LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.19061 3.19061 3.19061 Created orthogonal box = (0 0 0) to (31.9061 31.9061 31.9061) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.2675 ghost atom cutoff = 10.2675 binsize = 5.13377, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -577.00256 0 -435.80823 4643.1537 32480.537 1000 250.32655 -395.27588 0 -265.87925 5147.7103 41546.606 Loop time of 27.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 3.119 ns/day, 7.695 hours/ns, 36.098 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.705 | 26.705 | 26.705 | 0.0 | 96.40 Neigh | 0.55219 | 0.55219 | 0.55219 | 0.0 | 1.99 Comm | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.30425 | 0.30425 | 0.30425 | 0.0 | 1.10 Other | | 0.0203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12174 ave 12174 max 12174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.14905e+06 ave 1.14905e+06 max 1.14905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1149053 Ave neighs/atom = 287.263 Neighbor list builds = 8 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 250.32655 -395.27588 0 -265.87925 5147.7103 41546.606 2000 273.42605 -302.10172 0 -160.7647 2710.1969 52319.759 Loop time of 23.0459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.749 ns/day, 6.402 hours/ns, 43.392 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.937 | 21.937 | 21.937 | 0.0 | 95.19 Neigh | 0.62366 | 0.62366 | 0.62366 | 0.0 | 2.71 Comm | 0.080532 | 0.080532 | 0.080532 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.37175 | 0.37175 | 0.37175 | 0.0 | 1.61 Other | | 0.03257 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10944 ave 10944 max 10944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 889950 ave 889950 max 889950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889950 Ave neighs/atom = 222.488 Neighbor list builds = 10 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 273.42605 -302.10172 0 -160.7647 2710.1969 52319.759 3000 278.14277 -263.3919 0 -119.61676 954.89172 60473.174 Loop time of 18.109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.771 ns/day, 5.030 hours/ns, 55.221 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP thread timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.174 | 15.174 | 15.174 | 0.0 | 95.35 Neigh | 0.40333 | 0.40333 | 0.40333 | 0.0 | 2.53 Comm | 0.086998 | 0.086998 | 0.086998 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20075 | 0.20075 | 0.20075 | 0.0 | 1.26 Other | | 0.04898 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9954 ave 9954 max 9954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720990 ave 720990 max 720990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720990 Ave neighs/atom = 180.248 Neighbor list builds = 9 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 311.47434 -240.7383 0 -79.733685 1914.8687 64662.978 4000 318.16082 -209.38824 0 -44.927305 1381.7038 74311.404 Loop time of 13.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 6.241 ns/day, 3.846 hours/ns, 72.230 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.098 | 13.098 | 13.098 | 0.0 | 94.61 Neigh | 0.34934 | 0.34934 | 0.34934 | 0.0 | 2.52 Comm | 0.098543 | 0.098543 | 0.098543 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24514 | 0.24514 | 0.24514 | 0.0 | 1.77 Other | | 0.05374 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9278 ave 9278 max 9278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616968 ave 616968 max 616968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616968 Ave neighs/atom = 154.242 Neighbor list builds = 9 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) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 318.16082 -209.38824 0 -44.927305 1381.7038 74311.404 5000 314.0989 -185.08174 0 -22.72046 1097.9307 84166.751 Loop time of 12.1946 on 1 procs for 1000 steps with 4000 atoms Performance: 7.085 ns/day, 3.387 hours/ns, 82.004 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.582 | 11.582 | 11.582 | 0.0 | 94.98 Neigh | 0.28309 | 0.28309 | 0.28309 | 0.0 | 2.32 Comm | 0.050365 | 0.050365 | 0.050365 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21734 | 0.21734 | 0.21734 | 0.0 | 1.78 Other | | 0.06132 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541050 ave 541050 max 541050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541050 Ave neighs/atom = 135.262 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 315.75703939945, Press = 1008.16707975378 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 314.0989 -185.08174 0 -22.72046 1097.9307 84166.751 212 68544.885 6000 251.23842 -222.84996 0 -92.981976 197.71658 72810.761 Loop time of 15.2663 on 1 procs for 1000 steps with 4000 atoms Performance: 5.660 ns/day, 4.241 hours/ns, 65.504 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.581 | 14.581 | 14.581 | 0.0 | 95.51 Neigh | 0.27399 | 0.27399 | 0.27399 | 0.0 | 1.79 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.71 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26162 | 0.26162 | 0.26162 | 0.0 | 1.71 Other | | 0.04059 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9495 ave 9495 max 9495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 636764 ave 636764 max 636764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636764 Ave neighs/atom = 159.191 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.285121549266, Press = 281.741087213944 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 251.23842 -222.84996 0 -92.981976 197.71658 72810.761 7000 246.28026 -211.17081 0 -83.865757 131.19779 77235.578 Loop time of 13.2425 on 1 procs for 1000 steps with 4000 atoms Performance: 6.524 ns/day, 3.678 hours/ns, 75.515 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.691 | 12.691 | 12.691 | 0.0 | 95.84 Neigh | 0.26337 | 0.26337 | 0.26337 | 0.0 | 1.99 Comm | 0.048322 | 0.048322 | 0.048322 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.19513 | 0.19513 | 0.19513 | 0.0 | 1.47 Other | | 0.0446 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9262 ave 9262 max 9262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593621 ave 593621 max 593621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593621 Ave neighs/atom = 148.405 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.116152851003, Press = 256.899139838269 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 246.28026 -211.17081 0 -83.865757 131.19779 77235.578 8000 254.78922 -199.306 0 -67.602567 199.8655 82288.159 Loop time of 12.6854 on 1 procs for 1000 steps with 4000 atoms Performance: 6.811 ns/day, 3.524 hours/ns, 78.831 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.949 | 11.949 | 11.949 | 0.0 | 94.19 Neigh | 0.3502 | 0.3502 | 0.3502 | 0.0 | 2.76 Comm | 0.050536 | 0.050536 | 0.050536 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27891 | 0.27891 | 0.27891 | 0.0 | 2.20 Other | | 0.05684 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9017 ave 9017 max 9017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 552392 ave 552392 max 552392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552392 Ave neighs/atom = 138.098 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.034329290883, Press = 259.23141766771 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 254.78922 -199.306 0 -67.602567 199.8655 82288.159 9000 253.08171 -187.23134 0 -56.410537 355.82093 87671.275 Loop time of 11.8603 on 1 procs for 1000 steps with 4000 atoms Performance: 7.285 ns/day, 3.295 hours/ns, 84.315 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.261 | 11.261 | 11.261 | 0.0 | 94.94 Neigh | 0.28751 | 0.28751 | 0.28751 | 0.0 | 2.42 Comm | 0.037627 | 0.037627 | 0.037627 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.24364 | 0.24364 | 0.24364 | 0.0 | 2.05 Other | | 0.03088 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8831 ave 8831 max 8831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 520086 ave 520086 max 520086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520086 Ave neighs/atom = 130.022 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.093241087285, Press = 254.682450884633 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 253.08171 -187.23134 0 -56.410537 355.82093 87671.275 10000 255.68178 -178.08054 0 -45.915731 262.83494 94204.223 Loop time of 7.64448 on 1 procs for 1000 steps with 4000 atoms Performance: 11.302 ns/day, 2.123 hours/ns, 130.813 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2193 | 7.2193 | 7.2193 | 0.0 | 94.44 Neigh | 0.21041 | 0.21041 | 0.21041 | 0.0 | 2.75 Comm | 0.034853 | 0.034853 | 0.034853 | 0.0 | 0.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 2.12 Other | | 0.01762 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8564 ave 8564 max 8564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482856 ave 482856 max 482856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482856 Ave neighs/atom = 120.714 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.096273623613, Press = 257.149456594486 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 255.68178 -178.08054 0 -45.915731 262.83494 94204.223 11000 249.85096 -165.77509 0 -36.624299 274.10624 102424.02 Loop time of 6.75331 on 1 procs for 1000 steps with 4000 atoms Performance: 12.794 ns/day, 1.876 hours/ns, 148.075 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4001 | 6.4001 | 6.4001 | 0.0 | 94.77 Neigh | 0.14711 | 0.14711 | 0.14711 | 0.0 | 2.18 Comm | 0.051739 | 0.051739 | 0.051739 | 0.0 | 0.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13689 | 0.13689 | 0.13689 | 0.0 | 2.03 Other | | 0.01746 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8327 ave 8327 max 8327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 446949 ave 446949 max 446949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446949 Ave neighs/atom = 111.737 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.24574732046, Press = 266.237165678814 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 249.85096 -165.77509 0 -36.624299 274.10624 102424.02 12000 251.53292 -157.17779 0 -27.157576 366.7451 111192.73 Loop time of 8.16438 on 1 procs for 1000 steps with 4000 atoms Performance: 10.583 ns/day, 2.268 hours/ns, 122.483 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6712 | 7.6712 | 7.6712 | 0.0 | 93.96 Neigh | 0.23095 | 0.23095 | 0.23095 | 0.0 | 2.83 Comm | 0.054745 | 0.054745 | 0.054745 | 0.0 | 0.67 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18565 | 0.18565 | 0.18565 | 0.0 | 2.27 Other | | 0.02185 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411766 ave 411766 max 411766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411766 Ave neighs/atom = 102.942 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.080608432457, Press = 271.623767032365 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 251.53292 -157.17779 0 -27.157576 366.7451 111192.73 13000 253.9918 -146.36303 0 -15.071796 241.94877 121927.95 Loop time of 7.15531 on 1 procs for 1000 steps with 4000 atoms Performance: 12.075 ns/day, 1.988 hours/ns, 139.756 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7432 | 6.7432 | 6.7432 | 0.0 | 94.24 Neigh | 0.16629 | 0.16629 | 0.16629 | 0.0 | 2.32 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 0.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18611 | 0.18611 | 0.18611 | 0.0 | 2.60 Other | | 0.01617 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7874 ave 7874 max 7874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 376851 ave 376851 max 376851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376851 Ave neighs/atom = 94.2127 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.088868563447, Press = 277.592233537669 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 253.9918 -146.36303 0 -15.071796 241.94877 121927.95 14000 253.65573 -135.38211 0 -4.264595 348.24628 133783.69 Loop time of 7.34888 on 1 procs for 1000 steps with 4000 atoms Performance: 11.757 ns/day, 2.041 hours/ns, 136.075 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8696 | 6.8696 | 6.8696 | 0.0 | 93.48 Neigh | 0.20614 | 0.20614 | 0.20614 | 0.0 | 2.81 Comm | 0.029542 | 0.029542 | 0.029542 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22741 | 0.22741 | 0.22741 | 0.0 | 3.09 Other | | 0.01622 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7617 ave 7617 max 7617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344536 ave 344536 max 344536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344536 Ave neighs/atom = 86.134 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.016136724422, Press = 280.655602457008 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 253.65573 -135.38211 0 -4.264595 348.24628 133783.69 15000 253.55815 -127.40735 0 3.6597268 279.80212 147964.4 Loop time of 7.0667 on 1 procs for 1000 steps with 4000 atoms Performance: 12.226 ns/day, 1.963 hours/ns, 141.509 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5722 | 6.5722 | 6.5722 | 0.0 | 93.00 Neigh | 0.19351 | 0.19351 | 0.19351 | 0.0 | 2.74 Comm | 0.06111 | 0.06111 | 0.06111 | 0.0 | 0.86 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21434 | 0.21434 | 0.21434 | 0.0 | 3.03 Other | | 0.02554 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7315 ave 7315 max 7315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 314950 ave 314950 max 314950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314950 Ave neighs/atom = 78.7375 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 252.987206652374, Press = 284.02265967688 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 253.55815 -127.40735 0 3.6597268 279.80212 147964.4 16000 254.96326 -116.68699 0 15.106402 393.76632 164499.56 Loop time of 6.11681 on 1 procs for 1000 steps with 4000 atoms Performance: 14.125 ns/day, 1.699 hours/ns, 163.484 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6171 | 5.6171 | 5.6171 | 0.0 | 91.83 Neigh | 0.17846 | 0.17846 | 0.17846 | 0.0 | 2.92 Comm | 0.072763 | 0.072763 | 0.072763 | 0.0 | 1.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2309 | 0.2309 | 0.2309 | 0.0 | 3.77 Other | | 0.01751 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7025 ave 7025 max 7025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281602 ave 281602 max 281602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281602 Ave neighs/atom = 70.4005 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.03080427299, Press = 287.06366209917 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 254.96326 -116.68699 0 15.106402 393.76632 164499.56 17000 254.72342 -106.85804 0 24.811382 332.37656 185266.88 Loop time of 5.2521 on 1 procs for 1000 steps with 4000 atoms Performance: 16.451 ns/day, 1.459 hours/ns, 190.400 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8059 | 4.8059 | 4.8059 | 0.0 | 91.50 Neigh | 0.18595 | 0.18595 | 0.18595 | 0.0 | 3.54 Comm | 0.040276 | 0.040276 | 0.040276 | 0.0 | 0.77 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19006 | 0.19006 | 0.19006 | 0.0 | 3.62 Other | | 0.02987 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252556 ave 252556 max 252556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252556 Ave neighs/atom = 63.139 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.063968191362, Press = 291.176231288765 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.72342 -106.85804 0 24.811382 332.37656 185266.88 18000 255.55662 -94.696157 0 37.403953 328.64111 209683.83 Loop time of 4.60868 on 1 procs for 1000 steps with 4000 atoms Performance: 18.747 ns/day, 1.280 hours/ns, 216.982 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1728 | 4.1728 | 4.1728 | 0.0 | 90.54 Neigh | 0.1411 | 0.1411 | 0.1411 | 0.0 | 3.06 Comm | 0.028948 | 0.028948 | 0.028948 | 0.0 | 0.63 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21914 | 0.21914 | 0.21914 | 0.0 | 4.76 Other | | 0.04667 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6368 ave 6368 max 6368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223167 ave 223167 max 223167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223167 Ave neighs/atom = 55.7918 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.113144999616, Press = 293.942895806502 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 255.55662 -94.696157 0 37.403953 328.64111 209683.83 19000 257.31488 -84.563527 0 48.445448 321.45552 239253.73 Loop time of 4.10642 on 1 procs for 1000 steps with 4000 atoms Performance: 21.040 ns/day, 1.141 hours/ns, 243.521 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5563 | 3.5563 | 3.5563 | 0.0 | 86.60 Neigh | 0.1995 | 0.1995 | 0.1995 | 0.0 | 4.86 Comm | 0.070139 | 0.070139 | 0.070139 | 0.0 | 1.71 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21365 | 0.21365 | 0.21365 | 0.0 | 5.20 Other | | 0.06678 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196089 ave 196089 max 196089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196089 Ave neighs/atom = 49.0222 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.150138763585, Press = 295.957383520668 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 257.31488 -84.563527 0 48.445448 321.45552 239253.73 20000 252.67076 -76.527587 0 54.080788 299.92583 274405.21 Loop time of 3.95228 on 1 procs for 1000 steps with 4000 atoms Performance: 21.861 ns/day, 1.098 hours/ns, 253.019 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4451 | 3.4451 | 3.4451 | 0.0 | 87.17 Neigh | 0.16863 | 0.16863 | 0.16863 | 0.0 | 4.27 Comm | 0.031314 | 0.031314 | 0.031314 | 0.0 | 0.79 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.28462 | 0.28462 | 0.28462 | 0.0 | 7.20 Other | | 0.0226 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172203 ave 172203 max 172203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172203 Ave neighs/atom = 43.0508 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.127203252922, Press = 296.565318900752 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 252.67076 -76.527587 0 54.080788 299.92583 274405.21 21000 253.02061 -68.780971 0 62.008246 263.10753 315481.23 Loop time of 4.34339 on 1 procs for 1000 steps with 4000 atoms Performance: 19.892 ns/day, 1.206 hours/ns, 230.235 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7789 | 3.7789 | 3.7789 | 0.0 | 87.00 Neigh | 0.16371 | 0.16371 | 0.16371 | 0.0 | 3.77 Comm | 0.064004 | 0.064004 | 0.064004 | 0.0 | 1.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.29671 | 0.29671 | 0.29671 | 0.0 | 6.83 Other | | 0.04003 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358 ave 5358 max 5358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149040 ave 149040 max 149040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149040 Ave neighs/atom = 37.26 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.123970870081, Press = 295.371593478177 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 253.02061 -68.780971 0 62.008246 263.10753 315481.23 22000 256.87674 -61.429399 0 71.353097 240.46497 365043.67 Loop time of 2.5191 on 1 procs for 1000 steps with 4000 atoms Performance: 34.298 ns/day, 0.700 hours/ns, 396.967 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 | 2.1646 | 2.1646 | 2.1646 | 0.0 | 85.93 Neigh | 0.09975 | 0.09975 | 0.09975 | 0.0 | 3.96 Comm | 0.048483 | 0.048483 | 0.048483 | 0.0 | 1.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17381 | 0.17381 | 0.17381 | 0.0 | 6.90 Other | | 0.03247 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129083 ave 129083 max 129083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129083 Ave neighs/atom = 32.2707 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.125549578205, Press = 293.389181301114 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 256.87674 -61.429399 0 71.353097 240.46497 365043.67 23000 252.41198 -52.42308 0 78.05153 223.49216 423331.05 Loop time of 2.75342 on 1 procs for 1000 steps with 4000 atoms Performance: 31.379 ns/day, 0.765 hours/ns, 363.185 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3812 | 2.3812 | 2.3812 | 0.0 | 86.48 Neigh | 0.13541 | 0.13541 | 0.13541 | 0.0 | 4.92 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 0.89 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17534 | 0.17534 | 0.17534 | 0.0 | 6.37 Other | | 0.03703 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4777 ave 4777 max 4777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111296 ave 111296 max 111296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111296 Ave neighs/atom = 27.824 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.058007375596, Press = 290.243655701391 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 252.41198 -52.42308 0 78.05153 223.49216 423331.05 24000 251.36463 -45.369487 0 84.563738 220.68656 492423.56 Loop time of 2.25833 on 1 procs for 1000 steps with 4000 atoms Performance: 38.258 ns/day, 0.627 hours/ns, 442.805 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8994 | 1.8994 | 1.8994 | 0.0 | 84.11 Neigh | 0.082568 | 0.082568 | 0.082568 | 0.0 | 3.66 Comm | 0.040664 | 0.040664 | 0.040664 | 0.0 | 1.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19499 | 0.19499 | 0.19499 | 0.0 | 8.63 Other | | 0.04068 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95708 ave 95708 max 95708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95708 Ave neighs/atom = 23.927 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.988762905195, Press = 286.216547560011 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 251.36463 -45.369487 0 84.563738 220.68656 492423.56 25000 252.30806 -40.826796 0 89.594096 169.77768 576169.72 Loop time of 1.75101 on 1 procs for 1000 steps with 4000 atoms Performance: 49.343 ns/day, 0.486 hours/ns, 571.098 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4501 | 1.4501 | 1.4501 | 0.0 | 82.82 Neigh | 0.10737 | 0.10737 | 0.10737 | 0.0 | 6.13 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 1.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 8.54 Other | | 0.02251 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4224 ave 4224 max 4224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81439 ave 81439 max 81439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81439 Ave neighs/atom = 20.3597 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.941868678105, Press = 281.718258984456 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.30806 -40.826796 0 89.594096 169.77768 576169.72 26000 249.78086 -34.261225 0 94.853328 154.61134 674883.64 Loop time of 1.55981 on 1 procs for 1000 steps with 4000 atoms Performance: 55.391 ns/day, 0.433 hours/ns, 641.103 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2364 | 1.2364 | 1.2364 | 0.0 | 79.27 Neigh | 0.097884 | 0.097884 | 0.097884 | 0.0 | 6.28 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 1.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14532 | 0.14532 | 0.14532 | 0.0 | 9.32 Other | | 0.06053 | | | 3.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4001 ave 4001 max 4001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68399 ave 68399 max 68399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68399 Ave neighs/atom = 17.0998 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.937234079066, Press = 276.548686454421 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 249.78086 -34.261225 0 94.853328 154.61134 674883.64 27000 254.01693 -28.750565 0 102.55366 144.70552 791163.37 Loop time of 1.43389 on 1 procs for 1000 steps with 4000 atoms Performance: 60.256 ns/day, 0.398 hours/ns, 697.403 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 75.91 Neigh | 0.102 | 0.102 | 0.102 | 0.0 | 7.11 Comm | 0.044513 | 0.044513 | 0.044513 | 0.0 | 3.10 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16926 | 0.16926 | 0.16926 | 0.0 | 11.80 Other | | 0.02962 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58035 ave 58035 max 58035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58035 Ave neighs/atom = 14.5087 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.92641923916, Press = 270.868975817285 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 254.01693 -28.750565 0 102.55366 144.70552 791163.37 28000 256.7845 -25.105499 0 107.62932 125.59198 932122.34 Loop time of 1.36401 on 1 procs for 1000 steps with 4000 atoms Performance: 63.343 ns/day, 0.379 hours/ns, 733.135 timesteps/s 71.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0474 | 1.0474 | 1.0474 | 0.0 | 76.79 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 8.08 Comm | 0.031046 | 0.031046 | 0.031046 | 0.0 | 2.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13798 | 0.13798 | 0.13798 | 0.0 | 10.12 Other | | 0.03734 | | | 2.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3536 ave 3536 max 3536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48631 ave 48631 max 48631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48631 Ave neighs/atom = 12.1578 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 252.931929204183, Press = 265.046437410961 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 256.7845 -25.105499 0 107.62932 125.59198 932122.34 29000 250.44111 -21.712508 0 107.74334 112.64956 1098602.2 Loop time of 1.34949 on 1 procs for 1000 steps with 4000 atoms Performance: 64.024 ns/day, 0.375 hours/ns, 741.020 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98206 | 0.98206 | 0.98206 | 0.0 | 72.77 Neigh | 0.072736 | 0.072736 | 0.072736 | 0.0 | 5.39 Comm | 0.032916 | 0.032916 | 0.032916 | 0.0 | 2.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23576 | 0.23576 | 0.23576 | 0.0 | 17.47 Other | | 0.026 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40696 ave 40696 max 40696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40696 Ave neighs/atom = 10.174 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 252.891724535005, Press = 258.946146852907 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.53 | 11.53 | 11.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 250.44111 -21.712508 0 107.74334 112.64956 1098602.2 30000 252.04604 -18.282401 0 112.00305 95.65152 1294532.4 Loop time of 1.05944 on 1 procs for 1000 steps with 4000 atoms Performance: 81.553 ns/day, 0.294 hours/ns, 943.898 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79952 | 0.79952 | 0.79952 | 0.0 | 75.47 Neigh | 0.060312 | 0.060312 | 0.060312 | 0.0 | 5.69 Comm | 0.018922 | 0.018922 | 0.018922 | 0.0 | 1.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15739 | 0.15739 | 0.15739 | 0.0 | 14.86 Other | | 0.02326 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33971 ave 33971 max 33971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33971 Ave neighs/atom = 8.49275 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 252.86298310029, Press = 252.656370115397 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 252.04604 -18.282401 0 112.00305 95.65152 1294532.4 31000 253.22374 -15.787827 0 115.10639 81.157869 1528120.1 Loop time of 1.48812 on 1 procs for 1000 steps with 4000 atoms Performance: 58.060 ns/day, 0.413 hours/ns, 671.990 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1071 | 1.1071 | 1.1071 | 0.0 | 74.39 Neigh | 0.083893 | 0.083893 | 0.083893 | 0.0 | 5.64 Comm | 0.047265 | 0.047265 | 0.047265 | 0.0 | 3.18 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2066 | 0.2066 | 0.2066 | 0.0 | 13.88 Other | | 0.04327 | | | 2.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2893 ave 2893 max 2893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29064 ave 29064 max 29064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29064 Ave neighs/atom = 7.266 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 252.880019350534, Press = 246.357076438327 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.55 | 11.55 | 11.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.22374 -15.787827 0 115.10639 81.157869 1528120.1 32000 251.37286 -14.100891 0 115.83659 69.676883 1806020.4 Loop time of 0.839609 on 1 procs for 1000 steps with 4000 atoms Performance: 102.905 ns/day, 0.233 hours/ns, 1191.031 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57686 | 0.57686 | 0.57686 | 0.0 | 68.71 Neigh | 0.065383 | 0.065383 | 0.065383 | 0.0 | 7.79 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 2.03 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15847 | 0.15847 | 0.15847 | 0.0 | 18.87 Other | | 0.02181 | | | 2.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24542 ave 24542 max 24542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24542 Ave neighs/atom = 6.1355 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.888334244273, Press = 240.082064520291 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.56 | 11.56 | 11.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 251.37286 -14.100891 0 115.83659 69.676883 1806020.4 33000 252.90977 -12.178802 0 118.55312 60.023036 2135491.8 Loop time of 0.795853 on 1 procs for 1000 steps with 4000 atoms Performance: 108.563 ns/day, 0.221 hours/ns, 1256.513 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55183 | 0.55183 | 0.55183 | 0.0 | 69.34 Neigh | 0.057986 | 0.057986 | 0.057986 | 0.0 | 7.29 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 2.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.14678 | 0.14678 | 0.14678 | 0.0 | 18.44 Other | | 0.02249 | | | 2.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2519 ave 2519 max 2519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20853 ave 20853 max 20853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20853 Ave neighs/atom = 5.21325 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.915611039849, Press = 233.878543151094 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.58 | 11.58 | 11.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 252.90977 -12.178802 0 118.55312 60.023036 2135491.8 34000 255.60388 -10.751892 0 121.37265 52.657832 2524080.9 Loop time of 1.13508 on 1 procs for 1000 steps with 4000 atoms Performance: 76.118 ns/day, 0.315 hours/ns, 880.993 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79305 | 0.79305 | 0.79305 | 0.0 | 69.87 Neigh | 0.10092 | 0.10092 | 0.10092 | 0.0 | 8.89 Comm | 0.01386 | 0.01386 | 0.01386 | 0.0 | 1.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18152 | 0.18152 | 0.18152 | 0.0 | 15.99 Other | | 0.04572 | | | 4.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2344 ave 2344 max 2344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17439 ave 17439 max 17439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17439 Ave neighs/atom = 4.35975 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 252.929089525429, Press = 227.763161759357 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.59 | 11.59 | 11.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 255.60388 -10.751892 0 121.37265 52.657832 2524080.9 35000 251.19386 -9.0104802 0 120.83447 42.807701 2981183.8 Loop time of 1.05785 on 1 procs for 1000 steps with 4000 atoms Performance: 81.675 ns/day, 0.294 hours/ns, 945.316 timesteps/s 51.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67506 | 0.67506 | 0.67506 | 0.0 | 63.81 Neigh | 0.071639 | 0.071639 | 0.071639 | 0.0 | 6.77 Comm | 0.041089 | 0.041089 | 0.041089 | 0.0 | 3.88 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23576 | 0.23576 | 0.23576 | 0.0 | 22.29 Other | | 0.03428 | | | 3.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2195 ave 2195 max 2195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14547 Ave neighs/atom = 3.63675 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 252.890232927617, Press = 221.770480962382 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.61 | 11.61 | 11.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 251.19386 -9.0104802 0 120.83447 42.807701 2981183.8 36000 252.8623 -7.6939746 0 123.01341 38.057652 3521147.4 Loop time of 1.00445 on 1 procs for 1000 steps with 4000 atoms Performance: 86.017 ns/day, 0.279 hours/ns, 995.571 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65206 | 0.65206 | 0.65206 | 0.0 | 64.92 Neigh | 0.039502 | 0.039502 | 0.039502 | 0.0 | 3.93 Comm | 0.028326 | 0.028326 | 0.028326 | 0.0 | 2.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26627 | 0.26627 | 0.26627 | 0.0 | 26.51 Other | | 0.01827 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2062 ave 2062 max 2062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12289 ave 12289 max 12289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12289 Ave neighs/atom = 3.07225 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.877396550952, Press = 215.944631639277 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 252.8623 -7.6939746 0 123.01341 38.057652 3521147.4 37000 253.44667 -6.1660176 0 124.84343 32.763496 4163040.4 Loop time of 0.95359 on 1 procs for 1000 steps with 4000 atoms Performance: 90.605 ns/day, 0.265 hours/ns, 1048.669 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54215 | 0.54215 | 0.54215 | 0.0 | 56.85 Neigh | 0.069154 | 0.069154 | 0.069154 | 0.0 | 7.25 Comm | 0.024787 | 0.024787 | 0.024787 | 0.0 | 2.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2592 | 0.2592 | 0.2592 | 0.0 | 27.18 Other | | 0.05828 | | | 6.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1958 ave 1958 max 1958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10246 ave 10246 max 10246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10246 Ave neighs/atom = 2.5615 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.880704030085, Press = 210.305165547183 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.66 | 11.66 | 11.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 253.44667 -6.1660176 0 124.84343 32.763496 4163040.4 38000 254.7128 -5.0102165 0 126.65371 28.172116 4924203.6 Loop time of 0.901882 on 1 procs for 1000 steps with 4000 atoms Performance: 95.800 ns/day, 0.251 hours/ns, 1108.793 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52775 | 0.52775 | 0.52775 | 0.0 | 58.52 Neigh | 0.072434 | 0.072434 | 0.072434 | 0.0 | 8.03 Comm | 0.011636 | 0.011636 | 0.011636 | 0.0 | 1.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2415 | 0.2415 | 0.2415 | 0.0 | 26.78 Other | | 0.04854 | | | 5.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8650 ave 8650 max 8650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8650 Ave neighs/atom = 2.1625 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.88989188975, Press = 204.854993429367 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.69 | 11.69 | 11.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 254.7128 -5.0102165 0 126.65371 28.172116 4924203.6 39000 249.1888 -4.6797313 0 124.12878 22.756331 5822472.1 Loop time of 0.855387 on 1 procs for 1000 steps with 4000 atoms Performance: 101.007 ns/day, 0.238 hours/ns, 1169.062 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47687 | 0.47687 | 0.47687 | 0.0 | 55.75 Neigh | 0.051574 | 0.051574 | 0.051574 | 0.0 | 6.03 Comm | 0.010724 | 0.010724 | 0.010724 | 0.0 | 1.25 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.30168 | 0.30168 | 0.30168 | 0.0 | 35.27 Other | | 0.01451 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1723 ave 1723 max 1723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7184 Ave neighs/atom = 1.796 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.917219442042, Press = 199.591354020493 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.73 | 11.73 | 11.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 249.1888 -4.6797313 0 124.12878 22.756331 5822472.1 40000 253.7618 -3.8700727 0 127.30227 19.928961 6874730.4 Loop time of 0.79175 on 1 procs for 1000 steps with 4000 atoms Performance: 109.125 ns/day, 0.220 hours/ns, 1263.025 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42325 | 0.42325 | 0.42325 | 0.0 | 53.46 Neigh | 0.078614 | 0.078614 | 0.078614 | 0.0 | 9.93 Comm | 0.010017 | 0.010017 | 0.010017 | 0.0 | 1.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26467 | 0.26467 | 0.26467 | 0.0 | 33.43 Other | | 0.01517 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1619 ave 1619 max 1619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6096 Ave neighs/atom = 1.524 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.892780017127, Press = 194.514745165779 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.77 | 11.77 | 11.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 253.7618 -3.8700727 0 127.30227 19.928961 6874730.4 41000 254.04337 -3.6353976 0 127.6825 16.999445 8118608.5 Loop time of 0.71548 on 1 procs for 1000 steps with 4000 atoms Performance: 120.758 ns/day, 0.199 hours/ns, 1397.663 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46693 | 0.46693 | 0.46693 | 0.0 | 65.26 Neigh | 0.032958 | 0.032958 | 0.032958 | 0.0 | 4.61 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 2.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18075 | 0.18075 | 0.18075 | 0.0 | 25.26 Other | | 0.01446 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1486 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5191 ave 5191 max 5191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5191 Ave neighs/atom = 1.29775 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.884213913451, Press = 189.631611445734 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.81 | 11.81 | 11.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 254.04337 -3.6353976 0 127.6825 16.999445 8118608.5 42000 253.48758 -2.9677371 0 128.06286 14.147021 9586948.1 Loop time of 0.35178 on 1 procs for 1000 steps with 4000 atoms Performance: 245.608 ns/day, 0.098 hours/ns, 2842.684 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 | 0.18436 | 0.18436 | 0.18436 | 0.0 | 52.41 Neigh | 0.032887 | 0.032887 | 0.032887 | 0.0 | 9.35 Comm | 0.0079241 | 0.0079241 | 0.0079241 | 0.0 | 2.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.1139 | 0.1139 | 0.1139 | 0.0 | 32.38 Other | | 0.01267 | | | 3.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1377 ave 1377 max 1377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4342 ave 4342 max 4342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4342 Ave neighs/atom = 1.0855 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.877837723607, Press = 184.938933072646 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.86 | 11.86 | 11.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 253.48758 -2.9677371 0 128.06286 14.147021 9586948.1 43000 256.44066 -2.6644292 0 129.89265 12.367022 11313593 Loop time of 0.345087 on 1 procs for 1000 steps with 4000 atoms Performance: 250.372 ns/day, 0.096 hours/ns, 2897.820 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17584 | 0.17584 | 0.17584 | 0.0 | 50.95 Neigh | 0.033876 | 0.033876 | 0.033876 | 0.0 | 9.82 Comm | 0.0078118 | 0.0078118 | 0.0078118 | 0.0 | 2.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.11439 | 0.11439 | 0.11439 | 0.0 | 33.15 Other | | 0.01316 | | | 3.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1282 ave 1282 max 1282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3707 ave 3707 max 3707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707 Ave neighs/atom = 0.92675 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.87776577389, Press = 180.430745036297 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.91 | 11.91 | 11.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 256.44066 -2.6644292 0 129.89265 12.367022 11313593 44000 246.97286 -2.1004319 0 125.56263 10.030665 13355515 Loop time of 0.516355 on 1 procs for 1000 steps with 4000 atoms Performance: 167.327 ns/day, 0.143 hours/ns, 1936.652 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2613 | 0.2613 | 0.2613 | 0.0 | 50.60 Neigh | 0.053197 | 0.053197 | 0.053197 | 0.0 | 10.30 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 3.89 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.16785 | 0.16785 | 0.16785 | 0.0 | 32.51 Other | | 0.01389 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3197 ave 3197 max 3197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3197 Ave neighs/atom = 0.79925 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.884985310489, Press = 176.103862562457 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12 | 12 | 12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 246.97286 -2.1004319 0 125.56263 10.030665 13355515 45000 250.35063 -1.7915209 0 127.61755 8.673988 15736465 Loop time of 0.465907 on 1 procs for 1000 steps with 4000 atoms Performance: 185.445 ns/day, 0.129 hours/ns, 2146.351 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24192 | 0.24192 | 0.24192 | 0.0 | 51.93 Neigh | 0.035483 | 0.035483 | 0.035483 | 0.0 | 7.62 Comm | 0.0070176 | 0.0070176 | 0.0070176 | 0.0 | 1.51 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.01 Modify | 0.16919 | 0.16919 | 0.16919 | 0.0 | 36.31 Other | | 0.01227 | | | 2.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2699 ave 2699 max 2699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2699 Ave neighs/atom = 0.67475 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.860344067495, Press = 171.947730913474 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.07 | 12.07 | 12.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 250.35063 -1.7915209 0 127.61755 8.673988 15736465 46000 253.26901 -1.7185016 0 129.19912 7.467083 18552885 Loop time of 0.41986 on 1 procs for 1000 steps with 4000 atoms Performance: 205.783 ns/day, 0.117 hours/ns, 2381.747 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 | 0.21893 | 0.21893 | 0.21893 | 0.0 | 52.14 Neigh | 0.032989 | 0.032989 | 0.032989 | 0.0 | 7.86 Comm | 0.0063779 | 0.0063779 | 0.0063779 | 0.0 | 1.52 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 35.92 Other | | 0.01072 | | | 2.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1057 ave 1057 max 1057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2357 ave 2357 max 2357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2357 Ave neighs/atom = 0.58925 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.863757479851, Press = 167.961054277597 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 253.26901 -1.7185016 0 129.19912 7.467083 18552885 47000 253.70436 -1.5651073 0 129.57755 6.3737348 21868485 Loop time of 0.503304 on 1 procs for 1000 steps with 4000 atoms Performance: 171.666 ns/day, 0.140 hours/ns, 1986.871 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 | 0.1977 | 0.1977 | 0.1977 | 0.0 | 39.28 Neigh | 0.06445 | 0.06445 | 0.06445 | 0.0 | 12.81 Comm | 0.045924 | 0.045924 | 0.045924 | 0.0 | 9.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.18398 | 0.18398 | 0.18398 | 0.0 | 36.55 Other | | 0.01122 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1002 ave 1002 max 1002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1960 ave 1960 max 1960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1960 Ave neighs/atom = 0.49 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.868336911884, Press = 164.134927089653 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 253.70436 -1.5651073 0 129.57755 6.3737348 21868485 48000 256.29181 -1.3526036 0 131.12754 5.4386704 25752777 Loop time of 0.304247 on 1 procs for 1000 steps with 4000 atoms Performance: 283.980 ns/day, 0.085 hours/ns, 3286.804 timesteps/s 92.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13258 | 0.13258 | 0.13258 | 0.0 | 43.58 Neigh | 0.034831 | 0.034831 | 0.034831 | 0.0 | 11.45 Comm | 0.0057528 | 0.0057528 | 0.0057528 | 0.0 | 1.89 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.12035 | 0.12035 | 0.12035 | 0.0 | 39.56 Other | | 0.01072 | | | 3.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 950 ave 950 max 950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1615 Ave neighs/atom = 0.40375 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.849642493179, Press = 160.461771711609 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.42 | 12.42 | 12.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 256.29181 -1.3526036 0 131.12754 5.4386704 25752777 49000 256.60131 -1.1677594 0 131.47236 4.6329591 30323420 Loop time of 0.622775 on 1 procs for 1000 steps with 4000 atoms Performance: 138.734 ns/day, 0.173 hours/ns, 1605.716 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22355 | 0.22355 | 0.22355 | 0.0 | 35.90 Neigh | 0.11735 | 0.11735 | 0.11735 | 0.0 | 18.84 Comm | 0.018577 | 0.018577 | 0.018577 | 0.0 | 2.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23847 | 0.23847 | 0.23847 | 0.0 | 38.29 Other | | 0.0248 | | | 3.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1423 Ave neighs/atom = 0.35575 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.849284041381, Press = 156.935650972569 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.56 | 12.56 | 12.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 256.60131 -1.1677594 0 131.47236 4.6329591 30323420 50000 247.84155 -1.1979248 0 126.91418 3.8013087 35688739 Loop time of 0.651368 on 1 procs for 1000 steps with 4000 atoms Performance: 132.644 ns/day, 0.181 hours/ns, 1535.231 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24313 | 0.24313 | 0.24313 | 0.0 | 37.33 Neigh | 0.10362 | 0.10362 | 0.10362 | 0.0 | 15.91 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 3.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21426 | 0.21426 | 0.21426 | 0.0 | 32.89 Other | | 0.07065 | | | 10.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 820 ave 820 max 820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1201 ave 1201 max 1201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1201 Ave neighs/atom = 0.30025 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.847238656883, Press = 153.549289864159 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.77 | 12.77 | 12.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 247.84155 -1.1979248 0 126.91418 3.8013087 35688739 51000 252.76695 -0.8708093 0 129.78729 3.3117935 41958513 Loop time of 0.669933 on 1 procs for 1000 steps with 4000 atoms Performance: 128.968 ns/day, 0.186 hours/ns, 1492.687 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22324 | 0.22324 | 0.22324 | 0.0 | 33.32 Neigh | 0.10652 | 0.10652 | 0.10652 | 0.0 | 15.90 Comm | 0.030847 | 0.030847 | 0.030847 | 0.0 | 4.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28342 | 0.28342 | 0.28342 | 0.0 | 42.31 Other | | 0.02587 | | | 3.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 779 ave 779 max 779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999 Ave neighs/atom = 0.24975 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.824226418851, Press = 150.295936395214 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.95 | 12.95 | 12.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 252.76695 -0.8708093 0 129.78729 3.3117935 41958513 52000 253.48529 -0.74992612 0 130.27949 2.8275123 49350381 Loop time of 0.322617 on 1 procs for 1000 steps with 4000 atoms Performance: 267.810 ns/day, 0.090 hours/ns, 3099.650 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11813 | 0.11813 | 0.11813 | 0.0 | 36.62 Neigh | 0.056907 | 0.056907 | 0.056907 | 0.0 | 17.64 Comm | 0.0054336 | 0.0054336 | 0.0054336 | 0.0 | 1.68 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.12991 | 0.12991 | 0.12991 | 0.0 | 40.27 Other | | 0.01221 | | | 3.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 742 ave 742 max 742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851 ave 851 max 851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851 Ave neighs/atom = 0.21275 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 252.825297833715, Press = 147.169758309603 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 253.48529 -0.74992612 0 130.27949 2.8275123 49350381 53000 254.36655 -0.68019504 0 130.80476 2.40515 58033609 Loop time of 0.396764 on 1 procs for 1000 steps with 4000 atoms Performance: 217.762 ns/day, 0.110 hours/ns, 2520.390 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16821 | 0.16821 | 0.16821 | 0.0 | 42.40 Neigh | 0.084599 | 0.084599 | 0.084599 | 0.0 | 21.32 Comm | 0.0055182 | 0.0055182 | 0.0055182 | 0.0 | 1.39 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.12665 | 0.12665 | 0.12665 | 0.0 | 31.92 Other | | 0.01175 | | | 2.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 696 ave 696 max 696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 720 ave 720 max 720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720 Ave neighs/atom = 0.18 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 252.835877923641, Press = 144.16421755233 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.49 | 13.49 | 13.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 254.36655 -0.68019504 0 130.80476 2.40515 58033609 54000 256.22444 -0.67371845 0 131.77159 2.0648838 68177567 Loop time of 0.303244 on 1 procs for 1000 steps with 4000 atoms Performance: 284.919 ns/day, 0.084 hours/ns, 3297.673 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10839 | 0.10839 | 0.10839 | 0.0 | 35.74 Neigh | 0.076205 | 0.076205 | 0.076205 | 0.0 | 25.13 Comm | 0.0049086 | 0.0049086 | 0.0049086 | 0.0 | 1.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.10217 | 0.10217 | 0.10217 | 0.0 | 33.69 Other | | 0.01154 | | | 3.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 650 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604 Ave neighs/atom = 0.151 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.816302366654, Press = 141.272940685848 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.81 | 13.81 | 13.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 256.22444 -0.67371845 0 131.77159 2.0648838 68177567 55000 255.92666 -0.61583654 0 131.67555 1.7555764 80090319 Loop time of 0.389436 on 1 procs for 1000 steps with 4000 atoms Performance: 221.859 ns/day, 0.108 hours/ns, 2567.816 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13931 | 0.13931 | 0.13931 | 0.0 | 35.77 Neigh | 0.096069 | 0.096069 | 0.096069 | 0.0 | 24.67 Comm | 0.0052385 | 0.0052385 | 0.0052385 | 0.0 | 1.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.13662 | 0.13662 | 0.13662 | 0.0 | 35.08 Other | | 0.01219 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540 Ave neighs/atom = 0.135 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.815566537223, Press = 138.490652588005 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.15 | 14.15 | 14.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 255.92666 -0.61583654 0 131.67555 1.7555764 80090319 56000 247.74205 -0.53297321 0 127.5277 1.4462763 94055199 Loop time of 0.378635 on 1 procs for 1000 steps with 4000 atoms Performance: 228.188 ns/day, 0.105 hours/ns, 2641.066 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 | 0.11449 | 0.11449 | 0.11449 | 0.0 | 30.24 Neigh | 0.11853 | 0.11853 | 0.11853 | 0.0 | 31.30 Comm | 0.0051165 | 0.0051165 | 0.0051165 | 0.0 | 1.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.12826 | 0.12826 | 0.12826 | 0.0 | 33.87 Other | | 0.01221 | | | 3.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 479 ave 479 max 479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479 Ave neighs/atom = 0.11975 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 252.813539984132, Press = 135.81179834891 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.63 | 14.63 | 14.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 247.74205 -0.53297321 0 127.5277 1.4462763 94055199 57000 252.43794 -0.44052602 0 130.0475 1.2607816 1.1032275e+08 Loop time of 0.515961 on 1 procs for 1000 steps with 4000 atoms Performance: 167.455 ns/day, 0.143 hours/ns, 1938.131 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11897 | 0.11897 | 0.11897 | 0.0 | 23.06 Neigh | 0.18773 | 0.18773 | 0.18773 | 0.0 | 36.38 Comm | 0.0057805 | 0.0057805 | 0.0057805 | 0.0 | 1.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.17526 | 0.17526 | 0.17526 | 0.0 | 33.97 Other | | 0.02819 | | | 5.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407 Ave neighs/atom = 0.10175 Neighbor list builds = 45 Dangerous builds = 0 flag: Temp = 252.780826589733, Press = 133.231101533689 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.17 | 15.17 | 15.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 252.43794 -0.44052602 0 130.0475 1.2607816 1.1032275e+08 58000 253.90767 -0.42717757 0 130.82057 1.077065 1.2947505e+08 Loop time of 0.54866 on 1 procs for 1000 steps with 4000 atoms Performance: 157.475 ns/day, 0.152 hours/ns, 1822.622 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18649 | 0.18649 | 0.18649 | 0.0 | 33.99 Neigh | 0.1855 | 0.1855 | 0.1855 | 0.0 | 33.81 Comm | 0.0052636 | 0.0052636 | 0.0052636 | 0.0 | 0.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.15876 | 0.15876 | 0.15876 | 0.0 | 28.94 Other | | 0.01262 | | | 2.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 494 ave 494 max 494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343 ave 343 max 343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343 Ave neighs/atom = 0.08575 Neighbor list builds = 45 Dangerous builds = 0 flag: Temp = 252.772198980871, Press = 130.743957876557 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.76 | 15.76 | 15.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 253.90767 -0.42717757 0 130.82057 1.077065 1.2947505e+08 59000 253.55608 -0.36200105 0 130.70401 0.9202309 1.5192632e+08 Loop time of 0.414186 on 1 procs for 1000 steps with 4000 atoms Performance: 208.602 ns/day, 0.115 hours/ns, 2414.374 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11609 | 0.11609 | 0.11609 | 0.0 | 28.03 Neigh | 0.15605 | 0.15605 | 0.15605 | 0.0 | 37.68 Comm | 0.0053315 | 0.0053315 | 0.0053315 | 0.0 | 1.29 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1254 | 0.1254 | 0.1254 | 0.0 | 30.28 Other | | 0.01131 | | | 2.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 465 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322 Ave neighs/atom = 0.0805 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.774437091724, Press = 128.345619818604 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.4 | 16.4 | 16.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 253.55608 -0.36200105 0 130.70401 0.9202309 1.5192632e+08 60000 257.54391 -0.39145501 0 132.73591 0.79728432 1.7825668e+08 Loop time of 0.575132 on 1 procs for 1000 steps with 4000 atoms Performance: 150.226 ns/day, 0.160 hours/ns, 1738.731 timesteps/s 77.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12652 | 0.12652 | 0.12652 | 0.0 | 22.00 Neigh | 0.22144 | 0.22144 | 0.22144 | 0.0 | 38.50 Comm | 0.0052924 | 0.0052924 | 0.0052924 | 0.0 | 0.92 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.20938 | 0.20938 | 0.20938 | 0.0 | 36.40 Other | | 0.01249 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266 Ave neighs/atom = 0.0665 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 252.789683421804, Press = 126.031721160875 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.27 | 17.27 | 17.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 257.54391 -0.39145501 0 132.73591 0.79728432 1.7825668e+08 61000 255.05062 -0.3245059 0 131.51405 0.67137888 2.0893956e+08 Loop time of 0.728185 on 1 procs for 1000 steps with 4000 atoms Performance: 118.651 ns/day, 0.202 hours/ns, 1373.278 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17122 | 0.17122 | 0.17122 | 0.0 | 23.51 Neigh | 0.3545 | 0.3545 | 0.3545 | 0.0 | 48.68 Comm | 0.0051701 | 0.0051701 | 0.0051701 | 0.0 | 0.71 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.18366 | 0.18366 | 0.18366 | 0.0 | 25.22 Other | | 0.01362 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 409 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236 Ave neighs/atom = 0.059 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 252.770716724002, Press = 123.797984194233 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.22 | 18.22 | 18.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 255.05062 -0.3245059 0 131.51405 0.67137888 2.0893956e+08 62000 246.4514 -0.23122412 0 127.16229 0.5544563 2.4492467e+08 Loop time of 0.715905 on 1 procs for 1000 steps with 4000 atoms Performance: 120.686 ns/day, 0.199 hours/ns, 1396.833 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18011 | 0.18011 | 0.18011 | 0.0 | 25.16 Neigh | 0.37237 | 0.37237 | 0.37237 | 0.0 | 52.01 Comm | 0.0053992 | 0.0053992 | 0.0053992 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 20.36 Other | | 0.01221 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 387 ave 387 max 387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179 ave 179 max 179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179 Ave neighs/atom = 0.04475 Neighbor list builds = 54 Dangerous builds = 0 flag: Temp = 252.763647618331, Press = 121.640674222204 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.28 | 19.28 | 19.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 246.4514 -0.23122412 0 127.16229 0.5544563 2.4492467e+08 63000 253.48862 -0.22938714 0 130.80175 0.48663667 2.8693183e+08 Loop time of 0.805272 on 1 procs for 1000 steps with 4000 atoms Performance: 107.293 ns/day, 0.224 hours/ns, 1241.816 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13195 | 0.13195 | 0.13195 | 0.0 | 16.39 Neigh | 0.48748 | 0.48748 | 0.48748 | 0.0 | 60.54 Comm | 0.0052409 | 0.0052409 | 0.0052409 | 0.0 | 0.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15676 | 0.15676 | 0.15676 | 0.0 | 19.47 Other | | 0.02382 | | | 2.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 368 ave 368 max 368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155 Ave neighs/atom = 0.03875 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 252.757112584007, Press = 119.556069078536 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 253.48862 -0.22938714 0 130.80175 0.48663667 2.8693183e+08 64000 254.29838 -0.21286405 0 131.23685 0.41757371 3.3607114e+08 Loop time of 1.12046 on 1 procs for 1000 steps with 4000 atoms Performance: 77.111 ns/day, 0.311 hours/ns, 892.491 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20257 | 0.20257 | 0.20257 | 0.0 | 18.08 Neigh | 0.64615 | 0.64615 | 0.64615 | 0.0 | 57.67 Comm | 0.0054483 | 0.0054483 | 0.0054483 | 0.0 | 0.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23775 | 0.23775 | 0.23775 | 0.0 | 21.22 Other | | 0.02852 | | | 2.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 346 ave 346 max 346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119 ave 119 max 119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119 Ave neighs/atom = 0.02975 Neighbor list builds = 60 Dangerous builds = 0 flag: Temp = 252.746953955151, Press = 117.540701660547 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.16 | 22.16 | 22.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 254.29838 -0.21286405 0 131.23685 0.41757371 3.3607114e+08 65000 254.56111 -0.17137047 0 131.41415 0.35629016 3.936384e+08 Loop time of 1.33288 on 1 procs for 1000 steps with 4000 atoms Performance: 64.822 ns/day, 0.370 hours/ns, 750.255 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21626 | 0.21626 | 0.21626 | 0.0 | 16.22 Neigh | 0.77013 | 0.77013 | 0.77013 | 0.0 | 57.78 Comm | 0.0050735 | 0.0050735 | 0.0050735 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3022 | 0.3022 | 0.3022 | 0.0 | 22.67 Other | | 0.03919 | | | 2.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112 ave 112 max 112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112 Ave neighs/atom = 0.028 Neighbor list builds = 63 Dangerous builds = 0 flag: Temp = 252.746225619458, Press = 115.591330756193 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.83 | 23.83 | 23.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 254.56111 -0.17137047 0 131.41415 0.35629016 3.936384e+08 66000 255.44344 -0.17669508 0 131.86491 0.30580949 4.610872e+08 Loop time of 0.89418 on 1 procs for 1000 steps with 4000 atoms Performance: 96.625 ns/day, 0.248 hours/ns, 1118.343 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13588 | 0.13588 | 0.13588 | 0.0 | 15.20 Neigh | 0.59676 | 0.59676 | 0.59676 | 0.0 | 66.74 Comm | 0.0048704 | 0.0048704 | 0.0048704 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14544 | 0.14544 | 0.14544 | 0.0 | 16.27 Other | | 0.0112 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 313 ave 313 max 313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104 Ave neighs/atom = 0.026 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 252.761668300516, Press = 113.70487107276 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.95 | 25.95 | 25.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 255.44344 -0.17669508 0 131.86491 0.30580949 4.610872e+08 67000 252.71005 -0.18117459 0 130.44751 0.25833776 5.3952201e+08 Loop time of 0.934929 on 1 procs for 1000 steps with 4000 atoms Performance: 92.413 ns/day, 0.260 hours/ns, 1069.600 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11609 | 0.11609 | 0.11609 | 0.0 | 12.42 Neigh | 0.67013 | 0.67013 | 0.67013 | 0.0 | 71.68 Comm | 0.0045249 | 0.0045249 | 0.0045249 | 0.0 | 0.48 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13446 | 0.13446 | 0.13446 | 0.0 | 14.38 Other | | 0.009703 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91 ave 91 max 91 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91 Ave neighs/atom = 0.02275 Neighbor list builds = 69 Dangerous builds = 0 flag: Temp = 252.742687168099, Press = 111.878356359505 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.91 | 28.91 | 28.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 252.71005 -0.18117459 0 130.44751 0.25833776 5.3952201e+08 68000 245.70698 -0.14389721 0 126.86482 0.21465814 6.312406e+08 Loop time of 0.906553 on 1 procs for 1000 steps with 4000 atoms Performance: 95.306 ns/day, 0.252 hours/ns, 1103.079 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10354 | 0.10354 | 0.10354 | 0.0 | 11.42 Neigh | 0.6439 | 0.6439 | 0.6439 | 0.0 | 71.03 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 14.10 Other | | 0.009634 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 281 ave 281 max 281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70 ave 70 max 70 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70 Ave neighs/atom = 0.0175 Neighbor list builds = 73 Dangerous builds = 0 flag: Temp = 252.731494543768, Press = 110.109099577596 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 245.70698 -0.14389721 0 126.86482 0.21465814 6.312406e+08 69000 253.9181 -0.12607129 0 131.12707 0.18947948 7.3843926e+08 Loop time of 1.33184 on 1 procs for 1000 steps with 4000 atoms Performance: 64.873 ns/day, 0.370 hours/ns, 750.843 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17636 | 0.17636 | 0.17636 | 0.0 | 13.24 Neigh | 0.95841 | 0.95841 | 0.95841 | 0.0 | 71.96 Comm | 0.00456 | 0.00456 | 0.00456 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17109 | 0.17109 | 0.17109 | 0.0 | 12.85 Other | | 0.02139 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 273 ave 273 max 273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56 Ave neighs/atom = 0.014 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.730935773577, Press = 108.394517010453 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 34.46 | 34.46 | 34.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 253.9181 -0.12607129 0 131.12707 0.18947948 7.3843926e+08 70000 253.71064 -0.12333094 0 131.02257 0.16209349 8.6347702e+08 Loop time of 1.31543 on 1 procs for 1000 steps with 4000 atoms Performance: 65.682 ns/day, 0.365 hours/ns, 760.209 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15018 | 0.15018 | 0.15018 | 0.0 | 11.42 Neigh | 0.97752 | 0.97752 | 0.97752 | 0.0 | 74.31 Comm | 0.0048583 | 0.0048583 | 0.0048583 | 0.0 | 0.37 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17287 | 0.17287 | 0.17287 | 0.0 | 13.14 Other | | 0.009981 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 257 ave 257 max 257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59 ave 59 max 59 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59 Ave neighs/atom = 0.01475 Neighbor list builds = 80 Dangerous builds = 0 flag: Temp = 252.718558442376, Press = 106.732144130348 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 38.04 | 38.04 | 38.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 253.71064 -0.12333094 0 131.02257 0.16209349 8.6347702e+08 71000 253.75913 -0.057845612 0 131.11312 0.13921151 1.0096675e+09 Loop time of 1.81809 on 1 procs for 1000 steps with 4000 atoms Performance: 47.522 ns/day, 0.505 hours/ns, 550.027 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15906 | 0.15906 | 0.15906 | 0.0 | 8.75 Neigh | 1.4437 | 1.4437 | 1.4437 | 0.0 | 79.41 Comm | 0.0050216 | 0.0050216 | 0.0050216 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19954 | 0.19954 | 0.19954 | 0.0 | 10.98 Other | | 0.01071 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 246 ave 246 max 246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51 Ave neighs/atom = 0.01275 Neighbor list builds = 84 Dangerous builds = 0 flag: Temp = 252.712425546786, Press = 105.11969447808 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.91 | 42.91 | 42.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 253.75913 -0.057845612 0 131.11312 0.13921151 1.0096675e+09 72000 256.73013 -0.1233129 0 132.5834 0.11992834 1.1807266e+09 Loop time of 2.02926 on 1 procs for 1000 steps with 4000 atoms Performance: 42.577 ns/day, 0.564 hours/ns, 492.791 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18539 | 0.18539 | 0.18539 | 0.0 | 9.14 Neigh | 1.5804 | 1.5804 | 1.5804 | 0.0 | 77.88 Comm | 0.0049005 | 0.0049005 | 0.0049005 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24965 | 0.24965 | 0.24965 | 0.0 | 12.30 Other | | 0.008845 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 235 ave 235 max 235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53 ave 53 max 53 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53 Ave neighs/atom = 0.01325 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.72276728805, Press = 103.554990949041 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 47.3 | 47.3 | 47.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 256.73013 -0.1233129 0 132.5834 0.11992834 1.1807266e+09 73000 245.78943 -0.066350931 0 126.98499 0.098432138 1.3800688e+09 Loop time of 2.17514 on 1 procs for 1000 steps with 4000 atoms Performance: 39.721 ns/day, 0.604 hours/ns, 459.739 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17541 | 0.17541 | 0.17541 | 0.0 | 8.06 Neigh | 1.7675 | 1.7675 | 1.7675 | 0.0 | 81.26 Comm | 0.0056078 | 0.0056078 | 0.0056078 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20968 | 0.20968 | 0.20968 | 0.0 | 9.64 Other | | 0.01695 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 219 ave 219 max 219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41 Ave neighs/atom = 0.01025 Neighbor list builds = 92 Dangerous builds = 21 flag: Temp = 252.718249806739, Press = 102.035962527175 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 53.2 | 53.2 | 53.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 245.78943 -0.066350931 0 126.98499 0.098432138 1.3800688e+09 74000 253.42074 -0.075193873 0 130.92085 0.086728734 1.6124991e+09 Loop time of 2.82556 on 1 procs for 1000 steps with 4000 atoms Performance: 30.578 ns/day, 0.785 hours/ns, 353.912 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15497 | 0.15497 | 0.15497 | 0.0 | 5.48 Neigh | 2.433 | 2.433 | 2.433 | 0.0 | 86.11 Comm | 0.0057275 | 0.0057275 | 0.0057275 | 0.0 | 0.20 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22408 | 0.22408 | 0.22408 | 0.0 | 7.93 Other | | 0.007779 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 0.008 Neighbor list builds = 99 Dangerous builds = 91 flag: Temp = 252.717965433543, Press = 100.560674394453 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 60.34 | 60.34 | 60.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 253.42074 -0.075193873 0 130.92085 0.086728734 1.6124991e+09 75000 253.90193 -0.061337356 0 131.18345 0.074357458 1.8841334e+09 Loop time of 2.61256 on 1 procs for 1000 steps with 4000 atoms Performance: 33.071 ns/day, 0.726 hours/ns, 382.766 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11967 | 0.11967 | 0.11967 | 0.0 | 4.58 Neigh | 2.3042 | 2.3042 | 2.3042 | 0.0 | 88.20 Comm | 0.039731 | 0.039731 | 0.039731 | 0.0 | 1.52 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14034 | 0.14034 | 0.14034 | 0.0 | 5.37 Other | | 0.008575 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 0.008 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.719287138317, Press = 99.1272849824149 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 68.25 | 68.25 | 68.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 253.90193 -0.061337356 0 131.18345 0.074357458 1.8841334e+09 76000 257.3646 -0.034930483 0 132.99974 0.064505392 2.2013926e+09 Loop time of 3.52363 on 1 procs for 1000 steps with 4000 atoms Performance: 24.520 ns/day, 0.979 hours/ns, 283.799 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1868 | 0.1868 | 0.1868 | 0.0 | 5.30 Neigh | 3.0155 | 3.0155 | 3.0155 | 0.0 | 85.58 Comm | 0.034014 | 0.034014 | 0.034014 | 0.0 | 0.97 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27865 | 0.27865 | 0.27865 | 0.0 | 7.91 Other | | 0.008648 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 188 ave 188 max 188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25 ave 25 max 25 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25 Ave neighs/atom = 0.00625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.72698672343, Press = 97.734055685939 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 77.74 | 77.74 | 77.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 257.3646 -0.034930483 0 132.99974 0.064505392 2.2013926e+09 77000 247.85861 -0.046037231 0 128.07489 0.053182254 2.5713256e+09 Loop time of 3.68619 on 1 procs for 1000 steps with 4000 atoms Performance: 23.439 ns/day, 1.024 hours/ns, 271.283 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14573 | 0.14573 | 0.14573 | 0.0 | 3.95 Neigh | 3.2713 | 3.2713 | 3.2713 | 0.0 | 88.75 Comm | 0.058364 | 0.058364 | 0.058364 | 0.0 | 1.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20248 | 0.20248 | 0.20248 | 0.0 | 5.49 Other | | 0.00825 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 179 ave 179 max 179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27 ave 27 max 27 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27 Ave neighs/atom = 0.00675 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.729758426906, Press = 96.3793351053451 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 88.23 | 88.23 | 88.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 247.85861 -0.046037231 0 128.07489 0.053182254 2.5713256e+09 78000 253.11518 -0.03847802 0 130.79962 0.046547945 3.000496e+09 Loop time of 4.76379 on 1 procs for 1000 steps with 4000 atoms Performance: 18.137 ns/day, 1.323 hours/ns, 209.917 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18678 | 0.18678 | 0.18678 | 0.0 | 3.92 Neigh | 4.3493 | 4.3493 | 4.3493 | 0.0 | 91.30 Comm | 0.053349 | 0.053349 | 0.053349 | 0.0 | 1.12 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16643 | 0.16643 | 0.16643 | 0.0 | 3.49 Other | | 0.007921 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 163 ave 163 max 163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24 Ave neighs/atom = 0.006 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.714973624431, Press = 95.0615608766557 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 100.7 | 100.7 | 100.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 253.11518 -0.03847802 0 130.79962 0.046547945 3.000496e+09 79000 253.50773 -0.040253756 0 131.00076 0.039935873 3.5025928e+09 Loop time of 4.20307 on 1 procs for 1000 steps with 4000 atoms Performance: 20.556 ns/day, 1.168 hours/ns, 237.921 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11903 | 0.11903 | 0.11903 | 0.0 | 2.83 Neigh | 3.7896 | 3.7896 | 3.7896 | 0.0 | 90.16 Comm | 0.062945 | 0.062945 | 0.062945 | 0.0 | 1.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22374 | 0.22374 | 0.22374 | 0.0 | 5.32 Other | | 0.00773 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.711878045725, Press = 93.7792593057395 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 115.5 | 115.5 | 115.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 253.50773 -0.040253756 0 131.00076 0.039935873 3.5025928e+09 80000 253.43189 -0.036324272 0 130.96549 0.034201026 4.089017e+09 Loop time of 5.22378 on 1 procs for 1000 steps with 4000 atoms Performance: 16.540 ns/day, 1.451 hours/ns, 191.432 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12079 | 0.12079 | 0.12079 | 0.0 | 2.31 Neigh | 4.6888 | 4.6888 | 4.6888 | 0.0 | 89.76 Comm | 0.18367 | 0.18367 | 0.18367 | 0.0 | 3.52 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22217 | 0.22217 | 0.22217 | 0.0 | 4.25 Other | | 0.008298 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 149 ave 149 max 149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.716835079782, Press = 92.5310260858204 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 135.3 | 135.3 | 135.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 253.43189 -0.036324272 0 130.96549 0.034201026 4.089017e+09 81000 257.39072 -0.017763935 0 133.03041 0.029765297 4.7726693e+09 Loop time of 5.44554 on 1 procs for 1000 steps with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20547 | 0.20547 | 0.20547 | 0.0 | 1.61 Neigh | 12.111 | 12.111 | 12.111 | 0.0 | 94.83 Comm | 0.2379 | 0.2379 | 0.2379 | 0.0 | 1.86 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20957 | 0.20957 | 0.20957 | 0.0 | 1.64 Other | | 0.007826 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 119 ave 119 max 119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.714847222344, Press = 134.668689884387 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 390.1 | 390.1 | 390.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 333.53293 -8.736249e-05 0 172.40686 0.014354039 1.2829181e+10 82000 334.84021 -8.4393259e-05 0 173.08261 0.012382698 1.4929894e+10 Loop time of 17.0434 on 1 procs for 1000 steps with 4000 atoms Performance: 5.069 ns/day, 4.734 hours/ns, 58.674 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25102 | 0.25102 | 0.25102 | 0.0 | 1.47 Neigh | 16.358 | 16.358 | 16.358 | 0.0 | 95.98 Comm | 0.23538 | 0.23538 | 0.23538 | 0.0 | 1.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19101 | 0.19101 | 0.19101 | 0.0 | 1.12 Other | | 0.00787 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.710428717316, Press = 132.92218634797 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 446.7 | 446.7 | 446.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 334.84021 -8.4393259e-05 0 173.08261 0.012382698 1.4929894e+10 83000 337.3057 -8.3290074e-05 0 174.35705 0.010717001 1.7377401e+10 Loop time of 17.121 on 1 procs for 1000 steps with 4000 atoms Performance: 5.046 ns/day, 4.756 hours/ns, 58.408 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14433 | 0.14433 | 0.14433 | 0.0 | 0.84 Neigh | 16.367 | 16.367 | 16.367 | 0.0 | 95.60 Comm | 0.39793 | 0.39793 | 0.39793 | 0.0 | 2.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19128 | 0.19128 | 0.19128 | 0.0 | 1.12 Other | | 0.02 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 109 ave 109 max 109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.721926957092, Press = 131.22038424022 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 523.5 | 523.5 | 523.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 337.3057 -8.3290074e-05 0 174.35705 0.010717001 1.7377401e+10 84000 324.17849 -8.4043212e-05 0 167.57145 0.0088562662 2.0210073e+10 Loop time of 19.5482 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.156 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26457 | 0.26457 | 0.26457 | 0.0 | 1.35 Neigh | 18.826 | 18.826 | 18.826 | 0.0 | 96.31 Comm | 0.25614 | 0.25614 | 0.25614 | 0.0 | 1.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19298 | 0.19298 | 0.19298 | 0.0 | 0.99 Other | | 0.008116 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.704212500438, Press = 129.561590093212 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 605.5 | 605.5 | 605.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 324.17849 -8.4043212e-05 0 167.57145 0.0088562662 2.0210073e+10 85000 330.88418 -8.6763142e-05 0 171.03769 0.0077738467 2.3500353e+10 Loop time of 25.2882 on 1 procs for 1000 steps with 4000 atoms Performance: 3.417 ns/day, 7.025 hours/ns, 39.544 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14012 | 0.14012 | 0.14012 | 0.0 | 0.55 Neigh | 24.276 | 24.276 | 24.276 | 0.0 | 96.00 Comm | 0.66249 | 0.66249 | 0.66249 | 0.0 | 2.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20062 | 0.20062 | 0.20062 | 0.0 | 0.79 Other | | 0.008903 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 97 ave 97 max 97 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.689246508737, Press = 127.944197003751 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 699.5 | 699.5 | 699.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 330.88418 -8.6763142e-05 0 171.03769 0.0077738467 2.3500353e+10 86000 333.5454 -9.1715163e-05 0 172.4133 0.006736509 2.7337222e+10 Loop time of 28.4458 on 1 procs for 1000 steps with 4000 atoms Performance: 3.037 ns/day, 7.902 hours/ns, 35.155 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 | 0.19689 | 0.19689 | 0.19689 | 0.0 | 0.69 Neigh | 27.239 | 27.239 | 27.239 | 0.0 | 95.76 Comm | 0.79944 | 0.79944 | 0.79944 | 0.0 | 2.81 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 0.71 Other | | 0.009061 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.694144761734, Press = 126.366676199359 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 806.9 | 806.9 | 806.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 333.5454 -9.1715163e-05 0 172.4133 0.006736509 2.7337222e+10 87000 333.3152 -0.00010070439 0 172.2943 0.0057893424 3.1787766e+10 Loop time of 29.591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.920 ns/day, 8.220 hours/ns, 33.794 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18008 | 0.18008 | 0.18008 | 0.0 | 0.61 Neigh | 28.102 | 28.102 | 28.102 | 0.0 | 94.97 Comm | 1.1638 | 1.1638 | 1.1638 | 0.0 | 3.93 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.46 Other | | 0.008321 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.684898090116, Press = 124.827571989649 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 942.8 | 942.8 | 942.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 333.3152 -0.00010070439 0 172.2943 0.0057893424 3.1787766e+10 88000 337.21839 -0.00011108876 0 174.31189 0.0050369347 3.6964014e+10 Loop time of 44.3113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.309 hours/ns, 22.568 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14705 | 0.14705 | 0.14705 | 0.0 | 0.33 Neigh | 43.003 | 43.003 | 43.003 | 0.0 | 97.05 Comm | 0.91467 | 0.91467 | 0.91467 | 0.0 | 2.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22484 | 0.22484 | 0.22484 | 0.0 | 0.51 Other | | 0.02121 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.686114409478, Press = 123.325499681174 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1079 | 1079 | 1079 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 337.21839 -0.00011108876 0 174.31189 0.0050369347 3.6964014e+10 89000 326.11532 -0.00012818453 0 168.57257 0.0041884742 4.2988212e+10 Loop time of 46.2344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.843 hours/ns, 21.629 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15753 | 0.15753 | 0.15753 | 0.0 | 0.34 Neigh | 44.984 | 44.984 | 44.984 | 0.0 | 97.30 Comm | 0.90284 | 0.90284 | 0.90284 | 0.0 | 1.95 Output | 0.013174 | 0.013174 | 0.013174 | 0.0 | 0.03 Modify | 0.16809 | 0.16809 | 0.16809 | 0.0 | 0.36 Other | | 0.008687 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 69 ave 69 max 69 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.693188018191, Press = 121.859139624001 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1265 | 1265 | 1265 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 326.11532 -0.00012818453 0 168.57257 0.0041884742 4.2988212e+10 90000 334.90412 -0.00015394511 0 173.11558 0.0036996101 4.9980247e+10 Loop time of 41.894 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.637 hours/ns, 23.870 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17255 | 0.17255 | 0.17255 | 0.0 | 0.41 Neigh | 40.624 | 40.624 | 40.624 | 0.0 | 96.97 Comm | 0.92946 | 0.92946 | 0.92946 | 0.0 | 2.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1603 | 0.1603 | 0.1603 | 0.0 | 0.38 Other | | 0.00757 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.701563596792, Press = 120.427234028442 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1465 | 1465 | 1465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 334.90412 -0.00015394511 0 173.11558 0.0036996101 4.9980247e+10 91000 339.09482 -0.00019432481 0 175.28175 0.003222807 5.8092548e+10 Loop time of 47.7393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.810 ns/day, 13.261 hours/ns, 20.947 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1444 | 0.1444 | 0.1444 | 0.0 | 0.30 Neigh | 46.238 | 46.238 | 46.238 | 0.0 | 96.86 Comm | 1.1452 | 1.1452 | 1.1452 | 0.0 | 2.40 Output | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.00 Modify | 0.17567 | 0.17567 | 0.17567 | 0.0 | 0.37 Other | | 0.03521 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.702724340306, Press = 119.028583361902 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1699 | 1699 | 1699 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 339.09482 -0.00019432481 0 175.28175 0.003222807 5.8092548e+10 92000 328.37879 -0.00026240081 0 169.74245 0.0026850194 6.7524392e+10 Loop time of 43.129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.003 ns/day, 11.980 hours/ns, 23.186 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14056 | 0.14056 | 0.14056 | 0.0 | 0.33 Neigh | 41.781 | 41.781 | 41.781 | 0.0 | 0.35 Neigh | 41.747 | 41.747 | 41.747 | 0.0 | 96.67 Comm | 1.1212 | 1.1212 | 1.1212 | 0.0 | 2.60 Output | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.00 Modify | 0.15665 | 0.15665 | 0.15665 | 0.0 | 0.36 Other | | 0.00749 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.82711194673, Press = 93.3406804854393 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1232 | 1232 | 1232 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 274.72794 0 0 142.00998 0.0035868079 4.2289238e+10 93000 267.43385 0 0 138.23958 0.0030011019 4.9200643e+10 Loop time of 37.8235 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.507 hours/ns, 26.439 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13831 | 0.13831 | 0.13831 | 0.0 | 0.37 Neigh | 36.814 | 36.814 | 36.814 | 0.0 | 97.33 Comm | 0.74038 | 0.74038 | 0.74038 | 0.0 | 1.96 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.33 Other | | 0.007312 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 77 ave 77 max 77 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.824972303845, Press = 92.2812323742451 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1441 | 1441 | 1441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 267.43385 0 0 138.23958 0.0030011019 4.9200643e+10 94000 274.11919 0 0 141.69531 0.0026456436 5.7206218e+10 Loop time of 44.0819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1588 | 0.1588 | 0.1588 | 0.0 | 0.36 Neigh | 42.907 | 42.907 | 42.907 | 0.0 | 97.33 Comm | 0.81313 | 0.81313 | 0.81313 | 0.0 | 1.84 Output | 0.0042729 | 0.0042729 | 0.0042729 | 0.0 | 0.01 Modify | 0.17697 | 0.17697 | 0.17697 | 0.0 | 0.40 Other | | 0.02167 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 70 ave 70 max 70 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.813510417772, Press = 91.2455600746184 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1673 | 1673 | 1673 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 274.11919 0 0 141.69531 0.0026456436 5.7206218e+10 95000 273.53035 0 0 141.39093 0.0022694776 6.6544897e+10 Loop time of 47.6456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.235 hours/ns, 20.988 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.22 Neigh | 45.96 | 45.96 | 45.96 | 0.0 | 96.46 Comm | 1.4055 | 1.4055 | 1.4055 | 0.0 | 2.95 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.35 Other | | 0.006522 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 69 ave 69 max 69 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.812786623662, Press = 90.2328728609426 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1935 | 1935 | 1935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 273.53035 0 0 141.39093 0.0022694776 6.6544897e+10 96000 278.45102 0 0 143.93448 0.0019859703 7.7412519e+10 Loop time of 46.5926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.463 timesteps/s 78.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.23 Neigh | 45.34 | 45.34 | 45.34 | 0.0 | 97.31 Comm | 0.9708 | 0.9708 | 0.9708 | 0.0 | 2.08 Output | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 0.35 Other | | 0.007199 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 67 ave 67 max 67 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.821913755945, Press = 89.2424143901591 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2256 | 2256 | 2256 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 278.45102 0 0 143.93448 0.0019859703 7.7412519e+10 97000 272.05092 0 0 140.6262 0.0016684385 9.0027487e+10 Loop time of 55.6907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.470 hours/ns, 17.956 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.21 Neigh | 54.29 | 54.29 | 54.29 | 0.0 | 97.48 Comm | 1.1691 | 1.1691 | 1.1691 | 0.0 | 2.10 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.20 Other | | 0.005264 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63 ave 63 max 63 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.822631368493, Press = 88.273460985165 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2620 | 2620 | 2620 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 272.05092 0 0 140.6262 0.0 Press Volume 97000 254.93488 -0.00029924576 0 131.77843 0.0025538462 5.5114587e+10 98000 253.35498 -0.00023288428 0 130.96182 0.0021802599 6.4158446e+10 Loop time of 46.3462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.874 hours/ns, 21.577 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.33 Neigh | 44.325 | 44.325 | 44.325 | 0.0 | 95.64 Comm | 1.7119 | 1.7119 | 1.7119 | 0.0 | 3.69 Output | 0.014474 | 0.014474 | 0.014474 | 0.0 | 0.03 Modify | 0.13743 | 0.13743 | 0.13743 | 0.0 | 0.30 Other | | 0.006364 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.74132272178, Press = 74.6432661079453 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1871 | 1871 | 1871 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 253.35498 -0.00023288428 0 130.96182 0.0021802599 6.4158446e+10 99000 246.72537 -0.00016108776 0 127.53498 0.0018252318 7.4632693e+10 Loop time of 42.9961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.009 ns/day, 11.943 hours/ns, 23.258 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.28 Neigh | 41.909 | 41.909 | 41.909 | 0.0 | 97.47 Comm | 0.82323 | 0.82323 | 0.82323 | 0.0 | 1.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13776 | 0.13776 | 0.13776 | 0.0 | 0.32 Other | | 0.005558 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 55 ave 55 max 55 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.734934081093, Press = 73.8500540649833 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2177 | 2177 | 2177 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 246.72537 -0.00016108776 0 127.53498 0.0018252318 7.4632693e+10 100000 253.35109 -9.7501996e-05 0 130.95995 0.0016116359 8.6794027e+10 Loop time of 46.0257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.877 ns/day, 12.785 hours/ns, 21.727 timesteps/s 83.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.26 Neigh | 44.8 | 44.8 | 44.8 | 0.0 | 97.34 Comm | 0.97835 | 0.97835 | 0.97835 | 0.0 | 2.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11969 | 0.11969 | 0.11969 | 0.0 | 0.26 Other | | 0.005655 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.730257263026, Press = 73.0735207075996 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2515 | 2515 | 2515 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 253.35109 -9.7501996e-05 0 130.95995 0.0016116359 8.6794027e+10 101000 254.83965 -5.0369322e-05 0 131.72945 0.0013934856 1.0097154e+11 Loop time of 57.235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.510 ns/day, 15.899 hours/ns, 17.472 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1155 | 0.1155 | 0.1155 | 0.0 | 0.20 Neigh | 55.834 | 55.834 | 55.834 | 0.0 | 97.55 Comm | 1.1576 | 1.1576 | 1.1576 | 0.0 | 2.02 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.21 Other | | 0.005811 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.733501813165, Press = 72.3131458120984 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2934 | 2934 | 2934 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 254.83965 -5.0369322e-05 0 131.72945 0.0013934856 1.0097154e+11 102000 253.22159 -2.0193776e-05 0 130.89309 0.0011900501 1.1748171e+11 Loop time of 56.8402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.789 hours/ns, 17.593 timesteps/s 89.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10801 | 0.10801 | 0.10801 | 0.0 | 0.19 Neigh | 55.361 | 55.361 | 55.361 | 0.0 | 97.40 Comm | 1.2433 | 1.2433 | 1.2433 | 0.0 | 2.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.22 Other | | 0.005244 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.744096042465, Press = 71.5684304805955 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3408 | 3408 | 3408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 253.22159 -2.0193776e-05 0 130.89309 0.0011900501 1.1748171e+11 103000 250.47214 -2.8543825e-06 0 129.47188 0.0010126032 1.3656992e+11 Loop time of 63.1059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.529 hours/ns, 15.846 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10293 | 0.10293 | 0.10293 | 0.0 | 0.16 Neigh | 61.622 | 61.622 | 61.622 | 0.0 | 97.65 Comm | 1.2647 | 1.2647 | 1.2647 | 0.0 | 2.00 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.18 Other | | 0.005555 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.734632159014, Press = 70.8388960018366 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3953 | 3953 | 3953 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 250.47214 -2.8543825e-06 0 129.47188 0.0010126032 1.3656992e+11 104000 245.96816 0 0 127.14372 0.00085548412 1.5874574e+11 Loop time of 107.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.938 hours/ns, 9.278 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17993 | 0.17993 | 0.17993 | 0.0 | 0.17 Neigh | 104.43 | 104.43 | 104.43 | 0.0 | 96.89 Comm | 3.0084 | 3.0084 | 3.0084 | 0.0 | 2.79 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.14 Other | | 0.005048 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.726373640854, Press = 70.1240831777514 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4581 | 4581 | 4581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 245.96816 0 0 127.14372 0.00085548412 1.5874574e+11 105000 253.30287 0 0 130.93512 0.0007580039 1.8450316e+11 Loop time of 149.235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.579 ns/day, 41.454 hours/ns, 6.701 timesteps/s 51.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.07 Neigh | 146.05 | 146.05 | 146.05 | 0.0 | 97.87 Comm | 2.8314 | 2.8314 | 2.8314 | 0.0 | 1.90 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.241 | 0.241 | 0.241 | 0.0 | 0.16 Other | | 0.005123 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 43 ave 43 max 43 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.72404661408, Press = 69.4235510286925 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5314 | 5314 | 5314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 253.30287 0 0 130.93512 0.0007580039 1.8450316e+11 ERROR on proc 0: Failed to allocate 6324668500 bytes for array atom:binhead (../memory.cpp:64)