LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.15558 3.15558 3.15558 Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4164 ghost atom cutoff = 10.4164 binsize = 5.20821, 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) = 4.979 | 4.979 | 4.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -17480.829 0 -17410.25 2399.1699 31422.178 1000 283.63214 -17411.655 0 -17338.367 1556.5189 31516.872 Loop time of 305.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.923 hours/ns, 3.271 timesteps/s 27.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.94 | 301.94 | 301.94 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0979 | 1.0979 | 1.0979 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.3895 | 2.3895 | 2.3895 | 0.0 | 0.78 Other | | 0.2978 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407616 ave 407616 max 407616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407616 Ave neighs/atom = 203.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 283.63214 -17411.655 0 -17338.367 1556.5189 31516.872 2000 272.16008 -17410.258 0 -17339.935 -2337.2684 31553.436 Loop time of 312.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.276 ns/day, 86.847 hours/ns, 3.198 timesteps/s 26.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.52 | 309.52 | 309.52 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69233 | 0.69233 | 0.69233 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0095 | 2.0095 | 2.0095 | 0.0 | 0.64 Other | | 0.4288 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410183 ave 410183 max 410183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410183 Ave neighs/atom = 205.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 272.16008 -17410.258 0 -17339.935 -2337.2684 31553.436 3000 276.03586 -17412.333 0 -17341.007 1240.515 31517.938 Loop time of 311.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.277 ns/day, 86.604 hours/ns, 3.207 timesteps/s 26.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.95 | 308.95 | 308.95 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76311 | 0.76311 | 0.76311 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5322 | 1.5322 | 1.5322 | 0.0 | 0.49 Other | | 0.5334 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407718 ave 407718 max 407718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407718 Ave neighs/atom = 203.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 276.03586 -17412.333 0 -17341.007 1240.515 31517.938 4000 279.8495 -17409.494 0 -17337.183 -644.25161 31538.657 Loop time of 318.562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.271 ns/day, 88.489 hours/ns, 3.139 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.84 | 314.84 | 314.84 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0105 | 1.0105 | 1.0105 | 0.0 | 0.32 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.874 | 1.874 | 1.874 | 0.0 | 0.59 Other | | 0.8361 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409877 ave 409877 max 409877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409877 Ave neighs/atom = 204.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 279.8495 -17409.494 0 -17337.183 -644.25161 31538.657 5000 270.36925 -17410.971 0 -17341.11 -1849.1088 31548.535 Loop time of 319.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.797 hours/ns, 3.128 timesteps/s 25.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.96 | 315.96 | 315.96 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94463 | 0.94463 | 0.94463 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0247 | 2.0247 | 2.0247 | 0.0 | 0.63 Other | | 0.7382 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409232 ave 409232 max 409232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409232 Ave neighs/atom = 204.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 269.090154335547, Press = -19.124549633274 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 270.36925 -17410.971 0 -17341.11 -1849.1088 31548.535 6000 267.18654 -17407.768 0 -17338.729 785.13944 31526.537 Loop time of 316.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.806 hours/ns, 3.164 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.33 | 312.33 | 312.33 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3121 | 1.3121 | 1.3121 | 0.0 | 0.42 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 1.7878 | 1.7878 | 1.7878 | 0.0 | 0.57 Other | | 0.6691 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409059 ave 409059 max 409059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409059 Ave neighs/atom = 204.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.037276447752, Press = -14.4153939615452 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 267.18654 -17407.768 0 -17338.729 785.13944 31526.537 7000 277.33775 -17409.807 0 -17338.145 3853.0287 31495.687 Loop time of 309.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.279 ns/day, 86.085 hours/ns, 3.227 timesteps/s 26.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.44 | 306.44 | 306.44 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93305 | 0.93305 | 0.93305 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0902 | 2.0902 | 2.0902 | 0.0 | 0.67 Other | | 0.4449 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409337 ave 409337 max 409337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409337 Ave neighs/atom = 204.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830023259147, Press = 21.6776928201182 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 277.33775 -17409.807 0 -17338.145 3853.0287 31495.687 8000 270.71027 -17410.292 0 -17340.343 -667.70237 31537.61 Loop time of 292.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.295 ns/day, 81.264 hours/ns, 3.418 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 289.36 | 289.36 | 289.36 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85111 | 0.85111 | 0.85111 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5941 | 1.5941 | 1.5941 | 0.0 | 0.54 Other | | 0.7434 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410473 ave 410473 max 410473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410473 Ave neighs/atom = 205.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.829860412121, Press = 21.4843198257087 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 270.71027 -17410.292 0 -17340.343 -667.70237 31537.61 9000 279.0135 -17409.391 0 -17337.296 -1679.0011 31549.645 Loop time of 300.214 on 1 procs for 1000 steps with 2000 atoms Performance: 0.288 ns/day, 83.393 hours/ns, 3.331 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.14 | 297.14 | 297.14 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98535 | 0.98535 | 0.98535 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6902 | 1.6902 | 1.6902 | 0.0 | 0.56 Other | | 0.3987 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409277 ave 409277 max 409277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409277 Ave neighs/atom = 204.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864610147605, Press = 4.53898748324287 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 279.0135 -17409.391 0 -17337.296 -1679.0011 31549.645 10000 262.88391 -17408.82 0 -17340.893 415.99271 31528.898 Loop time of 307.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.281 ns/day, 85.362 hours/ns, 3.254 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.9 | 303.9 | 303.9 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0717 | 1.0717 | 1.0717 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1361 | 2.1361 | 2.1361 | 0.0 | 0.70 Other | | 0.2005 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409016 ave 409016 max 409016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409016 Ave neighs/atom = 204.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973377398816, Press = 3.47417869002114 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 262.88391 -17408.82 0 -17340.893 415.99271 31528.898 11000 266.65999 -17408.739 0 -17339.837 1199.3713 31521.741 Loop time of 284.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.078 hours/ns, 3.513 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.76 | 281.76 | 281.76 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0664 | 1.0664 | 1.0664 | 0.0 | 0.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5004 | 1.5004 | 1.5004 | 0.0 | 0.53 Other | | 0.3553 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409698 ave 409698 max 409698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409698 Ave neighs/atom = 204.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.980497054197, Press = 3.3932414953893 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 266.65999 -17408.739 0 -17339.837 1199.3713 31521.741 12000 270.55406 -17410.532 0 -17340.624 474.95519 31526.37 Loop time of 317.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.272 ns/day, 88.256 hours/ns, 3.147 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.84 | 313.84 | 313.84 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64808 | 0.64808 | 0.64808 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.691 | 2.691 | 2.691 | 0.0 | 0.85 Other | | 0.5423 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409520 ave 409520 max 409520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409520 Ave neighs/atom = 204.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.597319038362, Press = 10.5543624622447 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 270.55406 -17410.532 0 -17340.624 474.95519 31526.37 13000 271.02664 -17407.752 0 -17337.721 -4175.1193 31574.043 Loop time of 321.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.193 hours/ns, 3.114 timesteps/s 25.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.52 | 318.52 | 318.52 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35383 | 0.35383 | 0.35383 | 0.0 | 0.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.7526 | 1.7526 | 1.7526 | 0.0 | 0.55 Other | | 0.4687 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409943 ave 409943 max 409943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409943 Ave neighs/atom = 204.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.064793659373, Press = 0.871586410272923 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 271.02664 -17407.752 0 -17337.721 -4175.1193 31574.043 14000 274.80903 -17410.051 0 -17339.042 -636.32983 31538.226 Loop time of 325.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.506 hours/ns, 3.069 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.46 | 322.46 | 322.46 | 0.0 | 9Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69758 | 0.69758 | 0.69758 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1987 | 2.1987 | 2.1987 | 0.0 | 0.70 Other | | 0.4049 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408884 ave 408884 max 408884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408884 Ave neighs/atom = 204.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.349791179738, Press = -2.46572147293044 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 312.53824 -17397.321 0 -17316.564 1542.0797 31536.271 15000 312.18363 -17399.781 0 -17319.116 -4799.0703 31594.32 Loop time of 326.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.627 hours/ns, 3.065 timesteps/s 24.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.95 | 321.95 | 321.95 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.419 | 1.419 | 1.419 | 0.0 | 0.43 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.4397 | 2.4397 | 2.4397 | 0.0 | 0.75 Other | | 0.4496 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409220 ave 409220 max 409220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409220 Ave neighs/atom = 204.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.619988254639, Press = 3.69356336495754 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 312.18363 -17399.781 0 -17319.116 -4799.0703 31594.32 16000 320.88727 -17398.415 0 -17315.5 4596.9501 31506.485 Loop time of 308.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.280 ns/day, 85.832 hours/ns, 3.236 timesteps/s 25.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.66 | 305.66 | 305.66 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0999 | 1.0999 | 1.0999 | 0.0 | 0.36 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9036 | 1.9036 | 1.9036 | 0.0 | 0.62 Other | | 0.3271 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407999 ave 407999 max 407999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407999 Ave neighs/atom = 204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.655729716035, Press = 1.32127772445568 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 320.88727 -17398.415 0 -17315.5 4596.9501 31506.485 17000 309.82687 -17399.737 0 -17319.681 -2211.4588 31568.732 Loop time of 308.244 on 1 procs for 1000 steps with 2000 atoms Performance: 0.280 ns/day, 85.623 hours/ns, 3.244 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.85 | 304.85 | 304.85 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64344 | 0.64344 | 0.64344 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3074 | 2.3074 | 2.3074 | 0.0 | 0.75 Other | | 0.4457 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410231 ave 410231 max 410231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410231 Ave neighs/atom = 205.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.756524851716, Press = 0.964664358518173 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 309.82687 -17399.737 0 -17319.681 -2211.4588 31568.732 18000 318.64978 -17397.789 0 -17315.453 1246.5889 31539.184 Loop time of 294.581 on 1 procs for 1000 steps with 2000 atoms Performance: 0.293 ns/day, 81.828 hours/ns, 3.395 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.66 | 291.66 | 291.66 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77055 | 0.77055 | 0.77055 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8189 | 1.8189 | 1.8189 | 0.0 | 0.62 Other | | 0.3351 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408329 ave 408329 max 408329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408329 Ave neighs/atom = 204.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.909132543051, Press = 3.12305402699366 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 318.64978 -17397.789 0 -17315.453 1246.5889 31539.184 19000 308.92858 -17399.691 0 -17319.866 -1511.206 31561.88 Loop time of 347.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.485 hours/ns, 2.879 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.09 | 344.09 | 344.09 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2218 | 1.2218 | 1.2218 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.6716 | 1.6716 | 1.6716 | 0.0 | 0.48 Other | | 0.3642 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409670 ave 409670 max 409670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409670 Ave neighs/atom = 204.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.007535289564, Press = -0.764662275531826 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 308.92858 -17399.691 0 -17319.866 -1511.206 31561.88 20000 319.61514 -17399.028 0 -17316.443 3102.9305 31519.88 Loop time of 351.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.645 hours/ns, 2.845 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347 | 347 | 347 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2385 | 1.2385 | 1.2385 | 0.0 | 0.35 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.9688 | 2.9688 | 2.9688 | 0.0 | 0.84 Other | | 0.3147 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408428 ave 408428 max 408428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408428 Ave neighs/atom = 204.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.008729779053, Press = 8.21028846248362 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 319.61514 -17399.028 0 -17316.443 3102.9305 31519.88 21000 318.39254 -17400.343 0 -17318.073 -1154.5999 31558.309 Loop time of 340.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.470 hours/ns, 2.940 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.89 | 335.89 | 335.89 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3084 | 1.3084 | 1.3084 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.1171 | 2.1171 | 2.1171 | 0.0 | 0.62 Other | | 0.7721 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409744 ave 409744 max 409744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409744 Ave neighs/atom = 204.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.948866587108, Press = -2.68840464852793 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 318.39254 -17400.343 0 -17318.073 -1154.5999 31558.309 22000 308.52069 -17400.891 0 -17321.172 -87.692146 31547.285 Loop time of 340.582 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.606 hours/ns, 2.936 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.2 | 336.2 | 336.2 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98132 | 0.98132 | 0.98132 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.9029 | 2.9029 | 2.9029 | 0.0 | 0.85 Other | | 0.4981 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408782 ave 408782 max 408782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408782 Ave neighs/atom = 204.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.983328922772, Press = 4.54088834179822 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 308.52069 -17400.891 0 -17321.172 -87.692146 31547.285 23000 311.79839 -17398.032 0 -17317.466 1116.3331 31539.277 Loop time of 344.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.570 hours/ns, 2.907 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 339.73 | 339.73 | 339.73 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98628 | 0.98628 | 0.98628 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 3.1561 | 3.1561 | 3.1561 | 0.0 | 0.92 Other | | 0.1807 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409240 ave 409240 max 409240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409240 Ave neighs/atom = 204.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.798086765011, Press = -0.338742964212794 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 311.79839 -17398.032 0 -17317.466 1116.3331 31539.277 24000 307.22488 -17400.031 0 -17320.647 -2074.5689 31567.352 Loop time of 342.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.233 hours/ns, 2.917 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.82 | 338.82 | 338.82 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76304 | 0.76304 | 0.76304 | 0.0 | 0.22 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.4165 | 2.4165 | 2.4165 | 0.0 | 0.70 Other | | 0.8366 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408655 ave 408655 max 408655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408655 Ave neighs/atom = 204.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.674610360442, Press = 2.66132561606824 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 307.22488 -17400.031 0 -17320.647 -2074.5689 31567.352 25000 307.13899 -17401.97 0 -17322.608 4021.2473 31505.946 Loop time of 339.647 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.346 hours/ns, 2.944 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.16 | 336.16 | 336.16 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69295 | 0.69295 | 0.69295 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 2.1103 | 2.1103 | 2.1103 | 0.0 | 0.62 Other | | 0.6872 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409009 ave 409009 max 409009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409009 Ave neighs/atom = 204.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.607092970669, Press = 0.534777304042125 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 307.13899 -17401.97 0 -17322.608 4021.2473 31505.946 26000 315.07765 -17398.956 0 -17317.542 -5356.2824 31601.704 Loop time of 338.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.255 ns/day, 94.088 hours/ns, 2.952 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.38 | 334.38 | 334.38 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0375 | 1.0375 | 1.0375 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.6169 | 2.6169 | 2.6169 | 0.0 | 0.77 Other | | 0.6778 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409888 ave 409888 max 409888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409888 Ave neighs/atom = 204.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437086397688, Press = 0.918502761001568 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 315.07765 -17398.956 0 -17317.542 -5356.2824 31601.704 27000 308.04876 -17399.857 0 -17320.26 2744.4584 31520.761 Loop time of 341.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.966 hours/ns, 2.925 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.28 | 338.28 | 338.28 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65439 | 0.65439 | 0.65439 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.5179 | 2.5179 | 2.5179 | 0.0 | 0.74 Other | | 0.4294 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407600 ave 407600 max 407600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407600 Ave neighs/atom = 203.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430006899696, Press = 1.96242614068466 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 308.04876 -17399.857 0 -17320.26 2744.4584 31520.761 28000 327.28545 -17397.976 0 -17313.408 -1047.8653 31562.316 Loop time of 338.082 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.912 hours/ns, 2.958 timesteps/s 23.8% CPU use with 1 MPI tasks x no OpenMP threads MPI taads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 341.51 | 341.51 | 341.51 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5882 | 0.5882 | 0.5882 | 0.0 | 0.17 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.9467 | 2.9467 | 2.9467 | 0.0 | 0.85 Other | | 0.1966 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409903 ave 409903 max 409903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409903 Ave neighs/atom = 204.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828864736027, Press = 0.314023598188559 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 248.04431 -17416.569 0 -17352.476 -378.25463 31525.092 29000 253.39657 -17414.995 0 -17349.52 566.55262 31518.553 Loop time of 342.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.153 hours/ns, 2.919 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 339.65 | 339.65 | 339.65 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87091 | 0.87091 | 0.87091 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.9015 | 1.9015 | 1.9015 | 0.0 | 0.56 Other | | 0.1313 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409516 ave 409516 max 409516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409516 Ave neighs/atom = 204.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794771609389, Press = -0.00107282031367428 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 253.39657 -17414.995 0 -17349.52 566.55262 31518.553 30000 253.0246 -17414.324 0 -17348.945 -2578.4818 31549.404 Loop time of 341.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.841 hours/ns, 2.929 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.27 | 338.27 | 338.27 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94496 | 0.94496 | 0.94496 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8972 | 1.8972 | 1.8972 | 0.0 | 0.56 Other | | 0.3184 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410253 ave 410253 max 410253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410253 Ave neighs/atom = 205.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.798137320519, Press = -0.378656127961959 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 -17397.887 0 -17316.568 -649.9637 31557.654 31000 315.4202 -17400.036 0 -17318.534 199.86403 31545.136 Loop time of 340.825 on 1 procs for 1000 steps with 2000 atoms Performance: 0.254 ns/day, 94.674 hours/ns, 2.934 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.3 | 336.3 | 336.3 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3207 | 1.3207 | 1.3207 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.8188 | 2.8188 | 2.8188 | 0.0 | 0.83 Other | | 0.3843 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409546 ave 409546 max 409546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409546 Ave neighs/atom = 204.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.589857308274, Press = 4.42687268675122 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 315.4202 -17400.036 0 -17318.534 199.86403 31545.136 32000 315.6792 -17400.939 0 -17319.37 1089.2459 31536.757 Loop time of 341.764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.934 hours/ns, 2.926 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.09 | 338.09 | 338.09 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90426 | 0.90426 | 0.90426 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.4272 | 2.4272 | 2.4272 | 0.0 | 0.71 Other | | 0.3394 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408813 ave 408813 max 408813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408813 Ave neighs/atom = 204.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.596132139438, Press = -1.48432831917344 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 315.6792 -17400.939 0 -17319.37 1089.2459 31536.757 33000 320.73573 -17400.688 0 -17317.813 -2065.8469 31566.516 Loop time of 349.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 96.987 hours/ns, 2.864 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.44 | 344.44 | 344.44 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7276 | 1.7276 | 1.7276 | 0.0 | 0.49 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.4327 | 2.4327 | 2.4327 | 0.0 | 0.70 Other | | 0.5551 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409696 ave 409696 max 409696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409696 Ave neighs/atom = 204.848 Nm = 204.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792754516968, Press = 0.77391395672853 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.60381 -17416.088 0 -17350.559 -1572.6066 31537.585 34000 259.59061 -17415.999 0 -17348.923 502.01832 31518.043 Loop time of 345.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 95.905 hours/ns, 2.896 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 340.71 | 340.71 | 340.71 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4373 | 1.4373 | 1.4373 | 0.0 | 0.42 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.567 | 2.567 | 2.567 | 0.0 | 0.74 Other | | 0.5386 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409312 ave 409312 max 409312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409312 Ave neighs/atom = 204.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.839721099691, Press = 0.386531102508364 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 259.59061 -17415.999 0 -17348.923 502.01832 31518.043 35000 255.10066 -17415.042 0 -17349.126 330.96902 31520.959 Loop time of 341.735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.926 hours/ns, 2.926 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337 | 337 | 337 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9457 | 0.9457 | 0.9457 | 0.0 | 0.28 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 3.4764 | 3.4764 | 3.4764 | 0.0 | 1.02 Other | | 0.3153 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409355 ave 409355 max 409355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409355 Ave neighs/atom = 204.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.821446376203, Press = -0.0209786486999284 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 255.10066 -17415.042 0 -17349.126 330.96902 31520.959 36000 247.80383 -17417.152 0 -17353.122 -703.76962 31527.09 Loop time of 342.404 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.112 hours/ns, 2.921 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.85 | 337.85 | 337.85 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1686 | 1.1686 | 1.1686 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.5524 | 2.5524 | 2.5524 | 0.0 | 0.66 Other | | 0.6604 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410072 ave 410072 max 410072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410072 Ave neighs/atom = 205.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.29000895741, Press = -1.68828132944106 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 293.90911 -17403.604 0 -17327.66 3277.1907 31510.256 37000 289.64725 -17405.784 0 -17330.942 2454.0755 31515.528 Loop time of 358.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.453 hours/ns, 2.793 timesteps/s 22.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.93 | 335.93 | 335.93 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0607 | 1.0607 | 1.0607 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 15.352 | 15.352 | 15.352 | 0.0 | 4.29 Other | | 5.692 | | | 1.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410232 ave 410232 max 410232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410232 Ave neighs/atom = 205.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362879743755, Press = -2.28428851840713 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 289.64725 -17405.784 0 -17330.942 2454.0755 31515.528 38000 291.5939 -17405.025 0 -17329.68 950.98795 31530.355 Loop time of 346.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.229 hours/ns, 2.887 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.78 | 335.78 | 335.78 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2889 | 1.2889 | 1.2889 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 4.332 | 4.332 | 4.332 | 0.0 | 1.25 Other | | 5.021 | | | 1.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409802 ave 409802 max 409802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409802 Ave neighs/atom = 204.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.338008925936, Press = -3.4109587147768 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 291.5939 -17405.025 0 -17329.68 950.98795 31530.355 39000 299.33698 -17404.318 0 -17326.972 -616.99296 31547.557 Loop time of 369.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.545 hours/ns, 2.709 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------------- Pair | 350.74 | 350.74 | 350.74 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53789 | 0.53789 | 0.53789 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.8257 | 3.8257 | 3.8257 | 0.0 | 1.08 Other | | 0.4581 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410541 ave 410541 max 410541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410541 Ave neighs/atom = 205.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.734247332899, Press = -1.11174947025636 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 254.81152 -17414.929 0 -17349.088 -1304.6615 31536.675 40000 250.17736 -17414.072 0 -17349.428 -975.44299 31533.628 Loop time of 353.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.220 hours/ns, 2.828 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.96 | 332.96 | 332.96 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.751 | 2.751 | 2.751 | 0.0 | 0.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 17.456 | 17.456 | 17.456 | 0.0 | 4.94 Other | | 0.4318 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409612 ave 409612 max 409612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409612 Ave neighs/atom = 204.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.706789130412, Press = 1.04398351753792 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 250.17736 -17414.072 0 -17349.428 -975.44299 31533.628 41000 251.92886 -17417.513 0 -17352.417 884.28088 31512.053 Loop time of 325.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.266 ns/day, 90.289 hours/ns, 3.077 timesteps/s 24.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.02 | 321.02 | 321.02 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3087 | 1.3087 | 1.3087 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.3996 | 2.3996 | 2.3996 | 0.0 | 0.74 Other | | 0.3148 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409012 ave 409012 max 409012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409012 Ave neighs/atom = 204.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.695275324074, Press = 0.109117618753853 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 251.92886 -17417.513 0 -17352.417 884.28088 31512.053 42000 257.54445 -17414.459 0 -17347.911 -39.423262 31525.392 Loop time of 322.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.710 hours/ns, 3.096 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.09 | 319.09 | 319.09 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61443 | 0.61443 | 0.61443 | 0.0 | 0.19 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 2.5999 | 2.5999 | 2.5999 | 0.0 | 0.81 Other | | 0.6486 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410004 ave 410004 max 410004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410004 Ave neighs/atom = 205.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.670777840391, Press = -0.162667256049797 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 257.54445 -17414.459 0 -17347.911 -39.423262 31525.392 43000 250.57662 -17414.305 0 -17349.558 -484.14192 31528.925 Loop time of 321.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.379 hours/ns, 3.108 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.01 | 318.01 | 318.01 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1375 | 1.1375 | 1.1375 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.088 | 2.088 | 2.088 | 0.0 | 0.65 Other | | 0.5265 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409549 ave 409549 max 409549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409549 Ave neighs/atom = 204.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.684283114023, Press = 0.037332260216625 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 250.57662 -17414.305 0 -17349.558 -484.14192 31528.925 44000 253.87447 -17416.298 0 -17350.699 790.08726 31514.478 Loop time of 323.033 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.731 hours/ns, 3.096 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.37 | 320.37 | 320.37 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0428 | 1.0428 | 1.0428 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3973 | 1.3973 | 1.3973 | 0.0 | 0.43 Other | | 0.2252 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409263 ave 409263 max 409263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409263 Ave neighs/atom = 204.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.673600261956, Press = 0.522514909174114 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 253.87447 -17416.298 0 -17350.699 790.08726 31514.478 45000 258.65455 -17412.908 0 -17346.074 40.546123 31526.46 Loop time of 319.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.816 hours/ns, 3.128 timesteps/s 25.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.81 | 315.81 | 315.81 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0122 | 1.0122 | 1.0122 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 2.289 | 2.289 | 2.289 | 0.0 | 0.72 Other | | 0.6291 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409900 ave 409900 max 409900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409900 Ave neighs/atom = 204.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.740724674309, Press = -0.785897384313434 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 258.65455 -17412.908 0 -17346.074 40.546123 31526.46 46000 253.95558 -17415.398 0 -17349.778 -1706.9665 31539.551 Loop time of 321.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.354 hours/ns, 3.109 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.1 | 315.1 | 315.1 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1306 | 2.1306 | 2.1306 | 0.0 | 0.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 4.124 | 4.124 | 4.124 | 0.0 | 1.28 Other | | 0.3154 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409436 ave 409436 max 409436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409436 Ave neighs/atom = 204.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761057640628, Press = 0.554234760830239 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 253.95558 -17415.398 0 -17349.778 -1706.9665 31539.551 47000 252.53772 -17415.602 0 -17350.348 2308.3945 31501.668 Loop time of 280.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.856 hours/ns, 3.568 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.7 | 276.7 | 276.7 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85142 | 0.85142 | 0.85142 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3439 | 2.3439 | 2.3439 | 0.0 | 0.84 Other | | 0.3843 | | | 0.14 Nlocal: 2000 ave 2000 max 200n Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409250 ave 409250 max 409250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409250 Ave neighs/atom = 204.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.203122989031, Press = -0.647662067528857 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 293.05864 -17405.748 0 -17330.024 2800.8705 31512.159 48000 292.83435 -17405.071 0 -17329.405 3859.3305 31502.238 Loop time of 280.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 78.019 hours/ns, 3.560 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.32 | 271.32 | 271.32 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6911 | 3.6911 | 3.6911 | 0.0 | 1.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 4.1894 | 4.1894 | 4.1894 | 0.0 | 1.49 Other | | 1.664 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410211 ave 410211 max 410211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410211 Ave neighs/atom = 205.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.242212525234, Press = -1.39479341918601 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 292.83435 -17405.071 0 -17329.405 3859.3305 31502.238 49000 290.93419 -17403.285 0 -17328.11 1724.688 31525.493 Loop time of 277.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 76.958 hours/ns, 3.609 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.13 | 272.13 | 272.13 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7065 | 1.7065 | 1.7065 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3341 | 2.3341 | 2.3341 | 0.0 | 0.84 Other | | 0.8765 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410297 ave 410297 max 410297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410297 Ave neighs/atom = 205.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.237798192499, Press = -2.4704894457253 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 290.93419 -17403.285 0 -17328.11 1724.688 31525.493 50000 289.66155 -17408.493 0 -17333.647 -299.80692 31537.562 Loop time of 262.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.330 ns/day, 72.813 hours/ns, 3.815 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.57 | 259.57 | 259.57 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6851 | 0.6851 | 0.6851 | 0.0 | 0.26 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.6849 | 1.6849 | 1.6849 | 0.0 | 0.64 Other | | 0.3803 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409561 ave 409561 max 409561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409561 Ave neighs/atom = 204.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888660314684, Press = 0.0742565460126968 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 251.12423 -17416.257 0 -17351.369 1252.0879 31510.537 51000 257.36272 -17416.063 0 -17349.563 -819.90214 31530.565 Loop time of 261.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.330 ns/day, 72.728 hours/ns, 3.819 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.73 | 258.73 | 258.73 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99539 | 0.99539 | 0.99539 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.7009 | 1.7009 | 1.7009 | 0.0 | 0.65 Other | | 0.3968 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409934 ave 409934 max 409934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409934 Ave neighs/atom = 204.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906578531347, Press = -0.198095223644582 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 257.36272 -17416.063 0 -17349.563 -819.90214 31530.565 52000 250.76882 -17414.105 0 -17349.309 -171.29254 31526.029 Loop time of 254.254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.340 ns/day, 70.626 hours/ns, 3.933 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.95 | 250.95 | 250.95 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98233 | 0.98233 | 0.98233 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8351 | 1.8351 | 1.8351 | 0.0 | 0.72 Other | | 0.4876 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409885 ave 409885 max 409885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409885 Ave neighs/atom = 204.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.871120540648, Press = 0.460275675031168 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 250.76882 -17414.105 0 -17349.309 -171.29254 31526.029 53000 250.68675 -17416.594 0 -17351.819 3019.2657 31493.225 Loop time of 256.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.337 ns/day, 71.164 hours/ns, 3.903 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.87 | 253.87 | 253.87 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7385 | 0.7385 | 0.7385 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2276 | 1.2276 | 1.2276 | 0.0 | 0.48 Other | | 0.3522 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409099 ave 409099 max 409099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409099 Ave neighs/atom = 204.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850231119622, Press = -0.29422860908333 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 250.68675 -17416.594 0 -17351.819 3019.2657 31493.225 54000 260.41836 -17416.542 0 -17349.252 -4040.8259 31561.367 Loop time of 253.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.341 ns/day, 70.330 hours/ns, 3.950 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.2 | 250.2 | 250.2 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93214 | 0.93214 | 0.93214 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.6969 | 1.6969 | 1.6969 | 0.0 | 0.67 Other | | 0.3617 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410433 ave 410433 max 410433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410433 Ave neighs/atom = 205.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.821980942532, Press = -0.234266556836574 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 260.41836 -17416.542 0 -17349.252 -4040.8259 31561.367 55000 257.20868 -17415.934 0 -17349.474 966.16793 31513.988 Loop time of 233.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.736 hours/ns, 4.291 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.68 | 230.68 | 230.68 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90303 | 0.90303 | 0.90303 | 0.0 | 0.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.2579 | 1.2579 | 1.2579 | 0.0 | 0.54 Other | | 0.2052 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408727 ave 408727 max 408727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408727 Ave neighs/atom = 204.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.876630121801, Press = 0.642734528887841 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 257.20868 -17415.934 0 -17349.474 966.16793 31513.988 56000 264.89872 -17416.265 0 -17347.818 494.88609 31518.358 Loop time of 237.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.043 hours/ns, 4.206 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.78 | 234.78 | 234.78 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70921 | 0.70921 | 0.70921 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9252 | 1.9252 | 1.9252 | 0.0 | 0.81 Other | | 0.3358 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409977 ave 409977 max 409977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409977 Ave neighs/atom = 204.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90795336755, Press = -0.412178849552793 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 264.89872 -17416.265 0 -17347.818 494.88609 31518.358 57000 245.07411 -17417.031 0 -17353.706 -2410.2533 31543.887 Loop time of 215.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.400 ns/day, 59.961 hours/ns, 4.633 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.3 | 213.3 | 213.3 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66143 | 0.66143 | 0.66143 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5411 | 1.5411 | 1.5411 | 0.0 | 0.71 Other | | 0.3513 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410137 ave 410137 max 410137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410137 Ave neighs/atom = 205.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886184537876, Press = 0.0254078333105004 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 245.07411 -17417.031 0 -17353.706 -2410.2533 31543.887 58000 253.79834 -17415.865 0 -17350.286 2093.9195 31502.47 Loop time of 231.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.440 hours/ns, 4.311 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.96 | 228.96 | 228.96 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67111 | 0.67111 | 0.67111 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1696 | 2.1696 | 2.1696 | 0.0 | 0.94 Other | | 0.1812 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408759 ave 408759 max 408759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408759 Ave neighs/atom = 204.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869660638532, Press = 0.858122307307794 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 253.79834 -17415.865 0 -17350.286 2093.9195 31502.47 59000 259.0776 -17414.934 0 -17347.99 509.04612 31519.579 Loop time of 238.813 on 1 procs for 1000 steps with 2000 atoms Performance: 0.362 ns/day, 66.337 hours/ns, 4.187 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.93 | 235.93 | 235.93 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52535 | 0.52535 | 0.52535 | 0.0 | 0.22 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.1013 | 2.1013 | 2.1013 | 0.0 | 0.88 Other | | 0.2583 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410176 ave 410176 max 410176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410176 Ave neighs/atom = 205.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850771277535, Press = -0.7914605543715 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 259.0776 -17414.934 0 -17347.99 509.04612 31519.579 60000 258.4583 -17414.109 0 -17347.325 -1629.6805 31540.941 Loop time of 222.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.388 ns/day, 61.932 hours/ns, 4.485 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.38 | 220.38 | 220.38 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81213 | 0.81213 | 0.81213 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2941 | 1.2941 | 1.2941 | 0.0 | 0.58 Other | | 0.47 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410007 ave 410007 max 410007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410007 Ave neighs/atom = 205.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868741948482, Press = 0.392717715339324 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 258.4583 -17414.109 0 -17347.325 -1629.6805 31540.941 61000 247.35326 -17415.531 0 -17351.617 646.92553 31516.358 Loop time of 240.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.728 hours/ns, 4.163 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.2 | 234.2 | 234.2 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6879 | 1.6879 | 1.6879 | 0.0 | 0.70 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.9225 | 3.9225 | 3.9225 | 0.0 | 1.63 Other | | 0.4053 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408735 ave 408735 max 408735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408735 Ave neighs/atom = 204.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889067546077, Press = 0.128186179936292 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 247.35326 -17415.531 0 -17351.617 646.92553 31516.358 62000 256.79724 -17415.46 0 -17349.106 376.43488 31519.992 Loop time of 227.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.169 hours/ns, 4.397 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.63 | 224.63 | 224.63 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67492 | 0.67492 | 0.67492 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.8083 | 1.8083 | 1.8083 | 0.0 | 0.80 Other | | 0.2957 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409597 ave 409597 max 409597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409597 Ave neighs/atom = 204.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885239989099, Press = -0.201175507781503 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 256.79724 -17415.46 0 -17349.106 376.43488 31519.992 63000 248.81264 -17415.665 0 -17351.374 -2952.9398 31551.034 Loop time of 227.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.296 hours/ns, 4.389 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.03 | 222.03 | 222.03 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3246 | 2.3246 | 2.3246 | 0.0 | 1.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 3.2554 | 3.2554 | 3.2554 | 0.0 | 1.43 Other | | 0.252 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409821 ave 409821 max 409821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409821 Ave neighs/atom = 204.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9066649998, Press = -0.415427297410819 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 248.81264 -17415.665 0 -17351.374 -2952.9398 31551.034 64000 257.73472 -17417.488 0 -17350.891 2331.2325 31498.984 Loop time of 232.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.372 ns/day, 64.543 hours/ns, 4.304 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.06 | 229.06 | 229.06 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99069 | 0.99069 | 0.99069 | 0.0 | 0.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.8419 | 1.8419 | 1.8419 | 0.0 | 0.79 Other | | 0.4586 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408906 ave 408906 max 408906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408906 Ave neighs/atom = 204.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921477553366, Press = 0.98676375526447 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 257.73472 -17417.488 0 -17350.891 2331.2325 31498.984 65000 255.70433 -17413.972 0 -17347.9 297.95105 31522.461 Loop time of 218.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.396 ns/day, 60.558 hours/ns, 4.587 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.78 | 214.78 | 214.78 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94146 | 0.94146 | 0.94146 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.0538 | 2.0538 | 2.0538 | 0.0 | 0.94 Other | | 0.2342 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410213 ave 410213 max 410213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410213 Ave neighs/atom = 205.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945632360216, Press = -0.55054865004594 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 255.70433 -17413.972 0 -17347.9 297.95105 31522.461 66000 253.31561 -17415.443 0 -17349.989 -1019.4427 31533.065 Loop time of 227.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.169 hours/ns, 4.397 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.23 | 225.23 | 225.23 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66021 | 0.66021 | 0.66021 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.2065 | 1.2065 | 1.2065 | 0.0 | 0.53 Other | | 0.3109 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409636 ave 409636 max 409636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409636 Ave neighs/atom = 204.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943977575071, Press = 0.260257683685512 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 253.31561 -17393.769 0 -17306.709 -4432.7832 31600.084 67000 331.57835 -17394.765 0 -17309.088 -54.20333 31556.003 Loop time of 220.816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.391 ns/day, 61.338 hours/ns, 4.529 timesteps/s 36.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.25 | 218.25 | 218.25 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4689 | 0.4689 | 0.4689 | 0.0 | 0.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4518 | 1.4518 | 1.4518 | 0.0 | 0.66 Other | | 0.6496 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407507 ave 407507 max 407507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407507 Ave neighs/atom = 203.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.550626759367, Press = -1.34727481135525 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 331.57835 -17394.765 0 -17309.088 -54.20333 31556.003 68000 339.61406 -17394.751 0 -17306.998 1247.4193 31544.106 Loop time of 209.655 on 1 procs for 1000 steps with 2000 atoms Performance: 0.412 ns/day, 58.238 hours/ns, 4.770 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.39 | 206.39 | 206.39 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64747 | 0.64747 | 0.64747 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.9328 | 1.9328 | 1.9328 | 0.0 | 0.92 Other | | 0.6837 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408865 ave 408865 max 408865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408865 Ave neighs/atom = 204.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.529018603138, Press = -1.09052285765837 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 339.61406 -17394.751 0 -17306.998 1247.4193 31544.106 69000 324.66473 -17395.147 0 -17311.257 292.31464 31552.284 Loop time of 193.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.446 ns/day, 53.793 hours/ns, 5.164 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.08 | 191.08 | 191.08 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6859 | 0.6859 | 0.6859 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5896 | 1.5896 | 1.5896 | 0.0 | 0.82 Other | | 0.2953 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409102 ave 409102 max 409102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409102 Ave neighs/atom = 204.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.525683088155, Press = -0.468377789391853 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 324.66473 -17395.147 0 -17311.257 292.31464 31552.284 70000 336.1824 -17394.688 0 -17307.822 -4535.71 31599.775 Loop time of 201.221 on 1 procs for 1000 steps with 2000 atoms Performance: 0.429 ns/day, 55.895 hours/ns, 4.970 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.11 | 196.11 | 196.11 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50762 | 0.50762 | 0.50762 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.9225 | 1.9225 | 1.9225 | 0.0 | 0.96 Other | | 2.68 | | | 1.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409187 ave 409187 max 409187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409187 Ave neighs/atom = 204.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.520578948428, Press = -0.890351620723865 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 336.1824 -17394.688 0 -17307.822 -4535.71 31599.775 71000 322.80224 -17391.994 0 -17308.585 -698.90131 31564.636 Loop time of 193.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.447 ns/day, 53.728 hours/ns, 5.170 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.61 | 188.61 | 188.61 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62987 | 0.62987 | 0.62987 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.2621 | 2.2621 | 2.2621 | 0.0 | 1.17 Other | | 1.92 | | | 0.99 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407282 ave 407282 max 407282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407282 Ave neighs/atom = 203.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.52563733765, Press = -2.37521690497262 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 322.80224 -17391.994 0 -17308.585 -698.90131 31564.636 72000 337.79462 -17394.31 0 -17307.027 2474.4822 31532.15 Loop time of 183.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.470 ns/day, 51.010 hours/ns, 5.446 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.38 | 181.38 | 181.38 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64879 | 0.64879 | 0.64879 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.0453 | 1.0453 | 1.0453 | 0.0 | 0.57 Other | | 0.5601 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408574 ave 408574 max 408574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408574 Ave neighs/atom = 204.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.585216880636, Press = -0.708183919706483 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 337.79462 -17394.31 0 -17307.027 2474.4822 31532.15 73000 333.66814 -17394.039 0 -17307.823 -85.349996 31558.16 Loop time of 181.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.477 ns/day, 50.280 hours/ns, 5.525 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.62 | 178.62 | 178.62 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76078 | 0.76078 | 0.76078 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.204 | 1.204 | 1.204 | 0.0 | 0.67 Other | | 0.4249 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409304 ave 409304 max 409304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409304 Ave neighs/atom = 204.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.59471791367, Press = -0.126889616235596 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 333.66814 -17394.039 0 -17307.823 -85.349996 31558.16 74000 325.0424 -17394.73 0 -17310.742 -2229.4503 31576.058 Loop time of 192.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.449 ns/day, 53.415 hours/ns, 5.200 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.88 | 188.88 | 188.88 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50117 | 0.50117 | 0.50117 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.8235 | 1.8235 | 1.8235 | 0.0 | 0.95 Other | | 1.093 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409011 ave 409011 max 409011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409011 Ave neighs/atom = 204.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637483114333, Press = -0.948084446429538 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 325.0424 -17394.73 0 -17310.742 -2229.4503 31576.058 75000 336.80442 -17394.801 0 -17307.774 1694.5871 31540.56 Loop time of 231.571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.325 hours/ns, 4.318 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.51 | 228.51 | 228.51 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77014 | 0.77014 | 0.77014 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.0768 | 2.0768 | 2.0768 | 0.0 | 0.90 Other | | 0.219 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407794 ave 407794 max 407794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407794 Ave neighs/atom = 203.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.618329210313, Press = -1.69909179951349 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 336.80442 -17394.801 0 -17307.774 1694.5871 31540.56 76000 318.34116 -17396.736 0 -17314.48 4694.6269 31506.643 Loop time of 225.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.383 ns/day, 62.709 hours/ns, 4.430 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.04 | 223.04 | 223.04 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86463 | 0.86463 | 0.86463 | 0.0 | 0.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.699 | 1.699 | 1.699 | 0.0 | 0.75 Other | | 0.1442 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409538 ave 409538 max 409538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409538 Ave neighs/atom = 204.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.574825756844, Press = 0.231440949299972 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 318.34116 -17396.736 0 -17314.48 4694.6269 31506.643 77000 336.04689 -17392.695 0 -17305.863 -2496.3196 31583.769 Loop time of 227.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.292 hours/ns, 4.389 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.23 | 225.23 | 225.23 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8072 | 0.8072 | 0.8072 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.463 | 1.463 | 1.463 | 0.0 | 0.64 Other | | 0.3517 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410098 ave 410098 max 410098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410098 Ave neighs/atom = 205.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569663621066, Press = -0.237680644209714 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 336.04689 -17392.695 0 -17305.863 -2496.3196 31583.769 78000 331.13965 -17397.139 0 -17311.576 -1222.9329 31564.143 Loop time of 227.58 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.217 hours/ns, 4.394 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.26 | 225.26 | 225.26 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61974 | 0.61974 | 0.61974 | 0.0 | 0.27 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 1.4267 | 1.4267 | 1.4267 | 0.0 | 0.63 Other | | 0.2743 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408235 ave 408235 max 408235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408235 Ave neighs/atom = 204.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.55311924747, Press = -1.15021553830265 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 331.13965 -17397.139 0 -17311.576 -1222.9329 31564.143 79000 341.65094 -17394.827 0 -17306.548 1528.4669 31542.768 Loop time of 222.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.389 ns/day, 61.674 hours/ns, 4.504 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.89 | 218.89 | 218.89 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76447 | 0.76447 | 0.76447 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.2309 | 2.2309 | 2.2309 | 0.0 | 1.00 Other | | 0.1447 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408249 ave 408249 max 408249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408249 Ave neighs/atom = 204.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.527814829373, Press = -0.883082416537128 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 341.65094 -17394.827 0 -17306.548 1528.4669 31542.768 80000 323.94044 -17397.006 0 -17313.302 112.0717 31550.98 Loop time of 212.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.407 ns/day, 59.036 hours/ns, 4.705 timesteps/s 38.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.69 | 209.69 | 209.69 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68601 | 0.68601 | 0.68601 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8204 | 1.8204 | 1.8204 | 0.0 | 0.86 Other | | 0.336 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409262 ave 409262 max 409262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409262 Ave neighs/atom = 204.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.50714235063, Press = -0.00829897600108391 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 323.94044 -17397.006 0 -17313.302 112.0717 31550.98 81000 332.00405 -17393.797 0 -17308.01 -6442.3973 31619.774 Loop time of 224.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.385 ns/day, 62.262 hours/ns, 4.461 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.12 | 220.12 | 220.12 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70682 | 0.70682 | 0.70682 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.1109 | 3.1109 | 3.1109 | 0.0 | 1.39 Other | | 0.2018 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408582 ave 408582 max 408582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408582 Ave neighs/atom = 204.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.507277824054, Press = -0.823710821885295 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 332.00405 -17393.797 0 -17308.01 -6442.3973 31619.774 82000 329.88904 -17393.108 0 -17307.867 64.039772 31557.026 Loop time of 213.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.405 ns/day, 59.253 hours/ns, 4.688 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.82 | 210.82 | 210.82 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68921 | 0.68921 | 0.68921 | 0.0 | 0.32 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 1.6283 | 1.6283 | 1.6283 | 0.0 | 0.76 Other | | 0.1765 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407194 ave 407194 max 407194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407194 Ave neighs/atom = 203.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.508278305765, Press = -1.55296137747048 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 329.88904 -17393.108 0 -17307.867 64.039772 31557.026 83000 337.39134 -17394.819 0 -17307.64 3325.771 31525.487 Loop time of 215.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.402 ns/day, 59.748 hours/ns, 4.649 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.28 | 212.28 | 212.28 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75503 | 0.75503 | 0.75503 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6774 | 1.6774 | 1.6774 | 0.0 | 0.78 Other | | 0.3813 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408423 ave 408423 max 408423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408423 Ave neighs/atom = 204.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.498762004093, Press = -0.491369507856757 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 337.39134 -17394.819 0 -17307.64 3325.771 31525.487 84000 331.00053 -17395.202 0 -17309.674 -24.376528 31555.112 Loop time of 212.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.406 ns/day, 59.068 hours/ns, 4.703 timesteps/s 37.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.73 | 209.73 | 209.73 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9178 | 0.9178 | 0.9178 | 0.0 | 0.43 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.6673 | 1.6673 | 1.6673 | 0.0 | 0.78 Other | | 0.3321 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409306 ave 409306 max 409306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409306 Ave neighs/atom = 204.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.478610327293, Press = 0.0403520990106334 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 331.00053 -17395.202 0 -17309.674 -24.376528 31555.112 85000 339.36063 -17395.274 0 -17307.586 -2208.5041 31577.67 Loop time of 217.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.398 ns/day, 60.366 hours/ns, 4.602 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.35 | 214.35 | 214.35 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8267 | 0.8267 | 0.8267 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8425 | 1.8425 | 1.8425 | 0.0 | 0.85 Other | | 0.2953 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409094 ave 409094 max 409094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409094 Ave neighs/atom = 204.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.476317092469, Press = -0.682826748015838 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 339.36063 -17395.274 0 -17307.586 -2208.5041 31577.67 86000 323.50788 -17395.727 0 -17312.135 973.76044 31545.187 Loop time of 228.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.559 hours/ns, 4.370 timesteps/s 35.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.27 | 225.27 | 225.27 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3763 | 0.3763 | 0.3763 | 0.0 | 0.16 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.55 | 1.55 | 1.55 | 0.0 | 0.68 Other | | 1.621 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408152 ave 408152 max 408152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408152 Ave neighs/atom = 204.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.465210402705, Press = -0.745762430067631 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 323.50788 -17395.727 0 -17312.135 973.76044 31545.187 87000 339.24198 -17393.625 0 -17305.968 962.13837 31548.702 Loop time of 240.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.695 hours/ns, 4.165 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.71 | 236.71 | 236.71 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0271 | 1.0271 | 1.0271 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.7665 | 1.7665 | 1.7665 | 0.0 | 0.74 Other | | 0.5969 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409065 ave 409065 max 409065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409065 Ave neighs/atom = 204.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.452182048892, Press = -0.10244682690712 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 339.24198 -17393.625 0 -17305.968 962.13837 31548.702 88000 337.94542 -17396.808 0 -17309.486 -4101.5502 31593.759 Loop time of 242.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.286 hours/ns, 4.128 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.98 | 238.98 | 238.98 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7095 | 0.7095 | 0.7095 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1845 | 2.1845 | 2.1845 | 0.0 | 0.90 Other | | 0.357 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409119 ave 409119 max 409119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409119 Ave neighs/atom = 204.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.455791141649, Press = -0.657254934040609 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 337.94542 -17396.808 0 -17309.486 -4101.5502 31593.759 89000 330.01767 -17395.528 0 -17310.254 1416.761 31541.429 Loop time of 244.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.354 ns/day, 67.869 hours/ns, 4.093 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.05 | 242.05 | 242.05 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71387 | 0.71387 | 0.71387 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.1385 | 1.1385 | 1.1385 | 0.0 | 0.47 Other | | 0.425 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408019 ave 408019 max 408019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408019 Ave neighs/atom = 204.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.476923601904, Press = -1.58970108162228 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 330.01767 -17395.528 0 -17310.254 1416.761 31541.429 90000 343.32049 -17392.88 0 -17304.169 2902.5649 31532.105 Loop time of 249.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.346 ns/day, 69.409 hours/ns, 4.002 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.05 | 243.05 | 243.05 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8801 | 1.8801 | 1.8801 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 4.428 | 4.428 | 4.428 | 0.0 | 1.77 Other | | 0.512 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408778 ave 408778 max 408778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408778 Ave neighs/atom = 204.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.511179410799, Press = -0.208011853074802 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 343.32049 -17392.88 0 -17304.169 2902.5649 31532.105 91000 334.2388 -17394.992 0 -17308.628 -513.62581 31560.407 Loop time of 247.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.350 ns/day, 68.615 hours/ns, 4.048 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.9 | 241.9 | 241.9 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.95 | 1.95 | 1.95 | 0.0 | 0.79 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 2.4986 | 2.4986 | 2.4986 | 0.0 | 1.01 Other | | 0.6636 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409905 ave 409905 max 409905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409905 Ave neighs/atom = 204.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.539287818979, Press = -0.0469436128322352 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 334.2388 -17394.992 0 -17308.628 -513.62581 31560.407 92000 332.85231 -17395.596 0 -17309.59 -1993.5231 31574.092 Loop time of 229.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.702 hours/ns, 4.361 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.26 | 226.26 | 226.26 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55448 | 0.55448 | 0.55448 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1797 | 2.1797 | 2.1797 | 0.0 | 0.95 Other | | 0.3285 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408370 ave 408370 max 408370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408370 Ave neighs/atom = 204.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.547924031184, Press = -0.510474751825691 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 332.85231 -17395.596 0 -17309.59 -1993.5231 31574.092 93000 332.31098 -17395.635 0 -17309.769 -903.84946 31563.184 Loop time of 223.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.387 ns/day, 62.063 hours/ns, 4.476 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.21 | 221.21 | 221.21 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56926 | 0.56926 | 0.56926 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 1.3403 | 1.3403 | 1.3403 | 0.0 | 0.60 Other | | 0.3041 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408300 ave 408300 max 408300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408300 Ave neighs/atom = 204.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586794783266, Press = -1.03123631640992 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 332.31098 -17395.635 0 -17309.769 -903.84946 31563.184 94000 339.32161 -17395.559 0 -17307.881 6253.3741 31496.463 Loop time of 221.265 on 1 procs for 1000 steps with 2000 atoms Performance: 0.390 ns/day, 61.463 hours/ns, 4.519 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.89 | 218.89 | 218.89 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73617 | 0.73617 | 0.73617 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1199 | 1.1199 | 1.1199 | 0.0 | 0.51 Other | | 0.5243 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408158 ave 408158 max 408158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408158 Ave neighs/atom = 204.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.588304463893, Press = -0.802969259870091 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 339.32161 -17395.559 0 -17307.881 6253.3741 31496.463 95000 336.65693 -17397.096 0 -17310.107 1343.6873 31539.927 Loop time of 264.98 on 1 procs for 1000 steps with 2000 atoms Performance: 0.326 ns/day, 73.605 hours/ns, 3.774 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.97 | 245.97 | 245.97 | 0.0 | 92.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7869 | 1.7869 | 1.7869 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 13.538 | 13.538 | 13.538 | 0.0 | 5.11 Other | | 3.689 | | | 1.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410505 ave 410505 max 410505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410505 Ave neighs/atom = 205.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.583653498588, Press = 0.0836711613723478 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 336.65693 -17397.096 0 -17310.107 1343.6873 31539.927 96000 333.71679 -17390.724 0 -17304.494 -1270.7401 31572.996 Loop time of 261.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.330 ns/day, 72.621 hours/ns, 3.825 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.16 | 258.16 | 258.16 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59547 | 0.59547 | 0.59547 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0314 | 2.0314 | 2.0314 | 0.0 | 0.78 Other | | 0.6535 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408690 ave 408690 max 408690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408690 Ave neighs/atom = 204.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.591900006744, Press = -0.335938820441318 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 333.71679 -17390.724 0 -17304.494 -1270.7401 31572.996 97000 330.48771 -17395.607 0 -17310.212 -612.31184 31560.284 Loop time of 259.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 71.997 hours/ns, 3.858 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.87 | 255.87 | 255.87 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76513 | 0.76513 | 0.76513 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.942 | 1.942 | 1.942 | 0.0 | 0.75 Other | | 0.6125 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408023 ave 408023 max 408023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408023 Ave neighs/atom = 204.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.62005585038, Press = -0.610373489022271 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 330.48771 -17395.607 0 -17310.212 -612.31184 31560.284 98000 327.1104 -17392.04 0 -17307.518 2207.957 31537.29 Loop time of 260.338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.316 hours/ns, 3.841 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.49 | 257.49 | 257.49 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68834 | 0.68834 | 0.68834 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7683 | 1.7683 | 1.7683 | 0.0 | 0.68 Other | | 0.3934 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408585 ave 408585 max 408585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408585 Ave neighs/atom = 204.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.615240739468, Press = -0.691245983200279 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 327.1104 -17392.04 0 -17307.518 2207.957 31537.29 99000 331.52578 -17396.205 0 -17310.542 2749.4574 31526.723 Loop time of 294.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.293 ns/day, 81.824 hours/ns, 3.395 timesteps/s 27.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.34 | 275.34 | 275.34 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.0113 | 7.0113 | 7.0113 | 0.0 | 2.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 10.573 | 10.573 | 10.573 | 0.0 | 3.59 Other | | 1.64 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409027 ave 409027 max 409027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409027 Ave neighs/atom = 204.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.594120231248, Press = 0.431123517939337 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 331.52578 -17396.205 0 -17310.542 2749.4574 31526.723 100000 336.09338 -17393.376 0 -17306.532 -3974.277 31595.466 Loop time of 254.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.340 ns/day, 70.647 hours/ns, 3.932 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.17 | 249.17 | 249.17 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5141 | 1.5141 | 1.5141 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 3.4283 | 3.4283 | 3.4283 | 0.0 | 1.35 Other | | 0.2174 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409039 ave 409039 max 409039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409039 Ave neighs/atom = 204.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.580112387976, Press = -0.0389288617930274 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 336.09338 -17393.376 0 -17306.532 -3974.277 31595.466 101000 329.36639 -17394.385 0 -17309.28 -1231.2722 31567.564 Loop time of 321.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.417 hours/ns, 3.107 timesteps/s 24.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.95 | 286.95 | 286.95 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.9885 | 3.9885 | 3.9885 | 0.0 | 1.24 Output | 0.023646 | 0.023646 | 0.023646 | 0.0 | 0.01 Modify | 24.723 | 24.723 | 24.723 | 0.0 | 7.68 Other | | 6.217 | | | 1.93 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406992 ave 406992 max 406992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406992 Ave neighs/atom = 203.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.577852760216, Press = -0.85794100466636 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 329.36639 -17394.385 0 -17309.28 -1231.2722 31567.564 102000 334.41166 -17395.002 0 -17308.593 2239.2668 31534.374 Loop time of 241.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 67.009 hours/ns, 4.145 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.24 | 238.24 | 238.24 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75865 | 0.75865 | 0.75865 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.7072 | 1.7072 | 1.7072 | 0.0 | 0.71 Other | | 0.5274 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408090 ave 408090 max 408090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408090 Ave neighs/atom = 204.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.561980968827, Press = -0.636597648504795 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 334.41166 -17395.002 0 -17308.593 2239.2668 31534.374 103000 337.26777 -17395.929 0 -17308.782 2210.4175 31533.155 Loop time of 244.011 on 1 procs for 1000 steps with 2000 atoms Performance: 0.354 ns/day, 67.781 hours/ns, 4.098 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.19 | 241.19 | 241.19 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85137 | 0.85137 | 0.85137 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5953 | 1.5953 | 1.5953 | 0.0 | 0.65 Other | | 0.3725 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409307 ave 409307 max 409307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409307 Ave neighs/atom = 204.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.573772279421, Press = 0.153719902083506 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 337.26777 -17395.929 0 -17308.782 2210.4175 31533.155 104000 344.93652 -17392.846 0 -17303.718 -2046.8501 31578.246 Loop time of 243.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.354 ns/day, 67.745 hours/ns, 4.100 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.87 | 240.87 | 240.87 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99846 | 0.99846 | 0.99846 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.86 | 1.86 | 1.86 | 0.0 | 0.76 Other | | 0.1526 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408905 ave 408905 max 408905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408905 Ave neighs/atom = 204.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.593213856875, Press = -0.193576190249535 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 344.93652 -17392.846 0 -17303.718 -2046.8501 31578.246 105000 330.1321 -17394.333 0 -17309.03 -1425.801 31570.173 Loop time of 240.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.874 hours/ns, 4.154 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.27 | 238.27 | 238.27 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55864 | 0.55864 | 0.55864 | 0.0 | 0.23 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.3711 | 1.3711 | 1.3711 | 0.0 | 0.57 Other | | 0.5514 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407980 ave 407980 max 407980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407980 Ave neighs/atom = 203.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.614784961725, Press = -0.682829545453579 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 330.1321 -17394.333 0 -17309.03 -1425.801 31570.173 106000 334.76403 -17393.845 0 -17307.345 1428.872 31543.114 Loop time of 253.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.341 ns/day, 70.329 hours/ns, 3.950 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.55 | 246.55 | 246.55 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2341 | 2.2341 | 2.2341 | 0.0 | 0.88 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 4.2263 | 4.2263 | 4.2263 | 0.0 | 1.67 Other | | 0.1766 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408114 ave 408114 max 408114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408114 Ave neighs/atom = 204.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.639051697764, Press = -0.976082746627299 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 334.76403 -17393.845 0 -17307.345 1428.872 31543.114 107000 332.92269 -17394.023 0 -17307.999 4889.0622 31509.929 Loop time of 264.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.392 hours/ns, 3.785 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.64 | 238.64 | 238.64 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8632 | 2.8632 | 2.8632 | 0.0 | 1.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 21.902 | 21.902 | 21.902 | 0.0 | 8.29 Other | | 0.8097 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408735 ave 408735 max 408735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408735 Ave neighs/atom = 204.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.624849886043, Press = 0.0950702917825743 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 332.92269 -17394.023 0 -17307.999 4889.0622 31509.929 108000 326.86174 -17396.457 0 -17311.999 -204.72318 31554.784 Loop time of 225.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.382 ns/day, 62.746 hours/ns, 4.427 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.08 | 223.08 | 223.08 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87178 | 0.87178 | 0.87178 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5871 | 1.5871 | 1.5871 | 0.0 | 0.70 Other | | 0.352 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409904 ave 409904 max 409904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409904 Ave neighs/atom = 204.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620735153639, Press = 0.127036180497564 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 326.86174 -17396.457 0 -17311.999 -204.72318 31554.784 109000 328.02423 -17393.003 0 -17308.245 -1790.0665 31575.095 Loop time of 239.705 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.585 hours/ns, 4.172 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.42 | 237.42 | 237.42 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5831 | 0.5831 | 0.5831 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5545 | 1.5545 | 1.5545 | 0.0 | 0.65 Other | | 0.1525 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408414 ave 408414 max 408414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408414 Ave neighs/atom = 204.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605287040334, Press = -0.323814734407346 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 328.02423 -17393.003 0 -17308.245 -1790.0665 31575.095 110000 331.55356 -17392.231 0 -17306.56 565.92328 31552.784 Loop time of 231.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.192 hours/ns, 4.327 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.58 | 228.58 | 228.58 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81889 | 0.81889 | 0.81889 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3433 | 1.3433 | 1.3433 | 0.0 | 0.58 Other | | 0.3522 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408204 ave 408204 max 408204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408204 Ave neighs/atom = 204.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.638567656907, Press = -0.691731408651325 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 331.55356 -17392.231 0 -17306.56 565.92328 31552.784 111000 330.50138 -17393.219 0 -17307.82 2598.5409 31532.483 Loop time of 260.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.420 hours/ns, 3.836 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.2 | 257.2 | 257.2 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52875 | 0.52875 | 0.52875 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.2651 | 2.2651 | 2.2651 | 0.0 | 0.87 Other | | 0.7219 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408584 ave 408584 max 408584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408584 Ave neighs/atom = 204.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65090620915, Press = -0.00286847106357863 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 330.50138 -17393.219 0 -17307.82 2598.5409 31532.483 112000 333.02195 -17395.443 0 -17309.393 -2735.4945 31580.786 Loop time of 264.337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.427 hours/ns, 3.783 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.03 | 261.03 | 261.03 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75656 | 0.75656 | 0.75656 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1501 | 2.1501 | 2.1501 | 0.0 | 0.81 Other | | 0.3975 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408977 ave 408977 max 408977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408977 Ave neighs/atom = 204.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65588032849, Press = 0.0568473373349569 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 333.02195 -17395.443 0 -17309.393 -2735.4945 31580.786 113000 326.00026 -17394.556 0 -17310.321 -1814.8978 31572.457 Loop time of 257.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.402 hours/ns, 3.890 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 253.9 | 253.9 | 253.9 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0145 | 1.0145 | 1.0145 | 0.0 | 0.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3709 | 1.3709 | 1.3709 | 0.0 | 0.53 Other | | 0.7592 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407240 ave 407240 max 407240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407240 Ave neighs/atom = 203.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669312620375, Press = -0.664935165957424 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 326.00026 -17394.556 0 -17310.321 -1814.8978 31572.457 114000 332.3551 -17395.235 0 -17309.357 726.19888 31547.916 Loop time of 264.033 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.342 hours/ns, 3.787 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.9 | 260.9 | 260.9 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75748 | 0.75748 | 0.75748 | 0.0 | 0.29 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 1.7932 | 1.7932 | 1.7932 | 0.0 | 0.68 Other | | 0.5804 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408133 ave 408133 max 408133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408133 Ave neighs/atom = 204.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637022807412, Press = -0.392028007806074 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 332.3551 -17395.235 0 -17309.357 726.19888 31547.916 115000 346.4053 -17397.379 0 -17307.871 -115.13541 31554.735 Loop time of 273.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.906 hours/ns, 3.660 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.32 | 262.32 | 262.32 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.1608 | 3.1608 | 3.1608 | 0.0 | 1.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 7.4725 | 7.4725 | 7.4725 | 0.0 | 2.73 Other | | 0.3114 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408576 ave 408576 max 408576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408576 Ave neighs/atom = 204.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.641897170259, Press = -0.17837379916613 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 346.4053 -17397.379 0 -17307.871 -115.13541 31554.735 116000 337.75885 -17392.943 0 -17305.67 -2089.3045 31578.441 Loop time of 252.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.342 ns/day, 70.138 hours/ns, 3.960 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.85 | 249.85 | 249.85 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46823 | 0.46823 | 0.46823 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8005 | 1.8005 | 1.8005 | 0.0 | 0.71 Other | | 0.3755 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408540 ave 408540 max 408540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408540 Ave neighs/atom = 204.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.643892168521, Press = -0.409704604045176 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 337.75885 -17392.943 0 -17305.67 -2089.3045 31578.441 117000 332.84401 -17394.43 0 -17308.426 1444.7237 31542.046 Loop time of 248.553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.348 ns/day, 69.043 hours/ns, 4.023 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.43 | 246.43 | 246.43 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50079 | 0.50079 | 0.50079 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2301 | 1.2301 | 1.2301 | 0.0 | 0.49 Other | | 0.3894 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407703 ave 407703 max 407703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407703 Ave neighs/atom = 203.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.661997460551, Press = -0.91841882878873 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 332.84401 -17394.43 0 -17308.426 1444.7237 31542.046 118000 336.38695 -17396.157 0 -17309.238 2927.0242 31526.499 Loop time of 251.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.344 ns/day, 69.751 hours/ns, 3.982 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.69 | 247.69 | 247.69 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1005 | 1.1005 | 1.1005 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9066 | 1.9066 | 1.9066 | 0.0 | 0.76 Other | | 0.4087 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409094 ave 409094 max 409094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409094 Ave neighs/atom = 204.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670842542244, Press = 0.0638825324784313 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 336.38695 -17396.157 0 -17309.238 2927.0242 31526.499 119000 339.22312 -17393.108 0 -17305.456 -2265.619 31579.343 Loop time of 249.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.347 ns/day, 69.192 hours/ns, 4.015 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.82 | 245.82 | 245.82 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96384 | 0.96384 | 0.96384 | 0.0 | 0.39 Output | 0.048645 | 0.048645 | 0.048645 | 0.0 | 0.02 Modify | 1.8313 | 1.8313 | 1.8313 | 0.0 | 0.74 Other | | 0.4252 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409118 ave 409118 max 409118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409118 Ave neighs/atom = 204.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671326390086, Press = -0.0874125074002302 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 339.22312 -17393.108 0 -17305.456 -2265.619 31579.343 120000 325.05484 -17396.786 0 -17312.795 61.893999 31550.551 Loop time of 238.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.167 hours/ns, 4.198 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.67 | 235.67 | 235.67 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55031 | 0.55031 | 0.55031 | 0.0 | 0.23 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.6103 | 1.6103 | 1.6103 | 0.0 | 0.68 Other | | 0.3723 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407982 ave 407982 max 407982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407982 Ave neighs/atom = 203.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653415431894, Press = -0.67334913296777 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 325.05484 -17396.786 0 -17312.795 61.893999 31550.551 121000 335.10608 -17393.427 0 -17306.838 3772.2694 31521.152 Loop time of 244.714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.353 ns/day, 67.976 hours/ns, 4.086 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.77 | 241.77 | 241.77 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90139 | 0.90139 | 0.90139 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7872 | 1.7872 | 1.7872 | 0.0 | 0.73 Other | | 0.2504 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408535 ave 408535 max 408535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408535 Ave neighs/atom = 204.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654718253271, Press = -0.219409912484199 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 335.10608 -17393.427 0 -17306.838 3772.2694 31521.152 122000 332.4134 -17394.055 0 -17308.162 750.70155 31548.298 Loop time of 243.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.355 ns/day, 67.634 hours/ns, 4.107 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.74 | 240.74 | 240.74 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46516 | 0.46516 | 0.46516 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8717 | 1.8717 | 1.8717 | 0.0 | 0.77 Other | | 0.4007 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409267 ave 409267 max 409267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409267 Ave neighs/atom = 204.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.657418349923, Press = 0.497388263036133 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 332.4134 -17394.055 0 -17308.162 750.70155 31548.298 123000 326.74525 -17393.493 0 -17309.065 -4400.8383 31598.515 Loop time of 242.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.356 ns/day, 67.327 hours/ns, 4.126 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.68 | 239.68 | 239.68 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73278 | 0.73278 | 0.73278 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.8374 | 1.8374 | 1.8374 | 0.0 | 0.76 Other | | 0.1319 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408458 ave 408458 max 408458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408458 Ave neighs/atom = 204.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675093905678, Press = -0.242861668379764 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 326.74525 -17393.493 0 -17309.065 -4400.8383 31598.515 124000 338.72902 -17392.119 0 -17304.594 -1493.2932 31573.208 Loop time of 240.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.674 hours/ns, 4.166 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.56 | 233.56 | 233.56 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9043 | 1.9043 | 1.9043 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 4.1759 | 4.1759 | 4.1759 | 0.0 | 1.74 Other | | 0.39 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407363 ave 407363 max 407363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407363 Ave neighs/atom = 203.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.694617709175, Press = -0.484362296141764 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 338.72902 -17392.119 0 -17304.594 -1493.2932 31573.208 125000 330.23078 -17395.361 0 -17310.032 -70.347957 31555.656 Loop time of 233.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.950 hours/ns, 4.277 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.31 | 231.31 | 231.31 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81135 | 0.81135 | 0.81135 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.3673 | 1.3673 | 1.3673 | 0.0 | 0.58 Other | | 0.3316 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407673 ave 407673 max 407673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407673 Ave neighs/atom = 203.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.701392975647, Press = -0.466154602812575 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 330.23078 -17395.361 0 -17310.032 -70.347957 31555.656 126000 341.1626 -17395.047 0 -17306.894 1310.3793 31543.607 Loop time of 232.764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.657 hours/ns, 4.296 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.49 | 230.49 | 230.49 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59384 | 0.59384 | 0.59384 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2544 | 1.2544 | 1.2544 | 0.0 | 0.54 Other | | 0.4228 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408566 ave 408566 max 408566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408566 Ave neighs/atom = 204.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713831030438, Press = -0.432465936743241 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 341.1626 -17395.047 0 -17306.894 1310.3793 31543.607 127000 334.21974 -17396.096 0 -17309.737 3068.8794 31524.34 Loop time of 224.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.385 ns/day, 62.370 hours/ns, 4.454 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.67 | 221.67 | 221.67 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43253 | 0.43253 | 0.43253 | 0.0 | 0.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.0201 | 2.0201 | 2.0201 | 0.0 | 0.90 Other | | 0.4135 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408865 ave 408865 max 408865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408865 Ave neighs/atom = 204.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715469334889, Press = 0.382625344184117 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 334.21974 -17396.096 0 -17309.737 3068.8794 31524.34 128000 334.34831 -17395.365 0 -17308.972 -4258.5781 31595.772 Loop time of 235.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.427 hours/ns, 4.246 timesteps/s 33.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.61 | 232.61 | 232.61 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55935 | 0.55935 | 0.55935 | 0.0 | 0.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.0169 | 2.0169 | 2.0169 | 0.0 | 0.86 Other | | 0.3521 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409671 ave 409671 max 409671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409671 Ave neighs/atom = 204.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.731967114836, Press = 0.0649043636071936 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 334.34831 -17395.365 0 -17308.972 -4258.5781 31595.772 129000 319.07971 -17394.933 0 -17312.486 -1119.0467 31564.997 Loop time of 225.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.383 ns/day, 62.675 hours/ns, 4.432 timesteps/s 35.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.55 | 222.55 | 222.55 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72155 | 0.72155 | 0.72155 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8434 | 1.8434 | 1.8434 | 0.0 | 0.82 Other | | 0.5149 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407071 ave 407071 max 407071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407071 Ave neighs/atom = 203.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732735917929, Press = -0.663200761943658 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 319.07971 -17394.933 0 -17312.486 -1119.0467 31564.997 130000 334.85479 -17394.61 0 -17308.086 2486.9884 31531.63 Loop time of 231.137 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.205 hours/ns, 4.326 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.53 | 228.53 | 228.53 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7058 | 0.7058 | 0.7058 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5286 | 1.5286 | 1.5286 | 0.0 | 0.66 Other | | 0.3765 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408233 ave 408233 max 408233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408233 Ave neighs/atom = 204.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723382150663, Press = -0.183032575441305 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 334.85479 -17394.61 0 -17308.086 2486.9884 31531.63 131000 350.30718 -17395.439 0 -17304.923 182.99299 31553.882 Loop time of 239.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.399 hours/ns, 4.183 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.11 | 235.11 | 235.11 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6999 | 1.6999 | 1.6999 | 0.0 | 0.71 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 1.9173 | 1.9173 | 1.9173 | 0.0 | 0.80 Other | | 0.3128 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408752 ave 408752 max 408752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408752 Ave neighs/atom = 204.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711836820379, Press = 0.0976188062745641 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 350.30718 -17395.439 0 -17304.923 182.99299 31553.882 132000 336.24849 -17396.052 0 -17309.169 -1700.6984 31569.455 Loop time of 265.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.873 hours/ns, 3.760 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.73 | 262.73 | 262.73 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64473 | 0.64473 | 0.64473 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.9899 | 1.9899 | 1.9899 | 0.0 | 0.75 Other | | 0.5801 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408584 ave 408584 max 408584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408584 Ave neighs/atom = 204.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.71757355426, Press = -0.163406837960266 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 336.24849 -17396.052 0 -17309.169 -1700.6984 31569.455 133000 334.30221 -17392.808 0 -17306.427 -1409.3495 31571.393 Loop time of 260.708 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.419 hours/ns, 3.836 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.79 | 257.79 | 257.79 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.665 | 0.665 | 0.665 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7582 | 1.7582 | 1.7582 | 0.0 | 0.67 Other | | 0.4946 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407713 ave 407713 max 407713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407713 Ave neighs/atom = 203.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746734083933, Press = -0.520406067398967 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 334.30221 -17392.808 0 -17306.427 -1409.3495 31571.393 134000 320.20239 -17396.659 0 -17313.922 2538.218 31527.763 Loop time of 264.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.327 ns/day, 73.388 hours/ns, 3.785 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.9 | 260.9 | 260.9 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86847 | 0.86847 | 0.86847 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9342 | 1.9342 | 1.9342 | 0.0 | 0.73 Other | | 0.4907 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407939 ave 407939 max 407939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407939 Ave neighs/atom = 203.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742338118936, Press = -0.74427031095039 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 320.20239 -17396.659 0 -17313.922 2538.218 31527.763 135000 328.73034 -17391.355 0 -17306.414 4364.8981 31517.692 Loop time of 262.174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.330 ns/day, 72.826 hours/ns, 3.814 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.13 | 259.13 | 259.13 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0516 | 1.0516 | 1.0516 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.884 | 1.884 | 1.884 | 0.0 | 0.72 Other | | 0.1119 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409149 ave 409149 max 409149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409149 Ave neighs/atom = 204.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733622066042, Press = 0.0488136475112154 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 328.73034 -17391.355 0 -17306.414 4364.8981 31517.692 136000 325.72243 -17396.323 0 -17312.159 -1028.8726 31562.181 Loop time of 258.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.719 hours/ns, 3.873 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.18 | 255.18 | 255.18 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91826 | 0.91826 | 0.91826 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.7883 | 1.7883 | 1.7883 | 0.0 | 0.69 Other | | 0.3029 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409251 ave 409251 max 409251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409251 Ave neighs/atom = 204.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733776037547, Press = 0.00228747231288815 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 325.72243 -17396.323 0 -17312.159 -1028.8726 31562.181 137000 332.11889 -17393.464 0 -17307.648 -1315.7899 31569.685 Loop time of 257.102 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.417 hours/ns, 3.890 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.26 | 254.26 | 254.26 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68542 | 0.68542 | 0.68542 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.792 | 1.792 | 1.792 | 0.0 | 0.70 Other | | 0.3597 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408088 ave 408088 max 408088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408088 Ave neighs/atom = 204.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.715581045752, Press = -0.495043028017904 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 332.11889 -17393.464 0 -17307.648 -1315.7899 31569.685 138000 334.79439 -17394.878 0 -17308.37 3399.9601 31522.633 Loop time of 263.557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.210 hours/ns, 3.794 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.08 | 260.08 | 260.08 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1733 | 1.1733 | 1.1733 | 0.0 | 0.45 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.5606 | 1.5606 | 1.5606 | 0.0 | 0.59 Other | | 0.7395 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408198 ave 408198 max 408198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408198 Ave neighs/atom = 204.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719080328403, Press = -0.240674205354155 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 334.79439 -17394.878 0 -17308.37 3399.9601 31522.633 139000 329.66622 -17393.476 0 -17308.293 833.09015 31548.844 Loop time of 259.503 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.084 hours/ns, 3.854 timesteps/s 30.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.71 | 255.71 | 255.71 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54971 | 0.54971 | 0.54971 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.7043 | 2.7043 | 2.7043 | 0.0 | 1.04 Other | | 0.5361 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409335 ave 409335 max 409335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409335 Ave neighs/atom = 204.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753154036624, Press = 0.270550947696901 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 329.66622 -17393.476 0 -17308.293 833.09015 31548.844 140000 337.35185 -17393.038 0 -17305.869 -2620.8649 31583.323 Loop time of 265.495 on 1 procs for 1000 steps with 2000 atoms Performance: 0.325 ns/day, 73.749 hours/ns, 3.767 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.92 | 257.92 | 257.92 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94148 | 0.94148 | 0.94148 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 6.3636 | 6.3636 | 6.3636 | 0.0 | 2.40 Other | | 0.2667 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408401 ave 408401 max 408401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408401 Ave neighs/atom = 204.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760126128382, Press = -0.242575045747305 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 337.35185 -17393.038 0 -17305.869 -2620.8649 31583.323 141000 330.62394 -17398.033 0 -17312.603 -556.75757 31556.412 Loop time of 269.967 on 1 procs for 1000 steps with 2000 atoms Performance: 0.320 ns/day, 74.991 hours/ns, 3.704 timesteps/s 30.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.76 | 259.76 | 259.76 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3507 | 1.3507 | 1.3507 | 0.0 | 0.50 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 8.3819 | 8.3819 | 8.3819 | 0.0 | 3.10 Other | | 0.4742 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407521 ave 407521 max 407521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407521 Ave neighs/atom = 203.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.745508623919, Press = -0.550523786275748 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 330.62394 -17398.033 0 -17312.603 -556.75757 31556.412 142000 338.01752 -17395.212 0 -17307.871 2123.4759 31534.739 Loop time of 283.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.879 hours/ns, 3.522 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.01 | 281.01 | 281.01 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70796 | 0.70796 | 0.70796 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5699 | 1.5699 | 1.5699 | 0.0 | 0.55 Other | | 0.6734 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408638 ave 408638 max 408638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408638 Ave neighs/atom = 204.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.738491881389, Press = -0.294525448726639 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 338.01752 -17395.212 0 -17307.871 2123.4759 31534.739 143000 331.94428 -17390.529 0 -17304.758 3078.7494 31530.87 Loop time of 284.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 79.037 hours/ns, 3.515 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.51 | 281.51 | 281.51 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57448 | 0.57448 | 0.57448 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.0396 | 2.0396 | 2.0396 | 0.0 | 0.72 Other | | 0.4045 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408725 ave 408725 max 408725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408725 Ave neighs/atom = 204.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.733464445765, Press = 0.330838167446635 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 331.94428 -17390.529 0 -17304.758 3078.7494 31530.87 144000 334.47645 -17395.79 0 -17309.364 -3563.9497 31587.644 Loop time of 285.705 on 1 procs for 1000 steps with 2000 atoms Performance: 0.302 ns/day, 79.363 hours/ns, 3.500 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.52 | 282.52 | 282.52 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76202 | 0.76202 | 0.76202 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.9493 | 1.9493 | 1.9493 | 0.0 | 0.68 Other | | 0.4698 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409598 ave 409598 max 409598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409598 Ave neighs/atom = 204.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755119259082, Press = 0.104428197598669 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 334.47645 -17395.79 0 -17309.364 -3563.9497 31587.644 145000 341.85796 -17389.85 0 -17301.517 -1853.307 31580.642 Loop time of 274.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.137 hours/ns, 3.648 timesteps/s 29.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.77 | 270.77 | 270.77 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38763 | 0.38763 | 0.38763 | 0.0 | 0.14 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.5766 | 2.5766 | 2.5766 | 0.0 | 0.94 Other | | 0.3559 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407061 ave 407061 max 407061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407061 Ave neighs/atom = 203.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775614084062, Press = -0.398737137291839 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 341.85796 -17389.85 0 -17301.517 -1853.307 31580.642 146000 332.93801 -17395.828 0 -17309.8 176.48892 31552.27 Loop time of 275.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.313 ns/day, 76.598 hours/ns, 3.626 timesteps/s 29.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.89 | 272.89 | 272.89 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73325 | 0.73325 | 0.73325 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 1.6091 | 1.6091 | 1.6091 | 0.0 | 0.58 Other | | 0.5162 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407990 ave 407990 max 407990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407990 Ave neighs/atom = 203.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777393417264, Press = -0.169529657965499 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 332.93801 -17395.828 0 -17309.8 176.48892 31552.27 147000 324.93717 -17393.475 0 -17309.514 -819.19097 31564.505 Loop time of 283.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.729 hours/ns, 3.528 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.37 | 279.37 | 279.37 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4281 | 1.4281 | 1.4281 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.9719 | 1.9719 | 1.9719 | 0.0 | 0.70 Other | | 0.657 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408735 ave 408735 max 408735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408735 Ave neighs/atom = 204.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773376546217, Press = -0.146980754794997 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 324.93717 -17393.475 0 -17309.514 -819.19097 31564.505 148000 338.74342 -17392.42 0 -17304.892 -1584.8368 31573.441 Loop time of 287.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.301 ns/day, 79.776 hours/ns, 3.482 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.3 | 284.3 | 284.3 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71232 | 0.71232 | 0.71232 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5662 | 1.5662 | 1.5662 | 0.0 | 0.55 Other | | 0.6203 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408336 ave 408336 max 408336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408336 Ave neighs/atom = 204.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784059325986, Press = -0.525983128200565 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 338.74342 -17392.42 0 -17304.892 -1584.8368 31573.441 149000 324.98273 -17395.542 0 -17311.57 3245.6597 31523.337 Loop time of 284.837 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.121 hours/ns, 3.511 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.56 | 281.56 | 281.56 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81002 | 0.81002 | 0.81002 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.1712 | 2.1712 | 2.1712 | 0.0 | 0.76 Other | | 0.3 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407406 ave 407406 max 407406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407406 Ave neighs/atom = 203.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788634696832, Press = -0.392699703727737 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 324.98273 -17395.542 0 -17311.57 3245.6597 31523.337 150000 343.29154 -17396.083 0 -17307.38 1563.5105 31539.338 Loop time of 282.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.340 hours/ns, 3.546 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.96 | 278.96 | 278.96 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0982 | 1.0982 | 1.0982 | 0.0 | 0.39 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.5823 | 1.5823 | 1.5823 | 0.0 | 0.56 Other | | 0.3797 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409786 ave 409786 max 409786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409786 Ave neighs/atom = 204.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773406077967, Press = 0.205247274765467 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 343.29154 -17396.083 0 -17307.38 1563.5105 31539.338 151000 335.78652 -17395.04 0 -17308.276 -1987.0912 31573.972 Loop time of 289.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.299 ns/day, 80.399 hours/ns, 3.455 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 285.44 | 285.44 | 285.44 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61493 | 0.61493 | 0.61493 | 0.0 | 0.21 Output | 0.021053 | 0.021053 | 0.021053 | 0.0 | 0.01 Modify | 2.9782 | 2.9782 | 2.9782 | 0.0 | 1.03 Other | | 0.38 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408616 ave 408616 max 408616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408616 Ave neighs/atom = 204.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767239237977, Press = -0.136577421950345 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 335.78652 -17395.04 0 -17308.276 -1987.0912 31573.972 152000 324.47785 -17394.813 0 -17310.971 -465.41717 31559.148 Loop time of 270.174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.320 ns/day, 75.048 hours/ns, 3.701 timesteps/s 29.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.51 | 266.51 | 266.51 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95114 | 0.95114 | 0.95114 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.296 | 2.296 | 2.296 | 0.0 | 0.85 Other | | 0.4173 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408052 ave 408052 max 408052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408052 Ave neighs/atom = 204.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766525198285, Press = -0.400400029190342 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 324.47785 -17394.813 0 -17310.971 -465.41717 31559.148 153000 336.89376 -17394.24 0 -17307.19 1817.6553 31539.575 Loop time of 276.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 76.855 hours/ns, 3.614 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.73 | 273.73 | 273.73 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65228 | 0.65228 | 0.65228 | 0.0 | 0.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.7131 | 1.7131 | 1.7131 | 0.0 | 0.62 Other | | 0.588 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408247 ave 408247 max 408247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408247 Ave neighs/atom = 204.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750010791317, Press = -0.20843869478057 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 336.89376 -17394.24 0 -17307.19 1817.6553 31539.575 154000 329.807 -17396 0 -17310.781 1101.2883 31542.438 Loop time of 273.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.866 hours/ns, 3.661 timesteps/s 29.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.08 | 270.08 | 270.08 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76097 | 0.76097 | 0.76097 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0292 | 2.0292 | 2.0292 | 0.0 | 0.74 Other | | 0.2496 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408533 ave 408533 max 408533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408533 Ave neighs/atom = 204.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750074694681, Press = 0.206436255832586 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 329.807 -17396 0 -17310.781 1101.2883 31542.438 155000 336.5288 -17393.315 0 -17306.359 -4112.1012 31596.524 Loop time of 261.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.557 hours/ns, 3.828 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.82 | 257.82 | 257.82 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79885 | 0.79885 | 0.79885 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.4261 | 2.4261 | 2.4261 | 0.0 | 0.93 Other | | 0.1644 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408581 ave 408581 max 408581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408581 Ave neighs/atom = 204.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763863070216, Press = -0.121764327871138 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 336.5288 -17393.315 0 -17306.359 -4112.1012 31596.524 156000 325.12517 -17392.943 0 -17308.934 -621.45851 31562.27 Loop time of 260.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.355 hours/ns, 3.839 timesteps/s 31.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.66 | 257.66 | 257.66 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77372 | 0.77372 | 0.77372 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4346 | 1.4346 | 1.4346 | 0.0 | 0.55 Other | | 0.6125 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407255 ave 407255 max 407255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407255 Ave neighs/atom = 203.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766493092484, Press = -0.564551778554939 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 325.12517 -17392.943 0 -17308.934 -621.45851 31562.27 157000 337.65792 -17395.709 0 -17308.461 1783.4699 31537.056 Loop time of 261.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.518 hours/ns, 3.830 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.78 | 257.78 | 257.78 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84368 | 0.84368 | 0.84368 | 0.0 | 0.32 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.8449 | 1.8449 | 1.8449 | 0.0 | 0.71 Other | | 0.5971 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408008 ave 408008 max 408008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408008 Ave neighs/atom = 204.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773649305581, Press = -0.150453116398432 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 337.65792 -17395.709 0 -17308.461 1783.4699 31537.056 158000 343.25687 -17392.214 0 -17303.52 428.17376 31555.122 Loop time of 260.026 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.230 hours/ns, 3.846 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.5 | 256.5 | 256.5 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96613 | 0.96613 | 0.96613 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.0379 | 2.0379 | 2.0379 | 0.0 | 0.78 Other | | 0.5195 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408871 ave 408871 max 408871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408871 Ave neighs/atom = 204.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802510784324, Press = -0.0851445394457567 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 343.25687 -17392.214 0 -17303.52 428.17376 31555.122 159000 331.14609 -17393.857 0 -17308.292 -112.97296 31557.008 Loop time of 261.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.596 hours/ns, 3.826 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.53 | 258.53 | 258.53 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57435 | 0.57435 | 0.57435 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5238 | 1.5238 | 1.5238 | 0.0 | 0.58 Other | | 0.721 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408314 ave 408314 max 408314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408314 Ave neighs/atom = 204.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808909835931, Press = -0.187904055603683 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 331.14609 -17393.857 0 -17308.292 -112.97296 31557.008 160000 338.18007 -17394.381 0 -17306.998 -53.8698 31556.65 Loop time of 251.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.343 ns/day, 69.985 hours/ns, 3.969 timesteps/s 31.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.27 | 249.27 | 249.27 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59036 | 0.59036 | 0.59036 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8659 | 1.8659 | 1.8659 | 0.0 | 0.74 Other | | 0.2173 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408359 ave 408359 max 408359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408359 Ave neighs/atom = 204.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813121193278, Press = -0.273862075221485 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 338.18007 -17394.381 0 -17306.998 -53.8698 31556.65 161000 329.88872 -17393.178 0 -17307.937 1466.5057 31542.7 Loop time of 233.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.892 hours/ns, 4.281 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.72 | 230.72 | 230.72 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83349 | 0.83349 | 0.83349 | 0.0 | 0.36 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 1.7925 | 1.7925 | 1.7925 | 0.0 | 0.77 Other | | 0.2656 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408437 ave 408437 max 408437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408437 Ave neighs/atom = 204.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811676963844, Press = -0.0908390870513742 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 329.88872 -17393.178 0 -17307.937 1466.5057 31542.7 162000 333.2717 -17394.903 0 -17308.789 -2037.2824 31574.475 Loop time of 269.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.320 ns/day, 74.949 hours/ns, 3.706 timesteps/s 29.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.15 | 251.15 | 251.15 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.1719 | 2.1719 | 2.1719 | 0.0 | 0.80 Output | 0.018995 | 0.018995 | 0.018995 | 0.0 | 0.01 Modify | 7.1477 | 7.1477 | 7.1477 | 0.0 | 2.65 Other | | 9.329 | | | 3.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408733 ave 408733 max 408733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408733 Ave neighs/atom = 204.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813479495366, Press = -0.0879659816204398 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 333.2717 -17394.903 0 -17308.789 -2037.2824 31574.475 163000 333.47959 -17392.257 0 -17306.089 -2046.3455 31577.421 Loop time of 231.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.227 hours/ns, 4.325 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.75 | 228.75 | 228.75 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50111 | 0.50111 | 0.50111 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5168 | 1.5168 | 1.5168 | 0.0 | 0.66 Other | | 0.4454 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408265 ave 408265 max 408265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408265 Ave neighs/atom = 204.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807155083959, Press = -0.651592972791228 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 333.47959 -17392.257 0 -17306.089 -2046.3455 31577.421 164000 335.82565 -17394.919 0 -17308.144 3647.824 31519.618 Loop time of 239.195 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.443 hours/ns, 4.181 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.34 | 236.34 | 236.34 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74976 | 0.74976 | 0.74976 | 0.0 | 0.31 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 1.5864 | 1.5864 | 1.5864 | 0.0 | 0.66 Other | | 0.5142 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407556 ave 407556 max 407556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407556 Ave neighs/atom = 203.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821857644088, Press = -0.330207080528028 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 335.82565 -17394.919 0 -17308.144 3647.824 31519.618 165000 336.12294 -17395.998 0 -17309.146 1040.7171 31543.129 Loop time of 235.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.450 hours/ns, 4.244 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.82 | 232.82 | 232.82 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37938 | 0.37938 | 0.37938 | 0.0 | 0.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.8625 | 1.8625 | 1.8625 | 0.0 | 0.79 Other | | 0.5592 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409733 ave 409733 max 409733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409733 Ave neighs/atom = 204.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820249695508, Press = 0.11012631013114 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 336.12294 -17395.998 0 -17309.146 1040.7171 31543.129 166000 329.59016 -17391.576 0 -17306.413 -1802.2471 31575.901 Loop time of 233.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.843 hours/ns, 4.284 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.89 | 230.89 | 230.89 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91989 | 0.91989 | 0.91989 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2748 | 1.2748 | 1.2748 | 0.0 | 0.55 Other | | 0.3516 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408781 ave 408781 max 408781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408781 Ave neighs/atom = 204.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818136754632, Press = -0.145500757782427 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 329.59016 -17391.576 0 -17306.413 -1802.2471 31575.901 167000 340.92884 -17392.949 0 -17304.856 -758.64226 31564.727 Loop time of 229.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.644 hours/ns, 4.365 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.24 | 226.24 | 226.24 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1326 | 1.1326 | 1.1326 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.4548 | 1.4548 | 1.4548 | 0.0 | 0.63 Other | | 0.287 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407947 ave 407947 max 407947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407947 Ave neighs/atom = 203.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817686036801, Press = -0.469377631476345 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 340.92884 -17392.949 0 -17304.856 -758.64226 31564.727 168000 338.25967 -17396.054 0 -17308.651 5718.5734 31498.927 Loop time of 228.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.567 hours/ns, 4.370 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.03 | 226.03 | 226.03 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58168 | 0.58168 | 0.58168 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5864 | 1.5864 | 1.5864 | 0.0 | 0.69 Other | | 0.6374 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407830 ave 407830 max 407830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407830 Ave neighs/atom = 203.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830797063279, Press = -0.326738063330021 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 338.25967 -17396.054 0 -17308.651 5718.5734 31498.927 169000 333.31958 -17392.856 0 -17306.729 1430.1904 31543.242 Loop time of 231.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.339 hours/ns, 4.317 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.21 | 229.21 | 229.21 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72533 | 0.72533 | 0.72533 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2714 | 1.2714 | 1.2714 | 0.0 | 0.55 Other | | 0.4141 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410174 ave 410174 max 410174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410174 Ave neighs/atom = 205.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851813347378, Press = 0.276538917736517 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 333.31958 -17392.856 0 -17306.729 1430.1904 31543.242 170000 330.58406 -17391.224 0 -17305.804 -1335.6935 31571.58 Loop time of 237.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.865 hours/ns, 4.217 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.1 | 235.1 | 235.1 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50908 | 0.50908 | 0.50908 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.0882 | 1.0882 | 1.0882 | 0.0 | 0.46 Other | | 0.4169 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408533 ave 408533 max 408533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408533 Ave neighs/atom = 204.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850771705953, Press = -0.0688125415823252 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 330.58406 -17391.224 0 -17305.804 -1335.6935 31571.58 171000 337.61483 -17395.597 0 -17308.361 -683.50429 31560.937 Loop time of 237.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.102 hours/ns, 4.202 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.44 | 235.44 | 235.44 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67672 | 0.67672 | 0.67672 | 0.0 | 0.28 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.7007 | 1.7007 | 1.7007 | 0.0 | 0.71 Other | | 0.1515 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407755 ave 407755 max 407755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407755 Ave neighs/atom = 203.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848595942434, Press = -0.297675316392658 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 337.61483 -17395.597 0 -17308.361 -683.50429 31560.937 172000 341.22035 -17394.098 0 -17305.929 2427.7258 31533.391 Loop time of 235.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.353 hours/ns, 4.250 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.66 | 232.66 | 232.66 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66333 | 0.66333 | 0.66333 | 0.0 | 0.28 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.598 | 1.598 | 1.598 | 0.0 | 0.68 Other | | 0.3515 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408365 ave 408365 max 408365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408365 Ave neighs/atom = 204.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857027438637, Press = -0.0879755804566403 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 341.22035 -17394.098 0 -17305.929 2427.7258 31533.391 173000 331.85239 -17391.915 0 -17306.167 923.70381 31549.794 Loop time of 233.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.727 hours/ns, 4.292 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.94 | 229.94 | 229.94 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76499 | 0.76499 | 0.76499 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.817 | 1.817 | 1.817 | 0.0 | 0.78 Other | | 0.4902 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409225 ave 409225 max 409225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409225 Ave neighs/atom = 204.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864302021717, Press = 0.393304539835469 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 331.85239 -17391.915 0 -17306.167 923.70381 31549.794 174000 328.56871 -17394.754 0 -17309.855 -4335.8129 31596.121 Loop time of 230.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.146 hours/ns, 4.330 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.58 | 227.58 | 227.58 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1378 | 1.1378 | 1.1378 | 0.0 | 0.49 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9845 | 1.9845 | 1.9845 | 0.0 | 0.86 Other | | 0.2206 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408511 ave 408511 max 408511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408511 Ave neighs/atom = 204.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872617872338, Press = -0.0701863162070101 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 328.56871 -17394.754 0 -17309.855 -4335.8129 31596.121 175000 329.72094 -17389.868 0 -17304.671 496.52151 31556.144 Loop time of 233.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 64.993 hours/ns, 4.274 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.73 | 231.73 | 231.73 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55819 | 0.55819 | 0.55819 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4034 | 1.4034 | 1.4034 | 0.0 | 0.60 Other | | 0.2859 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407163 ave 407163 max 407163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407163 Ave neighs/atom = 203.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874441500397, Press = -0.334807638000533 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 329.72094 -17389.868 0 -17304.671 496.52151 31556.144 176000 335.79099 -17394.08 0 -17307.315 1497.4112 31541.602 Loop time of 230.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 63.942 hours/ns, 4.344 timesteps/s 35.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.18 | 228.18 | 228.18 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23608 | 0.23608 | 0.23608 | 0.0 | 0.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5128 | 1.5128 | 1.5128 | 0.0 | 0.66 Other | | 0.2618 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408468 ave 408468 max 408468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408468 Ave neighs/atom = 204.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870864648192, Press = -0.0438977818402761 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 335.79099 -17394.08 0 -17307.315 1497.4112 31541.602 177000 332.11188 -17394.244 0 -17308.429 -2361.6464 31578.287 Loop time of 224.497 on 1 procs for 1000 steps with 2000 atoms Performance: 0.385 ns/day, 62.360 hours/ns, 4.454 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.97 | 221.97 | 221.97 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5708 | 0.5708 | 0.5708 | 0.0 | 0.25 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5864 | 1.5864 | 1.5864 | 0.0 | 0.71 Other | | 0.3734 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409433 ave 409433 max 409433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409433 Ave neighs/atom = 204.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860308326176, Press = 0.0279498696884846 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 332.11188 -17394.244 0 -17308.429 -2361.6464 31578.287 178000 325.17832 -17395.464 0 -17311.441 -3112.1845 31583.329 Loop time of 229.583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.773 hours/ns, 4.356 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.46 | 226.46 | 226.46 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7012 | 0.7012 | 0.7012 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9304 | 1.9304 | 1.9304 | 0.0 | 0.84 Other | | 0.4938 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407641 ave 407641 max 407641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407641 Ave neighs/atom = 203.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861533232034, Press = -0.496205737693025 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 325.17832 -17395.464 0 -17311.441 -3112.1845 31583.329 179000 328.62949 -17392.305 0 -17307.39 2395.4767 31535.006 Loop time of 236.741 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.761 hours/ns, 4.224 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.31 | 234.31 | 234.31 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74051 | 0.74051 | 0.74051 | 0.0 | 0.31 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.2739 | 1.2739 | 1.2739 | 0.0 | 0.54 Other | | 0.4201 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407641 ave 407641 max 407641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407641 Ave neighs/atom = 203.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854689873223, Press = -0.260189305463553 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 328.62949 -17392.305 0 -17307.39 2395.4767 31535.006 180000 323.23996 -17395.943 0 -17312.42 819.79868 31545.449 Loop time of 210.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.410 ns/day, 58.593 hours/ns, 4.741 timesteps/s 38.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.33 | 208.33 | 208.33 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68055 | 0.68055 | 0.68055 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6455 | 1.6455 | 1.6455 | 0.0 | 0.78 Other | | 0.2779 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409099 ave 409099 max 409099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409099 Ave neighs/atom = 204.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841225947211, Press = -0.00174927396836193 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 323.23996 -17395.943 0 -17312.42 819.79868 31545.449 181000 338.82843 -17394.22 0 -17306.67 -1183.0698 31567.604 Loop time of 200.755 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.765 hours/ns, 4.981 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.45 | 198.45 | 198.45 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73325 | 0.73325 | 0.73325 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.93167 | 0.93167 | 0.93167 | 0.0 | 0.46 Other | | 0.6405 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408851 ave 408851 max 408851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408851 Ave neighs/atom = 204.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833803654523, Press = -0.17827670778102 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 338.82843 -17394.22 0 -17306.67 -1183.0698 31567.604 182000 329.91846 -17394.065 0 -17308.817 -309.97041 31558.852 Loop time of 205.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.421 ns/day, 56.986 hours/ns, 4.874 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.59 | 202.59 | 202.59 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8403 | 0.8403 | 0.8403 | 0.0 | 0.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 1.1039 | 1.1039 | 1.1039 | 0.0 | 0.54 Other | | 0.6166 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407752 ave 407752 max 407752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407752 Ave neighs/atom = 203.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849136955124, Press = -0.276283262809693 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 329.91846 -17394.065 0 -17308.817 -309.97041 31558.852 183000 334.50765 -17394.095 0 -17307.661 2001.5865 31536.442 Loop time of 200.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.432 ns/day, 55.556 hours/ns, 5.000 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.93 | 197.93 | 197.93 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54245 | 0.54245 | 0.54245 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.3778 | 1.3778 | 1.3778 | 0.0 | 0.69 Other | | 0.1502 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408636 ave 408636 max 408636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408636 Ave neighs/atom = 204.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851600721048, Press = -0.156897194596019 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 334.50765 -17394.095 0 -17307.661 2001.5865 31536.442 184000 342.40356 -17397.655 0 -17309.181 1693.5729 31536.28 Loop time of 197.399 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.833 hours/ns, 5.066 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.91 | 194.91 | 194.91 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57519 | 0.57519 | 0.57519 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4889 | 1.4889 | 1.4889 | 0.0 | 0.75 Other | | 0.4297 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408701 ave 408701 max 408701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408701 Ave neighs/atom = 204.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860792927216, Press = 0.0726694815149261 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 342.40356 -17397.655 0 -17309.181 1693.5729 31536.28 185000 333.36512 -17394.128 0 -17307.989 -2141.733 31575.826 Loop time of 206.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.419 ns/day, 57.273 hours/ns, 4.850 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.79 | 203.79 | 203.79 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5995 | 0.5995 | 0.5995 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5964 | 1.5964 | 1.5964 | 0.0 | 0.77 Other | | 0.1978 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409101 ave 409101 max 409101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409101 Ave neighs/atom = 204.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.845871540819, Press = 0.131320590810497 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 333.36512 -17394.128 0 -17307.989 -2141.733 31575.826 186000 334.60817 -17395.74 0 -17309.28 -3132.8401 31584.525 Loop time of 202.194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.165 hours/ns, 4.946 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.93 | 199.93 | 199.93 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56385 | 0.56385 | 0.56385 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.5663 | 1.5663 | 1.5663 | 0.0 | 0.77 Other | | 0.1365 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407737 ave 407737 max 407737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407737 Ave neighs/atom = 203.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846668843547, Press = -0.281386658785579 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 334.60817 -17395.74 0 -17309.28 -3132.8401 31584.525 187000 329.9916 -17397.179 0 -17311.913 1023.2976 31542.644 Loop time of 195.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.441 ns/day, 54.426 hours/ns, 5.104 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.68 | 193.68 | 193.68 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45637 | 0.45637 | 0.45637 | 0.0 | 0.23 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.4392 | 1.4392 | 1.4392 | 0.0 | 0.73 Other | | 0.3571 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408035 ave 408035 max 408035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408035 Ave neighs/atom = 204.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849695518774, Press = -0.284575350575794 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 329.9916 -17397.179 0 -17311.913 1023.2976 31542.644 188000 341.09948 -17395.414 0 -17307.277 807.1519 31548.273 Loop time of 199.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.433 ns/day, 55.459 hours/ns, 5.009 timesteps/s 40.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.3 | 197.3 | 197.3 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53826 | 0.53826 | 0.53826 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.4391 | 1.4391 | 1.4391 | 0.0 | 0.72 Other | | 0.3761 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408354 ave 408354 max 408354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408354 Ave neighs/atom = 204.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838867496191, Press = -0.0919444112453687 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 341.09948 -17395.414 0 -17307.277 807.1519 31548.273 189000 332.42615 -17396.24 0 -17310.344 -999.34852 31562.803 Loop time of 190.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.453 ns/day, 52.926 hours/ns, 5.248 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.4 | 188.4 | 188.4 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75643 | 0.75643 | 0.75643 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.0421 | 1.0421 | 1.0421 | 0.0 | 0.55 Other | | 0.34 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408766 ave 408766 max 408766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408766 Ave neighs/atom = 204.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.833071303976, Press = -0.144465163207148 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 332.42615 -17396.24 0 -17310.344 -999.34852 31562.803 190000 335.09867 -17392.03 0 -17305.444 -211.48335 31562.318 Loop time of 181.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.476 ns/day, 50.395 hours/ns, 5.512 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.39 | 179.39 | 179.39 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6684 | 0.6684 | 0.6684 | 0.0 | 0.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 1.077 | 1.077 | 1.077 | 0.0 | 0.59 Other | | 0.2913 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408247 ave 408247 max 408247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408247 Ave neighs/atom = 204.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839105983574, Press = -0.2002088046351 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 335.09867 -17392.03 0 -17305.444 -211.48335 31562.318 191000 337.66876 -17395.412 0 -17308.161 -429.93629 31559.283 Loop time of 185.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.467 ns/day, 51.389 hours/ns, 5.405 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.13 | 182.13 | 182.13 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56854 | 0.56854 | 0.56854 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8431 | 1.8431 | 1.8431 | 0.0 | 1.00 Other | | 0.4624 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408718 ave 408718 max 408718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408718 Ave neighs/atom = 204.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849661722443, Press = -0.166317954618979 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 337.66876 -17395.412 0 -17308.161 -429.93629 31559.283 192000 337.91435 -17396.575 0 -17309.261 -638.01581 31560.467 Loop time of 182.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.474 ns/day, 50.585 hours/ns, 5.491 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.23 | 180.23 | 180.23 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66456 | 0.66456 | 0.66456 | 0.0 | 0.36 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.98764 | 0.98764 | 0.98764 | 0.0 | 0.54 Other | | 0.2218 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408297 ave 408297 max 408297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408297 Ave neighs/atom = 204.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868253559626, Press = -0.209744747421027 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 337.91435 -17396.575 0 -17309.261 -638.01581 31560.467 193000 336.54581 -17395.143 0 -17308.183 597.56481 31549.547 Loop time of 219.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.393 ns/day, 61.086 hours/ns, 4.547 timesteps/s 36.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.69 | 216.69 | 216.69 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77834 | 0.77834 | 0.77834 | 0.0 | 0.35 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.8866 | 1.8866 | 1.8866 | 0.0 | 0.86 Other | | 0.56 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408338 ave 408338 max 408338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408338 Ave neighs/atom = 204.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.865841666452, Press = -0.267949523858521 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 336.54581 -17395.143 0 -17308.183 597.56481 31549.547 194000 335.72815 -17396.073 0 -17309.324 1681.864 31538.376 Loop time of 218.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.396 ns/day, 60.632 hours/ns, 4.581 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.69 | 215.69 | 215.69 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76501 | 0.76501 | 0.76501 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.438 | 1.438 | 1.438 | 0.0 | 0.66 Other | | 0.3887 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408460 ave 408460 max 408460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408460 Ave neighs/atom = 204.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860088382478, Press = -0.012863677502765 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 335.72815 -17396.073 0 -17309.324 1681.864 31538.376 195000 319.818 -17396.208 0 -17313.57 -2001.6328 31571.392 Loop time of 215.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.402 ns/day, 59.753 hours/ns, 4.649 timesteps/s 37.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.07 | 213.07 | 213.07 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57495 | 0.57495 | 0.57495 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3948 | 1.3948 | 1.3948 | 0.0 | 0.65 Other | | 0.06767 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409066 ave 409066 max 409066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409066 Ave neighs/atom = 204.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861009932802, Press = -0.0263664975490589 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 319.818 -17396.208 0 -17313.57 -2001.6328 31571.392 196000 340.90971 -17394.991 0 -17306.903 -1732.5482 31572.937 Loop time of 214.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.403 ns/day, 59.617 hours/ns, 4.659 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.15 | 211.15 | 211.15 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8348 | 0.8348 | 0.8348 | 0.0 | 0.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.3946 | 2.3946 | 2.3946 | 0.0 | 1.12 Other | | 0.2389 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407879 ave 407879 max 407879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407879 Ave neighs/atom = 203.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849541435854, Press = -0.530860537302814 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 340.90971 -17394.991 0 -17306.903 -1732.5482 31572.937 197000 333.18273 -17394.076 0 -17307.985 6517.6413 31494.436 Loop time of 206.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.388 hours/ns, 4.840 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.64 | 204.64 | 204.64 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40195 | 0.40195 | 0.40195 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.3184 | 1.3184 | 1.3184 | 0.0 | 0.64 Other | | 0.2385 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408400 ave 408400 max 408400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408400 Ave neighs/atom = 204.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84662959162, Press = -0.245310870310718 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 333.18273 -17394.076 0 -17307.985 6517.6413 31494.436 198000 331.13182 -17396.178 0 -17310.616 420.99486 31549.897 Loop time of 252.176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.343 ns/day, 70.049 hours/ns, 3.965 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.27 | 220.27 | 220.27 | 0.0 | 87.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.6175 | 7.6175 | 7.6175 | 0.0 | 3.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 23.194 | 23.194 | 23.194 | 0.0 | 9.20 Other | | 1.098 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410048 ave 410048 max 410048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410048 Ave neighs/atom = 205.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850763235457, Press = 0.200743063319124 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 331.13182 -17396.178 0 -17310.616 420.99486 31549.897 199000 339.20959 -17395.543 0 -17307.894 -2300.2514 31576.136 Loop time of 244.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.353 ns/day, 67.904 hours/ns, 4.091 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.88 | 241.88 | 241.88 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52597 | 0.52597 | 0.52597 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6673 | 1.6673 | 1.6673 | 0.0 | 0.68 Other | | 0.3803 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408678 ave 408678 max 408678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408678 Ave neighs/atom = 204.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844576519432, Press = -0.161177914303831 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 339.20959 -17395.543 0 -17307.894 -2300.2514 31576.136 200000 329.01628 -17395.082 0 -17310.068 -1063.9824 31565.245 Loop time of 245.898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.351 ns/day, 68.305 hours/ns, 4.067 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.1 | 243.1 | 243.1 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79601 | 0.79601 | 0.79601 | 0.0 | 0.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.6949 | 1.6949 | 1.6949 | 0.0 | 0.69 Other | | 0.3092 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407501 ave 407501 max 407501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407501 Ave neighs/atom = 203.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842224672977, Press = -0.355318524329633 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 329.01628 -17395.082 0 -17310.068 -1063.9824 31565.245 201000 349.14622 -17394.595 0 -17304.379 2677.927 31531.248 Loop time of 241.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 67.072 hours/ns, 4.141 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.11 | 239.11 | 239.11 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62251 | 0.62251 | 0.62251 | 0.0 | 0.26 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5176 | 1.5176 | 1.5176 | 0.0 | 0.63 Other | | 0.2066 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408331 ave 408331 max 408331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408331 Ave neighs/atom = 204.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854796434358, Press = -0.251107390387406 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 349.14622 -17394.595 0 -17304.379 2677.927 31531.248 202000 334.57595 -17397.862 0 -17311.411 2314.8486 31530.642 Loop time of 247.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.350 ns/day, 68.622 hours/ns, 4.048 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.16 | 244.16 | 244.16 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92914 | 0.92914 | 0.92914 | 0.0 | 0.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5948 | 1.5948 | 1.5948 | 0.0 | 0.65 Other | | 0.3527 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409261 ave 409261 max 409261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409261 Ave neighs/atom = 204.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85537879918, Press = 0.214011278388264 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 334.57595 -17397.862 0 -17311.411 2314.8486 31530.642 203000 337.95779 -17389.715 0 -17302.39 -2411.7434 31584.25 Loop time of 242.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.356 ns/day, 67.493 hours/ns, 4.116 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.19 | 240.19 | 240.19 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74468 | 0.74468 | 0.74468 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7308 | 1.7308 | 1.7308 | 0.0 | 0.71 Other | | 0.3073 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409290 ave 409290 max 409290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409290 Ave neighs/atom = 204.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.861276508075, Press = 0.0595149981188626 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 337.95779 -17389.715 0 -17302.39 -2411.7434 31584.25 204000 317.45295 -17393.25 0 -17311.223 -1343.4554 31569.656 Loop time of 243.693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.355 ns/day, 67.692 hours/ns, 4.104 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.85 | 240.85 | 240.85 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6929 | 0.6929 | 0.6929 | 0.0 | 0.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 1.9026 | 1.9026 | 1.9026 | 0.0 | 0.78 Other | | 0.2516 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407391 ave 407391 max 407391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407391 Ave neighs/atom = 203.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870440355397, Press = -0.253428369319815 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 317.45295 -17393.25 0 -17311.223 -1343.4554 31569.656 205000 330.99614 -17393.626 0 -17308.099 902.7535 31547.845 Loop time of 240.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.893 hours/ns, 4.153 timesteps/s 33.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.9 | 237.9 | 237.9 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0577 | 1.0577 | 1.0577 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6331 | 1.6331 | 1.6331 | 0.0 | 0.68 Other | | 0.2239 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408239 ave 408239 max 408239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408239 Ave neighs/atom = 204.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876477377258, Press = -0.276298985499767 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 330.99614 -17393.626 0 -17308.099 902.7535 31547.845 206000 333.56151 -17394.578 0 -17308.389 1633.8432 31539.985 Loop time of 238.344 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.207 hours/ns, 4.196 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.35 | 235.35 | 235.35 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73419 | 0.73419 | 0.73419 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7459 | 1.7459 | 1.7459 | 0.0 | 0.73 Other | | 0.515 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408392 ave 408392 max 408392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408392 Ave neighs/atom = 204.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874908062835, Press = -0.0399573922888378 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 333.56151 -17394.578 0 -17308.389 1633.8432 31539.985 207000 330.78728 -17393.714 0 -17308.241 -748.80276 31564.864 Loop time of 232.709 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.641 hours/ns, 4.297 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.44 | 229.44 | 229.44 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61198 | 0.61198 | 0.61198 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1335 | 2.1335 | 2.1335 | 0.0 | 0.92 Other | | 0.5207 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408909 ave 408909 max 408909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408909 Ave neighs/atom = 204.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878353679833, Press = 0.158663726868146 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 330.78728 -17393.714 0 -17308.241 -748.80276 31564.864 208000 326.38883 -17395.006 0 -17310.67 -4177.7865 31595.225 Loop time of 246.842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.350 ns/day, 68.567 hours/ns, 4.051 timesteps/s 32.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.57 | 228.57 | 228.57 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.66245 | 0.66245 | 0.66245 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 11.656 | 11.656 | 11.656 | 0.0 | 4.72 Other | | 5.955 | | | 2.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408149 ave 408149 max 408149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408149 Ave neighs/atom = 204.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886633308689, Press = -0.269382711448138 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 326.38883 -17395.006 0 -17310.67 -4177.7865 31595.225 209000 330.64901 -17394.176 0 -17308.739 1756.027 31539.079 Loop time of 236.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.624 hours/ns, 4.233 timesteps/s 33.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.82 | 221.82 | 221.82 | 0.0 | 93.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64819 | 0.64819 | 0.64819 | 0.0 | 0.27 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 10.149 | 10.149 | 10.149 | 0.0 | 4.30 Other | | 3.635 | | | 1.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407010 ave 407010 max 407010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407010 Ave neighs/atom = 203.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874814260372, Press = -0.367715836383704 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 330.64901 -17394.176 0 -17308.739 1756.027 31539.079 210000 333.72299 -17394.388 0 -17308.157 1585.8224 31541.17 Loop time of 230.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.121 hours/ns, 4.332 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.58 | 228.58 | 228.58 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0476 | 1.0476 | 1.0476 | 0.0 | 0.45 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.0956 | 1.0956 | 1.0956 | 0.0 | 0.47 Other | | 0.1111 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409071 ave 409071 max 409071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409071 Ave neighs/atom = 204.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876437643757, Press = 0.0154929041442962 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 333.72299 -17394.388 0 -17308.157 1585.8224 31541.17 211000 319.64714 -17392.519 0 -17309.925 235.62488 31554.625 Loop time of 227.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.314 hours/ns, 4.387 timesteps/s 35.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.42 | 219.42 | 219.42 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5467 | 0.5467 | 0.5467 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 4.6549 | 4.6549 | 4.6549 | 0.0 | 2.04 Other | | 3.309 | | | 1.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409076 ave 409076 max 409076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409076 Ave neighs/atom = 204.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869265868584, Press = -0.0748598057860488 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 319.64714 -17392.519 0 -17309.925 235.62488 31554.625 212000 324.43692 -17395.271 0 -17311.439 -363.43021 31557.589 Loop time of 290.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.297 ns/day, 80.743 hours/ns, 3.440 timesteps/s 27.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.51 | 271.51 | 271.51 | 0.0 | 93.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0119 | 1.0119 | 1.0119 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 17.993 | 17.993 | 17.993 | 0.0 | 6.19 Other | | 0.1574 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408097 ave 408097 max 408097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408097 Ave neighs/atom = 204.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866734317029, Press = -0.1450196392991 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 324.43692 -17395.271 0 -17311.439 -363.43021 31557.589 213000 337.92815 -17392.969 0 -17305.651 70.144752 31557.625 Loop time of 209.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.413 ns/day, 58.087 hours/ns, 4.782 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.16 | 207.16 | 207.16 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41636 | 0.41636 | 0.41636 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.1405 | 1.1405 | 1.1405 | 0.0 | 0.55 Other | | 0.4007 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408524 ave 408524 max 408524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408524 Ave neighs/atom = 204.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862874658556, Press = -0.182938169132497 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 337.92815 -17392.969 0 -17305.651 70.144752 31557.625 214000 330.17207 -17395.137 0 -17309.824 157.15335 31554.047 Loop time of 202.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.427 ns/day, 56.200 hours/ns, 4.943 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.12 | 200.12 | 200.12 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60339 | 0.60339 | 0.60339 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1064 | 1.1064 | 1.1064 | 0.0 | 0.55 Other | | 0.4864 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408283 ave 408283 max 408283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408283 Ave neighs/atom = 204.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875419541155, Press = -0.116249082725388 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 330.17207 -17395.137 0 -17309.824 157.15335 31554.047 215000 332.47646 -17394.185 0 -17308.276 -692.69071 31562.641 Loop time of 206.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.418 ns/day, 57.430 hours/ns, 4.837 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.9 | 202.9 | 202.9 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85191 | 0.85191 | 0.85191 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.7053 | 2.7053 | 2.7053 | 0.0 | 1.31 Other | | 0.2874 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408582 ave 408582 max 408582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408582 Ave neighs/atom = 204.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876873606605, Press = -0.13515098753421 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 332.47646 -17394.185 0 -17308.276 -692.69071 31562.641 216000 332.35859 -17390.786 0 -17304.907 342.32046 31557.772 Loop time of 197.846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.437 ns/day, 54.957 hours/ns, 5.054 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.92 | 194.92 | 194.92 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89284 | 0.89284 | 0.89284 | 0.0 | 0.45 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7033 | 1.7033 | 1.7033 | 0.0 | 0.86 Other | | 0.3275 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408380 ave 408380 max 408380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408380 Ave neighs/atom = 204.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880677040668, Press = -0.298367491783129 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 332.35859 -17390.786 0 -17304.907 342.32046 31557.772 217000 336.39797 -17394.979 0 -17308.057 2185.0044 31534.339 Loop time of 221.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.391 ns/day, 61.458 hours/ns, 4.520 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.69 | 203.69 | 203.69 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.1486 | 6.1486 | 6.1486 | 0.0 | 2.78 Output | 0.02364 | 0.02364 | 0.02364 | 0.0 | 0.01 Modify | 11.171 | 11.171 | 11.171 | 0.0 | 5.05 Other | | 0.2142 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408654 ave 408654 max 408654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408654 Ave neighs/atom = 204.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889839990078, Press = -0.103736877623949 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 336.39797 -17394.979 0 -17308.057 2185.0044 31534.339 218000 335.78388 -17392.397 0 -17305.634 -1843.079 31576.855 Loop time of 181.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.477 ns/day, 50.289 hours/ns, 5.524 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.81 | 178.81 | 178.81 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7277 | 0.7277 | 0.7277 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.2239 | 1.2239 | 1.2239 | 0.0 | 0.68 Other | | 0.2824 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408774 ave 408774 max 408774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408774 Ave neighs/atom = 204.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898976552378, Press = 0.0010163962147214 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218000 335.78388 -17392.397 0 -17305.634 -1843.079 31576.855 219000 323.67127 -17393.973 0 -17310.339 -2873.6349 31583.647 Loop time of 177.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.317 hours/ns, 5.632 timesteps/s 45.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.72 | 175.72 | 175.72 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45702 | 0.45702 | 0.45702 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.0599 | 1.0599 | 1.0599 | 0.0 | 0.60 Other | | 0.3072 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408282 ave 408282 max 408282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408282 Ave neighs/atom = 204.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904367799204, Press = -0.380528260144607 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219000 323.67127 -17393.973 0 -17310.339 -2873.6349 31583.647 220000 345.18464 -17395.675 0 -17306.482 1830.008 31538.497 Loop time of 180.871 on 1 procs for 1000 steps with 2000 atoms Performance: 0.478 ns/day, 50.242 hours/ns, 5.529 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.5 | 178.5 | 178.5 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54182 | 0.54182 | 0.54182 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.5864 | 1.5864 | 1.5864 | 0.0 | 0.88 Other | | 0.2419 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407704 ave 407704 max 407704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407704 Ave neighs/atom = 203.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.893353213372, Press = -0.399870911977904 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220000 345.18464 -17395.675 0 -17306.482 1830.008 31538.497 221000 335.48551 -17394.797 0 -17308.111 4506.1885 31512.221 Loop time of 176.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.162 hours/ns, 5.650 timesteps/s 45.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.81 | 174.81 | 174.81 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69874 | 0.69874 | 0.69874 | 0.0 | 0.39 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2042 | 1.2042 | 1.2042 | 0.0 | 0.68 Other | | 0.2663 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408988 ave 408988 max 408988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408988 Ave neighs/atom = 204.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885318713353, Press = 0.153006500902348 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221000 335.48551 -17394.797 0 -17308.111 4506.1885 31512.221 222000 345.54538 -17394.031 0 -17304.745 -2368.5394 31581.043 Loop time of 190.42 on 1 procs for 1000 steps with 2000 atoms Performance: 0.454 ns/day, 52.895 hours/ns, 5.252 timesteps/s 42.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.64 | 187.64 | 187.64 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78348 | 0.78348 | 0.78348 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6351 | 1.6351 | 1.6351 | 0.0 | 0.86 Other | | 0.3572 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409870 ave 409870 max 409870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409870 Ave neighs/atom = 204.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881525332382, Press = 0.0222416430412941 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222000 345.54538 -17394.031 0 -17304.745 -2368.5394 31581.043 223000 330.24493 -17394.542 0 -17309.21 -1351.6192 31568.155 Loop time of 240.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.911 hours/ns, 4.151 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.05 | 231.05 | 231.05 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0828 | 1.0828 | 1.0828 | 0.0 | 0.45 Output | 0.019079 | 0.019079 | 0.019079 | 0.0 | 0.01 Modify | 8.0716 | 8.0716 | 8.0716 | 0.0 | 3.35 Other | | 0.6543 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407685 ave 407685 max 407685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407685 Ave neighs/atom = 203.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890317316731, Press = -0.182550320046266 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223000 330.24493 -17394.542 0 -17309.21 -1351.6192 31568.155 224000 331.91013 -17389.454 0 -17303.691 333.63581 31558.757 Loop time of 219.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.393 ns/day, 61.040 hours/ns, 4.551 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.69 | 217.69 | 217.69 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46785 | 0.46785 | 0.46785 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 1.0967 | 1.0967 | 1.0967 | 0.0 | 0.50 Other | | 0.4864 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408182 ave 408182 max 408182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408182 Ave neighs/atom = 204.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905381779642, Press = -0.251825229223421 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224000 331.91013 -17389.454 0 -17303.691 333.63581 31558.757 225000 333.17463 -17394.658 0 -17308.568 1928.9095 31537.12 Loop time of 213.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.404 ns/day, 59.335 hours/ns, 4.682 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.36 | 211.36 | 211.36 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7422 | 0.7422 | 0.7422 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2235 | 1.2235 | 1.2235 | 0.0 | 0.57 Other | | 0.2822 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408922 ave 408922 max 408922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408922 Ave neighs/atom = 204.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911934037113, Press = -0.0859782469428758 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 225000 333.17463 -17394.658 0 -17308.568 1928.9095 31537.12 226000 334.09044 -17393.068 0 -17306.742 -1023.6078 31568.118 Loop time of 210.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.410 ns/day, 58.499 hours/ns, 4.748 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.8 | 207.8 | 207.8 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.011 | 1.011 | 1.011 | 0.0 | 0.48 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3043 | 1.3043 | 1.3043 | 0.0 | 0.62 Other | | 0.4782 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408834 ave 408834 max 408834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408834 Ave neighs/atom = 204.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927405982312, Press = 0.253118057247976 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226000 334.09044 -17393.068 0 -17306.742 -1023.6078 31568.118 227000 347.04553 -17395.92 0 -17306.246 -3826.9888 31591.018 Loop time of 213.153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.405 ns/day, 59.209 hours/ns, 4.691 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.42 | 210.42 | 210.42 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76651 | 0.76651 | 0.76651 | 0.0 | 0.36 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7204 | 1.7204 | 1.7204 | 0.0 | 0.81 Other | | 0.2415 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408273 ave 408273 max 408273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408273 Ave neighs/atom = 204.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926939560227, Press = -0.247988185775589 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227000 347.04553 -17395.92 0 -17306.246 -3826.9888 31591.018 228000 326.27374 -17395.034 0 -17310.727 435.47971 31550.611 Loop time of 211.014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.409 ns/day, 58.615 hours/ns, 4.739 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.7 | 208.7 | 208.7 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45622 | 0.45622 | 0.45622 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5285 | 1.5285 | 1.5285 | 0.0 | 0.72 Other | | 0.3316 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407537 ave 407537 max 407537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407537 Ave neighs/atom = 203.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933539410894, Press = -0.314423694997121 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 228000 326.27374 -17395.034 0 -17310.727 435.47971 31550.611 229000 337.9077 -17395.276 0 -17307.964 1974.3928 31535.891 Loop time of 217.634 on 1 procs for 1000 steps with 2000 atoms Performance: 0.397 ns/day, 60.454 hours/ns, 4.595 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.36 | 215.36 | 215.36 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54583 | 0.54583 | 0.54583 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.4816 | 1.4816 | 1.4816 | 0.0 | 0.68 Other | | 0.2468 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 408710 ave 408710 max 408710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408710 Ave neighs/atom = 204.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942608462707, Press = -0.140016815102876 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229000 337.9077 -17395.276 0 -17307.964 1974.3928 31535.891 230000 336.10948 -17391.69 0 -17304.843 1101.1829 31548.165 Loop time of 212.171 on 1 procs for 1000 steps with 2000 atoms Performance: 0.407 ns/day, 58.936 hours/ns, 4.713 timesteps/s 38.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.68 | 209.68 | 209.68 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58463 | 0.58463 | 0.58463 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.3928 | 1.3928 | 1.3928 | 0.0 | 0.66 Other | | 0.5119 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409035 ave 409035 max 409035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409035 Ave neighs/atom = 204.518 Neighbor list builds = 0 Dangerous builds = 0 31556.0741041609 ALL DONE Total wall time: 16:16:21