LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.88486 3.88486 3.88486 Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000368118 secs Initial system volume: 58630.8087599152 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15500.504 -15500.504 -15641.698 -15641.698 273.15 273.15 58630.809 58630.809 2572.1967 2572.1967 1000 -15342.157 -15342.157 -15487.093 -15487.093 280.38717 280.38717 59282.257 59282.257 -538.90236 -538.90236 Loop time of 26.3412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.280 ns/day, 7.317 hours/ns, 37.963 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.788 | 25.788 | 25.788 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19263 | 0.19263 | 0.19263 | 0.0 | 0.73 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 1.21 Other | | 0.04144 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15342.157 -15342.157 -15487.093 -15487.093 280.38717 280.38717 59282.257 59282.257 -538.90236 -538.90236 2000 -15358.841 -15358.841 -15495.762 -15495.762 264.88178 264.88178 59275.092 59275.092 -1460.5396 -1460.5396 Loop time of 27.6651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.147 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.097 | 27.097 | 27.097 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09022 | 0.09022 | 0.09022 | 0.0 | 0.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43583 | 0.43583 | 0.43583 | 0.0 | 1.58 Other | | 0.04234 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560812 ave 560812 max 560812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560812 Ave neighs/atom = 140.203 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15358.841 -15358.841 -15495.762 -15495.762 264.88178 264.88178 59275.092 59275.092 -1460.5396 -1460.5396 3000 -15353.025 -15353.025 -15495.224 -15495.224 275.09324 275.09324 59252.836 59252.836 -487.43977 -487.43977 Loop time of 26.1487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.304 ns/day, 7.264 hours/ns, 38.243 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.461 | 25.461 | 25.461 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17389 | 0.17389 | 0.17389 | 0.0 | 0.67 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.44218 | 0.44218 | 0.44218 | 0.0 | 1.69 Other | | 0.07161 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560490 ave 560490 max 560490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560490 Ave neighs/atom = 140.123 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15353.025 -15353.025 -15495.224 -15495.224 275.09324 275.09324 59252.836 59252.836 -487.43977 -487.43977 4000 -15352.605 -15352.605 -15498.814 -15498.814 282.85003 282.85003 59219.809 59219.809 277.84089 277.84089 Loop time of 26.0321 on 1 procs for 1000 steps with 4000 atoms Performance: 3.319 ns/day, 7.231 hours/ns, 38.414 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.497 | 25.497 | 25.497 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17349 | 0.17349 | 0.17349 | 0.0 | 0.67 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34098 | 0.34098 | 0.34098 | 0.0 | 1.31 Other | | 0.02107 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560756 ave 560756 max 560756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560756 Ave neighs/atom = 140.189 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15352.605 -15352.605 -15498.814 -15498.814 282.85003 282.85003 59219.809 59219.809 277.84089 277.84089 5000 -15354.484 -15354.484 -15495.591 -15495.591 272.98089 272.98089 59221.618 59221.618 478.06162 478.06162 Loop time of 25.4295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.398 ns/day, 7.064 hours/ns, 39.324 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.836 | 24.836 | 24.836 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10327 | 0.10327 | 0.10327 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42871 | 0.42871 | 0.42871 | 0.0 | 1.69 Other | | 0.06118 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560690 ave 560690 max 560690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560690 Ave neighs/atom = 140.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.03165847201, Press = 45.9300466868157 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15354.484 -15354.484 -15495.591 -15495.591 272.98089 272.98089 59221.618 59221.618 478.06162 478.06162 6000 -15353.335 -15353.335 -15496.37 -15496.37 276.71163 276.71163 59217.026 59217.026 642.67812 642.67812 Loop time of 25.9128 on 1 procs for 1000 steps with 4000 atoms Performance: 3.334 ns/day, 7.198 hours/ns, 38.591 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.491 | 25.491 | 25.491 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073302 | 0.073302 | 0.073302 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30673 | 0.30673 | 0.30673 | 0.0 | 1.18 Other | | 0.04134 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560878 ave 560878 max 560878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560878 Ave neighs/atom = 140.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038958170866, Press = -18.2022282293277 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15353.335 -15353.335 -15496.37 -15496.37 276.71163 276.71163 59217.026 59217.026 642.67812 642.67812 7000 -15357.174 -15357.174 -15492.903 -15492.903 262.57681 262.57681 59286.18 59286.18 -1492.9431 -1492.9431 Loop time of 23.627 on 1 procs for 1000 steps with 4000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.325 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.078 | 23.078 | 23.078 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37508 | 0.37508 | 0.37508 | 0.0 | 1.59 Other | | 0.06108 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560834 ave 560834 max 561176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561176 Ave neighs/atom = 140.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368454638442, Press = -9.16842475974548 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15293.386 -15293.386 -15464.432 -15464.432 330.89911 330.89911 59406.883 59406.883 -1720.893 -1720.893 8000 -15284.775 -15284.775 -15461.036 -15461.036 340.98904 340.98904 59404.762 59404.762 -1146.2595 -1146.2595 Loop time of 24.5266 on 1 procs for 1000 steps with 4000 atoms Performance: 3.523 ns/day, 6.813 hours/ns, 40.772 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.878 | 23.878 | 23.878 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16661 | 0.16661 | 0.16661 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44027 | 0.44027 | 0.44027 | 0.0 | 1.80 Other | | 0.04155 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561000 ave 561000 max 561000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561000 Ave neighs/atom = 140.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.256078096526, Press = -14.9460756445592 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15284.775 -15284.775 -15461.036 -15461.036 340.98904 340.98904 59404.762 59404.762 -1146.2595 -1146.2595 9000 -15292.599 -15292.599 -15463.355 -15463.355 330.3395 330.3395 59378.189 59378.189 -630.73565 -630.73565 Loop time of 23.9485 on 1 procs for 1000 steps with 4000 atoms Performance: 3.608 ns/day, 6.652 hours/ns, 41.756 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.362 | 23.362 | 23.362 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11735 | 0.11735 | 0.11735 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44715 | 0.44715 | 0.44715 | 0.0 | 1.87 Other | | 0.0217 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560884 ave 560884 max 560884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560884 Ave neighs/atom = 140.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.318929585433, Press = -9.57541476433305 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15292.599 -15292.599 -15463.355 -15463.355 330.3395 330.3395 59378.189 59378.189 -630.73565 -630.73565 10000 -15288.041 -15288.041 -15462.28 -15462.28 337.07605 337.07605 59297.519 59297.519 2441.1145 2441.1145 Loop time of 23.9412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.609 ns/day, 6.650 hours/ns, 41.769 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.501 | 23.501 | 23.501 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072678 | 0.072678 | 0.072678 | 0.0 | 0.30 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.32604 | 0.32604 | 0.32604 | 0.0 | 1.36 Other | | 0.04111 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8130 ave 8130 max 8130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561008 ave 561008 max 561008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561008 Ave neighs/atom = 140.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.304583152842, Press = -1.64188592719711 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15288.041 -15288.041 -15462.28 -15462.28 337.07605 337.07605 59297.519 59297.519 2441.1145 2441.1145 11000 -15297.041 -15297.041 -15465.214 -15465.214 325.34187 325.34187 59296.798 59296.798 2069.3632 2069.3632 Loop time of 23.06 on 1 procs for 1000 steps with 4000 atoms Performance: 3.747 ns/day, 6.406 hours/ns, 43.365 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.66 | 22.66 | 22.66 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24607 | 0.24607 | 0.24607 | 0.0 | 1.07 Other | | 0.02138 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561422 ave 561422 max 561422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561422 Ave neighs/atom = 140.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446767854055, Press = 1.03038654205104 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15297.041 -15297.041 -15465.214 -15465.214 325.34187 325.34187 59296.798 59296.798 2069.3632 2069.3632 12000 -15289.105 -15289.105 -15462.074 -15462.074 334.61998 334.61998 59366.53 59366.53 65.922678 65.922678 Loop time of 23.2085 on 1 procs for 1000 steps with 4000 atoms Performance: 3.723 ns/day, 6.447 hours/ns, 43.088 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.805 | 22.805 | 22.805 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072663 | 0.072663 | 0.072663 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28592 | 0.28592 | 0.28592 | 0.0 | 1.23 Other | | 0.04481 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560588 ave 560588 max 560588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560588 Ave neighs/atom = 140.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85039922995, Press = -1.6987473462167 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15354.2 -15354.2 -15494.54 -15494.54 271.49667 271.49667 59243.737 59243.737 -149.98212 -149.98212 13000 -15350.94 -15350.94 -15493.553 -15493.553 275.89395 275.89395 59245.735 59245.735 46.431547 46.431547 Loop time of 22.0924 on 1 procs for 1000 steps with 4000 atoms Performance: 3.911 ns/day, 6.137 hours/ns, 45.264 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.571 | 21.571 | 21.571 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37728 | 0.37728 | 0.37728 | 0.0 | 1.71 Other | | 0.03108 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8146 ave 8146 max 8146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560832 ave 560832 max 560832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560832 Ave neighs/atom = 140.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988457445095, Press = 3.82463501218337 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15350.94 -15350.94 -15493.553 -15493.553 275.89395 275.89395 59245.735 59245.735 46.431547 46.431547 14000 -15356.228 -15356.228 -15496.456 -15496.456 271.28145 271.28145 59201.666 59201.666 1149.1372 1149.1372 Loop time of 20.3507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.246 ns/day, 5.653 hours/ns, 49.138 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.98 | 19.98 | 19.98 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10354 | 0.10354 | 0.10354 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24564 | 0.24564 | 0.24564 | 0.0 | 1.21 Other | | 0.02123 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560624 ave 560624 max 560624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560624 Ave neighs/atom = 140.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.113263010634, Press = 3.90619023553474 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15356.228 -15356.228 -15496.456 -15496.456 271.28145 271.28145 59201.666 59201.666 1149.1372 1149.1372 15000 -15351.446 -15351.446 -15494.726 -15494.726 277.18441 277.18441 59198.84 59198.84 1551.8284 1551.8284 Loop time of 21.603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.999 ns/day, 6.001 hours/ns, 46.290 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.172 | 21.172 | 21.172 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093181 | 0.093181 | 0.093181 | 0.0 | 0.43 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31648 | 0.31648 | 0.31648 | 0.0 | 1.46 Other | | 0.02125 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560786 ave 560786 max 560786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560786 Ave neighs/atom = 140.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.083663302489, Press = 2.66910048089842 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15351.446 -15351.446 -15494.726 -15494.726 277.18441 277.18441 59198.84 59198.84 1551.8284 1551.8284 16000 -15352.598 -15352.598 -15495.512 -15495.512 276.4762 276.4762 59185.762 59185.762 1822.6212 1822.6212 Loop time of 21.5161 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.977 hours/ns, 46.477 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.978 | 20.978 | 20.978 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40324 | 0.40324 | 0.40324 | 0.0 | 1.87 Other | | 0.0213 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560784 ave 560784 max 560784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560784 Ave neighs/atom = 140.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.007247793965, Press = -1.10161833760085 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15352.598 -15352.598 -15495.512 -15495.512 276.4762 276.4762 59185.762 59185.762 1822.6212 1822.6212 17000 -15354.197 -15354.197 -15495.805 -15495.805 273.94913 273.94913 59234.48 59234.48 73.462104 73.462104 Loop time of 18.7553 on 1 procs for 1000 steps with 4000 atoms Performance: 4.607 ns/day, 5.210 hours/ns, 53.318 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07381 | 0.07381 | 0.07381 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32655 | 0.32655 | 0.32655 | 0.0 | 1.74 Other | | 0.04159 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560918 ave 560918 max 560918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560918 Ave neighs/atom = 140.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.086822774953, Press = -1.96567972272811 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15354.197 -15354.197 -15495.805 -15495.805 273.94913 273.94913 59234.48 59234.48 73.462104 73.462104 18000 -15350.128 -15350.128 -15493.189 -15493.189 276.761 276.761 59234.974 59234.974 485.60674 485.60674 Loop time of 17.6008 on 1 procs for 1000 steps with 4000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.816 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.16 | 17.16 | 17.16 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073463 | 0.073463 | 0.073463 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34643 | 0.34643 | 0.34643 | 0.0 | 1.97 Other | | 0.02129 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560812 ave 560812 max 560812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560812 Ave neighs/atom = 140.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.090409430645, Press = -0.372691612077978 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15350.128 -15350.128 -15493.189 -15493.189 276.761 276.761 59234.974 59234.974 485.60674 485.60674 19000 -15356.364 -15356.364 -15496.996 -15496.996 272.06206 272.06206 59232.523 59232.523 71.649782 71.649782 Loop time of 17.288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.998 ns/day, 4.802 hours/ns, 57.843 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.899 | 16.899 | 16.899 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072905 | 0.072905 | 0.072905 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29425 | 0.29425 | 0.29425 | 0.0 | 1.70 Other | | 0.02232 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560792 ave 560792 max 560792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560792 Ave neighs/atom = 140.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.102237473544, Press = -2.95439703305965 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15356.364 -15356.364 -15496.996 -15496.996 272.06206 272.06206 59232.523 59232.523 71.649782 71.649782 20000 -15354.605 -15354.605 -15493.991 -15493.991 269.65112 269.65112 59269.391 59269.391 -957.52279 -957.52279 Loop time of 16.5799 on 1 procs for 1000 steps with 4000 atoms Performance: 5.211 ns/day, 4.606 hours/ns, 60.314 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.24 | 16.24 | 16.24 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073378 | 0.073378 | 0.073378 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24487 | 0.24487 | 0.24487 | 0.0 | 1.48 Other | | 0.02169 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560704 ave 560704 max 560704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560704 Ave neighs/atom = 140.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.013395904472, Press = -2.63150419876608 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15354.605 -15354.605 -15493.991 -15493.991 269.65112 269.65112 59269.391 59269.391 -957.52279 -957.52279 21000 -15356.163 -15356.163 -15494.224 -15494.224 267.08869 267.08869 59297.761 59297.761 -1925.0183 -1925.0183 Loop time of 18.3423 on 1 procs for 1000 steps with 4000 atoms Performance: 4.710 ns/day, 5.095 hours/ns, 54.519 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.982 | 17.982 | 17.982 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053082 | 0.053082 | 0.053082 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28606 | 0.28606 | 0.28606 | 0.0 | 1.56 Other | | 0.02135 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560578 ave 560578 max 560578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560578 Ave neighs/atom = 140.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078419439791, Press = 1.59120645135106 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15356.163 -15356.163 -15494.224 -15494.224 267.08869 267.08869 59297.761 59297.761 -1925.0183 -1925.0183 22000 -15360.882 -15360.882 -15502.819 -15502.819 274.58657 274.58657 59231.57 59231.57 -565.69396 -565.69396 Loop time of 17.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 5.015 ns/day, 4.786 hours/ns, 58.042 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing br breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.719 | 17.719 | 17.719 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093663 | 0.093663 | 0.093663 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2456 | 0.2456 | 0.2456 | 0.0 | 1.36 Other | | 0.06143 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561172 ave 561172 max 561172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561172 Ave neighs/atom = 140.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.719647553873, Press = -0.776006156743874 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15310.794 -15310.794 -15472.274 -15472.274 312.39379 312.39379 59345.888 59345.888 -631.73013 -631.73013 23000 -15313.969 -15313.969 -15472.248 -15472.248 306.20074 306.20074 59353.264 59353.264 -1057.9215 -1057.9215 Loop time of 16.0066 on 1 procs for 1000 steps with 4000 atoms Performance: 5.398 ns/day, 4.446 hours/ns, 62.474 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.708 | 15.708 | 15.708 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052989 | 0.052989 | 0.052989 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22438 | 0.22438 | 0.22438 | 0.0 | 1.40 Other | | 0.02157 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8136 ave 8136 max 8136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561170 ave 561170 max 561170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561170 Ave neighs/atom = 140.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.663095474076, Press = -0.783616979705664 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15313.969 -15313.969 -15472.248 -15472.248 306.20074 306.20074 59353.264 59353.264 -1057.9215 -1057.9215 24000 -15310.701 -15310.701 -15473.153 -15473.153 314.27406 314.27406 59280.338 59280.338 1483.221 1483.221 Loop time of 14.7903 on 1 procs for 1000 steps with 4000 atoms Performance: 5.842 ns/day, 4.108 hours/ns, 67.612 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.451 | 14.451 | 14.451 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074182 | 0.074182 | 0.074182 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24385 | 0.24385 | 0.24385 | 0.0 | 1.65 Other | | 0.02127 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560948 ave 560948 max 560948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560948 Ave neighs/atom = 140.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606305239663, Press = -1.92490450121014 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15310.701 -15310.701 -15473.153 -15473.153 314.27406 314.27406 59280.338 59280.338 1483.221 1483.221 25000 -15310.965 -15310.965 -15474.333 -15474.333 316.04589 316.04589 59281.817 59281.817 1260.596 1260.596 Loop time of 12.2716 on 1 procs for 1000 steps with 4000 atoms Performance: 7.041 ns/day, 3.409 hours/ns, 81.489 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05407 | 0.05407 | 0.05407 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18404 | 0.18404 | 0.18404 | 0.0 | 1.50 Other | | 0.0315 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561224 ave 561224 max 561224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561224 Ave neighs/atom = 140.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.511865949215, Press = 3.01137151787517 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15310.965 -15310.965 -15474.333 -15474.333 316.04589 316.04589 59281.817 59281.817 1260.596 1260.596 26000 -15309.823 -15309.823 -15468.779 -15468.779 307.51086 307.51086 59401.206 59401.206 -2246.3171 -2246.3171 Loop time of 13.5786 on 1 procs for 1000 steps with 4000 atoms Performance: 6.363 ns/day, 3.772 hours/ns, 73.646 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.239 | 13.239 | 13.239 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094667 | 0.094667 | 0.094667 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22401 | 0.22401 | 0.22401 | 0.0 | 1.65 Other | | 0.02121 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561192 ave 561192 max 561192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561192 Ave neighs/atom = 140.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.548459204968, Press = -1.27421242638394 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15309.823 -15309.823 -15468.779 -15468.779 307.51086 307.51086 59401.206 59401.206 -2246.3171 -2246.3171 27000 -15308.197 -15308.197 -15471.621 -15471.621 316.15607 316.15607 59305.712 59305.712 912.82465 912.82465 Loop time of 13.4682 on 1 procs for 1000 steps with 4000 atoms Performance: 6.415 ns/day, 3.741 hours/ns, 74.249 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.168 | 13.168 | 13.168 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074034 | 0.074034 | 0.074034 | 0.0 | 0.55 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.20492 | 0.20492 | 0.20492 | 0.0 | 1.52 Other | | 0.02146 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8123 ave 8123 max 8123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560742 ave 560742 max 560742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560742 Ave neighs/atom = 140.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516885899688, Press = -1.81676847535597 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15308.197 -15308.197 -15471.621 -15471.621 316.15607 316.15607 59305.712 59305.712 912.82465 912.82465 28000 -15315.417 -15315.417 -15475.603 -15475.603 309.89075 309.89075 59300.777 59300.777 548.06259 548.06259 Loop time of 12.7478 on 1 procs for 1000 steps with 4000 atoms Performance: 6.778 ns/day, 3.541 hours/ns, 78.445 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.45 | 12.45 | 12.45 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053893 | 0.053893 | 0.053893 | 0.0 | 0.42 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20313 | 0.20313 | 0.20313 | 0.0 | 1.59 Other | | 0.04121 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8137 ave 8137 max 8137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561008 ave 561008 max 561008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561008 Ave neighs/atom = 140.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.530071753457, Press = 0.172290665602044 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15315.417 -15315.417 -15475.603 -15475.603 309.89075 309.89075 59300.777 59300.777 548.06259 548.06259 29000 -15312.04 -15312.04 -15475.168 -15475.168 315.58296 315.58296 59376.499 59376.499 -2005.4488 -2005.4488 Loop time of 14.0646 on 1 procs for 1000 steps with 4000 atoms Performance: 6.143 ns/day, 3.907 hours/ns, 71.101 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.743 | 13.743 | 13.743 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054254 | 0.054254 | 0.054254 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24549 | 0.24549 | 0.24549 | 0.0 | 1.75 Other | | 0.02153 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560898 ave 560898 max 560898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560898 Ave neighs/atom = 140.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436034533085, Press = -0.488718831259455 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15312.04 -15312.04 -15475.168 -15475.168 315.58296 315.58296 59376.499 59376.499 -2005.4488 -2005.4488 30000 -15312.458 -15312.458 -15470.614 -15470.614 305.96362 305.96362 59322.908 59322.908 272.46438 272.46438 Loop time of 11.9665 on 1 procs for 1000 steps with 4000 atoms Performance: 7.220 ns/day, 3.324 hours/ns, 83.566 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054408 | 0.054408 | 0.054408 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16411 | 0.16411 | 0.16411 | 0.0 | 1.37 Other | | 0.0216 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140 ave 8140 max 8140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560980 ave 560980 max 560980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560980 Ave neighs/atom = 140.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418739889125, Press = -1.01087438396724 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15312.458 -15312.458 -15470.614 -15470.614 305.96362 305.96362 59322.908 59322.908 272.46438 272.46438 31000 -15314.366 -15314.366 -15474.451 -15474.451 309.69581 309.69581 59342.713 59342.713 -862.85719 -862.85719 Loop time of 13.5804 on 1 procs for 1000 steps with 4000 atoms Performance: 6.362 ns/day, 3.772 hours/ns, 73.636 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.301 | 13.301 | 13.301 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074219 | 0.074219 | 0.074219 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18379 | 0.18379 | 0.18379 | 0.0 | 1.35 Other | | 0.02133 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560908 ave 560908 max 560908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560908 Ave neighs/atom = 140.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334579213242, Press = -0.87101621865482 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15314.366 -15314.366 -15474.451 -15474.451 309.69581 309.69581 59342.713 59342.713 -862.85719 -862.85719 32000 -15310.745 -15310.745 -15473.722 -15473.722 315.29066 315.29066 59302.419 59302.419 780.26874 780.26874 Loop time of 11.9768 on 1 procs for 1000 steps with 4000 atoms Performance: 7.214 ns/day, 3.327 hours/ns, 83.495 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.73 | 11.73 | 11.73 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060178 | 0.060178 | 0.060178 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16537 | 0.16537 | 0.16537 | 0.0 | 1.38 Other | | 0.02152 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560884 ave 560884 max 560884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560884 Ave neighs/atom = 140.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295769147683, Press = -0.831685478880681 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15310.745 -15310.745 -15473.722 -15473.722 315.29066 315.29066 59302.419 59302.419 780.26874 780.26874 33000 -15310.073 -15310.073 -15473.712 -15473.712 316.57119 316.57119 59395.063 59395.063 -2395.7461 -2395.7461 Loop time of 16.6025 on 1 procs for 1000 steps with 4000 atoms Performance: 5.204 ns/day, 4.612 hours/ns, 60.232 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.271 | 16.271 | 16.271 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054329 | 0.054329 | 0.054329 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2544 | 0.2544 | 0.2544 | 0.0 | 1.53 Other | | 0.02255 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561092 ave 561092 max 561092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561092 Ave neighs/atom = 140.273 Neighbor list builds = 0 Dangerous builds = 0 59323.756983817 LAMMPS calculation completed