LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.30263 3.30263 3.30263 Created orthogonal box = (0 0 0) to (33.0263 33.0263 33.0263) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.98371 ghost atom cutoff = 5.98371 binsize = 2.99186, bins = 12 12 12 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) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -16178 0 -16102.253 2245.9743 36023.089 1000 279.22054 -16100.402 0 -16028.254 -1327.8915 35919.23 Loop time of 1.8683 on 1 procs for 1000 steps with 2000 atoms Performance: 46.245 ns/day, 0.519 hours/ns, 535.247 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7869 | 1.7869 | 1.7869 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011799 | 0.011799 | 0.011799 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.061908 | 0.061908 | 0.061908 | 0.0 | 3.31 Other | | 0.007634 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69778 ave 69778 max 69778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69778 Ave neighs/atom = 34.889 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) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 279.22054 -16100.402 0 -16028.254 -1327.8915 35919.23 2000 287.57674 -16098.801 0 -16024.494 -629.66924 35914.004 Loop time of 1.96743 on 1 procs for 1000 steps with 2000 atoms Performance: 43.915 ns/day, 0.547 hours/ns, 508.277 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 | 1.861 | 1.861 | 1.861 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039102 | 0.039102 | 0.039102 | 0.0 | 1.99 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.059933 | 0.059933 | 0.059933 | 0.0 | 3.05 Other | | 0.007365 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70243 ave 70243 max 70243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70243 Ave neighs/atom = 35.1215 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) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 287.57674 -16098.801 0 -16024.494 -629.66924 35914.004 3000 307.61344 -16108.763 0 -16029.278 -256.91219 35909.415 Loop time of 2.70468 on 1 procs for 1000 steps with 2000 atoms Performance: 31.945 ns/day, 0.751 hours/ns, 369.729 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.586 | 2.586 | 2.586 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01184 | 0.01184 | 0.01184 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.086777 | 0.086777 | 0.086777 | 0.0 | 3.21 Other | | 0.02003 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70262 ave 70262 max 70262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70262 Ave neighs/atom = 35.131 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) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 307.61344 -16108.763 0 -16029.278 -256.91219 35909.415 4000 298.90808 -16101.601 0 -16024.366 -1937.6204 35937.876 Loop time of 2.18109 on 1 procs for 1000 steps with 2000 atoms Performance: 39.613 ns/day, 0.606 hours/ns, 458.487 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0596 | 2.0596 | 2.0596 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010639 | 0.010639 | 0.010639 | 0.0 | 0.49 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10357 | 0.10357 | 0.10357 | 0.0 | 4.75 Other | | 0.007263 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70278 ave 70278 max 70278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70278 Ave neighs/atom = 35.139 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) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 298.90808 -16101.601 0 -16024.366 -1937.6204 35937.876 5000 301.22519 -16105.494 0 -16027.66 1215.5004 35892.134 Loop time of 1.8487 on 1 procs for 1000 steps with 2000 atoms Performance: 46.736 ns/day, 0.514 hours/ns, 540.922 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7489 | 1.7489 | 1.7489 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03481 | 0.03481 | 0.03481 | 0.0 | 1.88 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057621 | 0.057621 | 0.057621 | 0.0 | 3.12 Other | | 0.007374 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70242 ave 70242 max 70242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70242 Ave neighs/atom = 35.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 285.278988638905, Press = -279.952197375933 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 301.22519 -16105.494 0 -16027.66 1215.5004 35892.134 6000 309.39565 -16105.969 0 -16026.024 -922.58646 35925.798 Loop time of 1.77389 on 1 procs for 1000 steps with 2000 atoms Performance: 48.707 ns/day, 0.493 hours/ns, 563.733 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6475 | 1.6475 | 1.6475 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011493 | 0.011493 | 0.011493 | 0.0 | 0.65 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10716 | 0.10716 | 0.10716 | 0.0 | 6.04 Other | | 0.007725 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70263 ave 70263 max 70263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70263 Ave neighs/atom = 35.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.786683207178, Press = 12.0501636377988 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 309.39565 -16105.969 0 -16026.024 -922.58646 35925.798 7000 292.39839 -16102.478 0 -16026.925 202.62709 35896.331 Loop time of 1.96503 on 1 procs for 1000 steps with 2000 atoms Performance: 43.969 ns/day, 0.546 hours/ns, 508.897 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8705 | 1.8705 | 1.8705 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011103 | 0.011103 | 0.011103 | 0.0 | 0.57 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.076071 | 0.076071 | 0.076071 | 0.0 | 3.87 Other | | 0.007386 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70287 ave 70287 max 70287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70287 Ave neighs/atom = 35.1435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.494759201476, Press = -17.7172912239312 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 292.39839 -16102.478 0 -16026.925 202.62709 35896.331 8000 302.90839 -16102.583 0 -16024.314 759.01709 35892.115 Loop time of 2.31572 on 1 procs for 1000 steps with 2000 atoms Performance: 37.310 ns/day, 0.643 hours/ns, 431.832 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1316 | 2.1316 | 2.1316 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039033 | 0.039033 | 0.039033 | 0.0 | 1.69 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.12519 | 0.12519 | 0.12519 | 0.0 | 5.41 Other | | 0.01992 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70271 ave 70271 max 70271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70271 Ave neighs/atom = 35.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.24351590483, Press = -0.214121583374517 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 302.90839 -16102.583 0 -16024.314 759.01709 35892.115 9000 301.40345 -16105.951 0 -16028.071 -299.07203 35914.879 Loop time of 2.28386 on 1 procs for 1000 steps with 2000 atoms Performance: 37.831 ns/day, 0.634 hours/ns, 437.856 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 | 2.156 | 2.156 | 2.156 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011859 | 0.011859 | 0.011859 | 0.0 | 0.52 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 4.74 Other | | 0.007723 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70251 ave 70251 max 70251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70251 Ave neighs/atom = 35.1255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.730098152784, Press = 7.24238175781106 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 301.40345 -16105.951 0 -16028.071 -299.07203 35914.879 10000 292.04441 -16100.823 0 -16025.362 -1343.7151 35923.433 Loop time of 2.5681 on 1 procs for 1000 steps with 2000 atoms Performance: 33.644 ns/day, 0.713 hours/ns, 389.393 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4135 | 2.4135 | 2.4135 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023878 | 0.023878 | 0.023878 | 0.0 | 0.93 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12287 | 0.12287 | 0.12287 | 0.0 | 4.78 Other | | 0.007785 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70242 ave 70242 max 70242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70242 Ave neighs/atom = 35.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.627868791733, Press = -12.8303808947197 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 292.04441 -16100.823 0 -16025.362 -1343.7151 35923.433 11000 303.76592 -16102.255 0 -16023.765 2119.3238 35874.54 Loop time of 2.3709 on 1 procs for 1000 steps with 2000 atoms Performance: 36.442 ns/day, 0.659 hours/ns, 421.780 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2627 | 2.2627 | 2.2627 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026718 | 0.026718 | 0.026718 | 0.0 | 1.13 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.073827 | 0.073827 | 0.073827 | 0.0 | 3.11 Other | | 0.007607 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70256 ave 70256 max 70256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70256 Ave neighs/atom = 35.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.702021533873, Press = -2.4420737410597 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 303.76592 -16102.255 0 -16023.765 2119.3238 35874.54 12000 294.36776 -16102.974 0 -16026.912 -187.82107 35905.69 Loop time of 1.81389 on 1 procs for 1000 steps with 2000 atoms Performance: 47.633 ns/day, 0.504 hours/ns, 551.303 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7334 | 1.7334 | 1.7334 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011337 | 0.011337 | 0.011337 | 0.0 | 0.63 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.061578 | 0.061578 | 0.061578 | 0.0 | 3.39 Other | | 0.007576 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70251 ave 70251 max 70251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70251 Ave neighs/atom = 35.1255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.90825476215, Press = 0.24304865446936 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 294.36776 -16102.974 0 -16026.912 -187.82107 35905.69 13000 292.77375 -16101.962 0 -16026.312 -252.0348 35903.666 Loop time of 1.84166 on 1 procs for 1000 steps with 2000 atoms Performance: 46.914 ns/day, 0.512 hours/ns, 542.988 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7577 | 1.7577 | 1.7577 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012365 | 0.012365 | 0.012365 | 0.0 | 0.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.063766 | 0.063766 | 0.063766 | 0.0 | 3.46 Other | | 0.007822 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70253 ave 70253 max 70253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70253 Ave neighs/atom = 35.1265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.968037436423, Press = -6.17710304366899 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 292.77375 -16101.962 0 -16026.312 -252.0348 35903.666 14000 300.70457 -16105.492 0 -16027.793 1576.1726 35877.506 Loop time of 1.66444 on 1 procs for 1000 steps with 2000 atoms Performance: 51.909 ns/day, 0.462 hours/ns, 600.803 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5558 | 1.5558 | 1.5558 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011311 | 0.011311 | 0.011311 | 0.0 | 0.68 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.08962 | 0.08962 | 0.08962 | 0.0 | 5.38 Other | | 0.007718 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70266 ave 70266 max 70266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70266 Ave neighs/atom = 35.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.98000202124, Press = 2.50378259764639 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 300.70457 -16105.492 0 -16027.793 1576.1726 35877.506 15000 290.38211 -16100.789 0 -16025.757 -1314.5911 35927.074 Loop time of 1.91929 on 1 procs for 1000 steps with 2000 atoms Performance: 45.017 ns/day, 0.533 hours/ns, 521.025 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8126 | 1.8126 | 1.8126 | 0.0 | 94.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010802 | 0.010802 | 0.010802 | 0.0 | 0.56 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.08838 | 0.08838 | 0.08838 | 0.0 | 4.60 Other | | 0.00748 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70290 ave 70290 max 70290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70290 Ave neighs/atom = 35.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.857426582875, Press = 0.919688557528713 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 290.38211 -16100.789 0 -16025.757 -1314.5911 35927.074 16000 295.95211 -16106.239 0 -16029.767 -905.81618 35916.936 Loop time of 1.96122 on 1 procs for 1000 steps with 2000 atoms Performance: 44.054 ns/day, 0.545 hours/ns, 509.886 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8616 | 1.8616 | 1.8616 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011756 | 0.011756 | 0.011756 | 0.0 | 0.60 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.079909 | 0.079909 | 0.079909 | 0.0 | 4.07 Other | | 0.007903 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70252 ave 70252 max 70252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70252 Ave neighs/atom = 35.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.834142579124, Press = -0.982578028476108 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 295.95211 -16106.239 0 -16029.767 -905.81618 35916.936 17000 297.68725 -16104.37 0 -16027.45 -147.08632 35905.352 Loop time of 1.89422 on 1 procs for 1000 steps with 2000 atoms Performance: 45.612 ns/day, 0.526 hours/ns, 527.922 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8124 | 1.8124 | 1.8124 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011384 | 0.011384 | 0.011384 | 0.0 | 0.60 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.062552 | 0.062552 | 0.062552 | 0.0 | 3.30 Other | | 0.007861 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70267 ave 70267 max 70267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70267 Ave neighs/atom = 35.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.806926949637, Press = -2.14538118761016 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 297.68725 -16104.37 0 -16027.45 -147.08632 35905.352 18000 285.73797 -16102.582 0 -16028.75 1846.1893 35858.949 Loop time of 1.73571 on 1 procs for 1000 steps with 2000 atoms Performance: 49.778 ns/day, 0.482 hours/ns, 576.134 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6559 | 1.6559 | 1.6559 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011085 | 0.011085 | 0.011085 | 0.0 | 0.64 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.061234 | 0.061234 | 0.061234 | 0.0 | 3.53 Other | | 0.007453 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70247 ave 70247 max 70247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70247 Ave neighs/atom = 35.1235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.883737268245, Press = -1.90028435389541 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 285.73797 -16102.582 0 -16028.75 1846.1893 35858.949 19000 294.4824 -16102.543 0 -16026.451 1364.1326 35880.859 Loop time of 2.15486 on 1 procs for 1000 steps with 2000 atoms Performance: 40.095 ns/day, 0.599 hours/ns, 464.067 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0212 | 2.0212 | 2.0212 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010904 | 0.010904 | 0.010904 | 0.0 | 0.51 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11531 | 0.11531 | 0.11531 | 0.0 | 5.35 Other | | 0.007465 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70242 ave 70242 max 70242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70242 Ave neighs/atom = 35.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.64595505801, Press = 3.85237060438601 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 294.4824 -16102.543 0 -16026.451 1364.1326 35880.859 20000 292.02122 -16102.652 0 -16027.196 -4109.7336 35976.494 Loop time of 1.42382 on 1 procs for 1000 steps with 2000 atoms Performance: 60.682 ns/day, 0.396 hours/ns, 702.336 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3514 | 1.3514 | 1.3514 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010203 | 0.010203 | 0.010203 | 0.0 | 0.72 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.05511 | 0.05511 | 0.05511 | 0.0 | 3.87 Other | | 0.007114 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70255 ave 70255 max 70255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70255 Ave neighs/atom = 35.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.614175486888, Press = -1.27179362703662 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 292.02122 -16102.652 0 -16027.196 -4109.7336 35976.494 21000 299.20273 -16103.436 0 -16026.125 635.49816 35889.91 Loop time of 1.95773 on 1 procs for 1000 steps with 2000 atoms Performance: 44.133 ns/day, 0.544 hours/ns, 510.795 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8359 | 1.8359 | 1.8359 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099277 | 0.0099277 | 0.0099277 | 0.0 | 0.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10519 | 0.10519 | 0.10519 | 0.0 | 5.37 Other | | 0.006733 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70251 ave 70251 max 70251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70251 Ave neighs/atom = 35.1255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.642492483654, Press = -2.10614681503255 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 299.20273 -16103.436 0 -16026.125 635.49816 35889.91 22000 286.34929 -16104.14 0 -16030.15 21.077038 35902.444 Loop time of 2.24449 on 1 procs for 1000 steps with 2000 atoms Performance: 38.494 ns/day, 0.623 hours/ns, 445.536 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1484 | 2.1484 | 2.1484 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011339 | 0.011339 | 0.011339 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.077551 | 0.077551 | 0.077551 | 0.0 | 3.46 Other | | 0.007209 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70209 ave 70209 max 70209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70209 Ave neighs/atom = 35.1045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.62736823908, Press = 0.230590245843831 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 286.34929 -16104.14 0 -16030.15 21.077038 35902.444 23000 287.52611 -16101.12 0 -16026.826 -114.93733 35900.463 Loop time of 1.56621 on 1 procs for 1000 steps with 2000 atoms Performance: 55.165 ns/day, 0.435 hours/ns, 638.484 timesteps/s 79.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4781 | 1.4781 | 1.4781 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010428 | 0.010428 | 0.010428 | 0.0 | 0.67 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.07067 | 0.07067 | 0.07067 | 0.0 | 4.51 Other | | 0.007024 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70236 ave 70236 max 70236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70236 Ave neighs/atom = 35.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.519052786788, Press = -0.70202379855269 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 287.52611 -16101.12 0 -16026.826 -114.93733 35900.463 24000 288.77703 -16104.64 0 -16030.023 -512.8492 35910.738 Loop time of 1.70044 on 1 procs for 1000 steps with 2000 atoms Performance: 50.810 ns/day, 0.472 hours/ns, 588.083 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5834 | 1.5834 | 1.5834 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 0.88 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.094732 | 0.094732 | 0.094732 | 0.0 | 5.57 Other | | 0.007363 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70257 ave 70257 max 70257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70257 Ave neighs/atom = 35.1285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.341097610553, Press = 0.331101207447516 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 288.77703 -16104.64 0 -16030.023 -512.8492 35910.738 25000 304.19689 -16105.61 0 -16027.009 -749.33282 35914.916 Loop time of 2.21193 on 1 procs for 1000 steps with 2000 atoms Performance: 39.061 ns/day, 0.614 hours/ns, 452.093 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0095 | 2.0095 | 2.0095 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012058 | 0.012058 | 0.012058 | 0.0 | 0.55 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.18207 | 0.18207 | 0.18207 | 0.0 | 8.23 Other | | 0.008331 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70245 ave 70245 max 70245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70245 Ave neighs/atom = 35.1225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.325559970021, Press = -0.347890762328936 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 304.19689 -16105.61 0 -16027.009 -749.33282 35914.916 26000 285.45738 -16102.089 0 -16028.33 -610.82971 35911.027 Loop time of 1.64903 on 1 procs for 1000 steps with 2000 atoms Performance: 52.394 ns/day, 0.458 hours/ns, 606.415 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5652 | 1.5652 | 1.5652 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011714 | 0.011714 | 0.011714 | 0.0 | 0.71 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.064201 | 0.064201 | 0.064201 | 0.0 | 3.89 Other | | 0.007901 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70262 ave 70262 max 70262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70262 Ave neighs/atom = 35.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.212700730449, Press = -2.09515484101493 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 285.45738 -16102.089 0 -16028.33 -610.82971 35911.027 27000 300.76463 -16103.509 0 -16025.794 2320.9189 35862.197 Loop time of 1.49187 on 1 procs for 1000 steps with 2000 atoms Performance: 57.914 ns/day, 0.414 hours/ns, 670.298 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4127 | 1.4127 | 1.4127 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01108 | 0.01108 | 0.01108 | 0.0 | 0.74 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060575 | 0.060575 | 0.060575 | 0.0 | 4.06 Other | | 0.00751 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70230 ave 70230 max 70230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70230 Ave neighs/atom = 35.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.187107518252, Press = 0.750731336270854 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 300.76463 -16103.509 0 -16025.794 2320.9189 35862.197 28000 302.42404 -16102.229 0 -16024.086 -2233.6927 35939.981 Loop time of 1.64886 on 1 procs for 1000 steps with 2000 atoms Performance: 52.400 ns/day, 0.458 hours/ns, 606.479 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011418 | 0.011418 | 0.011418 | 0.0 | 0.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.063236 | 0.063236 | 0.063236 | 0.0 | 3.84 Other | | 0.007745 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70239 ave 70239 max 70239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70239 Ave neighs/atom = 35.1195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.161736972696, Press = 0.848267515149852 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 302.42404 -16102.229 0 -16024.086 -2233.6927 35939.981 29000 282.78712 -16102.854 0 -16029.784 297.37351 35898.28 Loop time of 1.83799 on 1 procs for 1000 steps with 2000 atoms Performance: 47.008 ns/day, 0.511 hours/ns, 544.073 timesteps/s 75.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6881 | 1.6881 | 1.6881 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011302 | 0.011302 | 0.011302 | 0.0 | 0.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1308 | 0.1308 | 0.1308 | 0.0 | 7.12 Other | | 0.007818 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70287 ave 70287 max 70287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70287 Ave neighs/atom = 35.1435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.1972665014, Press = -2.12846006069278 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 282.78712 -16102.854 0 -16029.784 297.37351 35898.28 30000 296.4928 -16102.792 0 -16026.181 649.30825 35896.054 Loop time of 1.40664 on 1 procs for 1000 steps with 2000 atoms Performance: 61.423 ns/day, 0.391 hours/ns, 710.915 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.323 | 1.323 | 1.323 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011741 | 0.011741 | 0.011741 | 0.0 | 0.83 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.064144 | 0.064144 | 0.064144 | 0.0 | 4.56 Other | | 0.007749 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70241 ave 70241 max 70241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70241 Ave neighs/atom = 35.1205 Neighbor list builds = 0 Dangerous builds = 0 35901.9955414337 ALL DONE Total wall time: 0:00:58 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 305.66438 -16097.195 0 -16018.215 -967.56997 3 35935.048 31000 333.59801 -16091.804 0 -16005.605 -798.80253 35917.216 Loop time of 1.54814 on 1 procs for 1000 steps with 2000 atoms Performance: 55.809 ns/day, 0.430 hours/ns, 645.938 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4535 | 1.4535 | 1.4535 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027068 | 0.027068 | 0.027068 | 0.0 | 1.75 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.060004 | 0.060004 | 0.060004 | 0.0 | 3.88 Other | | 0.007555 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70250 ave 70250 max 70250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70250 Ave neighs/atom = 35.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.0441838554, Press = -1.45316635479559 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 333.59801 -16091.804 0 -16005.605 -798.80253 35917.216 32000 322.28052 -16095.162 0 -16011.888 -2002.7774 35940.51 Loop time of 1.84343 on 1 procs for 1000 steps with 2000 atoms Performance: 46.869 ns/day, 0.512 hours/ns, 542.466 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7273 | 1.7273 | 1.7273 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011238 | 0.011238 | 0.011238 | 0.0 | 0.61 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.097267 | 0.097267 | 0.097267 | 0.0 | 5.28 Other | | 0.007636 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70222 ave 70222 max 70222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70222 Ave neighs/atom = 35.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987940128577, Press = -1.74998957476874 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 322.28052 -16095.162 0 -16011.888 -2002.7774 35940.51 33000 326.81589 -16091.823 0 -16007.376 -2049.8156 35937.53 Loop time of 1.40946 on 1 procs for 1000 steps with 2000 atoms Performance: 61.300 ns/day, 0.392 hours/ns, 709.492 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3262 | 1.3262 | 1.3262 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011565 | 0.011565 | 0.011565 | 0.0 | 0.82 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.063866 | 0.063866 | 0.063866 | 0.0 | 4.53 Other | | 0.007773 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70243 ave 70243 max 70243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70243 Ave neighs/atom = 35.1215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944174872931, Press = -1.12863941691491 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.259 | 3.259 | 3.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 326.81589 -16091.823 0 -16007.376 -2049.8156 35937.53 34000 341.65061 -16092.426 0 -16004.147 163.79012 35899.544 Loop time of 1.3074 on 1 procs for 1000 steps with 2000 atoms Performance: 66.085 ns/day, 0.363 hours/ns, 764.876 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 | 1.2307 | 1.2307 | 1.2307 | 0.0 | 94.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 0.82 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05855 | 0.05855 | 0.05855 | 0.0 | 4.48 Other | | 0.007393 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70277 ave 70277 max 70277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70277 Ave neighs/atom = 35.1385 Neighbor list builds = 0 Dangerous builds = 0 35906.0114484696 ALL DONE Total wall time: 0:00:59