 23735.057 187000 288.24292 -8502.6273 0 -8428.1479 1878.8294 23730.269 Loop time of 4.71911 on 1 procs for 1000 steps with 2000 atoms Performance: 18.309 ns/day, 1.311 hours/ns, 211.905 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6212 | 4.6212 | 4.6212 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 0.45 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.066636 | 0.066636 | 0.066636 | 0.0 | 1.41 Other | | 0.01005 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207192 ave 207192 max 207192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207192 Ave neighs/atom = 103.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822022664748, Press = -0.896269736540272 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 288.24292 -8502.6273 0 -8428.1479 1878.8294 23730.269 188000 296.03526 -8500.6886 0 -8424.1957 1181.2814 23748.601 Loop time of 4.70298 on 1 procs for 1000 steps with 2000 atoms Performance: 18.371 ns/day, 1.306 hours/ns, 212.631 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6056 | 4.6056 | 4.6056 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.065927 | 0.065927 | 0.065927 | 0.0 | 1.40 Other | | 0.01031 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207614 ave 207614 max 207614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207614 Ave neighs/atom = 103.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833712116501, Press = -0.872050062623373 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 296.03526 -8500.6886 0 -8424.1957 1181.2814 23748.601 189000 298.93653 -8502.4425 0 -8425.1999 109.49093 23760.759 Loop time of 4.71965 on 1 procs for 1000 steps with 2000 atoms Performance: 18.306 ns/day, 1.311 hours/ns, 211.880 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6221 | 4.6221 | 4.6221 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.06654 | 0.06654 | 0.06654 | 0.0 | 1.41 Other | | 0.01004 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207180 ave 207180 max 207180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207180 Ave neighs/atom = 103.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840160692595, Press = -0.808339080615143 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 298.93653 -8502.4425 0 -8425.1999 109.49093 23760.759 190000 302.62384 -8501.6273 0 -8423.432 237.88719 23759.237 Loop time of 4.7116 on 1 procs for 1000 steps with 2000 atoms Performance: 18.338 ns/day, 1.309 hours/ns, 212.242 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6141 | 4.6141 | 4.6141 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.066166 | 0.066166 | 0.066166 | 0.0 | 1.40 Other | | 0.01016 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207067 ave 207067 max 207067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207067 Ave neighs/atom = 103.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839231296538, Press = -0.761967667688861 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 302.62384 -8501.6273 0 -8423.432 237.88719 23759.237 191000 286.3732 -8501.5761 0 -8427.5799 588.71201 23751.686 Loop time of 4.74262 on 1 procs for 1000 steps with 2000 atoms Performance: 18.218 ns/day, 1.317 hours/ns, 210.854 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6445 | 4.6445 | 4.6445 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.066799 | 0.066799 | 0.066799 | 0.0 | 1.41 Other | | 0.01009 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207247 ave 207247 max 207247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207247 Ave neighs/atom = 103.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85625265962, Press = -0.725494760006573 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 286.3732 -8501.5761 0 -8427.5799 588.71201 23751.686 192000 302.22057 -8501.5801 0 -8423.489 -749.98042 23772.977 Loop time of 4.68584 on 1 procs for 1000 steps with 2000 atoms Performance: 18.439 ns/day, 1.302 hours/ns, 213.409 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.588 | 4.588 | 4.588 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021244 | 0.021244 | 0.021244 | 0.0 | 0.45 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.066502 | 0.066502 | 0.066502 | 0.0 | 1.42 Other | | 0.0101 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207203 ave 207203 max 207203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207203 Ave neighs/atom = 103.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862489363283, Press = -0.796183681620111 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 302.22057 -8501.5801 0 -8423.489 -749.98042 23772.977 193000 296.70863 -8503.9004 0 -8427.2335 -23.642563 23757.927 Loop time of 4.74917 on 1 procs for 1000 steps with 2000 atoms Performance: 18.193 ns/day, 1.319 hours/ns, 210.563 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6501 | 4.6501 | 4.6501 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021133 | 0.021133 | 0.021133 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.067519 | 0.067519 | 0.067519 | 0.0 | 1.42 Other | | 0.0104 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206986 ave 206986 max 206986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206986 Ave neighs/atom = 103.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868439687974, Press = -0.69086905715396 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 296.70863 -8503.9004 0 -8427.2335 -23.642563 23757.927 194000 289.25238 -8501.9148 0 -8427.1746 -243.14228 23762.465 Loop time of 4.68526 on 1 procs for 1000 steps with 2000 atoms Performance: 18.441 ns/day, 1.301 hours/ns, 213.435 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5879 | 4.5879 | 4.5879 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.066082 | 0.066082 | 0.066082 | 0.0 | 1.41 Other | | 0.01018 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207421 ave 207421 max 207421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207421 Ave neighs/atom = 103.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.870921978373, Press = -0.6459359805345 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 289.25238 -8501.9148 0 -8427.1746 -243.14228 23762.465 195000 293.84897 -8502.9151 0 -8426.9871 -210.00315 23762.17 Loop time of 4.79054 on 1 procs for 1000 steps with 2000 atoms Performance: 18.036 ns/day, 1.331 hours/ns, 208.745 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.691 | 4.691 | 4.691 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.067746 | 0.067746 | 0.067746 | 0.0 | 1.41 Other | | 0.01018 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206884 ave 206884 max 206884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206884 Ave neighs/atom = 103.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868812450239, Press = -0.678411492631136 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 293.84897 -8502.9151 0 -8426.9871 -210.00315 23762.17 196000 300.45573 -8503.0668 0 -8425.4317 -186.77213 23762.588 Loop time of 4.71793 on 1 procs for 1000 steps with 2000 atoms Performance: 18.313 ns/day, 1.311 hours/ns, 211.957 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6205 | 4.6205 | 4.6205 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020907 | 0.020907 | 0.020907 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.066416 | 0.066416 | 0.066416 | 0.0 | 1.41 Other | | 0.01014 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206983 ave 206983 max 206983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206983 Ave neighs/atom = 103.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872094677137, Press = -0.525244894291046 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 300.45573 -8503.0668 0 -8425.4317 -186.77213 23762.588 197000 294.97708 -8503.28 0 -8427.0605 833.58288 23747.334 Loop time of 4.70208 on 1 procs for 1000 steps with 2000 atoms Performance: 18.375 ns/day, 1.306 hours/ns, 212.672 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6044 | 4.6044 | 4.6044 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.066394 | 0.066394 | 0.066394 | 0.0 | 1.41 Other | | 0.01006 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207070 ave 207070 max 207070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207070 Ave neighs/atom = 103.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873602905254, Press = -0.530534247640396 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 294.97708 -8503.28 0 -8427.0605 833.58288 23747.334 198000 303.45122 -8501.9833 0 -8423.5743 2477.3654 23724.761 Loop time of 4.787 on 1 procs for 1000 steps with 2000 atoms Performance: 18.049 ns/day, 1.330 hours/ns, 208.899 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6877 | 4.6877 | 4.6877 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02121 | 0.02121 | 0.02121 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06759 | 0.06759 | 0.06759 | 0.0 | 1.41 Other | | 0.01052 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207562 ave 207562 max 207562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207562 Ave neighs/atom = 103.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887753901948, Press = -0.45624575841965 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 303.45122 -8501.9833 0 -8423.5743 2477.3654 23724.761 199000 297.96089 -8504.1079 0 -8427.1175 3286.3462 23706.57 Loop time of 4.75798 on 1 procs for 1000 steps with 2000 atoms Performance: 18.159 ns/day, 1.322 hours/ns, 210.173 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6595 | 4.6595 | 4.6595 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021218 | 0.021218 | 0.021218 | 0.0 | 0.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.067042 | 0.067042 | 0.067042 | 0.0 | 1.41 Other | | 0.0102 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207436 ave 207436 max 207436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207436 Ave neighs/atom = 103.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895451866269, Press = -0.503146456313224 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 297.96089 -8504.1079 0 -8427.1175 3286.3462 23706.57 200000 295.67851 -8506.1068 0 -8429.7061 1805.6009 23722.071 Loop time of 4.7167 on 1 procs for 1000 steps with 2000 atoms Performance: 18.318 ns/day, 1.310 hours/ns, 212.013 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6188 | 4.6188 | 4.6188 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.067051 | 0.067051 | 0.067051 | 0.0 | 1.42 Other | | 0.009909 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207875 ave 207875 max 207875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207875 Ave neighs/atom = 103.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896573792788, Press = -0.60205804071418 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 295.67851 -8506.1068 0 -8429.7061 1805.6009 23722.071 201000 293.89472 -8503.4734 0 -8427.5336 1222.2046 23741.985 Loop time of 4.82433 on 1 procs for 1000 steps with 2000 atoms Performance: 17.909 ns/day, 1.340 hours/ns, 207.283 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7246 | 4.7246 | 4.7246 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.068063 | 0.068063 | 0.068063 | 0.0 | 1.41 Other | | 0.01008 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207895 ave 207895 max 207895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207895 Ave neighs/atom = 103.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887488184503, Press = -0.694827264093174 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 293.89472 -8503.4734 0 -8427.5336 1222.2046 23741.985 202000 286.91754 -8502.4237 0 -8428.2868 1214.9959 23745.487 Loop time of 4.76777 on 1 procs for 1000 steps with 2000 atoms Performance: 18.122 ns/day, 1.324 hours/ns, 209.742 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6683 | 4.6683 | 4.6683 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.45 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.067676 | 0.067676 | 0.067676 | 0.0 | 1.42 Other | | 0.01027 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207557 ave 207557 max 207557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207557 Ave neighs/atom = 103.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884603669922, Press = -0.590853035283161 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 286.91754 -8502.4237 0 -8428.2868 1214.9959 23745.487 203000 297.18204 -8501.1261 0 -8424.3369 2012.3648 23735.168 Loop time of 4.7636 on 1 procs for 1000 steps with 2000 atoms Performance: 18.138 ns/day, 1.323 hours/ns, 209.925 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6656 | 4.6656 | 4.6656 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.067096 | 0.067096 | 0.067096 | 0.0 | 1.41 Other | | 0.009755 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207332 ave 207332 max 207332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207332 Ave neighs/atom = 103.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880823432361, Press = -0.54391562169319 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 297.18204 -8501.1261 0 -8424.3369 2012.3648 23735.168 204000 291.68481 -8501.7375 0 -8426.3687 3011.3375 23717.575 Loop time of 4.21342 on 1 procs for 1000 steps with 2000 atoms Performance: 20.506 ns/day, 1.170 hours/ns, 237.337 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1272 | 4.1272 | 4.1272 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058128 | 0.058128 | 0.058128 | 0.0 | 1.38 Other | | 0.009498 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207254 ave 207254 max 207254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207254 Ave neighs/atom = 103.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886967221767, Press = -0.646439866574769 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 291.68481 -8501.7375 0 -8426.3687 3011.3375 23717.575 205000 291.60685 -8502.6813 0 -8427.3327 2557.9355 23722.68 Loop time of 4.39637 on 1 procs for 1000 steps with 2000 atoms Performance: 19.653 ns/day, 1.221 hours/ns, 227.461 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.306 | 4.306 | 4.306 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019581 | 0.019581 | 0.019581 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.061089 | 0.061089 | 0.061089 | 0.0 | 1.39 Other | | 0.00972 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207515 ave 207515 max 207515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207515 Ave neighs/atom = 103.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900981243676, Press = -0.842674840530559 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 291.60685 -8502.6813 0 -8427.3327 2557.9355 23722.68 206000 299.11388 -8501.9161 0 -8424.6277 982.2998 23750.913 Loop time of 4.28912 on 1 procs for 1000 steps with 2000 atoms Performance: 20.144 ns/day, 1.191 hours/ns, 233.148 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2016 | 4.2016 | 4.2016 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018901 | 0.018901 | 0.018901 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.059158 | 0.059158 | 0.059158 | 0.0 | 1.38 Other | | 0.009393 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207719 ave 207719 max 207719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207719 Ave neighs/atom = 103.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910024264349, Press = -0.712590808572854 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 299.11388 -8501.9161 0 -8424.6277 982.2998 23750.913 207000 290.4808 -8501.1403 0 -8426.0826 601.34163 23753.595 Loop time of 4.34987 on 1 procs for 1000 steps with 2000 atoms Performance: 19.863 ns/day, 1.208 hours/ns, 229.892 timesteps/s 97.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2646 | 4.2646 | 4.2646 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018165 | 0.018165 | 0.018165 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057659 | 0.057659 | 0.057659 | 0.0 | 1.33 Other | | 0.0094 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207049 ave 207049 max 207049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207049 Ave neighs/atom = 103.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928779161331, Press = -0.711796405034707 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 290.4808 -8501.1403 0 -8426.0826 601.34163 23753.595 208000 294.39071 -8502.4968 0 -8426.4289 -202.48123 23765.372 Loop time of 4.86843 on 1 procs for 1000 steps with 2000 atoms Performance: 17.747 ns/day, 1.352 hours/ns, 205.405 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7627 | 4.7627 | 4.7627 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018966 | 0.018966 | 0.018966 | 0.0 | 0.39 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.076954 | 0.076954 | 0.076954 | 0.0 | 1.58 Other | | 0.009758 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206967 ave 206967 max 206967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206967 Ave neighs/atom = 103.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931799684141, Press = -0.778502624392434 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 294.39071 -8502.4968 0 -8426.4289 -202.48123 23765.372 209000 286.6247 -8502.5527 0 -8428.4914 -0.68691474 23762.575 Loop time of 6.02275 on 1 procs for 1000 steps with 2000 atoms Performance: 14.346 ns/day, 1.673 hours/ns, 166.037 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.909 | 5.909 | 5.909 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021506 | 0.021506 | 0.021506 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.082069 | 0.082069 | 0.082069 | 0.0 | 1.36 Other | | 0.01018 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206921 ave 206921 max 206921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206921 Ave neighs/atom = 103.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943662478799, Press = -0.924370490566781 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 286.6247 -8502.5527 0 -8428.4914 -0.68691474 23762.575 210000 298.19272 -8499.1218 0 -8422.0715 -1114.0296 23784.428 Loop time of 6.74903 on 1 procs for 1000 steps with 2000 atoms Performance: 12.802 ns/day, 1.875 hours/ns, 148.169 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6218 | 6.6218 | 6.6218 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028032 | 0.028032 | 0.028032 | 0.0 | 0.42 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.089526 | 0.089526 | 0.089526 | 0.0 | 1.33 Other | | 0.009628 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207329 ave 207329 max 207329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207329 Ave neighs/atom = 103.665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952127292388, Press = -1.20078423421756 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 298.19272 -8499.1218 0 -8422.0715 -1114.0296 23784.428 211000 294.26763 -8505.0098 0 -8428.9737 -745.59917 23767.468 Loop time of 5.7615 on 1 procs for 1000 steps with 2000 atoms Performance: 14.996 ns/day, 1.600 hours/ns, 173.566 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6467 | 5.6467 | 5.6467 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020284 | 0.020284 | 0.020284 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.08461 | 0.08461 | 0.08461 | 0.0 | 1.47 Other | | 0.009933 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206403 ave 206403 max 206403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206403 Ave neighs/atom = 103.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.959396277919, Press = -0.934294342400295 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 294.26763 -8505.0098 0 -8428.9737 -745.59917 23767.468 212000 295.54389 -8502.8862 0 -8426.5203 -1442.027 23783.108 Loop time of 5.86789 on 1 procs for 1000 steps with 2000 atoms Performance: 14.724 ns/day, 1.630 hours/ns, 170.419 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7264 | 5.7264 | 5.7264 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045373 | 0.045373 | 0.045373 | 0.0 | 0.77 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.086169 | 0.086169 | 0.086169 | 0.0 | 1.47 Other | | 0.00989 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207268 ave 207268 max 207268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207268 Ave neighs/atom = 103.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952702782621, Press = -0.75414156460944 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 295.54389 -8502.8862 0 -8426.5203 -1442.027 23783.108 213000 289.36058 -8503.2854 0 -8428.5172 -959.92805 23772.221 Loop time of 5.1022 on 1 procs for 1000 steps with 2000 atoms Performance: 16.934 ns/day, 1.417 hours/ns, 195.994 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0066 | 5.0066 | 5.0066 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027257 | 0.027257 | 0.027257 | 0.0 | 0.53 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.058727 | 0.058727 | 0.058727 | 0.0 | 1.15 Other | | 0.009644 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206797 ave 206797 max 206797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206797 Ave neighs/atom = 103.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954165438726, Press = -0.744233978515047 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 289.36058 -8503.2854 0 -8428.5172 -959.92805 23772.221 214000 299.78906 -8502.1427 0 -8424.6799 -2951.2325 23801.065 Loop time of 4.68978 on 1 procs for 1000 steps with 2000 atoms Performance: 18.423 ns/day, 1.303 hours/ns, 213.230 timesteps/s 91.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5932 | 4.5932 | 4.5932 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027558 | 0.027558 | 0.027558 | 0.0 | 0.59 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059466 | 0.059466 | 0.059466 | 0.0 | 1.27 Other | | 0.009582 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207120 ave 207120 max 207120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207120 Ave neighs/atom = 103.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96776320347, Press = -0.868793210463194 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 299.78906 -8502.1427 0 -8424.6799 -2951.2325 23801.065 215000 296.01134 -8501.8232 0 -8425.3365 -3815.4223 23813.618 Loop time of 5.87121 on 1 procs for 1000 steps with 2000 atoms Performance: 14.716 ns/day, 1.631 hours/ns, 170.323 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7375 | 5.7375 | 5.7375 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030802 | 0.030802 | 0.030802 | 0.0 | 0.52 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.077037 | 0.077037 | 0.077037 | 0.0 | 1.31 Other | | 0.02582 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206673 ave 206673 max 206673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206673 Ave neighs/atom = 103.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973872408175, Press = -0.723826465972991 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 296.01134 -8501.8232 0 -8425.3365 -3815.4223 23813.618 216000 284.18661 -8501.8174 0 -8428.3861 -1575.4157 23776.398 Loop time of 4.78641 on 1 procs for 1000 steps with 2000 atoms Performance: 18.051 ns/day, 1.330 hours/ns, 208.925 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6842 | 4.6842 | 4.6842 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.058093 | 0.058093 | 0.058093 | 0.0 | 1.21 Other | | 0.02563 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206179 ave 206179 max 206179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206179 Ave neighs/atom = 103.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985956330875, Press = -0.610125632417145 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 284.18661 -8501.8174 0 -8428.3861 -1575.4157 23776.398 217000 296.59679 -8502.8543 0 -8426.2164 -1327.6759 23774.025 Loop time of 5.57544 on 1 procs for 1000 steps with 2000 atoms Performance: 15.497 ns/day, 1.549 hours/ns, 179.358 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4559 | 5.4559 | 5.4559 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019995 | 0.019995 | 0.019995 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.088994 | 0.088994 | 0.088994 | 0.0 | 1.60 Other | | 0.01058 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206349 ave 206349 max 206349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206349 Ave neighs/atom = 103.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985683081324, Press = -0.620558171429242 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 296.59679 -8502.8543 0 -8426.2164 -1327.6759 23774.025 218000 295.73301 -8503.6889 0 -8427.2742 -1349.9116 23775.552 Loop time of 5.38062 on 1 procs for 1000 steps with 2000 atoms Performance: 16.058 ns/day, 1.495 hours/ns, 185.852 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2491 | 5.2491 | 5.2491 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029137 | 0.029137 | 0.029137 | 0.0 | 0.54 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092715 | 0.092715 | 0.092715 | 0.0 | 1.72 Other | | 0.009693 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206676 ave 206676 max 206676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206676 Ave neighs/atom = 103.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980034976722, Press = -0.600422122391361 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218000 295.73301 -8503.6889 0 -8427.2742 -1349.9116 23775.552 219000 298.46596 -8499.3269 0 -8422.2059 -2041.8814 23798.835 Loop time of 5.40602 on 1 procs for 1000 steps with 2000 atoms Performance: 15.982 ns/day, 1.502 hours/ns, 184.979 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2941 | 5.2941 | 5.2941 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 0.34 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.083914 | 0.083914 | 0.083914 | 0.0 | 1.55 Other | | 0.009602 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207016 ave 207016 max 207016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207016 Ave neighs/atom = 103.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990434172113, Press = -0.723149385222202 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219000 298.46596 -8499.3269 0 -8422.2059 -2041.8814 23798.835 220000 292.69822 -8502.0426 0 -8426.412 -6092.3624 23850.57 Loop time of 5.282 on 1 procs for 1000 steps with 2000 atoms Performance: 16.357 ns/day, 1.467 hours/ns, 189.322 timesteps/s 84.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.167 | 5.167 | 5.167 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031549 | 0.031549 | 0.031549 | 0.0 | 0.60 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.073565 | 0.073565 | 0.073565 | 0.0 | 1.39 Other | | 0.009834 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206435 ave 206435 max 206435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206435 Ave neighs/atom = 103.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.99047989715, Press = -0.751325964301443 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220000 292.69822 -8502.0426 0 -8426.412 -6092.3624 23850.57 221000 290.24648 -8501.6221 0 -8426.625 -2994.8172 23806.121 Loop time of 5.38076 on 1 procs for 1000 steps with 2000 atoms Performance: 16.057 ns/day, 1.495 hours/ns, 185.847 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2927 | 5.2927 | 5.2927 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01893 | 0.01893 | 0.01893 | 0.0 | 0.35 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.059573 | 0.059573 | 0.059573 | 0.0 | 1.11 Other | | 0.009555 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205566 ave 205566 max 205566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205566 Ave neighs/atom = 102.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993162808798, Press = -0.453536770232789 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221000 290.24648 -8501.6221 0 -8426.625 -2994.8172 23806.121 222000 297.33322 -8504.3786 0 -8427.5504 -1953.3039 23785.048 Loop time of 5.32676 on 1 procs for 1000 steps with 2000 atoms Performance: 16.220 ns/day, 1.480 hours/ns, 187.731 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2038 | 5.2038 | 5.2038 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 0.35 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.094715 | 0.094715 | 0.094715 | 0.0 | 1.78 Other | | 0.009406 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206369 ave 206369 max 206369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206369 Ave neighs/atom = 103.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.997268484813, Press = -0.465736524915415 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222000 297.33322 -8504.3786 0 -8427.5504 -1953.3039 23785.048 223000 299.20685 -8502.4249 0 -8425.1126 -1346.5001 23780.134 Loop time of 4.15042 on 1 procs for 1000 steps with 2000 atoms Performance: 20.817 ns/day, 1.153 hours/ns, 240.940 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0665 | 4.0665 | 4.0665 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.056487 | 0.056487 | 0.056487 | 0.0 | 1.36 Other | | 0.00937 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207070 ave 207070 max 207070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207070 Ave neighs/atom = 103.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993689930777, Press = -0.485472097120644 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223000 299.20685 -8502.4249 0 -8425.1126 -1346.5001 23780.134 224000 284.26154 -8502.0451 0 -8428.5945 -644.9742 23771.786 Loop time of 4.27869 on 1 procs for 1000 steps with 2000 atoms Performance: 20.193 ns/day, 1.189 hours/ns, 233.717 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.192 | 4.192 | 4.192 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 0.43 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058971 | 0.058971 | 0.058971 | 0.0 | 1.38 Other | | 0.009319 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206923 ave 206923 max 206923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206923 Ave neighs/atom = 103.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984998025656, Press = -0.444434653365184 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224000 284.26154 -8502.0451 0 -8428.5945 -644.9742 23771.786 225000 290.40039 -8503.4862 0 -8428.4494 -1013.064 23772.606 Loop time of 4.34575 on 1 procs for 1000 steps with 2000 atoms Performance: 19.881 ns/day, 1.207 hours/ns, 230.110 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2567 | 4.2567 | 4.2567 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019196 | 0.019196 | 0.019196 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060336 | 0.060336 | 0.060336 | 0.0 | 1.39 Other | | 0.009485 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206794 ave 206794 max 206794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206794 Ave neighs/atom = 103.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981241408121, Press = -0.349741443341955 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 225000 290.40039 -8503.4862 0 -8428.4494 -1013.064 23772.606 226000 301.07835 -8502.3094 0 -8424.5134 -1454.5511 23784.493 Loop time of 4.16145 on 1 procs for 1000 steps with 2000 atoms Performance: 20.762 ns/day, 1.156 hours/ns, 240.301 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0767 | 4.0767 | 4.0767 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018181 | 0.018181 | 0.018181 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.057153 | 0.057153 | 0.057153 | 0.0 | 1.37 Other | | 0.009365 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206815 ave 206815 max 206815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206815 Ave neighs/atom = 103.407 Neighbor list builds = 0 Dangerous builds = 0 23760.8169761327 ALL DONE Total wall time: 0:21:38