LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.2623 5.2623 5.2623 Created orthogonal box = (0 0 0) to (52.623 52.623 52.623) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -0.2267577 0 130.62934 959.14971 145722.52 1000 253.41906 7.6490042 0 138.64419 849.86549 188020.01 Loop time of 63.276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.577 hours/ns, 15.804 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.208 | 61.208 | 61.208 | 0.0 | 96.73 Neigh | 0.97214 | 0.97214 | 0.97214 | 0.0 | 1.54 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.83336 | 0.83336 | 0.83336 | 0.0 | 1.32 Other | | 0.09929 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5933 ave 5933 max 5933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220155 ave 220155 max 220155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220155 Ave neighs/atom = 55.0388 Neighbor list builds = 13 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) = 4.553 | 4.553 | 4.553 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 253.41906 7.6490042 0 138.64419 849.86549 188020.01 2000 253.57714 5.9358949 0 137.01279 660.58466 235417.24 Loop time of 50.7529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.702 ns/day, 14.098 hours/ns, 19.703 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.731 | 48.731 | 48.731 | 0.0 | 96.02 Neigh | 0.98673 | 0.98673 | 0.98673 | 0.0 | 1.94 Comm | 0.21613 | 0.21613 | 0.21613 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.69176 | 0.69176 | 0.69176 | 0.0 | 1.36 Other | | 0.1269 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174963 ave 174963 max 174963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174963 Ave neighs/atom = 43.7407 Neighbor list builds = 14 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 253.57714 5.9358949 0 137.01279 660.58466 235417.24 3000 251.3186 4.3727628 0 134.28219 518.28853 290473.64 Loop time of 41.0151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.393 hours/ns, 24.381 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdowwn: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.076 | 39.076 | 39.076 | 0.0 | 95.71 Neigh | 0.8463 | 0.8463 | 0.8463 | 0.0 | 2.07 Comm | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.61692 | 0.61692 | 0.61692 | 0.0 | 1.51 Other | | 0.1652 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4916 ave 4916 max 4916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141740 ave 141740 max 141740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141740 Ave neighs/atom = 35.435 Neighbor list builds = 14 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 293.50715 5.6464423 0 157.36361 607.97721 289700.59 4000 294.00698 3.8152532 0 155.79079 487.00153 354362.99 Loop time of 33.4226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.284 hours/ns, 29.920 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.56 | 31.56 | 31.56 | 0.0 | 94.43 Neigh | 0.8155 | 0.8155 | 0.8155 | 0.0 | 2.44 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.80845 | 0.80845 | 0.80845 | 0.0 | 2.42 Other | | 0.1163 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4522 ave 4522 max 4522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114166 ave 114166 max 114166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114166 Ave neighs/atom = 28.5415 Neighbor list builds = 15 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 294.00698 3.8152532 0 155.79079 487.00153 354362.99 5000 293.39916 3.2710373 0 154.93239 396.03013 430946.09 Loop time of 28.2199 on 1 procs for 1000 steps with 4000 atoms Performance: 3.062 ns/day, 7.839 hours/ns, 35.436 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.554 | 26.554 | 26.554 | 0.0 | 94.10 Neigh | 0.68926 | 0.68926 | 0.68926 | 0.0 | 2.44 Comm | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.74474 | 0.74474 | 0.74474 | 0.0 | 2.64 Other | | 0.08255 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4184 ave 4184 max 4184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93369 ave 93369 max 93369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93369 Ave neighs/atom = 23.3422 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 294.610363740684, Press = 401.444509217769 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 293.39916 3.2710373 0 154.93239 396.03013 430946.09 6000 295.05262 2.7182405 0 155.23428 325.79715 521584.96 Loop time of 23.48 on 1 procs for 1000 steps with 4000 atoms Performance: 3.680 ns/day, 6.522 hours/ns, 42.589 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.057 | 22.057 | 22.057 | 0.0 | 93.94 Neigh | 0.68627 | 0.68627 | 0.68627 | 0.0 | 2.92 Comm | 0.088107 | 0.088107 | 0.088107 | 0.0 | 0.38 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.56009 | 0.56009 | 0.56009 | 0.0 | 2.39 Other | | 0.08875 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77040 ave 77040 max 77040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77040 Ave neighs/atom = 19.26 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 293.079866190209, Press = 362.407084641721 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 295.05262 2.7182405 0 155.23428 325.79715 521584.96 7000 298.53757 2.1012061 0 156.41866 270.99408 628931.86 Loop time of 19.6667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.393 ns/day, 5.463 hours/ns, 50.847 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.287 | 18.287 | 18.287 | 0.0 | 92.98 Neigh | 0.64815 | 0.64815 | 0.64815 | 0.0 | 3.30 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.52852 | 0.52852 | 0.52852 | 0.0 | 2.69 Other | | 0.07982 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62640 ave 62640 max 62640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62640 Ave neighs/atom = 15.66 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 293.13582977853, Press = 329.854440333409 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 298.53757 2.1012061 0 156.41866 270.99408 628931.86 8000 297.40466 1.7218608 0 155.4537 223.2232 756034.06 Loop time of 15.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 5.473 ns/day, 4.385 hours/ns, 63.342 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.176 | 14.176 | 14.176 | 0.0 | 89.79 Neigh | 0.54983 | 0.54983 | 0.54983 | 0.0 | 3.48 Comm | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.73645 | 0.73645 | 0.73645 | 0.0 | 4.66 Other | | 0.1953 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51354 ave 51354 max 51354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51354 Ave neighs/atom = 12.8385 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 293.071860217049, Press = 301.567648583823 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.581 | 4.581 | 4.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 297.40466 1.7218608 0 155.4537 223.2232 756034.06 9000 288.15109 1.359074 0 150.30764 179.55019 906825.52 Loop time of 13.7184 on 1 procs for 1000 steps with 4000 atoms Performance: 6.298 ns/day, 3.811 hours/ns, 72.895 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.181 | 12.181 | 12.181 | 0.0 | 88.79 Neigh | 0.552 | 0.552 | 0.552 | 0.0 | 4.02 Comm | 0.05191 | 0.05191 | 0.05191 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.87968 | 0.87968 | 0.87968 | 0.0 | 6.41 Other | | 0.05395 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3041 ave 3041 max 3041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42840 ave 42840 max 42840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42840 Ave neighs/atom = 10.71 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 293.078003636254, Press = 277.003687603218 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.594 | 4.594 | 4.594 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 288.15109 1.359074 0 150.30764 179.55019 906825.52 10000 292.10004 1.1865903 0 152.17641 151.7027 1084038.8 Loop time of 11.8129 on 1 procs for 1000 steps with 4000 atoms Performance: 7.314 ns/day, 3.281 hours/ns, 84.653 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.355 | 10.355 | 10.355 | 0.0 | 87.66 Neigh | 0.57153 | 0.57153 | 0.57153 | 0.0 | 4.84 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 1.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.66808 | 0.66808 | 0.66808 | 0.0 | 5.66 Other | | 0.0695 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2821 ave 2821 max 2821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35532 ave 35532 max 35532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35532 Ave neighs/atom = 8.883 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 292.610983119684, Press = 255.149811803902 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 292.10004 1.1865903 0 152.17641 151.7027 1084038.8 11000 294.21746 1.0872822 0 153.17162 127.63327 1294671.2 Loop time of 9.15134 on 1 procs for 1000 steps with 4000 atoms Performance: 9.441 ns/day, 2.542 hours/ns, 109.274 timesteps/s 24.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8485 | 7.8485 | 7.8485 | 0.0 | 85.76 Neigh | 0.49927 | 0.49927 | 0.49927 | 0.0 | 5.46 Comm | 0.081851 | 0.081851 | 0.081851 | 0.0 | 0.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.63719 | 0.63719 | 0.63719 | 0.0 | 6.96 Other | | 0.08445 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1am: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29575 ave 29575 max 29575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29575 Ave neighs/atom = 7.39375 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.169012378821, Press = 220.18945912319 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 277.28279 1.0121176 0 144.34273 119.91054 1298844.4 12000 264.98982 0.86015136 0 137.83639 95.881963 1549387.4 Loop time of 8.68577 on 1 procs for 1000 steps with 4000 atoms Performance: 9.947 ns/day, 2.413 hours/ns, 115.131 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.276 | 7.276 | 7.276 | 0.0 | 83.77 Neigh | 0.40462 | 0.40462 | 0.40462 | 0.0 | 4.66 Comm | 0.053316 | 0.053316 | 0.053316 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.79857 | 0.79857 | 0.79857 | 0.0 | 9.19 Other | | 0.1533 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24529 ave 24529 max 24529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24529 Ave neighs/atom = 6.13225 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.167886604473, Press = 204.409335520763 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 264.98982 0.86015136 0 137.83639 95.881963 1549387.4 13000 263.96083 0.78737878 0 137.23172 80.15979 1844127.2 Loop time of 7.47225 on 1 procs for 1000 steps with 4000 atoms Performance: 11.563 ns/day, 2.076 hours/ns, 133.829 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3213 | 6.3213 | 6.3213 | 0.0 | 84.60 Neigh | 0.33524 | 0.33524 | 0.33524 | 0.0 | 4.49 Comm | 0.13984 | 0.13984 | 0.13984 | 0.0 | 1.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59895 | 0.59895 | 0.59895 | 0.0 | 8.02 Other | | 0.07685 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2323 ave 2323 max 2323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20409 ave 20409 max 20409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20409 Ave neighs/atom = 5.10225 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 272.941497935925, Press = 190.275159214768 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 263.96083 0.78737878 0 137.23172 80.15979 1844127.2 14000 273.41448 0.54487341 0 141.87591 69.503773 2192626.3 Loop time of 6.51752 on 1 procs for 1000 steps with 4000 atoms Performance: 13.257 ns/day, 1.810 hours/ns, 153.433 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0897 | 5.0897 | 5.0897 | 0.0 | 78.09 Neigh | 0.25428 | 0.25428 | 0.25428 | 0.0 | 3.90 Comm | 0.082374 | 0.082374 | 0.082374 | 0.0 | 1.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.97475 | 0.97475 | 0.97475 | 0.0 | 14.96 Other | | 0.1163 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17244 ave 17244 max 17244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17244 Ave neighs/atom = 4.311 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 272.884305224612, Press = 177.68386371595 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.648 | 4.648 | 4.648 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 273.41448 0.54487341 0 141.87591 69.503773 2192626.3 15000 274.25289 0.60474978 0 142.36917 58.750903 2604181.3 Loop time of 5.83355 on 1 procs for 1000 steps with 4000 atoms Performance: 14.811 ns/day, 1.620 hours/ns, 171.422 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6088 | 4.6088 | 4.6088 | 0.0 | 79.00 Neigh | 0.25124 | 0.25124 | 0.25124 | 0.0 | 4.31 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 1.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.79909 | 0.79909 | 0.79909 | 0.0 | 13.70 Other | | 0.06845 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2032 ave 2032 max 2032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14420 ave 14420 max 14420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14420 Ave neighs/atom = 3.605 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.806953599064, Press = 166.379585536091 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.671 | 4.671 | 4.671 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 274.25289 0.60474978 0 142.36917 58.750903 2604181.3 16000 274.19775 0.35267957 0 142.0886 49.315634 3090518.1 Loop time of 5.3302 on 1 procs for 1000 steps with 4000 atoms Performance: 16.210 ns/day, 1.481 hours/ns, 187.610 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.241 | 4.241 | 4.241 | 0.0 | 79.57 Neigh | 0.23248 | 0.23248 | 0.23248 | 0.0 | 4.36 Comm | 0.14898 | 0.14898 | 0.14898 | 0.0 | 2.79 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.65546 | 0.65546 | 0.65546 | 0.0 | 12.30 Other | | 0.05224 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1932 ave 1932 max 1932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12139 ave 12139 max 12139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12139 Ave neighs/atom = 3.03475 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.790557715194, Press = 156.214266952064 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 274.19775 0.35267957 0 142.0886 49.315634 3090518.1 17000 275.76248 0.33249762 0 142.87725 41.808565 3664198.4 Loop time of 4.63274 on 1 procs for 1000 steps with 4000 atoms Performance: 18.650 ns/day, 1.287 hours/ns, 215.855 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.309 | 3.309 | 3.309 | 0.0 | 71.43 Neigh | 0.33004 | 0.33004 | 0.33004 | 0.0 | 7.12 Comm | 0.07185 | 0.07185 | 0.07185 | 0.0 | 1.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.80611 | 0.80611 | 0.80611 | 0.0 | 17.40 Other | | 0.1157 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1775 ave 1775 max 1775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10263 ave 10263 max 10263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10263 Ave neighs/atom = 2.56575 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.804660476658, Press = 147.0312807623 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.744 | 4.744 | 4.744 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 275.76248 0.33249762 0 142.87725 41.808565 3664198.4 18000 271.40479 0.3453984 0 140.63761 34.71695 4342539.4 Loop time of 4.18316 on 1 procs for 1000 steps with 4000 atoms Performance: 20.654 ns/day, 1.162 hours/ns, 239.054 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0019 | 3.0019 | 3.0019 | 0.0 | 71.76 Neigh | 0.31589 | 0.31589 | 0.31589 | 0.0 | 7.55 Comm | 0.039234 | 0.039234 | 0.039234 | 0.0 | 0.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.68654 | 0.68654 | 0.68654 | 0.0 | 16.41 Other | | 0.1396 | | | 3.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1660 ave 1660 max 1660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8558 ave 8558 max 8558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8558 Ave neighs/atom = 2.1395 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.870967879951, Press = 138.720276269796 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.744 | 4.744 | 4.744 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 271.40479 0.3453984 0 140.63761 34.71695 4342539.4 19000 269.49609 0.23587897 0 139.54146 29.088741 5136899.8 Loop time of 3.85705 on 1 procs for 1000 steps with 4000 atoms Performance: 22.401 ns/day, 1.071 hours/ns, 259.266 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8068 | 2.8068 | 2.8068 | 0.0 | 72.77 Neigh | 0.20635 | 0.20635 | 0.20635 | 0.0 | 5.35 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 2.87 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.65018 | 0.65018 | 0.65018 | 0.0 | 16.86 Other | | 0.0831 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1584 ave 1584 max 1584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7106 ave 7106 max 7106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7106 Ave neighs/atom = 1.7765 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.746597097901, Press = 131.142743461441 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.761 | 4.761 | 4.761 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 269.49609 0.23587897 0 139.54146 29.088741 5136899.8 20000 270.65842 0.14536214 0 140.05177 24.685676 6071589 Loop time of 3.64756 on 1 procs for 1000 steps with 4000 atoms Performance: 23.687 ns/day, 1.013 hours/ns, 274.156 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3706 | 2.3706 | 2.3706 | 0.0 | 64.99 Neigh | 0.21504 | 0.21504 | 0.21504 | 0.0 | 5.90 Comm | 0.046547 | 0.046547 | 0.046547 | 0.0 | 1.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.93119 | 0.93119 | 0.93119 | 0.0 | 25.53 Other | | 0.08415 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6102 Ave neighs/atom = 1.5255 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.654239473519, Press = 124.243367672997 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.797 | 4.797 | 4.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 270.65842 0.14536214 0 140.05177 24.685676 6071589 21000 272.88315 0.15083463 0 141.20722 21.053543 7175482.9 Loop time of 3.15416 on 1 procs for 1000 steps with 4000 atoms Performance: 27.392 ns/day, 0.876 hours/ns, 317.041 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2052 | 2.2052 | 2.2052 | 0.0 | 69.91 Neigh | 0.23418 | 0.23418 | 0.23418 | 0.0 | 7.42 Comm | 0.037514 | 0.037514 | 0.037514 | 0.0 | 1.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.65817 | 0.65817 | 0.65817 | 0.0 | 20.87 Other | | 0.0191 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1393 ave 1393 max 1393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5171 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5171 Ave neighs/atom = 1.29275 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.657892342834, Press = 117.9490467477 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.859 | 4.859 | 4.859 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 272.88315 0.15083463 0 141.20722 21.053543 7175482.9 22000 272.97782 0.14026193 0 141.24559 17.829183 8476021 Loop time of 2.9956 on 1 procs for 1000 steps with 4000 atoms Performance: 28.842 ns/day, 0.832 hours/ns, 333.823 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9363 | 1.9363 | 1.9363 | 0.0 | 64.64 Neigh | 0.21203 | 0.21203 | 0.21203 | 0.0 | 7.08 Comm | 0.061251 | 0.061251 | 0.061251 | 0.0 | 2.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.62259 | 0.62259 | 0.62259 | 0.0 | 20.78 Other | | 0.1634 | | | 5.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4283 Ave neighs/atom = 1.07075 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 272.683845023674, Press = 112.185876104363 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 272.97782 0.14026193 0 141.24559 17.829183 8476021 23000 275.56629 0.2222453 0 142.66558 15.249285 10007327 Loop time of 2.85272 on 1 procs for 1000 steps with 4000 atoms Performance: 30.287 ns/day, 0.792 hours/ns, 350.543 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8399 | 1.8399 | 1.8399 | 0.0 | 64.50 Neigh | 0.23782 | 0.23782 | 0.23782 | 0.0 | 8.34 Comm | 0.04464 | 0.04464 | 0.04464 | 0.0 | 1.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.67893 | 0.67893 | 0.67893 | 0.0 | 23.80 Other | | 0.05134 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1231 ave 1231 max 1231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3684 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3684 Ave neighs/atom = 0.921 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 272.723731769728, Press = 106.896552855964 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 275.56629 0.2222453 0 142.66558 15.249285 10007327 24000 277.37988 0.097371105 0 143.47817 12.998775 11804422 Loop time of 2.48844 on 1 procs for 1000 steps with 4000 atoms Performance: 34.721 ns/day, 0.691 hours/ns, 401.859 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 | 1.0065 | 1.0065 | 1.0065 | 0.0 | 40.45 Neigh | 0.22203 | 0.22203 | 0.22203 | 0.0 | 8.92 Comm | 0.063863 | 0.063863 | 0.063863 | 0.0 | 2.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.0764 | 1.0764 | 1.0764 | 0.0 | 43.26 Other | | 0.1196 | | | 4.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1149 ave 1149 max 1149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3182 ave 3182 max 3182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3182 Ave neighs/atom = 0.7955 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 272.713148078722, Press = 102.026806002354 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.011 | 5.011 | 5.011 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 277.37988 0.097371105 0 143.47817 12.998775 11804422 25000 272.72992 0.15887952 0 141.13606 10.844398 13919448 Loop time of 2.29869 on 1 procs for 1000 steps with 4000 atoms Performance: 37.587 ns/day, 0.639 hours/ns, 435.031 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3583 | 1.3583 | 1.3583 | 0.0 | 59.09 Neigh | 0.16086 | 0.16086 | 0.16086 | 0.0 | 7.00 Comm | 0.054732 | 0.054732 | 0.054732 | 0.0 | 2.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.68055 | 0.94249 | 0.94249 | 0.0 | 37.65 Other | | 0.1058 | | | 4.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1041 ave 1041 max 1041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2690 ave 2690 max 2690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2690 Ave neighs/atom = 0.6725 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 312.078005239921, Press = 111.918188359473 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 310.94065 0.11754209 0 160.84628 12.442597 13818130 26000 312.93893 0.12726495 0 161.88894 10.625133 16285851 Loop time of 2.32567 on 1 procs for 1000 steps with 4000 atoms Performance: 37.151 ns/day, 0.646 hours/ns, 429.983 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2502 | 1.2502 | 1.2502 | 0.0 | 53.76 Neigh | 0.21073 | 0.21073 | 0.21073 | 0.0 | 9.06 Comm | 0.098061 | 0.098061 | 0.098061 | 0.0 | 4.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.64551 | 0.64551 | 0.64551 | 0.0 | 27.76 Other | | 0.1212 | | | 5.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 995 ave 995 max 995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2230 ave 2230 max 2230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2230 Ave neighs/atom = 0.5575 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 312.114315802979, Press = 107.161095957628 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.169 | 5.169 | 5.169 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 312.93893 0.12726495 0 161.88894 10.625133 16285851 27000 311.95345 0.099981976 0 161.35225 8.9889422 19187945 Loop time of 2.16357 on 1 procs for 1000 steps with 4000 atoms Performance: 39.934 ns/day, 0.601 hours/ns, 462.198 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.095 | 1.095 | 1.095 | 0.0 | 50.61 Neigh | 0.11565 | 0.11565 | 0.11565 | 0.0 | 5.35 Comm | 0.065885 | 0.065885 | 0.065885 | 0.0 | 3.05 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.84591 | 0.84591 | 0.84591 | 0.0 | 39.10 Other | | 0.04112 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 950 ave 950 max 950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1871 ave 1871 max 1871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1871 Ave neighs/atom = 0.46775 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 312.170798727318, Press = 102.755841353652 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.279 | 5.279 | 5.279 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 311.95345 0.099981976 0 161.35225 8.9889422 19187945 28000 312.67764 0.033843971 0 161.66045 7.650216 22579248 Loop time of 2.11195 on 1 procs for 1000 steps with 4000 atoms Performance: 40.910 ns/day, 0.587 hours/ns, 473.497 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------ Pair | 0.95086 | 0.95086 | 0.95086 | 0.0 | 44.61 Neigh | 0.2568 | 0.2568 | 0.2568 | 0.0 | 12.05 Comm | 0.009903 | 0.009903 | 0.009903 | 0.0 | 0.46 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.81723 | 0.81723 | 0.81723 | 0.0 | 38.34 Other | | 0.09689 | | | 4.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 929 ave 929 max 929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1557 ave 1557 max 1557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1557 Ave neighs/atom = 0.38925 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 292.801681035165, Press = 92.3181703112045 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.444 | 5.444 | 5.444 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 291.82336 0.060157391 0 150.90695 7.0972045 22723745 29000 294.6592 0.037348646 0 152.35002 6.0884969 26737614 Loop time of 1.96307 on 1 procs for 1000 steps with 4000 atoms Performance: 44.013 ns/day, 0.545 hours/ns, 509.407 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 | 0.93364 | 0.93364 | 0.93364 | 0.0 | 47.56 Neigh | 0.19004 | 0.19004 | 0.19004 | 0.0 | 9.68 Comm | 0.033526 | 0.033526 | 0.033526 | 0.0 | 1.71 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.72509 | 0.72509 | 0.72509 | 0.0 | 36.94 Other | | 0.08073 | | | 4.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 880 ave 880 max 880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1323 ave 1323 max 1323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1323 Ave neighs/atom = 0.33075 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 292.801578684107, Press = 88.760129193028 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.535 | 5.535 | 5.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 294.6592 0.037348646 0 152.35002 6.0884969 26737614 30000 293.72079 0.040356159 0 151.86796 5.1607285 31443222 Loop time of 2.01326 on 1 procs for 1000 steps with 4000 atoms Performance: 42.915 ns/day, 0.559 hours/ns, 496.706 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83158 | 0.83158 | 0.83158 | 0.0 | 41.31 Neigh | 0.25478 | 0.25478 | 0.25478 | 0.0 | 12.66 Comm | 0.0092297 | 0.0092297 | 0.0092297 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.87721 | 0.87721 | 0.87721 | 0.0 | 43.57 Other | | 0.04042 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 805 ave 805 max 805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1190 ave 1190 max 1190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1190 Ave neighs/atom = 0.2975 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 292.776297455856, Press = 85.4457709498395 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.734 | 5.734 | 5.734 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 293.72079 0.040356159 0 151.86796 5.1607285 31443222 31000 296.81052 0.035013572 0 153.45973 4.4352164 36972484 Loop time of 2.02877 on 1 procs for 1000 steps with 4000 atoms Performance: 42.587 ns/day, 0.564 hours/ns, 492.910 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 53.18 Neigh | 0.17586 | 0.17586 | 0.17586 | 0.0 | 8.67 Comm | 0.088796 | 0.088796 | 0.088796 | 0.0 | 4.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.61297 | 0.61297 | 0.61297 | 0.0 | 30.21 Other | | 0.07214 | | | 3.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1014 ave 1014 max 1014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014 Ave neighs/atom = 0.2535 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 292.789452102112, Press = 82.3541151158009 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.9 | 5.9 | 5.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 296.81052 0.035013572 0 153.45973 4.4352164 36972484 32000 283.85623 0.056208496 0 146.78471 3.6089917 43463573 Loop time of 2.13137 on 1 procs for 1000 steps with 4000 atoms Performance: 40.537 ns/day, 0.592 hours/ns, 469.181 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82811 | 0.82811 | 0.82811 | 0.0 | 38.85 Neigh | 0.29716 | 0.29716 | 0.29716 | 0.0 | 13.94 Comm | 0.0086331 | 0.0086331 | 0.0086331 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.98138 | 0.98138 | 0.98138 | 0.0 | 46.04 Other | | 0.01605 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 715 ave 715 max 715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853 ave 853 max 853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853 Ave neighs/atom = 0.21325 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 292.806065141749, Press = 79.464482012506 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.144 | 6.144 | 6.144 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 283.85623 0.056208496 0 146.78471 3.6089917 43463573 33000 282.98973 0.011579409 0 146.29217 3.0625326 51032023 Loop time of 2.00224 on 1 procs for 1000 steps with 4000 atoms Performance: 43.152 ns/day, 0.556 hours/ns, 499.440 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78125 | 0.78125 | 0.78125 | 0.0 | 39.02 Neigh | 0.15487 | 0.15487 | 0.15487 | 0.0 | 7.73 Comm | 0.076426 | 0.076426 | 0.076426 | 0.0 | 3.82 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.8375 | 0.8375 | 0.8375 | 0.0 | 41.83 Other | | 0.1522 | | | 7.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 667 ave 667 max 667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734 ave 734 max 734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734 Ave neighs/atom = 0.1835 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 292.750584583342, Press = 76.7582117600548 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.415 | 6.415 | 6.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 282.98973 0.011579409 0 146.29217 3.0625326 51032023 34000 293.11116 0.041167251 0 151.55365 2.7024311 59916004 Loop time of 1.77161 on 1 procs for 1000 steps with 4000 atoms Performance: 48.769 ns/day, 0.492 hours/ns, 564.460 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60392 | 0.60392 | 0.60392 | 0.0 | 34.09 Neigh | 0.26566 | 0.26566 | 0.26566 | 0.0 | 15.00 Comm | 0.040337 | 0.040337 | 0.040337 | 0.0 | 2.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.76565 | 0.76565 | 0.76565 | 0.0 | 43.22 Other | | 0.096 | | | 5.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618 Ave neighs/atom = 0.1545 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 292.745373028041, Press = 74.2209817620901 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.716 | 6.716 | 6.716 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 293.11116 0.041167251 0 151.55365 2.7024311 59916004 35000 294.67832 0.062803232 0 152.38536 2.3154044 70313763 Loop time of 1.91962 on 1 procs for 1000 steps with 4000 atoms Performance: 45.009 ns/day, 0.533 hours/ns, 520.936 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6362 | 0.6362 | 0.6362 | 0.0 | 33.14 Neigh | 0.36155 | 0.36155 | 0.36155 | 0.0 | 18.83 Comm | 0.040028 | 0.040028 | 0.040028 | 0.0 | 2.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.78993 | 0.78993 | 0.78993 | 0.0 | 41.15 Other | | 0.09189 | | | 4.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 595 ave 595 max 595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 541 ave 541 max 541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541 Ave neighs/atom = 0.13525 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 292.716390715677, Press = 71.8377395842116 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 294.67832 0.062803232 0 152.38536 2.3154044 70313763 36000 294.30211 0.068787991 0 152.19688 1.9705495 82510769 Loop time of 1.97379 on 1 procs for 1000 steps with 4000 atoms Performance: 43.774 ns/day, 0.548 hours/ns, 506.639 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67645 | 0.67645 | 0.67645 | 0.0 | 34.27 Neigh | 0.34367 | 0.34367 | 0.34367 | 0.0 | 17.41 Comm | 0.0077527 | 0.0077527 | 0.0077527 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.80918 | 0.80918 | 0.80918 | 0.0 | 41.00 Other | | 0.1367 | | | 6.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 461 ave 461 max 461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461 Ave neighs/atom = 0.11525 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 292.71119329758, Press = 69.5961008834077 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.409 | 7.409 | 7.409 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 294.30211 0.068787991 0 152.19688 1.9705495 82510769 37000 297.6767 0.022420881 0 153.89487 1.6981289 96817033 Loop time of 1.80253 on 1 procs for 1000 steps with 4000 atoms Performance: 47.933 ns/day, 0.501 hours/ns, 554.776 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 | 0.37917 | 0.37917 | 0.37917 | 0.0 | 21.04 Neigh | 0.43258 | 0.43258 | 0.43258 | 0.0 | 24.00 Comm | 0.0078661 | 0.0078661 | 0.0078661 | 0.0 | 0.44 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.94356 | 0.94356 | 0.94356 | 0.0 | 52.35 Other | | 0.0393 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 551 ave 551 max 551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 425 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425 Ave neighs/atom = 0.10625 Neighbor list builds = 45 Dangerous builds = 0 flag: Temp = 292.738577848363, Press = 67.4845447316441 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.91 | 7.91 | 7.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 297.6767 0.022420881 0 153.89487 1.6981289 96817033 38000 292.922 0.0087191758 0 151.42342 1.4248994 1.1352078e+08 Loop time of 1.87835 on 1 procs for 1000 steps with 4000 atoms Performance: 45.998 ns/day, 0.522 hours/ns, 532.384 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58543 | 0.58543 | 0.58543 | 0.0 | 31.17 Neigh | 0.36835 | 0.36835 | 0.36835 | 0.0 | 19.61 Comm | 0.0076671 | 0.0076671 | 0.0076671 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.82474 | 0.82474 | 0.82474 | 0.0 | 43.91 Other | | 0.09212 | | | 4.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 507 ave 507 max 507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342 ave 342 max 342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342 Ave neighs/atom = 0.0855 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 292.71949280028, Press = 65.4922450750399 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.465 | 8.465 | 8.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 292.922 0.0087191758 0 151.42342 1.4248994 1.1352078e+08 39000 286.15403 0.0078502477 0 147.92411 1.1875011 1.3307004e+08 Loop time of 1.77296 on 1 procs for 1000 steps with 4000 atoms Performance: 48.732 ns/day, 0.492 hours/ns, 564.029 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 | 0.46408 | 0.46408 | 0.46408 | 0.0 | 26.18 Neigh | 0.48888 | 0.48888 | 0.48888 | 0.0 | 27.57 Comm | 0.035403 | 0.035403 | 0.035403 | 0.0 | 2.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.71458 | 0.71458 | 0.71458 | 0.0 | 40.30 Other | | 0.06998 | | | 3.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 483 ave 483 max 483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 273 ave 273 max 273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273 Ave neighs/atom = 0.06825 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 292.706023100548, Press = 63.6101822845372 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.078 | 9.078 | 9.078 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 286.15403 0.0078502477 0 147.92411 1.1875011 1.3307004e+08 40000 292.78036 0.002778364 0 151.34426 1.0372558 1.5585527e+08 Loop time of 1.89996 on 1 procs for 1000 steps with 4000 atoms Performance: 45.475 ns/day, 0.528 hours/ns, 526.327 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61059 | 0.61059 | 0.61059 | 0.0 | 32.14 Neigh | 0.45995 | 0.45995 | 0.45995 | 0.0 | 24.21 Comm | 0.0094428 | 0.0094428 | 0.0094428 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.77312 | 0.77312 | 0.77312 | 0.0 | 40.69 Other | | 0.04682 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 446 ave 446 max 446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229 ave 229 max 229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229 Ave neighs/atom = 0.05725 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 292.670488848675, Press = 61.8297859400513 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.894 | 9.894 | 9.894 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 292.78036 0.002778364 0 151.34426 1.0372558 1.5585527e+08 41000 293.28925 0.0021063895 0 151.60664 0.88674357 1.8262375e+08 Loop time of 1.7567 on 1 procs for 1000 steps with 4000 atoms Performance: 49.183 ns/day, 0.488 hours/ns, 569.250 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 | 0.5495 | 0.5495 | 0.5495 | 0.0 | 31.28 Neigh | 0.55591 | 0.55591 | 0.55591 | 0.0 | 31.65 Comm | 0.0072334 | 0.0072334 | 0.0072334 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56351 | 0.56351 | 0.56351 | 0.0 | 32.08 Other | | 0.08051 | | | 4.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183 ave 183 max 183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183 Ave neighs/atom = 0.04575 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 292.676382000081, Press = 60.1436196077554 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 293.28925 0.0021063895 0 151.60664 0.88674357 1.8262375e+08 42000 297.82171 0.00022829556 0 153.94764 0.76852866 2.1396174e+08 Loop time of 1.93799 on 1 procs for 1000 steps with 4000 atoms Performance: 44.582 ns/day, 0.538 hours/ns, 515.997 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 | 0.61204 | 0.61204 | 0.61204 | 0.0 | 31.58 Neigh | 0.60977 | 0.60977 | 0.60977 | 0.0 | 31.46 Comm | 0.048243 | 0.048243 | 0.048243 | 0.0 | 2.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.6114 | 0.6114 | 0.6114 | 0.0 | 31.55 Other | | 0.05651 | | | 2.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161 ave 161 max 161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161 Ave neighs/atom = 0.04025 Neighbor list builds = 55 Dangerous builds = 0 flag: Temp = 292.701826728939, Press = 58.5446182779445 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 297.82171 0.00022829556 0 153.94764 0.76852866 2.1396174e+08 43000 296.71696 -1.4616174e-05 0 153.37634 0.65375238 2.5059102e+08 Loop time of 2.01187 on 1 procs for 1000 steps with 4000 atoms Performance: 42.945 ns/day, 0.559 hours/ns, 497.050 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 | 0.60327 | 0.60327 | 0.60327 | 0.0 | 29.99 Neigh | 0.90807 | 0.90807 | 0.90807 | 0.0 | 45.14 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 1.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43507 | 0.43507 | 0.43507 | 0.0 | 21.63 Other | | 0.03838 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132 Ave neighs/atom = 0.033 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 292.717041291713, Press = 57.0263814797652 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 296.71696 -1.4616174e-05 0 153.37634 0.65375238 2.5059102e+08 44000 289.08946 0.024722166 0 149.45834 0.54422097 2.9339574e+08 Loop time of 2.18382 on 1 procs for 1000 steps with 4000 atoms Performance: 39.564 ns/day, 0.607 hours/ns, 457.913 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41944 | 0.41944 | 0.41944 | 0.0 | 19.21 Neigh | 0.98717 | 0.98717 | 0.98717 | 0.0 | 45.20 Comm | 0.058671 | 0.058671 | 0.058671 | 0.0 | 2.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.70415 | 0.70415 | 0.70415 | 0.0 | 32.24 Other | | 0.01436 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 365 ave 365 max 365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117 Ave neighs/atom = 0.02925 Neighbor list builds = 60 Dangerous builds = 0 flag: Temp = 292.724770628773, Press = 55.5831777441125 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.13 | 14.13 | 14.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 289.08946 0.024722166 0 149.45834 0.54422097 2.9339574e+08 45000 291.13731 0.00 139.33449 0.43215965 3.4438425e+08 Loop time of 2.28755 on 1 procs for 1000 steps with 4000 atoms Performance: 37.770 ns/day, 0.635 hours/ns, 437.150 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36117 | 0.36117 | 0.36117 | 0.0 | 15.79 Neigh | 0.75214 | 0.75214 | 0.75214 | 0.0 | 32.88 Comm | 0.03966 | 0.03966 | 0.03966 | 0.0 | 1.73 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 1.0075 | 1.0075 | 1.0075 | 0.0 | 44.04 Other | | 0.127 | | | 5.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 359 ave 359 max 359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117 Ave neighs/atom = 0.02925 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 272.877257953344, Press = 50.489008908898 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.16 | 16.16 | 16.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 269.54985 0.0011185233 0 139.33449 0.43215965 3.4438425e+08 46000 273.91227 7.5072597e-05 0 141.58843 0.37532836 4.0293734e+08 Loop time of 2.73661 on 1 procs for 1000 steps with 4000 atoms Performance: 31.572 ns/day, 0.760 hours/ns, 365.416 timesteps/s 19.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54676 | 0.54676 | 0.54676 | 0.0 | 19.98 Neigh | 0.98118 | 0.98118 | 0.98118 | 0.0 | 35.85 Comm | 0.039629 | 0.039629 | 0.039629 | 0.0 | 1.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.0945 | 1.0945 | 1.0945 | 0.0 | 40.00 Other | | 0.07448 | | | 2.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 335 ave 335 max 335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93 Ave neighs/atom = 0.02325 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 272.88326836683, Press = 49.2704214457031 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.67 | 17.67 | 17.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 273.91227 7.5072597e-05 0 141.58843 0.37532836 4.0293734e+08 47000 273.70083 0.0005482623 0 141.4796 0.32063505 4.7131109e+08 Loop time of 2.84546 on 1 procs for 1000 steps with 4000 atoms Performance: 30.364 ns/day, 0.790 hours/ns, 351.437 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49402 | 0.49402 | 0.49402 | 0.0 | 17.36 Neigh | 1.197 | 1.197 | 1.197 | 0.0 | 42.07 Comm | 0.087766 | 0.087766 | 0.087766 | 0.0 | 3.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.99581 | 0.99581 | 0.99581 | 0.0 | 35.00 Other | | 0.07082 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75 ave 75 max 75 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75 Ave neighs/atom = 0.01875 Neighbor list builds = 69 Dangerous builds = 0 flag: Temp = 272.883806116224, Press = 48.1083203624834 Setting up Verlet run ... Unit style : metal Cual Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.87 | 19.87 | 19.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 292.80375 0.00023685786 0 151.35381 0.34395254 4.7002075e+08 48000 294.16867 0.0076501208 0 152.06677 0.29550488 5.4969907e+08 Loop time of 3.21505 on 1 procs for 1000 steps with 4000 atoms Performance: 26.874 ns/day, 0.893 hours/ns, 311.037 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29934 | 0.29934 | 0.29934 | 0.0 | 9.31 Neigh | 1.6878 | 1.6878 | 1.6878 | 0.0 | 52.50 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 3.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.0394 | 1.0394 | 1.0394 | 0.0 | 32.33 Other | | 0.07803 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63 Ave neighs/atom = 0.01575 Neighbor list builds = 73 Dangerous builds = 0 flag: Temp = 292.754864054737, Press = 50.4626326302765 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.3 | 22.3 | 22.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 294.16867 0.0076501208 0 152.06677 0.29550488 5.4969907e+08 49000 295.65911 0.00082305442 0 152.83036 0.25398623 6.4272619e+08 Loop time of 3.40864 on 1 procs for 1000 steps with 4000 atoms Performance: 25.347 ns/day, 0.947 hours/ns, 293.372 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58797 | 0.58797 | 0.58797 | 0.0 | 17.25 Neigh | 1.5197 | 1.5197 | 1.5197 | 0.0 | 44.58 Comm | 0.18366 | 0.18366 | 0.18366 | 0.0 | 5.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.0718 | 1.0718 | 1.0718 | 0.0 | 31.44 Other | | 0.04556 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 291 ave 291 max 291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65 ave 65 max 65 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65 Ave neighs/atom = 0.01625 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 292.758152566624, Press = 49.3245286594783 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.33 | 25.33 | 25.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 295.65911 0.00082305442 0 152.83036 0.25398623 6.4272619e+08 50000 293.78179 0.034047619 0 151.89318 0.21590201 7.515376e+08 Loop time of 3.80743 on 1 procs for 1000 steps with 4000 atoms Performance: 22.693 ns/day, 1.058 hours/ns, 262.645 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45072 | 0.45072 | 0.45072 | 0.0 | 11.84 Neigh | 2.3406 | 2.3406 | 2.3406 | 0.0 | 61.47 Comm | 0.16134 | 0.16134 | 0.16134 | 0.0 | 4.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.78529 | 0.78529 | 0.78529 | 0.0 | 20.63 Other | | 0.06947 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54 Ave neighs/atom = 0.0135 Neighbor list builds = 78 Dangerous builds = 0 flag: Temp = 292.782043134356, Press = 48.2360376672462 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.69 | 28.69 | 28.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 293.78179 0.034047619 0 151.89318 0.21590201 7.515376e+08 51000 297.1032 0.00092952981 0 153.57694 0.18678055 8.78254e+08 Loop time of 4.08801 on 1 procs for 1000 steps with 4000 atoms Performance: 21.135 ns/day, 1.136 hours/ns, 244.618 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26471 | 0.26471 | 0.26471 | 0.0 | 6.48 Neigh | 2.8747 | 2.8747 | 2.8747 | 0.0 | 70.32 Comm | 0.0075359 | 0.0075359 | 0.0075359 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.92799 | 0.92799 | 0.92799 | 0.0 | 22.70 Other | | 0.01301 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 0.009 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 292.786025764455, Press = 47.1940242042497 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.39 | 32.39 | 32.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 297.1032 0.00092952981 0 153.57694 0.18678055 8.78254e+08 52000 291.0958 0.00080405621 0 150.47152 0.1566048 1.0263013e+09 Loop time of 4.47131 on 1 procs for 1000 steps with 4000 atoms Performance: 19.323 ns/day, 1.242 hours/ns, 223.648 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36812 | 0.36812 | 0.36812 | 0.0 | 8.23 Neigh | 3.0751 | 3.0751 | 3.0751 | 0.0 | 68.77 Comm | 0.055735 | 0.055735 | 0.055735 | 0.0 | 1.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.9275 | 0.9275 | 0.9275 | 0.0 | 20.74 Other | | 0.04487 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 268 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30 Ave neighs/atom = 0.0075 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 292.792164969329, Press = 46.1956488578823 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 36.92 | 36.92 | 36.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 291.0958 0.00080405621 0 150.47152 0.1566048 1.0263013e+09 53000 291.24921 0.0077614689 0 150.55777 0.13418466 1.1985441e+09 Loop time of 5.20761 on 1 procs for 1000 steps with 4000 atoms Performance: 16.591 ns/day, 1.447 hours/ns, 192.027 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41562 | 0.41562 | 0.41562 | 0.0 | 7.98 Neigh | 3.9006 | 3.9006 | 3.9006 | 0.0 | 74.90 Comm | 0.055726 | 0.055726 | 0.055726 | 0.0 | 1.07 Out| 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.67987 | 0.67987 | 0.67987 | 0.0 | 13.06 Other | | 0.01308 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 231 ave 231 max 231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29 ave 29 max 29 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29 Ave neighs/atom = 0.00725 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 272.88431829605, Press = 42.1331506674317 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.45 | 42.45 | 42.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 276.82658 0.0046198341 0 143.09941 0.12723245 1.2013951e+09 54000 274.16051 -1.3047488e-05 0 141.71666 0.10787946 1.403141e+09 Loop time of 5.85656 on 1 procs for 1000 steps with 4000 atoms Performance: 14.753 ns/day, 1.627 hours/ns, 170.749 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37953 | 0.37953 | 0.37953 | 0.0 | 6.48 Neigh | 4.544 | 4.544 | 4.544 | 0.0 | 77.59 Comm | 0.087695 | 0.087695 | 0.087695 | 0.0 | 1.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.78409 | 0.78409 | 0.78409 | 0.0 | 13.39 Other | | 0.06125 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 212 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23 ave 23 max 23 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23 Ave neighs/atom = 0.00575 Neighbor list builds = 91 Dangerous builds = 2 flag: Temp = 272.886040923394, Press = 41.2774072943486 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 48.57 | 48.57 | 48.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 274.16051 -1.3047488e-05 0 141.71666 0.10787946 1.403141e+09 55000 273.26696 -4.9862846e-06 0 141.25478 0.0920441 1.6391785e+09 Loop time of 7.30057 on 1 procs for 1000 steps with 4000 atoms Performance: 11.835 ns/day, 2.028 hours/ns, 136.976 timesteps/s 19.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25206 | 0.25206 | 0.25206 | 0.0 | 3.45 Neigh | 5.6431 | 5.6431 | 5.6431 | 0.0 | 77.30 Comm | 0.15623 | 0.15623 | 0.15623 | 0.0 | 2.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.1485 | 1.1485 | 1.1485 | 0.0 | 15.73 Other | | 0.1006 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 197 ave 197 max 197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 0.0045 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.910704835331, Press = 40.4555000346173 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 55.96 | 55.96 | 55.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 273.26696 -4.9862846e-06 0 141.25478 0.0920441 1.6391785e+09 56000 266.92383 -1.3324742e-06 0 137.97595 0.077004519 1.9138428e+09 Loop time of 7.5911 on 1 procs for 1000 steps with 4000 atoms Performance: 11.382 ns/day, 2.109 hours/ns, 131.733 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61544 | 0.61544 | 0.61544 | 0.0 | 8.11 Neigh | 5.9621 | 5.9621 | 5.9621 | 0.0 | 78.54 Comm | 0.13692 | 0.13692 | 0.13692 | 0.0 | 1.80 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.83214 | 0.83214 | 0.83214 | 0.0 | 10.96 Other | | 0.04448 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 189 ave 189 max 189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.916672262123, Press = 39.6654749193685 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 65.58 | 65.58 | 65.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 266.92383 -1.3324742e-06 0 137.97595 0.077004519 1.9138428e+09 57000 271.65399 -1.7617164e-06 0 140.42102 0.067175698 2.2327444e+09 Loop time of 8.13006 on 1 procs for 1000 steps with 4000 atoms Performance: 10.627 ns/day, 2.258 hours/ns, 123.000 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27905 | 0.27905 | 0.27905 | 0.0 | 3.43 Neigh | 7.1271 | 7.1271 | 7.1271 | 0.0 | 87.66 Comm | 0.17438 | 0.17438 | 0.17438 | 0.0 | 2.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.5367 | 0.5367 | 0.5367 | 0.0 | 6.60 Other | | 0.01277 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.904329571928, Press = 38.9055381324876 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 75.52 | 75.52 | 75.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 271.65399 -1.7617164e-06 0 140.42102 0.067175698 2.2327444e+09 58000 274.25349 -1.6673697e-05 0 141.76472 0.058120561 2.6052977e+09 Loop time of 8.77954 on 1 procs for 1000 steps with 4000 atoms Performance: 9.841 ns/day, 2.439 hours/ns, 113.901 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32754 | 0.32754 | 0.32754 | 0.0 | 3.73 Neigh | 7.2659 | 7.2659 | 7.2659 | 0.0 | 82.76 Comm | 0.27671 | 0.27671 | 0.27671 | 0.0 | 3.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.87277 | 0.87277 | 0.87277 | 0.0 | 9.94 Other | | 0.0366 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.90044130475, Press = 38.1740301608081 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 86.49 | 86.49 | 86.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 274.25349 -1.6673697e-05 0 141.76472 0.058120561 2.6052977e+09 59000 272.66377 -8.5643122e-06 0 140.94298 0.049522975 3.0398753e+09 Loop time of 10.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 8.059 ns/day, 2.978 hours/ns, 93.272 timesteps/s 18.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39935 | 0.39935 | 0.39935 | 0.0 | 3.72 Neigh | 9.0652 | 9.0652 | 9.0652 | 0.0 | 84.55 Comm | 0.31178 | 0.31178 | 0.31178 | 0.0 | 2.91 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.83631 | 0.83631 | 0.83631 | 0.0 | 7.80 Other | | 0.1086 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 163 ave 163 max 163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.902629690197, Press = 37.4694010857823 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 100.5 | 100.5 | 100.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 272.66377 -8.5643122e-06 0 140.94298 0.049522975 3.0398753e+09 60000 275.49358 0 0 142.40575 0.04290276 3.5453686e+09 Loop time of 11.3616 on 1 procs for 1000 steps with 4000 atoms Performance: 7.605 ns/day, 3.156 hours/ns, 88.016 timesteps/s 19.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43431 | 0.43431 | 0.43431 | 0.0 | 3.82 Neigh | 9.9291 | 9.9291 | 9.9291 | 0.0 | 87.39 Comm | 0.26759 | 0.26759 | 0.26759 | 0.0 | 2.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.68597 | 0.68597 | 0.68597 | 0.0 | 6.04 Other | | 0.04454 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 147 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.893525305402, Press = 36.7902075948068 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 113.8 | 113.8 | 113.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 275.49358 0 0 142.40575 0.04290276 3.5453686e+09 61000 273.49916 -6.3242569e-08 0 141.37481 0.036513231 4.1356224e+09 Loop time of 12.4561 on 1 procs for 1000 steps with 4000 atoms Performance: 6.936 ns/day, 3.460 hours/ns, 80.282 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32529 | 0.32529 | 0.32529 | 0.0 | 2.61 Neigh | 10.522 | 10.522 | 10.522 | 0.0 | 84.47 Comm | 0.33482 | 0.33482 | 0.33482 | 0.0 | 2.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.2292 | 1.2292 | 1.2292 | 0.0 | 9.87 Other | | 0.04466 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.901268392429, Press = 36.1351135765973 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 131.9 | 131.9 | 131.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 273.49916 -6.3242569e-08 0 141.37481 0.036513231 4.1356224e+09 62000 270.73745 -3.1949023e-06 0 139.94725 0.031018089 4.8191273e+09 Loop time of 14.1711 on 1 procs for 1000 steps with 4000 atoms Performance: 6.097 ns/day, 3.936 hours/ns, 70.566 timesteps/s 19.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44586 | 0.44586 | 0.44586 | 0.0 | 3.15 Neigh | 12.453 | 12.453 | 12.453 | 0.0 | 87.87 Comm | 0.41884 | 0.41884 | 0.41884 | 0.0 | 2.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.81698 | 0.81698 | 0.81698 | 0.0 | 5.77 Other | | 0.03662 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.87434993135, Press = 35.5028625688195 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 153.1 | 153.1 | 153.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 270.73745 -3.1949023e-06 0 139.94725 0.031018089 4.8191273e+09 63000 273.38443 -3.9489967e-06 0 141.3155 0.026870516 5.617368e+09 Loop time of 15.6451 on 1 procs for 1000 steps with 4000 atoms Performance: 5.523 ns/day, 4.346 hours/ns, 63.918 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36985 | 0.36985 | 0.36985 | 0.0 | 2.36 Neigh | 13.937 | 13.937 | 13.937 | 0.0 | 89.08 Comm | 0.40507 | 0.40507 | 0.40507 | 0.0 | 2.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.89702 | 0.89702 | 0.89702 | 0.0 | 5.73 Other | | 0.03655 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 123 ave 123 max 123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.866505718717, Press = 34.8922956679969 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 178.1 | 178.1 | 178.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 273.38443 -3.9489967e-06 0 141.3155 0.026870516 5.617368e+09 64000 273.35275 -3.7544001e-07 0 141.29913 0.023046822 6.5485861e+09 Loop time of 17.8244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.847 ns/day, 4.951 hours/ns, 56.103 timesteps/s 19.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.421 | 0.421 | 0.421 | 0.0 | 2.36 Neigh | 15.88 | 15.88 | 15.88 | 0.0 | 89.09 Comm | 0.61879 | 0.61879 | 0.61879 | 0.0 | 3.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.86848 | 0.86848 | 0.86848 | 0.0 | 4.87 Other | | 0.0364 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost:Nghost: 121 ave 121 max 121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.656746749682, Press = 31.7790389178052 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 204.1 | 204.1 | 204.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 242.17381 -3.0519589e-07 0 125.18239 0.02047996 6.5287977e+09 65000 245.3568 -5.4791661e-06 0 126.8277 0.017813685 7.6046531e+09 Loop time of 20.4739 on 1 procs for 1000 steps with 4000 atoms Performance: 4.220 ns/day, 5.687 hours/ns, 48.843 timesteps/s 18.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66998 | 0.66998 | 0.66998 | 0.0 | 3.27 Neigh | 18.462 | 18.462 | 18.462 | 0.0 | 90.18 Comm | 0.64805 | 0.64805 | 0.64805 | 0.0 | 3.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.6573 | 0.6573 | 0.6573 | 0.0 | 3.21 Other | | 0.03609 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 114 ave 114 max 114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.637913850365, Press = 31.2505976980246 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 236.1 | 236.1 | 236.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 245.3568 -5.4791661e-06 0 126.8277 0.017813685 7.6046531e+09 66000 253.50356 0.00036087409 0 131.03922 0.015798706 8.8593677e+09 Loop time of 24.8973 on 1 procs for 1000 steps with 4000 atoms Performance: 3.470 ns/day, 6.916 hours/ns, 40.165 timesteps/s 17.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28958 | 0.28958 | 0.28958 | 0.0 | 1.16 Neigh | 22.898 | 22.898 | 22.898 | 0.0 | 91.97 Comm | 0.76557 | 0.76557 | 0.76557 | 0.0 | 3.07 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.89937 | 0.89937 | 0.89937 | 0.0 | 3.61 Other | | 0.04427 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 117 ave 117 max 117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.637959342671, Press = 30.7394095911819 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 275.2 | 275.2 | 275.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 253.50356 0.00036087409 0 131.03922 0.015798706 8.8593677e+09 67000 253.94668 0.00013345707 0 131.26805 0.013583991 1.0321734e+10 Loop time of 26.2324 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.287 hours/ns, 38.121 timesteps/s 19.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4061 | 0.4061 | 0.4061 | 0.0 | 1.55 Neigh | 24.126 | 24.126 | 24.126 | 0.0 | 91.97 Comm | 0.78645 | 0.786 0.82289 | 0.0 | 3.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.80112 | 0.80112 | 0.80112 | 0.0 | 3.07 Other | | 0.01254 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.858912101858, Press = 32.6460956008839 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 322.9 | 322.9 | 322.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 273.52076 -3.0272769e-07 0 141.38598 0.014579877 1.0357897e+10 68000 274.4825 -5.5780473e-08 0 141.88311 0.012562013 1.2063979e+10 Loop time of 29.5423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.925 ns/day, 8.206 hours/ns, 33.850 timesteps/s 19.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50129 | 0.50129 | 0.50129 | 0.0 | 1.70 Neigh | 27.235 | 27.235 | 27.235 | 0.0 | 92.19 Comm | 0.98448 | 0.98448 | 0.98448 | 0.0 | 3.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.77669 | 0.77669 | 0.77669 | 0.0 | 2.63 Other | | 0.04443 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.851517082288, Press = 32.1289381731259 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 371 | 371 | 371 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 274.4825 -5.5780473e-08 0 141.88311 0.012562013 1.2063979e+10 69000 275.80669 -4.0421745e-07 0 142.5676 0.010837262 1.4051424e+10 Loop time of 35.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.415 ns/day, 9.938 hours/ns, 27.951 timesteps/s 18.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38125 | 0.38125 | 0.38125 | 0.0 | 1.07 Neigh | 33.318 | 33.318 | 33.318 | 0.0 | 93.13 Comm | 1.2349 | 1.2349 | 1.2349 | 0.0 | 3.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.79858 | 0.79858 | 0.79858 | 0.0 | 2.23 Other | | 0.04476 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.85339636584, Press = 31.6278873814044 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 434.4 | 434.4 | 434.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 275.80669 -4.0421745e-07 0 142.5676 0.010837262 1.4051424e+10 70000 266.91724 3.8959862e-05 0 137.97258 0.0090039449 1.636741e+10 Loop time of 43.1548 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.987 hours/ns, 23.172 timesteps/s 16.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54981 | 0.54981 | 0.54981 | 0.0 | 1.27 Neigh | 40.582 | 40.582 | 40.582 | 0.0 | 94.04 Comm | 1.2206 | 1.2206 | 1.2206 | 0.0 | 2.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.70143 | 0.70143 | 0.70143 | 0.0 | 1.63 Other | | 0.1006 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.86079601621, Press = 31.14220488987 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 504.6 | 504.6 | 504.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 266.91724 3.8959862e-05 0 137.97258 0.0090039449 1.636741e+10 71000 264.62887 -3.6906314e-07 0 136.78966 0.007670188 1.9048744e+10 Loop time of 48.1337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.370 hours/ns, 20.775 timesteps/s 17.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47491 | 0.47491 | 0.47491 | 0.0 | 0.99 Neigh | 44.949 | 44.949 | 44.949 | 0.0 | 93.38 Comm | 1.5396 | 1.5396 | 1.5396 | 0.0 | 3.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.0297 | 1.0297 | 1.0297 | 0.0 | 2.14 Other | | 0.1407 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 76 ave 76 max 76 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.842783012856, Press = 30.6711957321312 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 578.9 | 578.9 | 578.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 264.62887 -3.6906314e-07 0 136.78966 0.007670188 1.9048744e+10 72000 274.4558 0 0 141.86931 0.0068348896 2.2170528e+10 Loop time of 55.2955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.360 hours/ns, 18.085 timesteps/s 17.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62108 | 0.62108 | 0.62108 | 0.0 | 1.12 Neigh | 52.169 | 52.169 | 52.169 | 0.0 | 94.35 Comm | 1.6546 | 1.6546 | 1.6546 | 0.0 | 2.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.77387 | 0.77387 | 0.77387 | 0.0 | 1.40 Other | | 0.0766 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 69 ave 69 max 69 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.840700524078, Press = 30.2142081777504 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 674.5 | 674.5 | 674.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 274.4558 0 0 141.86931 0.0068348896 2.2170528e+10 73000 271.74019 0 0 140.46558 0.005813405 2.5808243e+10 Loop time of 65.9805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.328 hours/ns, 15.156 timesteps/s 17.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31613 | 0.31613 | 0.31613 | 0.0 | 0.48 Neigh | 63.154 | 63.154 | 63.154 | 0.0 | 95.72 Comm | 1.8644 | 1.8644 | 1.8644 | 0.0 | 2.83 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.57719 | 0.57719 | 0.57719 | 0.0 | 0.87 Other | | 0.0685 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 66 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.842012188273, Press = 29.7706266098128 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 788 | 788 | 788 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 271.74019 0 0 140.46558 0.005813405 2.5808243e+10 74000 270.87903 0 0 140.02044 0.0049787488 3.0039335e+10 Loop time of 75.8495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.069 hours/ns, 13.184 timesteps/s 17.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44969 | 0.44969 | 0.44969 | 0.0 | 0.59 Neigh | 72.059 | 72.059 | 72.059 | 0.0 | 95.00 Comm | 2.4528 | 2.4528 | 2.4528 | 0.0 | 3.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.82713 | 0.82713 | 0.82713 | 0.0 | 1.09 Other | | 0.06098 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.847614610906, Press = 29.339871107156 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 904.9 | 904.9 | 904.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 270.87903 0 0 140.02044 0.0049787488 3.0039335e+10 75000 277.12106 0 0 143.24701 0.0043772362 3.4954628e+10 Loop time of 94.5264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.257 hours/ns, 10.579 timesteps/s 16.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7013 | 0.7013 | 0.7013 | 0.0 | 0.74 Neigh | 90.515 | 90.515 | 90.515 | 0.0 | 95.76 Comm | 2.4933 | 2.4933 | 2.4933 | 0.0 | 2.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.80416 | 0.80416 | 0.80416 | 0.0 | 0.85 Other | | 0.01283 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 67 ave 67 max 67 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.849224290739, Press = 28.9213943942203 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1052 | 1052 | 1052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 277.12106 0 0 143.24701 0.0043772362 3.4954628e+10 76000 267.55547 0 0 138.30245 0.0036320048 4.067266e+10 Loop time of 559.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.511 hours/ns, 1.786 timesteps/s 17.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5937 | 2.5937 | 2.5937 | 0.0 | 0.46 Neigh | 533.46 | 533.46 | 533.46 | 0.0 | 95.29 Comm | 19.942 | 19.942 | 19.942 | 0.0 | 3.56 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 3.6556 | 3.6556 | 3.6556 | 0.0 | 0.65 Other | | 0.1864 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.850643927913, Press = 28.514679976075 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1220 | 1220 | 1220 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 267.55547 0 0 138.30245 0.0036320048 4.067266e+10 77000 273.4067 0 0 141.32702 0.0031923354 4.7286349e+10 Loop time of 765.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.726 hours/ns, 1.306 timesteps/s 17.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9621 | 2.9621 | 2.9621 | 0.0 | 0.39 Neigh | 732.07 | 732.07 | 732.07 | 0.0 | 95.59 Comm | 22.732 | 22.732 | 22.732 | 0.0 | 2.97 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 6.1129 | 6.1129 | 6.1129 | 0.0 | 0.80 Other | | 1.935 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.834562801578, Press = 28.1192395119256 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1428 | 1428 | 1428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 273.4067 0 0 141.32702 0.0031923354 4.7286349e+10 78000 273.0746 0 0 141.15535 0.0027409149 5.5007372e+10 Loop time of 849.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.102 ns/day, 235.896 hours/ns, 1.178 timesteps/s 18.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4768 | 2.4768 | 2.4768 | 0.0 | 0.29 Neigh | 815.1 | 815.1 | 815.1 | 0.0 | 95.98 Comm | 27.023 | 27.023 | 27.023 | 0.0 | 3.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 4.2522 | 4.2522 | 4.2522 | 0.0 | 0.50 Other | | 0.3711 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.836614675356, Press = 27.7346118427373 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1659 | 1659 | 1659 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 273.0746 0 0 141.15535 0.0027409149 5.5007372e+10 ERROR on proc 0: Failed to allocate 1876389736 bytes for array neigh:binhead (../memory.cpp:64)