LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -17800 0 -17627.791 4217.4349 43614.206 1000 352.18546 -17619.857 0 -17437.809 -1933.6656 44341.892 Loop time of 22.3448 on 1 procs for 1000 steps with 4000 atoms Performance: 3.867 ns/day, 6.207 hours/ns, 44.753 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.078 | 22.078 | 22.078 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04846 | 0.04846 | 0.04846 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18703 | 0.18703 | 0.18703 | 0.0 | 0.84 Other | | 0.03122 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557552 ave 557552 max 557552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557552 Ave neighs/atom = 139.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 352.18546 -17619.857 0 -17437.809 -1933.6656 44341.892 2000 330.72499 -17625.744 0 -17454.788 292.63204 44259.994 Loop time of 20.73 on 1 procs for 1000 steps with 4000 atoms Performance: 4.168 ns/day, 5.758 hours/ns, 48.239 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 | 20.5 | 20.5 | 20.5 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034589 | 0.034589 | 0.034589 | 0.0 | 0.17 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17712 | 0.17712 | 0.17712 | 0.0 | 0.85 Other | | 0.01843 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557816 ave 557816 max 557816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557816 Ave neighs/atom = 139.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 330.72499 -17625.744 0 -17454.788 292.63204 44259.994 3000 337.63065 -17621.874 0 -17447.348 232.98978 44278.075 Loop time of 20.5272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.209 ns/day, 5.702 hours/ns, 48.716 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | minin time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.523 | 19.523 | 19.523 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050734 | 0.050734 | 0.050734 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.58 Other | | 0.03428 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559779 ave 559779 max 559779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559779 Ave neighs/atom = 139.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 303.00827 -17647.367 0 -17490.739 807.3715 44170.957 4000 294.45448 -17644.631 0 -17492.424 693.27275 44178.893 Loop time of 24.1728 on 1 procs for 1000 steps with 4000 atoms Performance: 3.574 ns/day, 6.715 hours/ns, 41.369 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 | 23.869 | 23.869 | 23.869 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059059 | 0.059059 | 0.059059 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2132 | 0.2132 | 0.2132 | 0.0 | 0.88 Other | | 0.03193 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559732 ave 559732 max 559732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559732 Ave neighs/atom = 139.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 294.45448 -17644.631 0 -17492.424 693.27275 44178.893 5000 301.20171 -17649.291 0 -17493.596 -342.55578 44191.309 Loop time of 20.5889 on 1 procs for 1000 steps with 4000 atoms Performance: 4.196 ns/day, 5.719 hours/ns, 48.570 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.339 | 20.339 | 20.339 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034304 | 0.034304 | 0.034304 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17312 | 0.17312 | 0.17312 | 0.0 | 0.84 Other | | 0.04273 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559656 ave 559656 max 559656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559656 Ave neighs/atom = 139.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.840316121634, Press = 153.992886618392 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 301.20171 -17649.291 0 -17493.596 -342.55578 44191.309 6000 297.98837 -17643.96 0 -17468.691 915.40391 44222.645 Loop time of 23.225 on 1 procs for 1000 steps with 4000 atoms Performance: 3.720 ns/day, 6.451 hours/ns, 43.057 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.938 | 22.938 | 22.938 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079963 | 0.079963 | 0.079963 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.69 Other | | 0.04602 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559325 ave 559325 max 559325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559325 Ave neighs/atom = 139.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.615854056592, Press = 21.8683233323373 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 313.9211 -17630.96 0 -17468.691 915.40391 44222.645 7000 311.10624 -17634.678 0 -17473.864 967.77169 44208.487 Loop time of 22.0005 on 1 procs for 1000 steps with 4000 atoms Performance: 3.927 ns/day, 6.111 hours/ns, 45.454 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.662 | 21.662 | 21.662 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10825 | 0.10825 | 0.10825 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.21228 | 0.21228 | 0.21228 | 0.0 | 0.96 Other | | 0.01813 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559047 ave 559047 max 559047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559047 Ave neighs/atom = 139.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139106642682, Press = -18.9999777512048 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 311.10624 -17634.678 0 -17473.864 967.77169 44208.487 8000 309.88084 -17631.481 0 -17471.3 -2622.335 44309.988 Loop time of 22.3864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.859 ns/day, 6.218 hours/ns, 44.670 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 | 22.129 | 22.129 | 22.129 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048867 | 0.048867 | 0.048867 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19048 | 0.19048 | 0.19048 | 0.0 | 0.85 Other | | 0.01818 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559201 ave 559201 max 559201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559201 Ave neighs/atom = 139.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866942562768, Press = -13.0920340091637 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 309.88084 -17631.481 0 -17471.3 -2622.335 44309.988 9000 308.06396 -17633.639 0 -17474.398 -1052.7102 44262.15 Loop time of 19.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 4.426 ns/day, 5.422 hours/ns, 51.231 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.229 | 19.229 | 19.229 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04624 | 0.04624 | 0.04624 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22653 | 0.22653 | 0.22653 | 0.0 | 1.16 Other | | 0.01723 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558341 ave 558341 max 558341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558341 Ave neighs/atom = 139.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398084023865, Press = 14.0004225192938 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 308.06396 -17633.639 0 -17474.398 -1052.7102 44262.15 10000 304.79897 -17631.099 0 -17473.545 1201.2663 44213.143 Loop time of 17.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.867 ns/day, 4.931 hours/ns, 56.334 timesteps/s 79.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.514 | 17.514 | 17.514 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051357 | 0.051357 | 0.051357 | 0.0 | 0.29 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 0.95 Other | | 0.0182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559122 ave 559122 max 559122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559122 Ave neighs/atom = 139.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.794620142265, Press = 10.9922406009069 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 304.79897 -17631.099 0 -17473.545 1201.2663 44213.143 11000 315.95473 -17634.568 0 -17471.247 936.56321 44211.306 Loop time of 21.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.063 ns/day, 5.907 hours/ns, 47.028 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.021 | 21.021 | 21.021 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035969 | 0.035969 | 0.035969 | 0.0 | 0.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.75 Other | | 0.04664 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559220 ave 559220 max 559220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559220 Ave neighs/atom = 139.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834537541891, Press = -0.415866012913793 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 315.95473 -17634.568 0 -17471.247 936.56321 44211.306 12000 303.23752 -17632.301 0 -17475.554 -7.1792271 44238.576 Loop time of 18.4872 on 1 procs for 1000 steps with 4000 atoms Performance: 4.674 ns/day, 5.135 hours/ns, 54.091 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050706 | 0.050706 | 0.050706 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.81 Other | | 0.01769 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559228 ave 559228 max 559228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559228 Ave neighs/atom = 139.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.550522784714, Press = -1.63270884799544 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 303.23752 -17632.301 0 -17475.554 -7.1792271 44238.576 13000 313.41238 -17635.847 0 -17473.841 -468.75601 44242.6 Loop time of 19.133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.315 hours/ns, 52.266 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.916 | 18.916 | 18.916 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035393 | 0.035393 | 0.035393 | 0.0 | 0.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15203 | 0.15203 | 0.15203 | 0.0 | 0.79 Other | | 0.02991 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559271 ave 559271 max 559271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559271 Ave neighs/atom = 139.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.613405764167, Press = 4.27874866217152 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 313.41238 -17635.847 0 -17473.841 -468.75601 44242.6 14000 318.09632 -17630.762 0 -17466.335 1829.2333 44202.054 Loop time of 20.6879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.337 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.383 | 20.383 | 20.383 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050751 | 0.050751 | 0.050751 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23666 | 0.23666 | 0.23666 | 0.0 | 1.14 Other | | 0.01745 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559121 ave 559121 max 559121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559121 Ave neighs/atom = 139.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817346971541, Press = 5.37049764228891 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 318.09632 -17630.762 0 -17466.335 1829.2333 44202.054 15000 312.47328 -17634.997 0 -17473.476 1734.7025 44189.053 Loop time of 18.9887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.663 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.749 | 18.749 | 18.749 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034367 | 0.034367 | 0.034367 | 0.0 | 0.18 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18782 | 0.18782 | 0.18782 | 0.0 | 0.99 Other | | 0.01734 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559320 ave 559320 max 559320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559320 Ave neighs/atom = 139.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899521094057, Press = -2.00815357645608 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 312.47328 -17634.997 0 -17473.476 1734.7025 44189.053 16000 316.00834 -17631.295 0 -17467.947 -1191.9146 44274.285 Loop time of 19.5867 on 1 procs for 1000 steps with 4000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.055 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 | 19.374 | 19.374 | 19.374 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036213 | 0.036213 | 0.036213 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15881 | 0.15881 | 0.15881 | 0.0 | 0.81 Other | | 0.01785 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559336 ave 559336 max 559336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559336 Ave neighs/atom = 139.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.999060698853, Press = -3.83484719813229 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 316.00834 -17631.295 0 -17467.947 -1191.9146 44274.285 17000 308.4585 -17633.157 0 -17473.711 -1297.0454 44270.767 Loop time of 19.757 on 1 procs for 1000 steps with 4000 atoms Performance: 4.373 ns/day, 5.488 hours/ns, 50.615 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.395 | 19.395 | 19.395 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082266 | 0.082266 | 0.082266 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24274 | 0.24274 | 0.24274 | 0.0 | 1.23 Other | | 0.03688 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558879 ave 558879 max 558879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558879 Ave neighs/atom = 139.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.025549317535, Press = 1.84738449117189 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 308.4585 -17633.157 0 -17473.711 -1297.0454 44270.767 18000 312.36528 -17636.405 0 -17474.939 124.60482 44224.433 Loop time of 19.0805 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.300 hours/ns, 52.409 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.833 | 18.833 | 18.833 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05586 | 0.05586 | 0.05586 | 0.0 | 0.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.85 Other | | 0.03002 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558723 ave 558723 max 558723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558723 Ave neighs/atom = 139.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.046160783158, Press = 2.57483395893583 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 312.36528 -17636.405 0 -17474.939 124.60482 44224.433 19000 311.3922 -17631.704 0 -17470.742 -121.98199 44244.885 Loop time of 19.1358 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.315 hours/ns, 52.258 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.919 | 18.919 | 18.919 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04695 | 0.04695 | 0.04695 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15239 | 0.15239 | 0.15239 | 0.0 | 0.80 Other | | 0.01738 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559153 ave 559153 max 559153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559153 Ave neighs/atom = 139.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.041748534133, Press = 0.694535487368751 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 311.3922 -17631.704 0 -17470.742 -121.98199 44244.885 20000 312.86082 -17635.389 0 -17473.667 295.59603 44223.552 Loop time of 20.0847 on 1 procs for 1000 steps with 4000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.789 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.865 | 19.865 | 19.865 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035096 | 0.035096 | 0.035096 | 0.0 | 0.17 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.83 Other | | 0.01774 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559027 ave 559027 max 559027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559027 Ave neighs/atom = 139.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.985708200368, Press = 1.68981589307666 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 312.86082 -17635.389 0 -17473.667 295.59603 44223.552 21000 307.29087 -17630.337 0 -17471.495 612.78666 44229.945 Loop time of 19.5743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.087 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.343 | 19.343 | 19.343 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.76 Other | | 0.04005 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559066 ave 559066 max 559066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559066 Ave neighs/atom = 139.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997417201135, Press = 0.599761482928307 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 307.29087 -17630.337 0 -17471.495 612.78666 44229.945 22000 313.49077 -17636.809 0 -17474.762 -540.69314 44240.943 Loop time of 18.8773 on 1 procs for 1000 steps with 4000 atoms Performance: 4.577 ns/day, 5.244 hours/ns, 52.974 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.662 | 18.662 | 18.662 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047475 | 0.047475 | 0.047475 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.80 Other | | 0.01742 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559180 ave 559180 max 559180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559180 Ave neighs/atom = 139.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.977173355932, Press = -1.28758328280582 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 313.49077 -17636.809 0 -17474.762 -540.69314 44240.943 23000 316.82611 -17632.712 0 -17468.941 -1142.1066 44269.803 Loop time of 19.5601 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.433 hours/ns, 51.125 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.246 | 19.246 | 19.246 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051051 | 0.051051 | 0.051051 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24548 | 0.24548 | 0.24548 | 0.0 | 1.26 Other | | 0.01746 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559021 ave 559021 max 559021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559021 Ave neighs/atom = 139.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946443970526, Press = -0.131477332896892 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 316.82611 -17632.712 0 -17468.941 -1142.1066 44269.803 24000 302.59829 -17633.878 0 -17477.462 -52.062074 44234.505 Loop time of 19.1801 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.328 hours/ns, 52.137 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.95 | 18.95 | 18.95 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062338 | 0.062338 | 0.062338 | 0.0 | 0.33 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1499 | 0.1499 | 0.1499 | 0.0 | 0.78 Other | | 0.01736 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558920 ave 558920 max 558920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558920 Ave neighs/atom = 139.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889053653224, Press = 3.62667652219934 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 302.59829 -17633.878 0 -17477.462 -52.062074 44234.505 25000 314.78623 -17635.413 0 -17472.696 2417.3133 44172.024 Loop time of 18.7849 on 1 procs for 1000 steps with 4000 atoms Performance: 4.599 ns/day, 5.218 hours/ns, 53.234 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051226 | 0.051226 | 0.051226 | 0.0 | 0.27 Output | 1.9.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19295 | 0.19295 | 0.19295 | 0.0 | 1.05 Other | | 0.04311 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559762 ave 559762 max 559762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559762 Ave neighs/atom = 139.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.174840564812, Press = 0.495781559782931 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 285.28247 -17645.959 0 -17498.493 2209.9129 44134.45 26000 296.25259 -17645.399 0 -17492.263 2229.641 44138.918 Loop time of 20.0775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.303 ns/day, 5.577 hours/ns, 49.807 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.802 | 19.802 | 19.802 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061018 | 0.061018 | 0.061018 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18392 | 0.18392 | 0.18392 | 0.0 | 0.92 Other | | 0.03074 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559915 ave 559915 max 559915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559915 Ave neighs/atom = 139.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.117808415108, Press = 0.726020079302935 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 296.25259 -17645.399 0 -17492.263 2229.641 44138.918 27000 289.66175 -17644.268 0 -17494.538 1529.3667 44158.546 Loop time of 20.0133 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.559 hours/ns, 49.967 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.714 | 19.714 | 19.714 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061327 | 0.061327 | 0.061327 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20344 | 0.20344 | 0.20344 | 0.0 | 1.02 Other | | 0.03478 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559865 ave 559865 max 559865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559865 Ave neighs/atom = 139.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.035876435965, Press = 0.769085118848659 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 289.66175 -17644.268 0 -17494.538 1529.3667 44158.546 28000 288.19776 -17645.882 0 -17496.909 1194.2113 44160.068 Loop time of 18.2538 on 1 procs for 1000 steps with 4000 atoms Performance: 4.733 ns/day, 5.070 hours/ns, 54.783 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 | 18.031 | 18.031 | 18.031 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036695 | 0.036695 | 0.036695 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.91 Other | | 0.01914 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559722 ave 559722 max 559722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559722 Ave neighs/atom = 139.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02844160082, Press = 0.442034646055563 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 288.19776 -17645.882 0 -17496.909 1194.2113 44160.068 29000 297.36288 -17645.265 0 -17491.555 307.49882 44187.194 Loop time of 17.2879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.998 ns/day, 4.802 hours/ns, 57.844 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.096 | 17.096 | 17.096 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037064 | 0.037064 | 0.037064 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13557 | 0.13557 | 0.13557 | 0.0 | 0.78 Other | | 0.01886 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559549 ave 559549 max 559549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559549 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.97172852169, Press = 1.09015590130714 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 297.36288 -17645.265 0 -17491.555 307.49882 44187.194 30000 288.75194 -17646.388 0 -17497.128 818.76078 44168.221 Loop time of 16.3426 on 1 procs for 1000 steps with 4000 atoms Performance: 5.287 ns/day, 4.540 hours/ns, 61.190 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.139 | 16.139 | 16.139 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047561 | 0.047561 | 0.047561 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.84 Other | | 0.01909 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559604 ave 559604 max 559604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559604 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95271425439, Press = 0.978459210073763 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 288.75194 -17646.388 0 -17497.128 818.76078 44168.221 31000 296.19029 -17644.264 0 -17491.16 74.828631 44195.773 Loop time of 15.2766 on 1 procs for 1000 steps with 4000 atoms Performance: 5.656 ns/day, 4.243 hours/ns, 65.460 timesteps/s 86.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.059 | 15.059 | 15.059 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033348 | 0.033348 | 0.033348 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16535 | 0.16535 | 0.16535 | 0.0 | 1.08 Other | | 0.01851 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559546 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889875081642, Press = 0.47985297558728 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 296.19029 -17644.264 0 -17491.16 74.828631 44195.773 32000 289.64561 -17644.626 0 -17494.905 1077.4412 44167.191 Loop time of 14.7081 on 1 procs for 1000 steps with 4000 atoms Performance: 5.874 ns/day, 4.086 hours/ns, 67.990 timesteps/s 94.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.493 | 14.493 | 14.493 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071011 | 0.071011 | 0.071011 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.85 Other | | 0.01898 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559510 ave 559510 max 559510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559510 Ave neighs/atom = 139.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907096754305, Press = 0.440559028425993 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 289.64561 -17644.626 0 -17494.905 1077.4412 44167.191 33000 294.91647 -17642.155 0 -17489.709 2207.7602 44148.55 Loop time of 13.1347 on 1 procs for 1000 steps with 4000 atoms Performance: 6.578 ns/day, 3.649 hours/ns, 76.134 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.964 | 12.964 | 12.964 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033502 | 0.033502 | 0.033502 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.91 Other | | 0.01841 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559677 ave 559677 max 559677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559677 Ave neighs/atom = 139.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922567840381, Press = -0.404818006140982 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 294.91647 -17642.155 0 -17489.709 2207.7602 44148.55 34000 289.6092 -17645.296 0 -17495.594 2660.6227 44126.749 Loop time of 14.5004 on 1 procs for 1000 steps with 4000 atoms Performance: 5.958 ns/day, 4.028 hours/ns, 68.964 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.306 | 14.306 | 14.306 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04493 | 0.04493 | 0.04493 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13135 | 0.13135 | 0.13135 | 0.0 | 0.91 Other | | 0.01774 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559860 ave 559860 max 559860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559860 Ave neighs/atom = 139.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930112527592, Press = -0.790666608213493 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 289.6092 -17645.296 0 -17495.594 2660.6227 44126.749 35000 294.49893 -17643.591 0 -17491.361 1301.2867 44166.113 Loop time of 13.5215 on 1 procs for 1000 steps with 4000 atoms Performance: 6.390 ns/day, 3.756 hours/ns, 73.956 timesteps/s 94.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.321 | 13.321 | 13.321 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033851 | 0.033851 | 0.033851 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 1.10 Other | | 0.01815 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 560029 ave 560029 max 560029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560029 Ave neighs/atom = 140.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96208892914, Press = -0.520178014083544 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 294.49893 -17643.591 0 -17491.361 1301.2867 44166.113 36000 289.03294 -17642.678 0 -17493.273 1328.3401 44167.501 Loop time of 12.8353 on 1 procs for 1000 steps with 4000 atoms Performance: 6.731 ns/day, 3.565 hours/ns, 77.910 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.665 | 12.665 | 12.665 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033624 | 0.033624 | 0.033624 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.92 Other | | 0.01727 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 560528 ave 560528 max 560528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560528 Ave neighs/atom = 140.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.269027367588, Press = 2.42908409245375 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 254.99705 -17666.16 0 -17534.35 -1982.9646 44163.128 37000 252.88433 -17670.15 0 -17539.431 -337.62984 44109.089 Loop time of 14.275 on 1 procs for 1000 steps with 4000 atoms Performance: 6.053 ns/day, 3.965 hours/ns, 70.053 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.071 | 14.071 | 14.071 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035656 | 0.035656 | 0.035656 | 0.0 | 0.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.14931 | 0.14931 | 0.14931 | 0.0 | 1.05 Other | | 0.01853 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559948 ave 559948 max 559948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559948 Ave neighs/atom = 139.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.206805624455, Press = -1.17292773445226 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 252.88433 -17670.15 0 -17539.431 -337.62984 44109.089 38000 256.01831 -17666.794 0 -17534.456 1083.5562 44086.037 Loop time of 13.6236 on 1 procs for 1000 steps with 4000 atoms Performance: 6.342 ns/day, 3.784 hours/ns, 73.402 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 | 13.442 | 13.442 | 13.442 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035909 | 0.035909 | 0.035909 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12779 | 0.12779 | 0.12779 | 0.0 | 0.94 Other | | 0.01815 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 560454 ave 560454 max 560454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560454 Ave neighs/atom = 140.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16068265866, Press = 1.72912494597333 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 256.01831 -17666.794 0 -17534.456 1083.5562 44086.037 39000 249.9324 -17668.342 0 -17539.149 -1491.1436 44143.128 Loop time of 13.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 6.328 ns/day, 3.793 hours/ns, 73.242 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 | 13.47 | 13.47 | 13.47 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036213 | 0.036213 | 0.036213 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 0.95 Other | | 0.01825 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 560463 ave 560463 max 560463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560463 Ave neighs/atom = 140.116 Neighbor list builds = 0 Dangerous builds = 0 44114.8903240071 ALL DONE Total wall time: 0:11:48