LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.61107 5.61107 5.61107 Created orthogonal box = (0 0 0) to (56.1107 56.1107 56.1107) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.5395 ghost atom cutoff = 16.5395 binsize = 8.26975, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.844 | 7.844 | 7.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -85582.733 0 -85431.2 916.27685 176659.81 1000 311.22796 -85433.703 0 -85272.825 456.19652 176873.58 Loop time of 30.3464 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.430 hours/ns, 32.953 timesteps/s 44.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.021 | 30.021 | 30.021 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088392 | 0.088392 | 0.088392 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.21629 | 0.21629 | 0.21629 | 0.0 | 0.71 Other | | 0.02028 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11097e+06 ave 1.11097e+06 max 1.11097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1110968 Ave neighs/atom = 277.742 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 311.22796 -85433.703 0 -85272.825 456.19652 176873.58 2000 293.17282 -85430.898 0 -85279.354 1297.8418 176851.52 Loop time of 27.6146 on 1 procs for 1000 steps with 4000 atoms Performance: 3.129 ns/day, 7.671 hours/ns, 36.213 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.3 | 27.3 | 27.3 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08609 | 0.08609 | 0.08609 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18501 | 0.18501 | 0.18501 | 0.0 | 0.67 Other | | 0.04389 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1171e+06 ave 1.1171e+06 max 1.1171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117099 Ave neighs/atom = 279.275 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 293.17282 -85430.898 0 -85279.354 1297.8418 176851.52 3000 299.93744 -85436.289 0 -85281.248 -1076.6488 176912.12 Loop time of 30.2477 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.402 hours/ns, 33.060 timesteps/s 44.3% CPU use with 1 MPI tasks x no o OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.024 | 29.024 | 29.024 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13874 | 0.13874 | 0.13874 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23147 | 0.23147 | 0.23147 | 0.0 | 0.79 Other | | 0.04098 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11729e+06 ave 1.11729e+06 max 1.11729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117286 Ave neighs/atom = 279.322 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 260.45306 -85456.88 0 -85322.249 3935.039 176740.66 4000 270.77982 -85457.257 0 -85317.288 -1153.2213 176884.02 Loop time of 30.5967 on 1 procs for 1000 steps with 4000 atoms Performance: 2.824 ns/day, 8.499 hours/ns, 32.683 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.188 | 30.188 | 30.188 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095539 | 0.095539 | 0.095539 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28245 | 0.28245 | 0.28245 | 0.0 | 0.92 Other | | 0.03113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1171e+06 ave 1.1171e+06 max 1.1171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117103 Ave neighs/atom = 279.276 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 270.77982 -85457.257 0 -85317.288 -1153.2213 176884.02 5000 244.31168 -85449.917 0 -85323.63 -2739.4112 176936.29 Loop time of 27.3743 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.604 hours/ns, 36.531 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.021 | 27.021 | 27.021 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082321 | 0.082321 | 0.082321 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.2462 | 0.2462 | 0.2462 | 0.0 | 0.90 Other | | 0.02439 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11706e+06 ave 1.11706e+06 max 1.11706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117060 Ave neighs/atom = 279.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.361062877689, Press = -220.398213217248 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 284.091 -85429.531 0 -85282.681 2129.1012 176830.61 6000 291.96544 -85426.996 0 -85276.076 1903.8242 176840.35 Loop time of 26.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.648 timesteps/s 51.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.139 | 26.139 | 26.139 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088592 | 0.088592 | 0.088592 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24881 | 0.24881 | 0.24881 | 0.0 | 0.94 Other | | 0.08539 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11694e+06 ave 1.11694e+06 max 1.11694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116944 Ave neighs/atom = 279.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965006213633, Press = 33.722498429903 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 291.96544 -85426.996 0 -85276.076 1903.8242 176840.35 7000 287.10861 -85428.784 0 -85280.374 842.35304 176867.28 Loop time of 21.574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.993 hours/ns, 46.352 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.226 | 21.226 | 21.226 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10281 | 0.10281 | 0.10281 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.22124 | 0.22124 | 0.22124 | 0.0 | 1.03 Other | | 0.02369 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11716e+06 ave 1.11716e+06 max 1.11716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117155 Ave neighs/atom = 279.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894766550353, Press = 3.6286697896099 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 287.10861 -85428.784 0 -85280.374 842.35304 176867.28 8000 293.47802 -85431.525 0 -85279.823 2492.7745 176817.87 Loop time of 22.7151 on 1 procs for 1000 steps with 4000 atoms Performance: 3.804 ns/day, 6.310 hours/ns, 44.024 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.408 | 22.408 | 22.408 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057181 | 0.057181 | 0.057181 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20197 | 0.20197 | 0.20197 | 0.0 | 0.89 Other | | 0.04771 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11698e+06 ave 1.11698e+06 max 1.11698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116958 Ave neighs/atom = 279.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043873062107, Press = -0.951643807140257 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 248.95101 -85449.562 0 -85320.876 1485.8312 176817.93 9000 258.1083 -85451.505 0 -85318.086 -473.45688 176871.22 Loop time of 24.568 on 1 procs for 1000 steps with 4000 atoms Performance: 3.517 ns/day, 6.824 hours/ns, 40.703 timesteps/s 53.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.209 | 24.209 | 24.209 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094892 | 0.094892 | 0.094892 | 0.0 | 0.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24116 | 0.24116 | 0.24116 | 0.0 | 0.98 Other | | 0.02334 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11705e+06 ave 1.11705e+06 max 1.11705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117052 Ave neighs/atom = 279.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.024425788539, Press = -5.57766439074086 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 258.1083 -85451.505 0 -85318.086 -473.45688 176871.22 10000 247.46114 -85450.944 0 -85323.029 -73.458073 176859.73 Loop time of 21.8425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.067 hours/ns, 45.782 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 | 21.581 | 21.581 | 21.581 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054541 | 0.054541 | 0.054541 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18777 | 0.18777 | 0.18777 | 0.0 | 0.86 Other | | 0.01939 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11708e+06 ave 1.11708e+06 max 1.11708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117084 Ave neighs/atom = 279.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792993418804, Press = -0.827440674221721 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 247.46114 -85450.944 0 -85323.029 -73.458073 176859.73 11000 252.56232 -85449.209 0 -85318.657 -837.27864 176884.04 Loop time of 27.4757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.145 ns/day, 7.632 hours/ns, 36.396 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.114 | 27.114 | 27.114 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085373 | 0.085373 | 0.085373 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23851 | 0.23851 | 0.23851 | 0.0 | 0.87 Other | | 0.03781 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11719e+06 ave 1.11719e+06 max 1.11719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117193 Ave neighs/atom = 279.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.671884357349, Press = -2.41699463591872 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 252.56232 -85449.209 0 -85318.657 -837.27864 176884.04 12000 250.53107 -85453.632 0 -85324.13 2186.3052 176793.37 Loop time of 26.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.395 hours/ns, 37.561 timesteps/s 51.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.157 | 26.157 | 26.157 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10699 | 0.10699 | 0.10699 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.28791 | 0.28791 | 0.28791 | 0.0 | 1.08 Other | | 0.0714 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11727e+06 ave 1.11727e+06 max 1.11727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117274 Ave neighs/atom = 279.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.61964310542, Press = -2.17407142751532 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 250.53107 -85453.632 0 -85324.13 2186.3052 176793.37 13000 258.25992 -85453.071 0 -85319.573 -832.52885 176879.35 Loop time of 27.0871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.190 ns/day, 7.524 hours/ns, 36.918 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.632 | 26.632 | 26.632 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086611 | 0.086611 | 0.086611 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.3411 | 0.3411 | 0.3411 | 0.0 | 1.26 Other | | 0.0273 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11696e+06 ave 1.11696e+06 max 1.11696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116964 Ave neighs/atom = 279.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.641108302447, Press = -3.13866398066601 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 258.25992 -85453.071 0 -85319.573 -832.52885 176879.35 14000 259.4089 -85449.52 0 -85315.429 948.1795 176834.3 Loop time of 26.3993 on 1 procs for 1000 steps with 4000 atoms Performance: 3.273 ns/day, 7.333 hours/ns, 37.880 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.012 | 26.012 | 26.012 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26075 | 0.26075 | 0.26075 | 0.0 | 0.99 Other | | 0.0198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11734e+06 ave 1.11734e+06 max 1.11734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117336 Ave neighs/atom = 279.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.788651194209, Press = 0.654443549817461 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 259.4089 -85449.52 0 -85315.429 948.1795 176834.3 15000 248.99468 -85448.605 0 -85319.897 2139.7505 176801.15 Loop time of 25.871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.340 ns/day, 7.186 hours/ns, 38.653 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 | 25.478 | 25.478 | 25.478 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060903 | 0.060903 | 0.060903 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29954 | 0.29954 | 0.29954 | 0.0 | 1.16 Other | | 0.03261 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11712e+06 ave 1.11712e+06 max 1.11712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117116 Ave neighs/atom = 279.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804480268032, Press = -1.09871758387574 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 248.99468 -85448.605 0 -85319.897 2139.7505 176801.15 16000 244.91907 -85448.255 0 -85321.653 840.87119 176837.33 Loop time of 26.0099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.322 ns/day, 7.225 hours/ns, 38.447 timesteps/s 52.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.634 | 25.634 | 25.634 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24206 | 0.24206 | 0.24206 | 0.0 | 0.93 Other | | 0.02323 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11706e+06 ave 1.11706e+06 max 1.11706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117064 Ave neighs/atom = 279.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813363664374, Press = -0.940585008293166 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 244.91907 -85448.255 0 -85321.653 840.87119 176837.33 17000 249.94985 -85455.903 0 -85326.701 -1729.7132 176899.93 Loop time of 22.8798 on 1 procs for 1000 steps with 4000 atoms Performance: 3.776 ns/day, 6.355 hours/ns, 43.707 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.607 | 22.607 | 22.607 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039699 | 0.039699 | 0.039699 | 0.0 | 0.17 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21372 | 0.21372 | 0.21372 | 0.0 | 0.93 Other | | 0.01912 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.117e+06 ave 1.117e+06 max 1.117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117004 Ave neighs/atom = 279.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838152147194, Press = -1.50190675829589 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 249.94985 -85455.903 0 -85326.701 -1729.7132 176899.93 18000 259.82863 -85454.231 0 -85319.923 -1077.5089 176884.73 Loop time of 24.9399 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.096 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.536 | 24.536 | 24.536 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096425 | 0.096425 | 0.096425 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25664 | 0.25664 | 0.25664 | 0.0 | 1.03 Other | | 0.0512 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11713e+06 ave 1.11713e+06 max 1.11713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117126 Ave neighs/atom = 279.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.759329681852, Press = -0.96229519402407 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 259.82863 -85454.231 0 -85319.923 -1077.5089 176884.73 19000 253.54001 -85456.705 0 -85325.648 1349.0257 176812.75 Loop time of 22.5565 on 1 procs for 1000 steps with 4000 atoms Performance: 3.830 ns/day, 6.266 hours/ns, 44.333 timesteps/s 57.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.29 | 22.29 | 22.29 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10317 | 0.10317 | 0.10317 | 0.0 | 0.46 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.58 Other | | 0.03175 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11704e+06 ave 1.11704e+06 max 1.11704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117042 Ave neighs/atom = 279.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.704218548882, Press = -1.04850201301402 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 253.54001 -85456.705 0 -85325.648 1349.0257 176812.75 20000 249.85696 -85450.63 0 -85321.476 -68.287581 176860.08 Loop time of 18.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.751 ns/day, 5.051 hours/ns, 54.994 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.927 | 17.927 | 17.927 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058156 | 0.058156 | 0.058156 | 0.0 | 0.32 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 0.91 Other | | 0.03384 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11725e+06 ave 1.11725e+06 max 1.11725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117250 Ave neighs/atom = 279.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.764690798413, Press = -0.562855651648574 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 249.85696 -85450.63 0 -85321.476 -68.287581 176860.08 21000 251.72288 -85448.086 0 -85317.968 -408.25926 176873.33 Loop time of 19.7864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.367 ns/day, 5.496 hours/ns, 50.540 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.531 | 19.531 | 19.531 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057369 | 0.057369 | 0.057369 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17499 | 0.17499 | 0.17499 | 0.0 | 0.88 Other | | 0.02281 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11711e+06 ave 1.11711e+06 max 1.11711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117114 Ave neighs/atom = 279.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.833194994062, Press = -1.01979060185485 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 251.72288 -85448.086 0 -85317.968 -408.25926 176873.33 22000 256.78224 -85456.05 0 -85323.316 -398.33085 176862.85 Loop time of 16.3874 on 1 procs for 1000 steps with 4000 atoms Performance: 5.272 ns/day, 4.552 hours/ns, 61.022 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.195 | 16.195 | 16.195 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042882 | 0.042882 | 0.042882 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13023 | 0.13023 | 0.13023 | 0.0 | 0.79 Other | | 0.01954 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.117e+06 ave 1.117e+06 max 1.117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116997 Ave neighs/atom = 279.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.915858507941, Press = -0.756167757761307 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 256.78224 -85456.05 0 -85323.316 -398.33085 176862.85 23000 247.62796 -85446.868 0 -85318.866 -1456.5118 176904.09 Loop time of 27.5003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.142 ns/day, 7.639 hours/ns, 36.363 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 | 27.189 | 27.189 | 27.189 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068627 | 0.068627 | 0.068627 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20599 | 0.20599 | 0.20599 | 0.0 | 0.75 Other | | 0.03613 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11687e+06 ave 1.11687e+06 max 1.11687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116872 Ave neighs/atom = 279.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897046240214, Press = -1.17750816137659 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 247.62796 -85446.868 0 -85318.866 -1456.5118 176904.09 24000 247.47738 -85450.324 0 -85322.4 -157.7304 176863.12 Loop time of 27.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.652 hours/ns, 36.299 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 | 27.132 | 27.132 | 27.132 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.27713 | 0.27713 | 0.27713 | 0.0 | 1.01 Other | | 0.03591 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11694e+06 ave 1.11694e+06 max 1.11694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116945 Ave neighs/atom = 279.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903413704157, Press = -0.647800594070509 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 247.47738 -85450.324 0 -85322.4 -157.7304 176863.12 25000 250.48251 -85448.441 0 -85318.964 2817.5 176782.59 Loop time of 25.8186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.346 ns/day, 7.172 hours/ns, 38.732 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.499 | 25.499 | 25.499 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072312 | 0.072312 | 0.072312 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22276 | 0.22276 | 0.22276 | 0.0 | 0.86 Other | | 0.02399 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1171e+06 ave 1.1171e+06 max 1.1171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117099 Ave neighs/atom = 279.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922977932646, Press = -0.468632965556019 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 250.48251 -85448.441 0 -85318.964 2817.5 176782.59 26000 254.74164 -85453.854 0 -85322.176 -1758.9022 176903.85 Loop time of 21.6206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.252 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.367 | 21.367 | 21.367 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042678 | 0.042678 | 0.042678 | 0.0 | 0.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19117 | 0.19117 | 0.19117 | 0.0 | 0.88 Other | | 0.01971 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11711e+06 ave 1.11711e+06 max 1.11711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117114 Ave neighs/atom = 279.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961595622538, Press = -1.04252193054182 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.74164 -85453.854 0 -85322.176 -1758.9022 176903.85 27000 251.40669 -85449.972 0 -85320.017 -849.6975 176883.45 Loop time of 22.6593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.132 timesteps/s 58.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.375 | 22.375 | 22.375 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04225 | 0.04225 | 0.04225 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22271 | 0.22271 | 0.22271 | 0.0 | 0.98 Other | | 0.01965 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11722e+06 ave 1.11722e+06 max 1.11722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117219 Ave neighs/atom = 279.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040093222691, Press = -0.253493331167746 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.40669 -85449.972 0 -85320.017 -849.6975 176883.45 28000 255.3515 -85449.77 0 -85317.776 976.69218 176832.66 Loop time of 27.633 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.676 hours/ns, 36.189 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 | 27.291 | 27.291 | 27.291 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097926 | 0.097926 | 0.097926 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20782 | 0.20782 | 0.20782 | 0.0 | 0.75 Other | | 0.03642 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11712e+06 ave 1.11712e+06 max 1.11712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117117 Ave neighs/atom = 279.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.068861207837, Press = -0.706744795398637 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 255.3515 -85449.77 0 -85317.776 976.69218 176832.66 29000 250.73502 -85452.852 0 -85323.244 245.70197 176848.64 Loop time of 27.5419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.651 hours/ns, 36.308 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.195 | 27.195 | 27.195 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12031 | 0.12031 | 0.12031 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20638 | 0.20638 | 0.20638 | 0.0 | 0.75 Other | | 0.02019 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11706e+06 ave 1.11706e+06 max 1.11706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117064 Ave neighs/atom = 279.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.133668335048, Press = -0.884127370966398 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 250.73502 -85452.852 0 -85323.244 245.70197 176848.64 30000 253.01747 -85452.433 0 -85321.645 -1547.9729 176899.81 Loop time of 27.6259 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.674 hours/ns, 36.198 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 | 27.315 | 27.315 | 27.315 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076512 | 0.076512 | 0.076512 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21422 | 0.21422 | 0.21422 | 0.0 | 0.78 Other | | 0.02029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11688e+06 ave 1.11688e+06 max 1.11688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116880 Ave neighs/atom = 279.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.133535473378, Press = -0.919665606522664 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 253.01747 -85452.433 0 -85321.645 -1547.9729 176899.81 31000 251.41775 -85451.208 0 -85321.247 -133.81633 176861.62 Loop time of 27.719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.117 ns/day, 7.700 hours/ns, 36.076 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 | 27.372 | 27.372 | 27.372 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059803 | 0.059803 | 0.059803 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23501 | 0.23501 | 0.23501 | 0.0 | 0.85 Other | | 0.0517 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1172e+06 ave 1.1172e+06 max 1.1172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117198 Ave neighs/atom = 279.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.060527210947, Press = -0.433184728155407 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 251.41775 -85451.208 0 -85321.247 -133.81633 176861.62 32000 249.20551 -85452.179 0 -85323.361 753.35321 176835.26 Loop time of 26.7093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.440 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.422 | 26.422 | 26.422 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044178 | 0.044178 | 0.044178 | 0.0 | 0.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22357 | 0.22357 | 0.22357 | 0.0 | 0.84 Other | | 0.01962 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11701e+06 ave 1.11701e+06 max 1.11701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117008 Ave neighs/atom = 279.252 Neighbor list builds = 0 Dangerous builds = 0 176857.602442126 ALL DONE Total wall time: 0:13:26 un ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 293.40507 -85435.471 0 -85283.806 -1364.1345 176920.91 33000 295.20745 -85432.806 0 -85280.21 -1326.2414 176923.46 Loop time of 25.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.010 hours/ns, 39.623 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 | 24.936 | 24.936 | 24.936 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068696 | 0.068696 | 0.068696 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20195 | 0.20195 | 0.20195 | 0.0 | 0.80 Other | | 0.03149 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11709e+06 ave 1.11709e+06 max 1.11709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117088 Ave neighs/atom = 279.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39851128775, Press = 0.429013063860768 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 295.20745 -85432.806 0 -85280.21 -1326.2414 176923.46 34000 301.88484 -85429.968 0 -85273.92 33.731473 176889.62 Loop time of 24.9267 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.924 hours/ns, 40.118 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.425 | 24.425 | 24.425 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12582 | 0.12582 | 0.12582 | 0.0 | 0.50 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.35644 | 0.35644 | 0.35644 | 0.0 | 1.43 Other | | 0.01911 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11714e+06 ave 1.11714e+06 max 1.11714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117143 Ave neighs/atom = 279.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416082413764, Press = 0.749615495221642 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 301.88484 -85429.968 0 -85273.92 33.731473 176889.62 35000 289.28794 -85432.19 0 -85282.654 380.56072 176875.9 Loop time of 19.0234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.567 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 | 18.776 | 18.776 | 18.776 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040092 | 0.040092 | 0.040092 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17103 | 0.17103 | 0.17103 | 0.0 | 0.90 Other | | 0.03614 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1172e+06 ave 1.1172e+06 max 1.1172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117205 Ave neighs/atom = 279.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424641454068, Press = 0.452913523702901 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 289.28794 -85432.19 0 -85282.654 380.56072 176875.9 36000 295.98127 -85430.646 0 -85277.65 513.24351 176875.07 Loop time of 18.6379 on 1 procs for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.654 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 | 18.446 | 18.446 | 18.446 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041499 | 0.041499 | 0.041499 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12001 | 0.12001 | 0.12001 | 0.0 | 0.64 Other | | 0.02992 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11701e+06 ave 1.11701e+06 max 1.11701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117011 Ave neighs/atom = 279.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.372667550283, Press = 0.130679292092076 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 295.98127 -85430.646 0 -85277.65 513.24351 176875.07 37000 285.817 -85430.433 0 -85282.691 814.86586 176866.01 Loop time of 21.5415 on 1 procs for 1000 steps with 4000 atoms Performance: 4.011 ns/day, 5.984 hours/ns, 46.422 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 | 21.28 | 21.28 | 21.28 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057345 | 0.057345 | 0.057345 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 0.79 Other | | 0.03396 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11701e+06 ave 1.11701e+06 max 1.11701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117008 Ave neighs/atom = 279.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329573959044, Press = 0.392557385794177 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 285.817 -85430.433 0 -85282.691 814.86586 176866.01 38000 292.75947 -85428.47 0 -85277.139 807.74603 176869.25 Loop time of 17.9358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.817 ns/day, 4.982 hours/ns, 55.754 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.669 | 17.669 | 17.669 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082216 | 0.082216 | 0.082216 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16489 | 0.16489 | 0.16489 | 0.0 | 0.92 Other | | 0.01966 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11726e+06 ave 1.11726e+06 max 1.11726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117265 Ave neighs/atom = 279.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.31881500762, Press = 0.473464917059362 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 292.75947 -85428.47 0 -85277.139 807.74603 176869.25 39000 294.05749 -85429.323 0 -85277.322 538.18492 176875.79 Loop time of 19.0365 on 1 procs for 1000 steps with 4000 atoms Performance: 4.539 ns/day, 5.288 hours/ns, 52.531 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.802 | 18.802 | 18.802 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052678 | 0.052678 | 0.052678 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14714 | 0.14714 | 0.14714 | 0.0 | 0.77 Other | | 0.03505 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11703e+06 ave 1.11703e+06 max 1.11703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117033 Ave neighs/atom = 279.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300627981149, Press = 0.542719160826452 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 294.05749 -85429.323 0 -85277.322 538.18492 176875.79 40000 294.88524 -85432.171 0 -85279.742 166.02726 176882.63 Loop time of 21.5534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.009 ns/day, 5.987 hours/ns, 46.396 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 | 21.262 | 21.262 | 21.262 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040797 | 0.040797 | 0.040797 | 0.0 | 0.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20295 | 0.20295 | 0.20295 | 0.0 | 0.94 Other | | 0.04786 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11714e+06 ave 1.11714e+06 max 1.11714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117140 Ave neighs/atom = 279.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.34531915888, Press = 0.497876104299314 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 294.88524 -85432.171 0 -85279.742 166.02726 176882.63 41000 295.84381 -85429.124 0 -85276.199 330.10722 176882.15 Loop time of 22.0617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.916 ns/day, 6.128 hours/ns, 45.327 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.774 | 21.774 | 21.774 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057986 | 0.057986 | 0.057986 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20972 | 0.20972 | 0.20972 | 0.0 | 0.95 Other | | 0.01957 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.117e+06 ave 1.117e+06 max 1.117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117003 Ave neighs/atom = 279.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363576152659, Press = 0.365835360999863 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 295.84381 -85429.124 0 -85276.199 330.10722 176882.15 42000 289.1838 -85429.817 0 -85280.335 -2182.2759 176951.1 Loop time of 19.1102 on 1 procs for 1000 steps with 4000 atoms Performance: 4.521 ns/day, 5.308 hours/ns, 52.328 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.828 | 18.828 | 18.828 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04205 | 0.04205 | 0.04205 | 0.0 | 0.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.22126 | 0.22126 | 0.22126 | 0.0 | 1.16 Other | | 0.01922 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11706e+06 ave 1.11706e+06 max 1.11706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117058 Ave neighs/atom = 279.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377378971682, Press = 0.331179727433187 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 289.1838 -85429.817 0 -85280.335 -2182.2759 176951.1 43000 296.88322 -85427.287 0 -85273.824 -1358.4515 176932.11 Loop time of 21.9922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.929 ns/day, 6.109 hours/ns, 45.471 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.703 | 21.703 | 21.703 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062974 | 0.062974 | 0.062974 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17424 | 0.17424 | 0.17424 | 0.0 | 0.79 Other | | 0.05236 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11716e+06 ave 1.11716e+06 max 1.11716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117159 Ave neighs/atom = 279.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386247101869, Press = 0.30675160373602 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 296.88322 -85427.287 0 -85273.824 -1358.4515 176932.11 44000 291.35435 -85430.161 0 -85279.557 -469.30911 176902.77 Loop time of 18.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.282 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 | 18.169 | 18.169 | 18.169 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072048 | 0.072048 | 0.072048 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.88 Other | | 0.01921 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11725e+06 ave 1.11725e+06 max 1.11725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117246 Ave neighs/atom = 279.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417235720362, Press = 0.254246178156611 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 291.35435 -85430.161 0 -85279.557 -469.30911 176902.77 45000 296.88257 -85431.058 0 -85277.596 -1942.4771 176943.52 Loop time of 16.6805 on 1 procs for 1000 steps with 4000 atoms Performance: 5.180 ns/day, 4.633 hours/ns, 59.950 timesteps/s 76.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.457 | 16.457 | 16.457 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040062 | 0.040062 | 0.040062 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1546 | 0.1546 | 0.1546 | 0.0 | 0.93 Other | | 0.02926 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11726e+06 ave 1.11726e+06 max 1.11726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117255 Ave neighs/atom = 279.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408621232211, Press = 0.0622197109775091 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 296.88257 -85431.058 0 -85277.596 -1942.4771 176943.52 46000 290.90422 -85434.261 0 -85283.889 -962.68201 176910.85 Loop time of 17.3422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.982 ns/day, 4.817 hours/ns, 57.663 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 | 17.142 | 17.142 | 17.142 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039179 | 0.039179 | 0.039179 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.82 Other | | 0.01899 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11726e+06 ave 1.11726e+06 max 1.11726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117264 Ave neighs/atom = 279.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383638886217, Press = 0.223310944719048 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 290.90422 -85434.261 0 -85283.889 -962.68201 176910.85 47000 295.41645 -85431.18 0 -85278.476 133.92126 176884.98 Loop time of 17.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 5.072 ns/day, 4.732 hours/ns, 58.702 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 | 16.806 | 16.806 | 16.806 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084821 | 0.084821 | 0.084821 | 0.0 | 0.50 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12473 | 0.12473 | 0.12473 | 0.0 | 0.73 Other | | 0.01965 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11706e+06 ave 1.11706e+06 max 1.11706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117060 Ave neighs/atom = 279.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378317240562, Press = 0.20865042129339 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 295.41645 -85431.18 0 -85278.476 133.92126 176884.98 48000 292.53595 -85431.881 0 -85280.666 -32.218969 176888.52 Loop time of 19.8677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.349 ns/day, 5.519 hours/ns, 50.333 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.555 | 19.555 | 19.555 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081635 | 0.081635 | 0.081635 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.21207 | 0.21207 | 0.21207 | 0.0 | 1.07 Other | | 0.0192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11734e+06 ave 1.11734e+06 max 1.11734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117337 Ave neighs/atom = 279.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3743971654, Press = -0.00682324108850707 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 292.53595 -85431.881 0 -85280.666 -32.218969 176888.52 49000 292.41055 -85428.635 0 -85277.485 -0.1066482 176891.77 Loop time of 16.5342 on 1 procs for 1000 steps with 4000 atoms Performance: 5.226 ns/day, 4.593 hours/ns, 60.481 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 | 16.3 | 16.3 | 16.3 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04579 | 0.04579 | 0.04579 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16848 | 0.16848 | 0.16848 | 0.0 | 1.02 Other | | 0.01955 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11688e+06 ave 1.11688e+06 max 1.11688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116878 Ave neighs/atom = 279.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.358757199715, Press = 0.0860191866073781 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 292.41055 -85428.635 0 -85277.485 -0.1066482 176891.77 50000 289.51666 -85431.44 0 -85281.786 -978.64567 176915.02 Loop time of 15.9385 on 1 procs for 1000 steps with 4000 atoms Performance: 5.421 ns/day, 4.427 hours/ns, 62.741 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 | 15.723 | 15.723 | 15.723 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040952 | 0.040952 | 0.040952 | 0.0 | 0.26 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.92 Other | | 0.02748 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.1172e+06 ave 1.1172e+06 max 1.1172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117195 Ave neighs/atom = 279.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395051033688, Press = 0.0843887320443673 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 289.51666 -85431.44 0 -85281.786 -978.64567 176915.02 51000 298.49247 -85432.731 0 -85278.437 -1274.4957 176922.63 Loop time of 19.8548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.366 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.589 | 19.589 | 19.589 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083632 | 0.083632 | 0.083632 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.82 Other | | 0.01936 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11708e+06 ave 1.11708e+06 max 1.11708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117075 Ave neighs/atom = 279.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387018549375, Press = 0.388215271207245 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 298.49247 -85432.731 0 -85278.437 -1274.4957 176922.63 52000 290.59116 -85432.105 0 -85281.895 -644.35146 176904.97 Loop time of 16.9918 on 1 procs for 1000 steps with 4000 atoms Performance: 5.085 ns/day, 4.720 hours/ns, 58.852 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 | 16.71 | 16.71 | 16.71 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068228 | 0.068228 | 0.068228 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.94 Other | | 0.05438 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11714e+06 ave 1.11714e+06 max 1.11714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117139 Ave neighs/atom = 279.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.393301232309, Press = 0.535444953849331 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 290.59116 -85432.105 0 -85281.895 -644.35146 176904.97 53000 293.47736 -85426.909 0 -85275.208 1345.7925 176856.29 Loop time of 16.3844 on 1 procs for 1000 steps with 4000 atoms Performance: 5.273 ns/day, 4.551 hours/ns, 61.034 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.177 | 16.177 | 16.177 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041382 | 0.041382 | 0.041382 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.146 | 0.146 | 0.146 | 0.0 | 0.89 Other | | 0.01948 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11728e+06 ave 1.11728e+06 max 1.11728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117278 Ave neighs/atom = 279.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383560149954, Press = 0.499874963482931 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 293.47736 -85426.909 0 -85275.208 1345.7925 176856.29 54000 293.89199 -85431.773 0 -85279.857 539.77382 176872.37 Loop time of 17.0736 on 1 procs for 1000 steps with 4000 atoms Performance: 5.060 ns/day, 4.743 hours/ns, 58.570 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 | 16.842 | 16.842 | 16.842 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17203 | 0.17203 | 0.17203 | 0.0 | 1.01 Other | | 0.01911 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11694e+06 ave 1.11694e+06 max 1.11694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116941 Ave neighs/atom = 279.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412600570871, Press = 0.411788897735506 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 293.89199 -85431.773 0 -85279.857 539.77382 176872.37 55000 297.88937 -85430.475 0 -85276.492 194.14986 176884.06 Loop time of 19.367 on 1 procs for 1000 steps with 4000 atoms Performance: 4.461 ns/day, 5.380 hours/ns, 51.634 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.112 | 19.112 | 19.112 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062454 | 0.062454 | 0.062454 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16092 | 0.16092 | 0.16092 | 0.0 | 0.83 Other | | 0.03139 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11727e+06 ave 1.11727e+06 max 1.11727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117267 Ave neighs/atom = 279.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417170120905, Press = 0.246156312638287 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 297.88937 -85430.475 0 -85276.492 194.14986 176884.06 56000 290.72404 -85430.754 0 -85280.475 274.05005 176880.85 Loop time of 18.1015 on 1 procs for 1000 steps with 4000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.244 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.865 | 17.865 | 17.865 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056646 | 0.056646 | 0.056646 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.89 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.117e+06 ave 1.117e+06 max 1.117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116999 Ave neighs/atom = 279.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373320909258, Press = 0.241584250392855 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 290.72404 -85430.754 0 -85280.475 274.05005 176880.85 57000 289.74271 -85430.363 0 -85280.591 -227.70357 176895.51 Loop time of 17.304 on 1 procs for 1000 steps with 4000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.790 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 | 17.088 | 17.088 | 17.088 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066766 | 0.066766 | 0.066766 | 0.0 | 0.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.76 Other | | 0.01899 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11719e+06 ave 1.11719e+06 max 1.11719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117191 Ave neighs/atom = 279.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366718940021, Press = 0.388551251014104 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 289.74271 -85430.363 0 -85280.591 -227.70357 176895.51 58000 291.86293 -85430.313 0 -85279.445 1588.5179 176844.64 Loop time of 18.5533 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.154 hours/ns, 53.899 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 | 18.255 | 18.255 | 18.255 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041903 | 0.041903 | 0.041903 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2168 | 0.2168 | 0.2168 | 0.0 | 1.17 Other | | 0.03921 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11696e+06 ave 1.11696e+06 max 1.11696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1116957 Ave neighs/atom = 279.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.323276972967, Press = 0.60667130113747 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 291.86293 -85430.313 0 -85279.445 1588.5179 176844.64 59000 291.72017 -85431.723 0 -85280.93 1945.3484 176833.13 Loop time of 17.5721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.917 ns/day, 4.881 hours/ns, 56.908 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.286 | 17.286 | 17.286 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042269 | 0.042269 | 0.042269 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19861 | 0.19861 | 0.19861 | 0.0 | 1.13 Other | | 0.04538 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11724e+06 ave 1.11724e+06 max 1.11724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117239 Ave neighs/atom = 279.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329523423009, Press = 0.364105943964104 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 291.72017 -85431.723 0 -85280.93 1945.3484 176833.13 60000 293.71924 -85429.036 0 -85277.209 905.99508 176865.83 Loop time of 16.2116 on 1 procs for 1000 steps with 4000 atoms Performance: 5.330 ns/day, 4.503 hours/ns, 61.684 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.952 | 15.952 | 15.952 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071959 | 0.071959 | 0.071959 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1435 | 0.1435 | 0.1435 | 0.0 | 0.89 Other | | 0.0441 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11723e+06 ave 1.11723e+06 max 1.11723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117234 Ave neighs/atom = 279.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362114782804, Press = 0.316968474343953 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 293.71924 -85429.036 0 -85277.209 905.99508 176865.83 61000 294.44241 -85430.202 0 -85278.001 835.9263 176866.3 Loop time of 16.7076 on 1 procs for 1000 steps with 4000 atoms Performance: 5.171 ns/day, 4.641 hours/ns, 59.853 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.497 | 16.497 | 16.497 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049881 | 0.049881 | 0.049881 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14153 | 0.14153 | 0.14153 | 0.0 | 0.85 Other | | 0.0194 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11713e+06 ave 1.11713e+06 max 1.11713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117134 Ave neighs/atom = 279.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376729089757, Press = 0.224212259596129 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 294.44241 -85430.202 0 -85278.001 835.9263 176866.3 62000 291.89665 -85433.174 0 -85282.289 -1133.42 176917.3 Loop time of 14.9902 on 1 procs for 1000 steps with 4000 atoms Performance: 5.764 ns/day, 4.164 hours/ns, 66.710 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.753 | 14.753 | 14.753 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 1.11 Other | | 0.03096 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11701e+06 ave 1.11701e+06 max 1.11701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117013 Ave neighs/atom = 279.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383931114234, Press = 0.246645305797437 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 291.89665 -85433.174 0 -85282.289 -1133.42 176917.3 63000 298.31886 -85432.043 0 -85277.839 -557.89681 176903.33 Loop time of 14.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 6.024 ns/day, 3.984 hours/ns, 69.723 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 | 14.149 | 14.149 | 14.149 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13662 | 0.13662 | 0.13662 | 0.0 | 0.95 Other | | 0.01861 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11722e+06 ave 1.11722e+06 max 1.11722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117215 Ave neighs/atom = 279.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.322846195304, Press = 0.432936422444595 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 298.31886 -85432.043 0 -85277.839 -557.89681 176903.33 64000 293.29836 -85433.155 0 -85281.546 -1025.2527 176914.36 Loop time of 12.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 6.782 ns/day, 3.539 hours/ns, 78.494 timesteps/s 97.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.568 | 12.568 | 12.568 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038518 | 0.038518 | 0.038518 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.89 Other | | 0.01951 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11718e+06 ave 1.11718e+06 max 1.11718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117176 Ave neighs/atom = 279.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.331432537266, Press = 0.468124201917649 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 293.29836 -85433.155 0 -85281.546 -1025.2527 176914.36 65000 301.56525 -85428.659 0 -85272.777 560.10046 176876.67 Loop time of 12.87 on 1 procs for 1000 steps with 4000 atoms Performance: 6.713 ns/day, 3.575 hours/ns, 77.700 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 | 12.698 | 12.698 | 12.698 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11442 | 0.11442 | 0.11442 | 0.0 | 0.89 Other | | 0.01846 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11719e+06 ave 1.11719e+06 max 1.11719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117191 Ave neighs/atom = 279.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.349082100135, Press = 0.225437129889294 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 301.56525 -85428.659 0 -85272.777 560.10046 176876.67 66000 290.84568 -85430.332 0 -85279.99 -129.05462 176892.74 Loop time of 13.1183 on 1 procs for 1000 steps with 4000 atoms Performance: 6.586 ns/day, 3.644 hours/ns, 76.229 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 | 12.935 | 12.935 | 12.935 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039951 | 0.039951 | 0.039951 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12428 | 0.12428 | 0.12428 | 0.0 | 0.95 Other | | 0.01923 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11724e+06 ave 1.11724e+06 max 1.11724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117236 Ave neighs/atom = 279.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.358187791269, Press = 0.201448163754345 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 290.84568 -85430.332 0 -85279.99 -129.05462 176892.74 67000 298.14428 -85430.102 0 -85275.988 -410.42977 176901.46 Loop time of 12.7388 on 1 procs for 1000 steps with 4000 atoms Performance: 6.782 ns/day, 3.539 hours/ns, 78.500 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.566 | 12.566 | 12.566 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038714 | 0.038714 | 0.038714 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1152 | 0.1152 | 0.1152 | 0.0 | 0.90 Other | | 0.01922 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11702e+06 ave 1.11702e+06 max 1.11702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117017 Ave neighs/atom = 279.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.38781927518, Press = 0.249084189004994 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 298.14428 -85430.102 0 -85275.988 -410.42977 176901.46 68000 297.47698 -85431.114 0 -85277.345 606.66087 176871.8 Loop time of 12.6251 on 1 procs for 1000 steps with 4000 atoms Performance: 6.843 ns/day, 3.507 hours/ns, 79.207 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 | 12.453 | 12.453 | 12.453 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038779 | 0.038779 | 0.038779 | 0.0 | 0.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.90 Other | | 0.01871 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11711e+06 ave 1.11711e+06 max 1.11711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117108 Ave neighs/atom = 279.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386329255227, Press = 0.204381808150349 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 297.47698 -85431.114 0 -85277.345 606.66087 176871.8 69000 295.55122 -85431.867 0 -85279.093 329.81343 176878.27 Loop time of 12.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 6.861 ns/day, 3.498 hours/ns, 79.406 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 | 12.422 | 12.422 | 12.422 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038493 | 0.038493 | 0.038493 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1147 | 0.1147 | 0.1147 | 0.0 | 0.91 Other | | 0.0185 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11708e+06 ave 1.11708e+06 max 1.11708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117078 Ave neighs/atom = 279.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397753191666, Press = 0.19659684575136 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 295.55122 -85431.867 0 -85279.093 329.81343 176878.27 70000 290.89299 -85430.529 0 -85280.163 967.53238 176861.56 Loop time of 12.5569 on 1 procs for 1000 steps with 4000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.638 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 | 12.386 | 12.386 | 12.386 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038382 | 0.038382 | 0.038382 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1141 | 0.1141 | 0.1141 | 0.0 | 0.91 Other | | 0.01862 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11715e+06 ave 1.11715e+06 max 1.11715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117147 Ave neighs/atom = 279.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402012203043, Press = -0.00297752425209649 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 290.89299 -85430.529 0 -85280.163 967.53238 176861.56 71000 292.47561 -85427.322 0 -85276.138 157.12547 176888.71 Loop time of 20.236 on 1 procs for 1000 steps with 4000 atoms Performance: 4.270 ns/day, 5.621 hours/ns, 49.417 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.966 | 19.966 | 19.966 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052427 | 0.052427 | 0.052427 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16956 | 0.16956 | 0.16956 | 0.0 | 0.84 Other | | 0.04762 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11715e+06 ave 1.11715e+06 max 1.11715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117154 Ave neighs/atom = 279.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409812699533, Press = 0.0281914540727708 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 292.47561 -85427.322 0 -85276.138 157.12547 176888.71 72000 285.91094 -85432 0 -85284.209 732.66866 176865.77 Loop time of 20.6067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.528 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 | 20.359 | 20.359 | 20.359 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054191 | 0.054191 | 0.054191 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17387 | 0.17387 | 0.17387 | 0.0 | 0.84 Other | | 0.01955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11705e+06 ave 1.11705e+06 max 1.11705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117048 Ave neighs/atom = 279.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397523321523, Press = 0.15980366919137 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 285.91094 -85432 0 -85284.209 732.66866 176865.77 73000 292.74714 -85429.838 0 -85278.514 426.93408 176877.97 Loop time of 20.1924 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.523 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.932 | 19.932 | 19.932 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069323 | 0.069323 | 0.069323 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.85 Other | | 0.02007 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11707e+06 ave 1.11707e+06 max 1.11707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117071 Ave neighs/atom = 279.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368554270985, Press = 0.132770659746084 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 292.74714 -85429.838 0 -85278.514 426.93408 176877.97 74000 285.81689 -85434.598 0 -85286.856 -242.57423 176889.81 Loop time of 19.4363 on 1 procs for 1000 steps with 4000 atoms Performance: 4.445 ns/day, 5.399 hours/ns, 51.450 timesteps/s 67.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.202 | 19.202 | 19.202 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070681 | 0.070681 | 0.070681 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14391 | 0.14391 | 0.14391 | 0.0 | 0.74 Other | | 0.01968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11714e+06 ave 1.11714e+06 max 1.11714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117141 Ave neighs/atom = 279.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352347181077, Press = 0.157418123475988 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 285.81689 -85434.598 0 -85286.856 -242.57423 176889.81 75000 294.23942 -85431.472 0 -85279.376 240.23985 176881.21 Loop time of 15.3665 on 1 procs for 1000 steps with 4000 atoms Performance: 5.623 ns/day, 4.268 hours/ns, 65.077 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 | 15.161 | 15.161 | 15.161 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039396 | 0.039396 | 0.039396 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13455 | 0.13455 | 0.13455 | 0.0 | 0.88 Other | | 0.03161 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11713e+06 ave 1.11713e+06 max 1.11713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1117132 Ave neighs/atom = 279.283 Neighbor list builds = 0 Dangerous builds = 0 176889.16395224 ALL DONE Total wall time: 0:25:17