LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 Created orthogonal box = (0 0 0) to (56.3443 56.3443 56.3443) 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.844 | 7.844 | 7.844 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -465.82667 0 -324.63234 843.11459 178875.02 1000 254.39205 -302.73788 0 -171.23975 1037.1084 235188.45 Loop time of 93.7272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.035 hours/ns, 10.669 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.961 | 92.961 | 92.961 | 0.0 | 99.18 Neigh | 0.49929 | 0.49929 | 0.49929 | 0.0 | 0.53 Comm | 0.062207 | 0.062207 | 0.062207 | 0.0 | 0.07 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1886 | 0.1886 | 0.1886 | 0.0 | 0.20 Other | | 0.01586 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10799 ave 10799 max 10799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 830107 ave 830107 max 830107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 830107 Ave neighs/atom = 207.527 Neighbor list builds = 12 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) = 7.848 | 7.848 | 7.848 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 254.39205 -302.73788 0 -171.23975 1037.1084 235188.45 2000 272.76219 -232.18998 0 -91.196119 470.60692 299181.87 Loop time of 71.9522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.987 hours/ns, 13.898 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.267 | 71.267 | 71.267 | 0.0 | 99.05 Neigh | 0.43573 | 0.43573 | 0.43573 | 0.0 | 0.61 Comm | 0.053047 | 0.053047 | 0.053047 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16961 | 0.16961 | 0.16961 | 0.0 | 0.24 Other | | 0.02715 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9509 ave 9509 max 9509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 641588 ave 641588 max 641588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 641588 Ave neighs/atom = 160.397 Neighbor list builds = 13 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) = 7.85 | 7.85 | 7.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 272.76219 -232.18998 0 -91.196119 470.60692 299181.87 3000 270.72977 -195.70089 0 -55.757614 285.84639 353005.49 Loop time of 60.3297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.758 hours/ns, 16.576 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdon: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.728 | 56.728 | 56.728 | 0.0 | 99.04 Neigh | 0.3236 | 0.3236 | 0.3236 | 0.0 | 0.56 Comm | 0.036156 | 0.036156 | 0.036156 | 0.0 | 0.06 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.30 Other | | 0.01496 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8962 ave 8962 max 8962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550587 ave 550587 max 550587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550587 Ave neighs/atom = 137.647 Neighbor list builds = 11 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) = 7.85 | 7.85 | 7.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 253.10232 -204.98921 0 -74.157753 214.91788 341334.14 4000 254.27438 -182.02566 0 -50.588351 138.96165 386409.46 Loop time of 49.0438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.762 ns/day, 13.623 hours/ns, 20.390 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.611 | 48.611 | 48.611 | 0.0 | 99.12 Neigh | 0.21627 | 0.21627 | 0.21627 | 0.0 | 0.44 Comm | 0.035027 | 0.035027 | 0.035027 | 0.0 | 0.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 0.34 Other | | 0.01502 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8545 ave 8545 max 8545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485001 ave 485001 max 485001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485001 Ave neighs/atom = 121.25 Neighbor list builds = 10 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) = 7.85 | 7.85 | 7.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 254.27438 -182.02566 0 -50.588351 138.96165 386409.46 5000 251.52948 -162.70051 0 -32.682077 132.12697 431884.77 Loop time of 49.8267 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.841 hours/ns, 20.070 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.312 | 49.312 | 49.312 | 0.0 | 98.97 Neigh | 0.24913 | 0.24913 | 0.24913 | 0.0 | 0.50 Comm | 0.090602 | 0.090602 | 0.090602 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.29 Other | | 0.03061 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431066 ave 431066 max 431066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431066 Ave neighs/atom = 107.766 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 252.227835094346, Press = 128.317436419277 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.852 | 7.852 | 7.852 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 251.52948 -162.70051 0 -32.682077 132.12697 431884.77 6000 257.33589 -144.92129 0 -11.901458 136.90424 485391.79 Loop time of 42.4746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.798 hours/ns, 23.544 timesteps/s 62.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.054 | 42.054 | 42.054 | 0.0 | 99.01 Neigh | 0.20209 | 0.20209 | 0.20209 | 0.0 | 0.48 Comm | 0.055367 | 0.055367 | 0.055367 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14859 | 0.14859 | 0.14859 | 0.0 | 0.35 Other | | 0.01444 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 384188 ave 384188 max 384188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384188 Ave neighs/atom = 96.047 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 252.930844523172, Press = 132.862898111845 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.852 | 7.852 | 7.852 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 257.33589 -144.92129 0 -11.901458 136.90424 485391.79 7000 251.27593 -130.4206 0 -0.53323241 115.31721 544031.51 Loop time of 37.2853 on 1 procs for 1000 steps with 4000 atoms Performance: 2.317 ns/day, 10.357 hours/ns, 26.820 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.716 | 36.716 | 36.716 | 0.0 | 98.47 Neigh | 0.22752 | 0.22752 | 0.22752 | 0.0 | 0.61 Comm | 0.045959 | 0.045959 | 0.045959 | 0.0 | 0.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21752 | 0.21752 | 0.21752 | 0.0 | 0.58 Other | | 0.07835 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7374 ave 7374 max 7374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342481 ave 342481 max 342481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342481 Ave neighs/atom = 85.6202 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 253.10428795655, Press = 124.095866479755 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.852 | 7.852 | 7.852 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 251.27593 -130.4206 0 -0.53323241 115.31721 544031.51 8000 253.01358 -117.83777 0 12.947812 106.69 613625.98 Loop time of 33.4089 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.280 hours/ns, 29.932 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.985 | 32.985 | 32.985 | 0.0 | 98.73 Neigh | 0.19473 | 0.19473 | 0.19473 | 0.0 | 0.58 Comm | 0.02946 | 0.02946 | 0.02946 | 0.0 | 0.09 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.47 Other | | 0.04281 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300885 ave 300885 max 300885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300885 Ave neighs/atom = 75.2212 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.098054750665, Press = 119.815232842947 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.855 | 7.855 | 7.855 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 253.01358 -117.83777 0 12.947812 106.69 613625.98 9000 251.17114 -105.54496 0 24.288241 103.7081 693154.66 Loop time of 28.5661 on 1 procs for 1000 steps with 4000 atoms Performance: 3.025 ns/day, 7.935 hours/ns, 35.007 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.177 | 28.177 | 28.177 | 0.0 | 98.64 Neigh | 0.2018 | 0.2018 | 0.2018 | 0.0 | 0.71 Comm | 0.028288 | 0.028288 | 0.028288 | 0.0 | 0.10 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.46 Other | | 0.0263 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6751 ave 6751 max 6751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267489 ave 267489 max 267489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267489 Ave neighs/atom = 66.8722 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.978031256758, Press = 115.602490830314 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.855 | 7.855 | 7.855 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 251.17114 -105.54496 0 24.288241 103.7081 693154.66 10000 253.92918 -94.462866 0 36.796001 95.867645 787262.6 Loop time of 24.4489 on 1 procs for 1000 steps with 4000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.902 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.057 | 24.057 | 24.057 | 0.0 | 98.40 Neigh | 0.1791 | 0.1791 | 0.1791 | 0.0 | 0.73 Comm | 0.06566 | 0.06566 | 0.06566 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13334 | 0.13334 | 0.13334 | 0.0 | 0.55 Other | | 0.01375 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6362 ave 6362 max 6362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233485 ave 233485 max 233485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233485 Ave neighs/atom = 58.3713 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.026835486698, Press = 112.068242031001 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.858 | 7.858 | 7.858 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 253.92918 -94.462866 0 36.796001 95.867645 787262.6 11000 249.3934 -83.65165 0 45.262622 89.733784 900848.16 Loop time of 21.9852 on 1 procs for 1000 steps with 4000 atoms Performance: 3.930 ns/day, 6.107 hours/ns, 45.485 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.504 | 21.504 | 21.504 | 0.0 | 97.81 Neigh | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.76 Comm | 0.054354 | 0.054354 | 0.054354 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24539 | 0.24539 | 0.24539 | 0.0 | 1.12 Other | | 0.01365 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204958 ave 204958 max 204958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204958 Ave neighs/atom = 51.2395 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.095592854848, Press = 109.144566638459 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.858 | 7.858 | 7.858 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 249.3934 -83.65165 0 45.262622 89.733784 900848.16 12000 250.06757 -74.550323 0 54.712435 78.006888 1029448 Loop time of 20.0558 on 1 procs for 1000 steps with 4000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.861 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.699 | 19.699 | 19.699 | 0.0 | 98.22 Neigh | 0.14302 | 0.14302 | 0.14302 | 0.0 | 0.71 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 0.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17662 | 0.17662 | 0.17662 | 0.0 | 0.88 Other | | 0.01323 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5786 ave 5786 max 5786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178496 ave 178496 max 178496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178496 Ave neighs/atom = 44.624 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.060929254368, Press = 105.365762727848 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 250.06757 -74.550323 0 54.712435 78.006888 1029448 13000 256.50648 -65.141248 0 67.449856 73.261333 1183709.7 Loop time of 17.8543 on 1 procs for 1000 steps with 4000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.009 timesteps/s 64.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.486 | 17.486 | 17.486 | 0.0 | 97.94 Neigh | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.83 Comm | 0.039815 | 0.039815 | 0.039815 | 0.0 | 0.22 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.93 Other | | 0.01389 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155756 ave 155756 max 155756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155756 Ave neighs/atom = 38.939 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.121863686631, Press = 102.011044239101 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 256.50648 -65.141248 0 67.449856 73.261333 1183709.7 14000 252.81776 -58.25975 0 72.424613 66.921843 1363639.3 Loop time of 16.7605 on 1 procs for 1000 steps with 4000 atoms Performance: 5.155 ns/day, 4.656 hours/ns, 59.664 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.322 | 16.322 | 16.322 | 0.0 | 97.39 Neigh | 0.20225 | 0.20225 | 0.20225 | 0.0 | 1.21 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 0.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19321 | 0.19321 | 0.19321 | 0.0 | 1.15 Other | | 0.01628 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5113 ave 5113 max 5113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133931 ave 133931 max 133931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133931 Ave neighs/atom = 33.4828 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 253.049303931275, Press = 98.4955863552857 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 252.81776 -58.25975 0 72.424613 66.921843 1363639.3 15000 252.90835 -51.119837 0 79.611351 63.972682 1579664.4 Loop time of 12.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 6.742 ns/day, 3.560 hours/ns, 78.038 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.385 | 12.385 | 12.385 | 0.0 | 96.65 Neigh | 0.18768 | 0.18768 | 0.18768 | 0.0 | 1.46 Comm | 0.0418 | 0.0418 | 0.0418 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16801 | 0.16801 | 0.16801 | 0.0 | 1.31 Other | | 0.03187 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4761 ave 4761 max 4761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115287 ave 115287 max 115287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115287 Ave neighs/atom = 28.8218 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.062627556026, Press = 95.2320024516369 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.87 | 7.87 | 7.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 252.90835 -51.119837 0 79.611351 63.972682 1579664.4 16000 253.02083 -45.141563 0 85.647768 54.177636 1837029.1 Loop time of 11.7246 on 1 procs for 1000 steps with 4000 atoms Performance: 7.369 ns/day, 3.257 hours/ns, 85.291 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.291 | 11.291 | 11.291 | 0.0 | 96.30 Neigh | 0.16132 | 0.16132 | 0.16132 | 0.0 | 1.38 Comm | 0.083153 | 0.083153 | 0.083153 | 0.0 | 0.71 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15532 | 0.15532 | 0.15532 | 0.0 | 1.32 Other | | 0.03343 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99385 ave 99385 max 99385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99385 Ave neighs/atom = 24.8463 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.040308391344, Press = 91.9993067199899 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.87 | 7.87 | 7.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 253.02083 -45.141563 0 85.647768 54.177636 1837029.1 17000 256.74455 -38.602221 0 94.111943 53.673647 2145632.3 Loop time of 9.82499 on 1 procs for 1000 steps with 4000 atoms Performance: 8.794 ns/day, 2.729 hours/ns, 101.781 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3962 | 9.3962 | 9.3962 | 0.0 | 95.64 Neigh | 0.15158 | 0.15158 | 0.15158 | 0.0 | 1.54 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21329 | 0.21329 | 0.21329 | 0.0 | 2.17 Other | | 0.03699 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4221 ave 4221 max 4221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84815 ave 84815 max 84815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84815 Ave neighs/atom = 21.2037 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.143571312956, Press = 88.8631469067114 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.875 | 7.875 | 7.875 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 256.74455 -38.602221 0 94.111943 53.673647 2145632.3 18000 251.00944 -34.214804 0 95.534819 43.790693 2510336.1 Loop time of 7.68173 on 1 procs for 1000 steps with 4000 atoms Performance: 11.247 ns/day, 2.134 hours/ns, 130.179 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3395 | 7.3395 | 7.3395 | 0.0 | 95.54 Neigh | 0.1278 | 0.1278 | 0.1278 | 0.0 | 1.66 Comm | 0.038538 | 0.038538 | 0.038538 | 0.0 | 0.50 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15575 | 0.15575 | 0.15575 | 0.0 | 2.03 Other | | 0.02013 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3931 ave 3931 max 3931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72684 ave 72684 max 72684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72684 Ave neighs/atom = 18.171 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.11246052568, Press = 85.7023841340221 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.88 | 7.88 | 7.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 251.00944 -34.214804 0 95.534819 43.790693 2510336.1 19000 250.44762 -29.735394 0 99.723817 38.792532 2938011.2 Loop time of 7.16375 on 1 procs for 1000 steps with 4000 atoms Performance: 12.061 ns/day, 1.990 hours/ns, 139.592 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8142 | 6.8142 | 6.8142 | 0.0 | 95.12 Neigh | 0.14667 | 0.14667 | 0.14667 | 0.0 | 2.05 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15612 | 0.15612 | 0.15612 | 0.0 | 2.18 Other | | 0.02074 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3729 ave 3729 max 3729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62207 ave 62207 max 62207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62207 Ave neighs/atom = 15.5518 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.041577027956, Press = 82.5499499060572 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.886 | 7.886 | 7.886 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 250.44762 -29.735394 0 99.723817 38.792532 2938011.2 20000 253.4397 -25.76244 0 105.24341 34.549284 3445484.8 Loop time of 5.81922 on 1 procs for 1000 steps with 4000 atoms Performance: 14.847 ns/day, 1.616 hours/ns, 171.844 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5384 | 5.5384 | 5.5384 | 0.0 | 95.17 Neigh | 0.084233 | 0.084233 | 0.084233 | 0.0 | 1.45 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1528 | 0.1528 | 0.1528 | 0.0 | 2.63 Other | | 0.02185 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3512 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53175 ave 53175 max 53175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53175 Ave neighs/atom = 13.2937 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 252.974940439229, Press = 79.4885527352668 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.892 | 7.892 | 7.892 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 253.4397 -25.76244 0 105.24341 34.549284 3445484.8 21000 250.30541 -21.91068 0 107.47502 29.242226 4050964.2 Loop time of 6.13735 on 1 procs for 1000 steps with 4000 atoms Performance: 14.078 ns/day, 1.705 hours/ns, 162.937 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6949 | 5.6949 | 5.6949 | 0.0 | 92.79 Neigh | 0.1565 | 0.1565 | 0.1565 | 0.0 | 2.55 Comm | 0.021535 | 0.021535 | 0.021535 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22167 | 0.22167 | 0.22167 | 0.0 | 3.61 Other | | 0.04276 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45127 ave 45127 max 45127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45127 Ave neighs/atom = 11.2818 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.988782334731, Press = 76.5458148254289 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.899 | 7.899 | 7.899 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 250.30541 -21.91068 0 107.47502 29.242226 4050964.2 22000 253.61415 -19.281676 0 111.81435 25.300292 4772373.6 Loop time of 3.79063 on 1 procs for 1000 steps with 4000 atoms Performance: 22.793 ns/day, 1.053 hours/ns, 263.808 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.532 | 3.532 | 3.532 | 0.0 | 93.18 Neigh | 0.08236 | 0.08236 | 0.08236 | 0.0 | 2.17 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13105 | 0.13105 | 0.13105 | 0.0 | 3.46 Other | | 0.02499 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38223 ave 38223 max 38223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38223 Ave neighs/atom = 9.55575 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.928455595419, Press = 73.7122847341535 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.907 | 7.907 | 7.907 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 253.61415 -19.281676 0 111.81435 25.300292 4772373.6 23000 253.29552 -16.400228 0 114.53109 21.841761 5621794.3 Loop time of 3.74214 on 1 procs for 1000 steps with 4000 atoms Performance: 23.088 ns/day, 1.039 hours/ns, 267.227 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3891 | 3.3891 | 3.3891 | 0.0 | 90.57 Neigh | 0.085428 | 0.085428 | 0.085428 | 0.0 | 2.28 Comm | 0.033693 | 0.033693 | 0.033693 | 0.0 | 0.90 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18777 | 0.18777 | 0.18777 | 0.0 | 5.02 Other | | 0.04616 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32363 ave 32363 max 32363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32363 Ave neighs/atom = 8.09075 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.925396556197, Press = 70.9692244946714 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.915 | 7.915 | 7.915 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 253.29552 -16.400228 0 114.53109 21.841761 5621794.3 24000 254.87273 -14.048163 0 117.69844 19.291579 6620340.7 Loop time of 3.73643 on 1 procs for 1000 steps with 4000 atoms Performance: 23.124 ns/day, 1.038 hours/ns, 267.635 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2654 | 3.2654 | 3.2654 | 0.0 | 87.39 Neigh | 0.1071 | 0.1071 | 0.1071 | 0.0 | 2.87 Comm | 0.041164 | 0.041164 | 0.041164 | 0.0 | 1.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 6.94 Other | | 0.06362 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2811 ave 2811 max 2811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27224 ave 27224 max 27224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27224 Ave neighs/atom = 6.806 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.921543757005, Press = 68.3297032098972 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.923 | 7.923 | 7.923 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 254.87273 -14.048163 0 117.69844 19.291579 6620340.7 25000 254.4066 -12.049558 0 119.45609 17.00851 7794197.8 Loop time of 3.40075 on 1 procs for 1000 steps with 4000 atoms Performance: 25.406 ns/day, 0.945 hours/ns, 294.053 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9726 | 2.9726 | 2.9726 | 0.0 | 87.41 Neigh | 0.095595 | 0.095595 | 0.095595 | 0.0 | 2.81 Comm | 0.058538 | 0.058538 | 0.058538 | 0.0 | 1.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23097 | 0.23097 | 0.23097 | 0.0 | 6.79 Other | | 0.043 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23110 ave 23110 max 23110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23110 Ave neighs/atom = 5.7775 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.930805766296, Press = 65.8047463268154 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.943 | 7.943 | 7.943 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 254.4066 -12.049558 0 119.45609 17.00851 7794197.8 26000 253.65327 -10.219763 0 120.89648 14.096178 9198817.2 Loop time of 2.84655 on 1 procs for 1000 steps with 4000 atoms Performance: 30.353 ns/day, 0.791 hours/ns, 351.303 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5764 | 2.5764 | 2.5764 | 0.0 | 90.51 Neigh | 0.057866 | 0.057866 | 0.057866 | 0.0 | 2.03 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 0.66 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17367 | 0.17367 | 0.17367 | 0.0 | 6.10 Other | | 0.01967 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2470 ave 2470 max 2470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19600 ave 19600 max 19600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19600 Ave neighs/atom = 4.9 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.95287247704, Press = 63.415952761284 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.953 | 7.953 | 7.953 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 253.65327 -10.219763 0 120.89648 14.096178 9198817.2 27000 248.82973 -9.0175305 0 119.60538 12.013996 10850642 Loop time of 2.2267 on 1 procs for 1000 steps with 4000 atoms Performance: 38.802 ns/day, 0.619 hours/ns, 449.095 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9245 | 1.9245 | 1.9245 | 0.0 | 86.43 Neigh | 0.076062 | 0.076062 | 0.076062 | 0.0 | 3.42 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18514 | 0.18514 | 0.18514 | 0.0 | 8.31 Other | | 0.0248 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2305 ave 2305 max 2305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16749 ave 16749 max 16749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16749 Ave neighs/atom = 4.18725 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.889621180294, Press = 61.1388065785263 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.965 | 7.965 | 7.965 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 248.82973 -9.0175305 0 119.60538 12.013996 10850642 28000 252.77822 -7.9249108 0 122.73901 10.42991 12793237 Loop time of 2.89196 on 1 procs for 1000 steps with 4000 atoms Performance: 29.876 ns/day, 0.803 hours/ns, 345.787 timesteps/s 51.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4978 | 2.4978 | 2.4978 | 0.0 | 86.37 Neigh | 0.096745 | 0.096745 | 0.096745 | 0.0 | 3.35 Comm | 0.030499 | 0.030499 | 0.030499 | 0.0 | 1.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24652 | 0.24652 | 0.24652 | 0.0 | 8.52 Other | | 0.02039 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14215 Ave neighs/atom = 3.55375 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.855245180705, Press = 58.9750853691289 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.99 | 7.99 | 7.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.77822 -7.9249108 0 122.73901 10.42991 12793237 29000 254.17717 -6.4661536 0 124.9209 8.8148335 15100866 Loop time of 1.69409 on 1 procs for 1000 steps with 4000 atoms Performance: 51.001 ns/day, 0.471 hours/ns, 590.288 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4208 | 1.4208 | 1.4208 | 0.0 | 83.87 Neigh | 0.081888 | 0.081888 | 0.081888 | 0.0 | 4.83 Comm | 0.013667 | 0.013667 | 0.013667 | 0.0 | 0.81 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14722 | 0.14722 | 0.14722 | 0.0 | 8.69 Other | | 0.03049 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2028 ave 2028 max 2028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11871 ave 11871 max 11871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11871 Ave neighs/atom = 2.96775 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.84257986397, Press = 56.9272267448094 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.003 | 8.003 | 8.003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 254.17717 -6.4661536 0 124.9209 8.8148335 15100866 30000 253.32606 -5.5489353 0 125.39817 7.5421557 17826322 Loop time of 1.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 59.755 ns/day, 0.402 hours/ns, 691.613 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 81.81 Neigh | 0.067418 | 0.067418 | 0.067418 | 0.0 | 4.66 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 0.92 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16451 | 0.16451 | 0.16451 | 0.0 | 11.38 Other | | 0.01788 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1914 ave 1914 max 1914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10049 ave 10049 max 10049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10049 Ave neighs/atom = 2.51225 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.850409656829, Press = 54.9862107751924 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.033 | 8.033 | 8.033 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 253.32606 -5.5489353 0 125.39817 7.5421557 17826322 31000 257.36025 -4.677712 0 128.35471 6.5320202 21034353 Loop time of 2.23553 on 1 procs for 1000 steps with 4000 atoms Performance: 38.649 ns/day, 0.621 hours/ns, 447.321 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7589 | 1.7589 | 1.7589 | 0.0 | 78.68 Neigh | 0.093416 | 0.093416 | 0.093416 | 0.0 | 4.18 Comm | 0.06938 | 0.06938 | 0.06938 | 0.0 | 3.10 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 12.10 Other | | 0.04325 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8613 ave 8613 max 8613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8613 Ave neighs/atom = 2.15325 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.876132393503, Press = 53.1473194329166 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.066 | 8.066 | 8.066 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 257.36025 -4.677712 0 128.35471 6.5320202 21034353 32000 255.29369 -4.0891308 0 127.87507 5.5093414 24788462 Loop time of 1.90666 on 1 procs for 1000 steps with 4000 atoms Performance: 45.315 ns/day, 0.530 hours/ns, 524.477 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5613 | 1.5613 | 1.5613 | 0.0 | 81.89 Neigh | 0.098909 | 0.098909 | 0.098909 | 0.0 | 5.19 Comm | 0.011604 | 0.011604 | 0.011604 | 0.0 | 0.61 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.21216 | 0.21216 | 0.21216 | 0.0 | 11.13 Other | | 0.02265 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1703 ave 1703 max 1703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7180 Ave neighs/atom = 1.795 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.84198728732, Press = 51.4032409407608 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.102 | 8.102 | 8.102 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 255.29369 -4.0891308 0 127.87507 5.5093414 24788462 33000 248.84259 -3.7848933 0 124.84466 4.5320306 29232990 Loop time of 1.56225 on 1 procs for 1000 steps with 4000 atoms Performance: 55.305 ns/day, 0.434 hours/ns, 640.102 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2245 | 1.2245 | 1.2245 | 0.0 | 78.38 Neigh | 0.06341 | 0.06341 | 0.06341 | 0.0 | 4.06 Comm | 0.01266 | 0.01266 | 0.01266 | 0.0 | 0.81 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21424 | 0.21424 | 0.21424 | 0.0 | 13.71 Other | | 0.0474 | | | 3.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1592 ave 1592 max 1592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5979 ave 5979 max 5979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5979 Ave neighs/atom = 1.49475 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.834238072576, Press = 49.7535542150811 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.143 | 8.143 | 8.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 248.84259 -3.7848933 0 124.84466 4.5320306 29232990 34000 247.06387 -3.0600977 0 124.65001 3.8733533 34448921 Loop time of 1.46014 on 1 procs for 1000 steps with 4000 atoms Performance: 59.172 ns/day, 0.406 hours/ns, 684.863 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1431 | 1.1431 | 1.1431 | 0.0 | 78.29 Neigh | 0.05695 | 0.05695 | 0.05695 | 0.0 | 3.90 Comm | 0.026573 | 0.026573 | 0.026573 | 0.0 | 1.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18344 | 0.18344 | 0.18344 | 0.0 | 12.56 Other | | 0.05001 | | | 3.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1480 ave 1480 max 1480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5137 ave 5137 max 5137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5137 Ave neighs/atom = 1.28425 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.814122168163, Press = 48.1911500877219 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.187 | 8.187 | 8.187 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 247.06387 -3.0600977 0 124.65001 3.8733533 34448921 35000 253.6693 -2.5868497 0 128.53768 3.3842869 40599863 Loop time of 0.97492 on 1 procs for 1000 steps with 4000 atoms Performance: 88.623 ns/day, 0.271 hours/ns, 1025.725 timesteps/s 84.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74588 | 0.74588 | 0.74588 | 0.0 | 76.51 Neigh | 0.065445 | 0.065445 | 0.065445 | 0.0 | 6.71 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 1.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13387 | 0.13387 | 0.13387 | 0.0 | 13.73 Other | | 0.01851 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1421 ave 1421 max 1421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4306 ave 4306 max 4306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4306 Ave neighs/atom = 1.0765 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.817405405133, Press = 46.7119786895192 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.236 | 8.236 | 8.236 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 253.6693 -2.5868497 0 128.53768 3.3842869 40599863 36000 253.74534 -2.2540213 0 128.90982 2.8808106 47827646 Loop time of 1.14841 on 1 procs for 1000 steps with 4000 atoms Performance: 75.235 ns/day, 0.319 hours/ns, 870.773 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73599 | 0.73599 | 0.73599 | 0.0 | 64.09 Neigh | 0.066456 | 0.066456 | 0.066456 | 0.0 | 5.79 Comm | 0.042533 | 0.042533 | 0.042533 | 0.0 | 3.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.26929 | 0.26929 | 0.26929 | 0.0 | 23.45 Other | | 0.03412 | | | 2.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1322 ave 1322 max 1322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3592 ave 3592 max 3592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3592 Ave neighs/atom = 0.898 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.809189673246, Press = 45.3099551165232 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.288 | 8.288 | 8.288 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 253.74534 -2.2540213 0 128.90982 2.8808106 47827646 37000 255.74003 -1.9356782 0 130.25924 2.4573414 56351425 Loop time of 1.10389 on 1 procs for 1000 steps with 4000 atoms Performance: 78.269 ns/day, 0.307 hours/ns, 905.891 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74545 | 0.74545 | 0.74545 | 0.0 | 67.53 Neigh | 0.10157 | 0.10157 | 0.10157 | 0.0 | 9.20 Comm | 0.026876 | 0.026876 | 0.026876 | 0.0 | 2.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19521 | 0.19521 | 0.19521 | 0.0 | 17.68 Other | | 0.03476 | | | 3.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1240 ave 1240 max 1240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3017 ave 3017 max 3017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3017 Ave neighs/atom = 0.75425 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.82037633025, Press = 43.981256730971 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.376 | 8.376 | 8.376 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 255.74003 -1.9356782 0 130.25924 2.4573414 56351425 38000 251.13805 -1.6410903 0 128.17501 2.0647592 66384705 Loop time of 0.860358 on 1 procs for 1000 steps with 4000 atoms Performance: 100.423 ns/day, 0.239 hours/ns, 1162.307 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56348 | 0.56348 | 0.56348 | 0.0 | 65.49 Neigh | 0.078223 | 0.078223 | 0.078223 | 0.0 | 9.09 Comm | 0.0080497 | 0.0080497 | 0.0080497 | 0.0 | 0.94 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19783 | 0.19783 | 0.19783 | 0.0 | 22.99 Other | | 0.01275 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2544 ave 2544 max 2544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2544 Ave neighs/atom = 0.636 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 252.846601463928, Press = 42.7209239401445 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.474 | 8.474 | 8.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 251.13805 -1.6410903 0 128.17501 2.0647592 66384705 39000 249.47084 -1.363843 0 127.59046 1.7450725 78098791 Loop time of 0.731648 on 1 procs for 1000 steps with 4000 atoms Performance: 118.090 ns/day, 0.203 hours/ns, 1366.778 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45206 | 0.45206 | 0.45206 | 0.0 | 61.79 Neigh | 0.093285 | 0.093285 | 0.093285 | 0.0 | 12.75 Comm | 0.0083685 | 0.0083685 | 0.0083685 | 0.0 | 1.14 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16413 | 0.16413 | 0.16413 | 0.0 | 22.43 Other | | 0.01379 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1111 ave 1111 max 1111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2142 Ave neighs/atom = 0.5355 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.814859635734, Press = 41.5241045628211 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.546 | 8.546 | 8.546 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 249.47084 -1.363843 0 127.59046 1.7450725 78098791 40000 253.38786 -1.0431433 0 129.93591 1.5130017 91895004 Loop time of 0.478712 on 1 procs for 1000 steps with 4000 atoms Performance: 180.484 ns/day, 0.133 hours/ns, 2088.938 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29465 | 0.29465 | 0.29465 | 0.0 | 61.55 Neigh | 0.056147 | 0.056147 | 0.056147 | 0.0 | 11.73 Comm | 0.0072367 | 0.0072367 | 0.0072367 | 0.0 | 1.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.10873 | 0.10873 | 0.10873 | 0.0 | 22.71 Other | | 0.01192 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1059 ave 1059 max 1059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1753 ave 1753 max 1753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753 Ave neighs/atom = 0.43825 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.800641547673, Press = 40.3876160297387 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.664 | 8.664 | 8.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 253.38786 -1.0431433 0 129.93591 1.5130017 91895004 41000 253.55902 -0.93639216 0 130.13114 1.2839907 1.0811613e+08 Loop time of 0.47546 on 1 procs for 1000 steps with 4000 atoms Performance: 181.719 ns/day, 0.132 hours/ns, 2103.226 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27813 | 0.27813 | 0.27813 | 0.0 | 58.50 Neigh | 0.066451 | 0.066451 | 0.066451 | 0.0 | 13.98 Comm | 0.0074701 | 0.0074701 | 0.0074701 | 0.0 | 1.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.1111 | 0.1111 | 0.1111 | 0.0 | 23.37 Other | | 0.01228 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1493 ave 1493 max 1493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1493 Ave neighs/atom = 0.37325 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.806283378609, Press = 39.3073738266175 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.793 | 8.793 | 8.793 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 253.55902 -0.93639216 0 130.13114 1.2839907 1.0811613e+08 42000 258.02936 -0.86535081 0 132.51294 1.1102555 1.2718047e+08 Loop time of 0.643165 on 1 procs for 1000 steps with 4000 atoms Performance: 134.336 ns/day, 0.179 hours/ns, 1554.811 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34749 | 0.34749 | 0.34749 | 0.0 | 54.03 Neigh | 0.10473 | 0.10473 | 0.10473 | 0.0 | 16.28 Comm | 0.017129 | 0.017129 | 0.017129 | 0.0 | 2.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15511 | 0.15511 | 0.15511 | 0.0 | 24.12 Other | | 0.01868 | | | 2.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 922 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1267 ave 1267 max 1267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1267 Ave neighs/atom = 0.31675 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 252.837464640522, Press = 38.2798700309684 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.987 | 8.987 | 8.987 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 258.02936 -0.86535081 0 132.51294 1.1102555 1.2718047e+08 43000 254.30887 -0.89939495 0 130.55574 0.93299483 1.4952018e+08 Loop time of 0.451196 on 1 procs for 1000 steps with 4000 atoms Performance: 191.491 ns/day, 0.125 hours/ns, 2216.332 timesteps/s 93.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2445 | 0.2445 | 0.2445 | 0.0 | 54.19 Neigh | 0.075042 | 0.075042 | 0.075042 | 0.0 | 16.63 Comm | 0.007844 | 0.007844 | 0.007844 | 0.0 | 1.74 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.111 | 0.111 | 0.111 | 0.0 | 24.60 Other | | 0.01279 | | | 2.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 864 ave 864 max 864 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 = 49 Dangerous builds = 0 flag: Temp = 252.837989811913, Press = 37.3015802820658 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.148 | 9.148 | 9.148 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 254.30887 -0.89939495 0 130.55574 0.93299483 1.4952018e+08 44000 249.08242 -0.64344888 0 128.11008 0.77564685 1.7574984e+08 Loop time of 0.429575 on 1 procs for 1000 steps with 4000 atoms Performance: 201.129 ns/day, 0.119 hours/ns, 2327.882 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22913 | 0.22913 | 0.22913 | 0.0 | 53.34 Neigh | 0.075216 | 0.075216 | 0.075216 | 0.0 | 17.51 Comm | 0.0063882 | 0.0063882 | 0.0063882 | 0.0 | 1.49 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.10864 | 0.10864 | 0.10864 | 0.0 | 25.29 Other | | 0.01015 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 887 ave 887 max 887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887 Ave neighs/atom = 0.22175 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 252.852434862534, Press = 36.3695317824544 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.324 | 9.324 | 9.324 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 249.08242 -0.64344888 0 128.11008 0.77564685 1.7574984e+08 45000 253.18856 -0.60236048 0 130.27367 0.67239746 2.0645514e+08 Loop time of 0.44649 on 1 procs for 1000 steps with 4000 atoms Performance: 193.509 ns/day, 0.124 hours/ns, 2239.692 timesteps/s 95.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21359 | 0.21359 | 0.21359 | 0.0 | 47.84 Neigh | 0.090213 | 0.090213 | 0.090213 | 0.0 | 20.20 Comm | 0.0075977 | 0.0075977 | 0.0075977 | 0.0 | 1.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.12403 | 0.12403 | 0.12403 | 0.0 | 27.78 Other | | 0.01102 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799 Ave neighs/atom = 0.19975 Neighbor list builds = 54 Dangerous builds = 0 flag: Temp = 252.864710088708, Press = 35.4807621277131 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.581 | 9.581 | 9.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 253.18856 -0.60236048 0 130.27367 0.67239746 2.0645514e+08 46000 253.1307 -0.54216611 0 130.30396 0.57641512 2.4243914e+08 Loop time of 0.406579 on 1 procs for 1000 steps with 4000 atoms Performance: 212.505 ns/day, 0.113 hours/ns, 2459.547 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19353 | 0.19353 | 0.19353 | 0.0 | 47.60 Neigh | 0.091321 | 0.091321 | 0.091321 | 0.0 | 22.46 Comm | 0.0062118 | 0.0062118 | 0.0062118 | 0.0 | 1.53 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10588 | 0.10588 | 0.10588 | 0.0 | 26.04 Other | | 0.009618 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 741 ave 741 max 741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672 Ave neighs/atom = 0.168 Neighbor list builds = 56 Dangerous builds = 0 flag: Temp = 252.851843757417, Press = 34.6325985036042 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.02 | 10.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 253.1307 -0.54216611 0 130.30396 0.57641512 2.4243914e+08 47000 259.54945 -0.48098382 0 133.68307 0.50167325 2.8469907e+08 Loop time of 0.435788 on 1 procs for 1000 steps with 4000 atoms Performance: 198.261 ns/day, 0.121 hours/ns, 2294.693 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19459 | 0.19459 | 0.19459 | 0.0 | 44.65 Neigh | 0.11081 | 0.11081 | 0.11081 | 0.0 | 25.43 Comm | 0.0065842 | 0.0065842 | 0.0065842 | 0.0 | 1.51 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.1126 | 0.1126 | 0.1126 | 0.0 | 25.84 Other | | 0.01118 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590 ave 590 max 590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590 Ave neighs/atom = 0.1475 Neighbor list builds = 59 Dangerous builds = 0 flag: Temp = 252.874186822641, Press = 33.8225913211896 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.18 | 10.18 | 10.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 259.54945 -0.48098382 0 133.68307 0.50167325 2.8469907e+08 48000 248.47926 -0.42987725 0 128.01186 0.41138719 3.3434678e+08 Loop time of 0.888558 on 1 procs for 1000 steps with 4000 atoms Performance: 97.236 ns/day, 0.247 hours/ns, 1125.419 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44291 | 0.44291 | 0.44291 | 0.0 | 49.85 Neigh | 0.24779 | 0.24779 | 0.24779 | 0.0 | 27.89 Comm | 0.006304 | 0.006304 | 0.006304 | 0.0 | 0.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18155 | 0.18155 | 0.18155 | 0.0 | 20.43 Other | | 0.009989 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 647 ave 647 max 647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499 ave 499 max 499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499 Ave neighs/atom = 0.12475 Neighbor list builds = 60 Dangerous builds = 0 flag: Temp = 252.898707109183, Press = 33.0483659776627 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.62 | 10.62 | 10.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 248.47926 -0.42987725 0 128.01186 0.41138719 3.3434678e+08 49000 247.13444 -0.34700675 0 127.39958 0.34738806 3.920567e+08 Loop time of 0.873061 on 1 procs for 1000 steps with 4000 atoms Performance: 98.962 ns/day, 0.243 hours/ns, 1145.395 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34076 | 0.34076 | 0.34076 | 0.0 | 39.03 Neigh | 0.25462 | 0.25462 | 0.25462 | 0.0 | 29.16 Comm | 0.006454 | 0.006454 | 0.006454 | 0.0 | 0.74 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24916 | 0.24916 | 0.24916 | 0.0 | 28.54 Other | | 0.02204 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449 Ave neighs/atom = 0.11225 Neighbor list builds = 63 Dangerous builds = 0 flag: Temp = 252.865823572731, Press = 32.3076482697809 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 247.13444 -0.34700675 0 127.39958 0.34738806 3.920567e+08 50000 252.69513 -0.35354219 0 130.26743 0.30235657 4.5978351e+08 Loop time of 0.863355 on 1 procs for 1000 steps with 4000 atoms Performance: 100.075 ns/day, 0.240 hours/ns, 1158.272 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34699 | 0.34699 | 0.34699 | 0.0 | 40.19 Neigh | 0.25714 | 0.25714 | 0.25714 | 0.0 | 29.78 Comm | 0.0063863 | 0.0063863 | 0.0063863 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24503 | 0.24503 | 0.24503 | 0.0 | 28.38 Other | | 0.007788 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 579 ave 579 max 579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390 Ave neighs/atom = 0.0975 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 252.863025748917, Press = 31.5985664150639 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 252.69513 -0.35354219 0 130.26743 0.30235657 4.5978351e+08 51000 252.39527 -0.30785935 0 130.15812 0.25744986 5.3929008e+08 Loop time of 0.901217 on 1 procs for 1000 steps with 4000 atoms Performance: 95.870 ns/day, 0.250 hours/ns, 1109.611 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32993 | 0.32993 | 0.32993 | 0.0 | 36.61 Neigh | 0.27381 | 0.27381 | 0.27381 | 0.0 | 30.38 Comm | 0.018265 | 0.018265 | 0.018265 | 0.0 | 2.03 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23941 | 0.23941 | 0.23941 | 0.0 | 26.56 Other | | 0.03978 | | | 4.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 552 ave 552 max 552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333 ave 333 max 333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333 Ave neighs/atom = 0.08325 Neighbor list builds = 70 Dangerous builds = 0 flag: Temp = 252.873988919093, Press = 30.919216643311 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 252.39527 -0.30785935 0 130.15812 0.25744986 5.3929008e+08 52000 253.03245 -0.25790615 0 130.53743 0.22064629 6.3211661e+08 Loop time of 1.02772 on 1 procs for 1000 steps with 4000 atoms Performance: 84.070 ns/day, 0.285 hours/ns, 973.027 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36165 | 0.36165 | 0.36165 | 0.0 | 35.19 Neigh | 0.39129 | 0.39129 | 0.39129 | 0.0 | 38.07 Comm | 0.018915 | 0.018915 | 0.018915 | 0.0 | 1.84 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.23085 | 0.23085 | 0.23085 | 0.0 | 22.46 Other | | 0.025 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 532 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310 Ave neighs/atom = 0.0775 Neighbor list builds = 73 Dangerous builds = 0 flag: Temp = 252.874881366304, Press = 30.2678210374661 Setting up Verlet run ... Unit style : metal Current step : 52000 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 52000 253.03245 -0.25790615 0 130.53743 0.22064629 6.3211661e+08 53000 255.68561 -0.20391664 0 131.96287 0.19027896 7.4089589e+08 Loop time of 0.99638 on 1 procs for 1000 steps with 4000 atoms Performance: 86.714 ns/day, 0.277 hours/ns, 1003.633 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41387 | 0.41387 | 0.41387 | 0.0 | 41.54 Neigh | 0.35168 | 0.35168 | 0.35168 | 0.0 | 35.30 Comm | 0.038279 | 0.038279 | 0.038279 | 0.0 | 3.84 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17093 | 0.17093 | 0.17093 | 0.0 | 17.15 Other | | 0.0216 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 502 ave 502 max 502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 0.068 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.882461579504, Press = 29.6427953446884 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.95 | 13.95 | 13.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 255.68561 -0.20391664 0 131.96287 0.19027896 7.4089589e+08 54000 255.51717 -0.18819735 0 131.89152 0.16246703 8.6799089e+08 Loop time of 0.988983 on 1 procs for 1000 steps with 4000 atoms Performance: 87.362 ns/day, 0.275 hours/ns, 1011.140 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33504 | 0.33504 | 0.33504 | 0.0 | 33.88 Neigh | 0.45776 | 0.45776 | 0.45776 | 0.0 | 46.29 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 1.73 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17168 | 0.17168 | 0.17168 | 0.0 | 17.36 Other | | 0.007348 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244 ave 244 max 244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244 Ave neighs/atom = 0.061 Neighbor list builds = 81 Dangerous builds = 0 flag: Temp = 252.880973181284, Press = 29.0426139202088 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.6 | 14.6 | 14.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 255.51717 -0.18819735 0 131.89152 0.16246703 8.6799089e+08 55000 250.07555 -0.14516596 0 129.12171 0.13557903 1.0169385e+09 Loop time of 1.14577 on 1 procs for 1000 steps with 4000 atoms Performance: 75.408 ns/day, 0.318 hours/ns, 872.775 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38473 | 0.38473 | 0.38473 | 0.0 | 33.58 Neigh | 0.50202 | 0.50202 | 0.50202 | 0.0 | 43.81 Comm | 0.018315 | 0.018315 | 0.018315 | 0.0 | 1.60 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23293 | 0.23293 | 0.23293 | 0.0 | 20.33 Other | | 0.007757 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 447 ave 447 max 447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208 Ave neighs/atom = 0.052 Neighbor list builds = 84 Dangerous builds = 0 flag: Temp = 252.892036592412, Press = 28.4658910757456 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.65 | 15.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 250.07555 -0.14516596 0 129.12171 0.13557903 1.0169385e+09 56000 248.58273 -0.16974929 0 128.32548 0.11513025 1.190971e+09 Loop time of 1.22658 on 1 procs for 1000 steps with 4000 atoms Performance: 70.440 ns/day, 0.341 hours/ns, 815.272 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26714 | 0.26714 | 0.26714 | 0.0 | 21.78 Neigh | 0.73357 | 0.73357 | 0.73357 | 0.0 | 59.81 Comm | 0.028046 | 0.028046 | 0.028046 | 0.0 | 2.29 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.19038 | 0.19038 | 0.19038 | 0.0 | 15.52 Other | | 0.00738 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163 ave 163 max 163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163 Ave neighs/atom = 0.04075 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.898544582051, Press = 27.9113130039145 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.02 | 17.02 | 17.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 248.58273 -0.16974929 0 128.32548 0.11513025 1.190971e+09 57000 251.65594 -0.1127652 0 129.97104 0.099748508 1.3941232e+09 Loop time of 1.34046 on 1 procs for 1000 steps with 4000 atoms Performance: 64.455 ns/day, 0.372 hours/ns, 746.013 timesteps/s 48.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35589 | 0.35589 | 0.35589 | 0.0 | 26.55 Neigh | 0.67416 | 0.67416 | 0.67416 | 0.0 | 50.29 Comm | 0.021949 | 0.021949 | 0.021949 | 0.0 | 1.64 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.28115 | 0.28115 | 0.28115 | 0.0 | 20.97 Other | | 0.00729 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139 ave 139 max 139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139 Ave neighs/atom = 0.03475 Neighbor list builds = 93 Dangerous builds = 23 flag: Temp = 252.901187699789, Press = 27.3776681198168 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.53 | 18.53 | 18.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 251.65594 -0.1127652 0 129.97104 0.099748508 1.3941232e+09 58000 253.97907 -0.071951556 0 131.2127 0.085879045 1.6315142e+09 Loop time of 1.45817 on 1 procs for 1000 steps with 4000 atoms Performance: 59.252 ns/day, 0.405 hours/ns, 685.792 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35075 | 0.35075 | 0.35075 | 0.0 | 24.05 Neigh | 0.85969 | 0.85969 | 0.85969 | 0.0 | 58.96 Comm | 0.0094724 | 0.0094724 | 0.0094724 | 0.0 | 0.65 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23201 | 0.23201 | 0.23201 | 0.0 | 15.91 Other | | 0.006225 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 369 ave 369 max 369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123 ave 123 max 123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123 Ave neighs/atom = 0.03075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.897959632186, Press = 26.863823104999 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.21 | 20.21 | 20.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 253.97907 -0.071951556 0 131.2127 0.085879045 1.6315142e+09 59000 253.96146 -0.04737749 0 131.22818 0.073394288 1.9091252e+09 Loop time of 1.66193 on 1 procs for 1000 steps with 4000 atoms Performance: 51.988 ns/day, 0.462 hours/ns, 601.709 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3376 | 0.3376 | 0.3376 | 0.0 | 20.31 Neigh | 0.96888 | 0.96888 | 0.96888 | 0.0 | 58.30 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 1.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.31978 | 0.31978 | 0.31978 | 0.0 | 19.24 Other | | 0.006684 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 347 ave 347 max 347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92 ave 92 max 92 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92 Ave neighs/atom = 0.023 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.89891406418, Press = 26.3687266598531 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.32 | 22.32 | 22.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 253.96146 -0.04737749 0 131.22818 0.073394288 1.9091252e+09 60000 256.14637 -0.028804427 0 132.37615 0.063336431 2.2339989e+09 Loop time of 1.68081 on 1 procs for 1000 steps with 4000 atoms Performance: 51.404 ns/day, 0.467 hours/ns, 594.952 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23618 | 0.23618 | 0.23618 | 0.0 | 14.05 Neigh | 1.1285 | 1.1285 | 1.1285 | 0.0 | 67.14 Comm | 0.029886 | 0.029886 | 0.029886 | 0.0 | 1.78 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.27983 | 0.27983 | 0.27983 | 0.0 | 16.65 Other | | 0.006399 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82 Ave neighs/atom = 0.0205 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.914074746742, Press = 25.8913969506077 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.67 | 24.67 | 24.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 256.14637 -0.028804427 0 132.37615 0.063336431 2.2339989e+09 61000 252.85463 -0.028298379 0 130.67512 0.053425027 2.6129739e+09 Loop time of 1.90999 on 1 procs for 1000 steps with 4000 atoms Performance: 45.236 ns/day, 0.531 hours/ns, 523.562 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21955 | 0.21955 | 0.21955 | 0.0 | 11.49 Neigh | 1.3905 | 1.3905 | 1.3905 | 0.0 | 72.80 Comm | 0.050725 | 0.050725 | 0.050725 | 0.0 | 2.66 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.24244 | 0.24244 | 0.24244 | 0.0 | 12.69 Other | | 0.006771 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 316 ave 316 max 316 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 = 100 Dangerous builds = 100 flag: Temp = 252.914288203944, Press = 25.4309054545654 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.94 | 27.94 | 27.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 252.85463 -0.028298379 0 130.67512 0.053425027 2.6129739e+09 62000 250.84481 -0.014175179 0 129.65035 0.045356203 3.056069e+09 Loop time of 1.95886 on 1 procs for 1000 steps with 4000 atoms Performance: 44.107 ns/day, 0.544 hours/ns, 510.502 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31452 | 0.31452 | 0.31452 | 0.0 | 16.06 Neigh | 1.4101 | 1.4101 | 1.4101 | 0.0 | 71.98 Comm | 0.027568 | 0.027568 | 0.027568 | 0.0 | 1.41 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18577 | 0.18577 | 0.18577 | 0.0 | 9.48 Other | | 0.02092 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 292 ave 292 max 292 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 = 100 Dangerous builds = 100 flag: Temp = 252.924820924949, Press = 24.9863983030114 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 30.46 | 30.46 | 30.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 250.84481 -0.014175179 0 129.65035 0.045356203 3.056069e+09 63000 253.21377 -0.005924861 0 130.88314 0.039137714 3.5716104e+09 Loop time of 2.04082 on 1 procs for 1000 steps with 4000 atoms Performance: 42.336 ns/day, 0.567 hours/ns, 489.999 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34762 | 0.34762 | 0.34762 | 0.0 | 17.03 Neigh | 1.4544 | 1.4544 | 1.4544 | 0.0 | 71.26 Comm | 0.057962 | 0.057962 | 0.057962 | 0.0 | 2.84 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17469 | 0.17469 | 0.17469 | 0.0 | 8.56 Other | | 0.006161 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 278 ave 278 max 278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 0.013 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.915010105792, Press = 24.5570661992753 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 34.42 | 34.42 | 34.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 253.21377 -0.005924861 0 130.88314 0.039137714 3.5716104e+09 64000 254.52712 -0.002544254 0 131.56541 0.033671251 4.1733127e+09 Loop time of 2.37459 on 1 procs for 1000 steps with 4000 atoms Performance: 36.385 ns/day, 0.660 hours/ns, 421.125 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38081 | 0.38081 | 0.38081 | 0.0 | 16.04 Neigh | 1.6805 | 1.6805 | 1.6805 | 0.0 | 70.77 Comm | 0.016358 | 0.016358 | 0.016358 | 0.0 | 0.69 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27757 | 0.27757 | 0.27757 | 0.0 | 11.69 Other | | 0.01934 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43 ave 43 max 43 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43 Ave neighs/atom = 0.01075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.904539722753, Press = 24.1421597970106 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 38.82 | 38.82 | 38.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 254.52712 -0.002544254 0 131.56541 0.033671251 4.1733127e+09 65000 255.18191 -0.002674815 0 131.90375 0.028887697 4.876892e+09 Loop time of 2.48403 on 1 procs for 1000 steps with 4000 atoms Performance: 34.782 ns/day, 0.690 hours/ns, 402.571 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29329 | 0.29329 | 0.29329 | 0.0 | 11.81 Neigh | 1.8645 | 1.8645 | 1.8645 | 0.0 | 75.06 Comm | 0.033845 | 0.033845 | 0.033845 | 0.0 | 1.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28588 | 0.28588 | 0.28588 | 0.0 | 11.51 Other | | 0.006461 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39 ave 39 max 39 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39 Ave neighs/atom = 0.00975 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.907756669965, Press = 23.7409756443856 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 43.67 | 43.67 | 43.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 255.18191 -0.002674815 0 131.90375 0.028887697 4.876892e+09 66000 256.54872 -0.0082890451 0 132.60465 0.024858023 5.6972985e+09 Loop time of 2.73921 on 1 procs for 1000 steps with 4000 atoms Performance: 31.542 ns/day, 0.761 hours/ns, 365.069 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24893 | 0.24893 | 0.24893 | 0.0 | 9.09 Neigh | 2.1244 | 2.1244 | 2.1244 | 0.0 | 77.55 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 4.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24839 | 0.24839 | 0.24839 | 0.0 | 9.07 Other | | 0.006091 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 246 ave 246 max 246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32 Ave neighs/atom = 0.008 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.906111184926, Press = 23.3528498760794 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 50.14 | 50.14 | 50.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 256.54872 -0.0082890451 0 132.60465 0.024858023 5.6972985e+09 67000 247.91673 -0.011390339 0 128.13957 0.020566694 6.6542531e+09 Loop time of 2.9416 on 1 procs for 1000 steps with 4000 atoms Performance: 29.372 ns/day, 0.817 hours/ns, 339.952 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.303 | 0.303 | 0.303 | 0.0 | 10.30 Neigh | 2.3741 | 2.3741 | 2.3741 | 0.0 | 80.71 Comm | 0.032862 | 0.032862 | 0.032862 | 0.0 | 1.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22544 | 0.22544 | 0.22544 | 0.0 | 7.66 Other | | 0.006192 | | | 0.21 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24 Ave neighs/atom = 0.006 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.90157127268, Press = 22.9771625859046 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 56.09 | 56.09 | 56.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 247.91673 -0.011390339 0 128.13957 0.020566694 6.6542531e+09 68000 252.91666 -0.0033081795 0 130.73218 0.017969265 7.7704914e+09 Loop time of 3.38085 on 1 procs for 1000 steps with 4000 atoms Performance: 25.556 ns/day, 0.939 hours/ns, 295.784 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31638 | 0.31638 | 0.31638 | 0.0 | 9.36 Neigh | 2.7941 | 2.7941 | 2.7941 | 0.0 | 82.65 Comm | 0.076334 | 0.076334 | 0.076334 | 0.0 | 2.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17146 | 0.17146 | 0.17146 | 0.0 | 5.07 Other | | 0.02251 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 0.005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.906389029742, Press = 22.613331979246 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 64.63 | 64.63 | 64.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 252.91666 -0.0033081795 0 130.73218 0.017969265 7.7704914e+09 69000 254.12613 -0.0017215805 0 131.35895 0.015466508 9.0714e+09 Loop time of 3.53858 on 1 procs for 1000 steps with 4000 atoms Performance: 24.417 ns/day, 0.983 hours/ns, 282.599 timesteps/s 48.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29892 | 0.29892 | 0.29892 | 0.0 | 8.45 Neigh | 2.8363 | 2.8363 | 2.8363 | 0.0 | 80.15 Comm | 0.056981 | 0.056981 | 0.056981 | 0.0 | 1.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.34021 | 0.34021 | 0.34021 | 0.0 | 9.61 Other | | 0.006174 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.9059448605, Press = 22.2608094459477 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 74.89 | 74.89 | 74.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 254.12613 -0.0017215805 0 131.35895 0.015466508 9.0714e+09 70000 251.44304 -0.0044360444 0 129.96932 0.013108703 1.0589446e+10 Loop time of 4.01503 on 1 procs for 1000 steps with 4000 atoms Performance: 21.519 ns/day, 1.115 hours/ns, 249.064 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23637 | 0.23637 | 0.23637 | 0.0 | 5.89 Neigh | 3.4295 | 3.4295 | 3.4295 | 0.0 | 85.42 Comm | 0.062792 | 0.062792 | 0.062792 | 0.0 | 1.56 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28016 | 0.28016 | 0.28016 | 0.0 | 6.98 Other | | 0.006156 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 193 ave 193 max 193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13 ave 13 max 13 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13 Ave neighs/atom = 0.00325 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.905930080923, Press = 21.9190804924366 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 84.61 | 84.61 | 84.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 251.44304 -0.0044360444 0 129.96932 0.013108703 1.0589446e+10 71000 253.70965 -0.0028520781 0 131.14254 0.011332839 1.235964e+10 Loop time of 4.42959 on 1 procs for 1000 steps with 4000 atoms Performance: 19.505 ns/day, 1.230 hours/ns, 225.754 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3152 | 0.3152 | 0.3152 | 0.0 | 7.12 Neigh | 3.7179 | 3.7179 | 3.7179 | 0.0 | 83.93 Comm | 0.097532 | 0.097532 | 0.097532 | 0.0 | 2.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.25901 | 0.25901 | 0.25901 | 0.0 | 5.85 Other | | 0.03998 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.911934769783, Press = 21.587660676568 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 97.08 | 97.08 | 97.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 253.70965 -0.0028520781 0 131.14254 0.011332839 1.235964e+10 72000 257.32211 -0.00037313388 0 133.01234 0.009852018 1.442057e+10 Loop time of 5.01673 on 1 procs for 1000 steps with 4000 atoms Performance: 17.222 ns/day, 1.394 hours/ns, 199.333 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29519 | 0.29519 | 0.29519 | 0.0 | 5.88 Neigh | 4.348 | 4.348 | 4.348 | 0.0 | 86.67 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 2.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.25309 | 0.25309 | 0.25309 | 0.0 | 5.04 Other | | 0.006483 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 176 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11 ave 11 max 11 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11 Ave neighs/atom = 0.00275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.91257355811, Press = 21.2660929549254 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 114 | 114 | 114 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 257.32211 -0.00037313388 0 133.01234 0.009852018 1.442057e+10 73000 253.96143 -0.00061924218 0 131.27492 0.0083313109 1.6829941e+10 Loop time of 5.57444 on 1 procs for 1000 steps with 4000 atoms Performance: 15.499 ns/day, 1.548 hours/ns, 179.390 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30787 | 0.30787 | 0.30787 | 0.0 | 5.52 Neigh | 4.9057 | 4.9057 | 4.9057 | 0.0 | 88.00 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 1.93 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.23132 | 0.23132 | 0.23132 | 0.0 | 4.15 Other | | 0.02192 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 161 ave 161 max 161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.924630425795, Press = 20.9539476371294 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 129.4 | 129.4 | 129.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 253.96143 -0.00061924218 0 131.27492 0.0083313109 1.6829941e+10 74000 247.15604 -0.0016794461 0 127.75607 0.0069521741 1.9627631e+10 Loop time of 6.28948 on 1 procs for 1000 steps with 4000 atoms Performance: 13.737 ns/day, 1.747 hours/ns, 158.996 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29762 | 0.29762 | 0.29762 | 0.0 | 4.73 Neigh | 5.5589 | 5.5589 | 5.5589 | 0.0 | 88.38 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 2.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27317 | 0.27317 | 0.27317 | 0.0 | 4.34 Other | | 0.02583 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 159 ave 159 max 159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.919593166368, Press = 20.6508178149737 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 147.4 | 147.4 | 147.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 247.15604 -0.0016794461 0 127.75607 0.0069521741 1.9627631e+10 75000 252.33262 -0.00371259 0 130.42988 0.0060885757 2.2880021e+10 Loop time of 7.17381 on 1 procs for 1000 steps with 4000 atoms Performance: 12.044 ns/day, 1.993 hours/ns, 139.396 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26207 | 0.26207 | 0.26207 | 0.0 | 3.65 Neigh | 6.5218 | 6.5218 | 6.5218 | 0.0 | 90.91 Comm | 0.12282 | 0.12282 | 0.12282 | 0.0 | 1.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26103 | 0.26103 | 0.26103 | 0.0 | 3.64 Other | | 0.006071 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 150 ave 150 max 150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.911986461764, Press = 20.356320831499 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 171.4 | 171.4 | 171.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 252.33262 -0.00371259 0 130.42988 0.0060885757 2.2880021e+10 76000 255.28398 -0.0027919599 0 131.95639 0.0052820588 2.6682563e+10 Loop time of 8.14159 on 1 procs for 1000 steps with 4000 atoms Performance: 10.612 ns/day, 2.262 hours/ns, 122.826 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25054 | 0.25054 | 0.25054 | 0.0 | 3.08 Neigh | 7.5165 | 7.5165 | 7.5165 | 0.0 | 92.32 Comm | 0.15602 | 0.15602 | 0.15602 | 0.0 | 1.92 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21247 | 0.21247 | 0.21247 | 0.0 | 2.61 Other | | 0.00606 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 142 ave 142 max 142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.919831058122, Press = 20.0700950309381 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 201.1 | 201.1 | 201.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 255.28398 -0.0027919599 0 131.95639 0.0052820588 2.6682563e+10 77000 253.80979 -0.00086429919 0 131.19629 0.0045047665 3.1107255e+10 Loop time of 9.20532 on 1 procs for 1000 steps with 4000 atoms Performance: 9.386 ns/day, 2.557 hours/ns, 108.633 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26509 | 0.26509 | 0.26509 | 0.0 | 2.88 Neigh | 8.5142 | 8.5142 | 8.5142 | 0.0 | 92.49 Comm | 0.16372 | 0.16372 | 0.16372 | 0.0 | 1.78 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25586 | 0.25586 | 0.25586 | 0.0 | 2.78 Other | | 0.006407 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 131 ave 131 max 131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.921483918827, Press = 19.7917976233394 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 232.4 | 232.4 | 232.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 253.80979 -0.00086429919 0 131.19629 0.0045047665 3.1107255e+10 78000 251.2277 -0.0020915183 0 129.86035 0.0038248423 3.6263327e+10 Loop time of 11.1757 on 1 procs for 1000 steps with 4000 atoms Performance: 7.731 ns/day, 3.104 hours/ns, 89.480 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29074 | 0.29074 | 0.29074 | 0.0 | 2.60 Neigh | 10.41 | 10.41 | 10.41 | 0.0 | 93.15 Comm | 0.24287 | 0.24287 | 0.24287 | 0.0 | 2.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22562 | 0.22562 | 0.22562 | 0.0 | 2.02 Other | | 0.006564 | | | 0.06 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: 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 = 252.926891721078, Press = 19.5211049976312 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 268.8 | 268.8 | 268.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 251.2277 -0.0020915183 0 129.86035 0.0038248423 3.6263327e+10 79000 256.48544 -0.015231089 0 132.565 0.0033508082 4.2258162e+10 Loop time of 12.0095 on 1 procs for 1000 steps with 4000 atoms Performance: 7.194 ns/day, 3.336 hours/ns, 83.268 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2114 | 0.2114 | 0.2114 | 0.0 | 1.76 Neigh | 11.302 | 11.302 | 11.302 | 0.0 | 94.11 Comm | 0.28273 | 0.28273 | 0.28273 | 0.0 | 2.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20703 | 0.20703 | 0.20703 | 0.0 | 1.72 Other | | 0.006216 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 118 ave 118 max 118 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 = 252.928538475982, Press = 19.2577104713743 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 306.9 | 306.9 | 306.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 256.48544 -0.015231089 0 132.565 0.0033508082 4.2258162e+10 80000 250.47413 -0.0069223507 0 129.46599 0.0028080538 4.9241063e+10 Loop time of 13.6489 on 1 procs for 1000 steps with 4000 atoms Performance: 6.330 ns/day, 3.791 hours/ns, 73.266 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22236 | 0.22236 | 0.22236 | 0.0 | 1.63 Neigh | 12.864 | 12.864 | 12.864 | 0.0 | 94.25 Comm | 0.29002 | 0.29002 | 0.29002 | 0.0 | 2.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26624 | 0.26624 | 0.26624 | 0.0 | 1.95 Other | | 0.006308 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 110 ave 110 max 110 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 = 252.928306776856, Press = 19.001323689161 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 360.1 | 360.1 | 360.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 250.47413 -0.0069223507 0 129.46599 0.0028080538 4.9241063e+10 81000 251.74001 -0.0073484679 0 130.11991 0.0024221619 5.7374954e+10 Loop time of 15.7434 on 1 procs for 1000 steps with 4000 atoms Performance: 5.488 ns/day, 4.373 hours/ns, 63.519 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31174 | 0.31174 | 0.31174 | 0.0 | 1.98 Neigh | 14.922 | 14.922 | 14.922 | 0.0 | 94.78 Comm | 0.30623 | 0.30623 | 0.30623 | 0.0 | 1.95 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1977 | 0.1977 | 0.1977 | 0.0 | 1.26 Other | | 0.006004 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 110 ave 110 max 110 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 = 252.935635530891, Press = 18.7516694279955 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 416.7 | 416.7 | 416.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 251.74001 -0.0073484679 0 130.11991 0.0024221619 5.7374954e+10 82000 248.52222 -0.012620946 0 128.45133 0.0020532566 6.6845766e+10 Loop time of 18.587 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.163 hours/ns, 53.801 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29937 | 0.29937 | 0.29937 | 0.0 | 1.61 Neigh | 17.579 | 17.579 | 17.579 | 0.0 | 94.58 Comm | 0.39812 | 0.39812 | 0.39812 | 0.0 | 2.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30384 | 0.30384 | 0.30384 | 0.0 | 1.63 Other | | 0.006302 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 105 ave 105 max 105 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 = 252.940983377428, Press = 18.5084864262169 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 476.1 | 476.1 | 476.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 248.52222 -0.012620946 0 128.45133 0.0020532566 6.6845766e+10 83000 251.83458 -0.0043649204 0 130.17178 0.0017862488 7.7833879e+10 Loop time of 21.5138 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.976 hours/ns, 46.482 timesteps/s 44.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32593 | 0.32593 | 0.32593 | 0.0 | 1.51 Neigh | 20.468 | 20.468 | 20.468 | 0.0 | 95.14 Comm | 0.47161 | 0.47161 | 0.47161 | 0.0 | 2.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24216 | 0.24216 | 0.24216 | 0.0 | 1.13 Other | | 0.006321 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.941527443152, Press = 18.2715267718055 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 559.8 | 559.8 | 559.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 251.83458 -0.0043649204 0 130.17178 0.0017862488 7.7833879e+10 84000 253.59535 -0.0010118677 0 131.0853 0.0015449774 9.0624195e+10 Loop time of 23.7669 on 1 procs for 1000 steps with 4000 atoms Performance: 3.635 ns/day, 6.602 hours/ns, 42.075 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31601 | 0.31601 | 0.31601 | 0.0 | 1.33 Neigh | 22.637 | 22.637 | 22.637 | 0.0 | 95.25 Comm | 0.60027 | 0.60027 | 0.60027 | 0.0 | 2.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19125 | 0.19125 | 0.19125 | 0.0 | 0.80 Other | | 0.02236 | | | 0.09 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.940222259915, Press = 18.0405550437064 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 646 | 646 | 646 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 253.59535 -0.0010118677 0 131.0853 0.0015449774 9.0624195e+10 85000 255.18742 -0.00024757673 0 131.90902 0.0013352153 1.0552136e+11 Loop time of 28.2444 on 1 procs for 1000 steps with 4000 atoms Performance: 3.059 ns/day, 7.846 hours/ns, 35.405 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2794 | 0.2794 | 0.2794 | 0.0 | 0.99 Neigh | 27.11 | 27.11 | 27.11 | 0.0 | 95.99 Comm | 0.67907 | 0.67907 | 0.67907 | 0.0 | 2.40 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16933 | 0.16933 | 0.16933 | 0.0 | 0.60 Other | | 0.006099 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.943444272779, Press = 17.8153474949929 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 748.3 | 748.3 | 748.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 255.18742 -0.00024757673 0 131.90902 0.0013352153 1.0552136e+11 86000 251.10072 -8.2853539e-05 0 129.79672 0.001128206 1.228835e+11 Loop time of 34.0675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.463 hours/ns, 29.353 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29429 | 0.29429 | 0.29429 | 0.0 | 0.86 Neigh | 32.702 | 32.702 | 32.702 | 0.0 | 95.99 Comm | 0.77526 | 0.77526 | 0.77526 | 0.0 | 2.28 Output | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.00 Modify | 0.26662 | 0.26662 | 0.26662 | 0.0 | 0.78 Other | | 0.02811 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.954210593952, Press = 17.5956913158905 Setting up Verlet run ... Unit style p : 0.001 Per MPI rank memory allocation (min/avg/max) = 998.5 | 998.5 | 998.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 276.80154 -0.00062818977 0 143.08122 0.0010848061 1.408787e+11 87000 265.65823 -0.00034112067 0 137.32141 0.00089518361 1.6384857e+11 Loop time of 41.6493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.569 hours/ns, 24.010 timesteps/s 45.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19566 | 0.19566 | 0.19566 | 0.0 | 0.47 Neigh | 40.325 | 40.325 | 40.325 | 0.0 | 96.82 Comm | 0.89965 | 0.89965 | 0.89965 | 0.0 | 2.16 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22345 | 0.22345 | 0.22345 | 0.0 | 0.54 Other | | 0.005878 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 82 ave 82 max 82 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 = 272.738064273796, Press = 18.7130006039962 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1150 | 1150 | 1150 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 265.65823 -0.00034112067 0 137.32141 0.00089518361 1.6384857e+11 88000 273.58831 -0.00014967631 0 141.42075 0.0007926944 1.9055709e+11 Loop time of 52.1835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.495 hours/ns, 19.163 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2926 | 0.2926 | 0.2926 | 0.0 | 0.56 Neigh | 50.415 | 50.415 | 50.415 | 0.0 | 96.61 Comm | 1.2777 | 1.2777 | 1.2777 | 0.0 | 2.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.192 | 0.192 | 0.192 | 0.0 | 0.37 Other | | 0.006082 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 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 = 272.737992047584, Press = 18.4878243353951 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1345 | 1345 | 1345 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 273.58831 -0.00014967631 0 141.42075 0.0007926944 1.9055709e+11 89000 274.23637 -0.0001202739 0 141.75576 0.00068317413 2.2162929e+11 Loop time of 49.4442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.747 ns/day, 13.735 hours/ns, 20.225 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23393 | 0.23393 | 0.23393 | 0.0 | 0.47 Neigh | 47.731 | 47.731 | 47.731 | 0.0 | 96.53 Comm | 1.3046 | 1.3046 | 1.3046 | 0.0 | 2.64 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.31 Other | | 0.02251 | | | 0.05 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: 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 = 272.737133005964, Press = 18.2680016080383 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1560 | 1560 | 1560 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 274.23637 -0.0001202739 0 141.75576 0.00068317413 2.2162929e+11 90000 277.39906 -0.00030804693 0 143.3904 0.00059410237 2.5779569e+11 Loop time of 53.0514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.736 hours/ns, 18.850 timesteps/s 55.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20476 | 0.20476 | 0.20476 | 0.0 | 0.39 Neigh | 51.32 | 51.32 | 51.32 | 0.0 | 96.74 Comm | 1.3435 | 1.3435 | 1.3435 | 0.0 | 2.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.31 Other | | 0.0213 | | | 0.04 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: 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 = 272.746111144516, Press = 18.053343916856 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1811 | 1811 | 1811 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 277.39906 -0.00030804693 0 143.3904 0.00059410237 2.5779569e+11 91000 263.69044 -0.00047776456 0 136.30409 0.00048581772 2.9967559e+11 Loop time of 67.1845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.662 hours/ns, 14.884 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.271 | 0.271 | 0.271 | 0.0 | 0.40 Neigh | 65.04 | 65.04 | 65.04 | 0.0 | 96.81 Comm | 1.6587 | 1.6587 | 1.6587 | 0.0 | 2.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20561 | 0.20561 | 0.20561 | 0.0 | 0.31 Other | | 0.008704 | | | 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: 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 = 272.736713868093, Press = 17.8436714034934 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2103 | 2103 | 2103 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 263.69044 -0.00047776456 0 136.30409 0.00048581772 2.9967559e+11 92000 270.63806 -0.00015860118 0 139.89572 0.00042909812 3.4822969e+11 Loop time of 96.2074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.724 hours/ns, 10.394 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26782 | 0.26782 | 0.26782 | 0.0 | 0.28 Neigh | 92.872 | 92.872 | 92.872 | 0.0 | 96.53 Comm | 2.7734 | 2.7734 | 2.7734 | 0.0 | 2.88 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 |