LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 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) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -111.62382 0 19.232283 1758.4934 79482.641 1000 250.33065 -24.285723 0 105.11303 3543.295 116374.8 Loop time of 58.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.321 hours/ns, 17.020 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.439 | 56.439 | 56.439 | 0.0 | 96.06 Neigh | 1.5081 | 1.5081 | 1.5081 | 0.0 | 2.57 Comm | 0.084696 | 0.084696 | 0.084696 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59117 | 0.59117 | 0.59117 | 0.0 | 1.01 Other | | 0.1318 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 372081 ave 372081 max 372081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372081 Ave neighs/atom = 93.0203 Neighbor list builds = 17 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) = 5.418 | 5.418 | 5.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 250.33065 -24.285723 0 105.11303 3543.295 116374.8 2000 255.68893 -21.915999 0 110.25251 1797.6911 158122.96 Loop time of 49.9826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.884 hours/ns, 20.007 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.086 | 47.086 | 47.086 | 0.0 | 94.20 Neigh | 1.6751 | 1.6751 | 1.6751 | 0.0 | 3.35 Comm | 0.31843 | 0.31843 | 0.31843 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.75124 | 0.75124 | 0.75124 | 0.0 | 1.50 Other | | 0.152 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6472 ave 6472 max 6472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266464 ave 266464 max 266464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266464 Ave neighs/atom = 66.616 Neighbor list builds = 20 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) = 5.421 | 5.421 | 5.421 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 255.68893 -21.915999 0 110.25251 1797.6911 158122.96 3000 253.46376 -18.173468 0 112.84482 1120.6658 202586.07 Loop time of 37.4632 on 1 procs for 1000 steps with 4000 atoms Performance: 2.306 ns/day, 10.406 hours/ns, 26.693 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakkdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.748 | 33.748 | 33.748 | 0.0 | 93.29 Neigh | 1.3519 | 1.3519 | 1.3519 | 0.0 | 3.74 Comm | 0.22579 | 0.22579 | 0.22579 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.70769 | 0.70769 | 0.70769 | 0.0 | 1.96 Other | | 0.1404 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204348 ave 204348 max 204348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204348 Ave neighs/atom = 51.087 Neighbor list builds = 20 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) = 5.424 | 5.424 | 5.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 289.42752 -15.950728 0 133.65763 1311.9406 203492.31 4000 291.36426 -13.857824 0 136.75166 903.08167 254379.22 Loop time of 31.3289 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.919 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.943 | 28.943 | 28.943 | 0.0 | 92.38 Neigh | 1.3277 | 1.3277 | 1.3277 | 0.0 | 4.24 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.8151 | 0.8151 | 0.8151 | 0.0 | 2.60 Other | | 0.1164 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5229 ave 5229 max 5229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160424 ave 160424 max 160424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160424 Ave neighs/atom = 40.106 Neighbor list builds = 20 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) = 5.427 | 5.427 | 5.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 291.36426 -13.857824 0 136.75166 903.08167 254379.22 5000 292.00281 -10.535828 0 140.40373 697.16369 313333.97 Loop time of 25.5471 on 1 procs for 1000 steps with 4000 atoms Performance: 3.382 ns/day, 7.096 hours/ns, 39.143 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.393 | 23.393 | 23.393 | 0.0 | 91.57 Neigh | 1.1074 | 1.1074 | 1.1074 | 0.0 | 4.33 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.72704 | 0.72704 | 0.72704 | 0.0 | 2.85 Other | | 0.1874 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4837 ave 4837 max 4837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129853 ave 129853 max 129853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129853 Ave neighs/atom = 32.4633 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 295.553586047416, Press = 707.106463809833 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.431 | 5.431 | 5.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 292.00281 -10.535828 0 140.40373 697.16369 313333.97 6000 293.71414 -8.9736858 0 142.85048 541.42984 381918.19 Loop time of 20.7522 on 1 procs for 1000 steps with 4000 atoms Performance: 4.163 ns/day, 5.765 hours/ns, 48.188 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.921 | 18.921 | 18.921 | 0.0 | 91.18 Neigh | 0.99654 | 0.99654 | 0.99654 | 0.0 | 4.80 Comm | 0.14593 | 0.14593 | 0.14593 | 0.0 | 0.70 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.59451 | 0.59451 | 0.59451 | 0.0 | 2.86 Other | | 0.09425 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104874 ave 104874 max 104874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104874 Ave neighs/atom = 26.2185 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 292.913130355435, Press = 619.210309417961 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.436 | 5.436 | 5.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 293.71414 -8.9736858 0 142.85048 541.42984 381918.19 7000 294.66518 -7.9983854 0 144.31738 419.37733 461951.49 Loop time of 16.9352 on 1 procs for 1000 steps with 4000 atoms Performance: 5.102 ns/day, 4.704 hours/ns, 59.049 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.03 | 15.03 | 15.03 | 0.0 | 88.75 Neigh | 0.79086 | 0.79086 | 0.79086 | 0.0 | 4.67 Comm | 0.23876 | 0.23876 | 0.23876 | 0.0 | 1.41 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.76399 | 0.76399 | 0.76399 | 0.0 | 4.51 Other | | 0.1115 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85969 ave 85969 max 85969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85969 Ave neighs/atom = 21.4922 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 293.14668837642, Press = 551.153084761919 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.441 | 5.441 | 5.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 294.66518 -7.9983854 0 144.31738 419.37733 461951.49 8000 289.68793 -6.3133068 0 143.42966 331.47067 555549.52 Loop time of 14.902 on 1 procs for 1000 steps with 4000 atoms Performance: 5.798 ns/day, 4.139 hours/ns, 67.105 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.029 | 13.029 | 13.029 | 0.0 | 87.43 Neigh | 0.80953 | 0.80953 | 0.80953 | 0.0 | 5.43 Comm | 0.14094 | 0.14094 | 0.14094 | 0.0 | 0.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.84359 | 0.84359 | 0.84359 | 0.0 | 5.66 Other | | 0.07897 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3723 ave 3723 max 3723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71173 ave 71173 max 71173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71173 Ave neighs/atom = 17.7933 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 293.070612657626, Press = 495.9.100048350189 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.446 | 5.446 | 5.446 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 273.67809 -6.9903095 0 134.47699 310.71108 553520.05 9000 273.50259 -5.7514808 0 135.62511 255.36922 662764.96 Loop time of 12.6496 on 1 procs for 1000 steps with 4000 atoms Performance: 6.830 ns/day, 3.514 hours/ns, 79.054 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.937 | 10.937 | 10.937 | 0.0 | 86.46 Neigh | 0.74968 | 0.74968 | 0.74968 | 0.0 | 5.93 Comm | 0.099666 | 0.099666 | 0.099666 | 0.0 | 0.79 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70156 | 0.70156 | 0.70156 | 0.0 | 5.55 Other | | 0.1618 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3557 ave 3557 max 3557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 14.879 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.179434748945, Press = 416.787206065058 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.452 | 5.452 | 5.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 273.50259 -5.7514808 0 135.62511 255.36922 662764.96 10000 273.2559 -4.7758737 0 136.4732 211.89166 790842.15 Loop time of 11.2391 on 1 procs for 1000 steps with 4000 atoms Performance: 7.687 ns/day, 3.122 hours/ns, 88.975 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4648 | 9.4648 | 9.4648 | 0.0 | 84.21 Neigh | 0.68885 | 0.68885 | 0.68885 | 0.0 | 6.13 Comm | 0.12134 | 0.12134 | 0.12134 | 0.0 | 1.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.85479 | 0.85479 | 0.85479 | 0.0 | 7.61 Other | | 0.1094 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332 ave 3332 max 3332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49983 ave 49983 max 49983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49983 Ave neighs/atom = 12.4957 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.218580550553, Press = 380.776993913198 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.458 | 5.458 | 5.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 273.2559 -4.7758737 0 136.4732 211.89166 790842.15 11000 270.81759 -3.5605901 0 136.42809 176.02852 940612.72 Loop time of 9.58637 on 1 procs for 1000 steps with 4000 atoms Performance: 9.013 ns/day, 2.663 hours/ns, 104.315 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0309 | 8.0309 | 8.0309 | 0.0 | 83.77 Neigh | 0.67205 | 0.67205 | 0.67205 | 0.0 | 7.01 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 1.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.71866 | 0.71866 | 0.71866 | 0.0 | 7.50 Other | | 0.05257 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41362 ave 41362 max 41362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41362 Ave neighs/atom = 10.3405 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.115354034647, Press = 349.654801107264 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.465 | 5.465 | 5.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 270.81759 -3.5605901 0 136.42809 176.02852 940612.72 12000 269.13352 -3.2097234 0 135.90844 143.61702 1117441.1 Loop time of 8.24255 on 1 procs for 1000 steps with 4000 atoms Performance: 10.482 ns/day, 2.290 hours/ns, 121.322 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9826 | 6.9826 | 6.9826 | 0.0 | 84.71 Neigh | 0.47437 | 0.47437 | 0.47437 | 0.0 | 5.76 Comm | 0.1669 | 0.1669 | 0.1669 | 0.0 | 2.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.56615 | 0.56615 | 0.56615 | 0.0 | 6.87 Other | | 0.05246 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2875 ave 2875 max 2875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34733 ave 34733 max 34733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34733 Ave neighs/atom = 8.68325 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.118420001896, Press = 322.869080854713 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.472 | 5.472 | 5.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 269.13352 -3.2097234 0 135.90844 143.61702 1117441.1 13000 272.19992 -2.6395115 0 138.06371 121.41112 1324019.4 Loop time of 7.49995 on 1 procs for 1000 steps with 4000 atoms Performance: 11.520 ns/day, 2.083 hours/ns, 133.334 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0844 | 6.0844 | 6.0844 | 0.0 | 81.13 Neigh | 0.61125 | 0.61125 | 0.61125 | 0.0 | 8.15 Comm | 0.10972 | 0.10972 | 0.10972 | 0.0 | 1.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.64235 | 0.64235 | 0.64235 | 0.0 | 8.56 Other | | 0.05218 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2689 ave 2689 max 2689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29072 ave 29072 max 29072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29072 Ave neighs/atom = 7.268 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.992666130665, Press = 299.303517117564 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 272.19992 -2.6395115 0 138.06371 121.41112 1324019.4 14000 273.64271 -2.5992052 0 138.84981 100.31131 1566812 Loop time of 6.4769 on 1 procs for 1000 steps with 4000 atoms Performance: 13.340 ns/day, 1.799 hours/ns, 154.395 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1763 | 5.1763 | 5.1763 | 0.0 | 79.92 Neigh | 0.40512 | 0.40512 | 0.40512 | 0.0 | 6.25 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 2.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.64661 | 0.64661 | 0.64661 | 0.0 | 9.98 Other | | 0.1164 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2469 ave 2469 max 2469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24383 ave 24383 max 24383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24383 Ave neighs/atom = 6.09575 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.045144751725, Press = 278.569598202796 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.489 | 5.489 | 5.489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 273.64271 -2.5992052 0 138.84981 100.31131 1566812 15000 268.98644 -1.9338316 0 137.10831 84.158033 1851874 Loop time of 5.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 15.011 ns/day, 1.599 hours/ns, 173.735 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.614 | 4.614 | 4.614 | 0.0 | 80.16 Neigh | 0.3657 | 0.3657 | 0.3657 | 0.0 | 6.35 Comm | 0.050823 | 0.050823 | 0.050823 | 0.0 | 0.88 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.64985 | 0.64985 | 0.64985 | 0.0 | 11.29 Other | | 0.07546 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2288 ave 2288 max 2288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20462 ave 20462 max 20462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20462 Ave neighs/atom = 5.1155 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.036075262723, Press = 260.177616441956 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 268.98644 -1.9338316 0 137.10831 84.158033 1851874 16000 271.43625 -1.798541 0 138.50993 70.766662 2186674.5 Loop time of 5.0051 on 1 procs for 1000 steps with 4000 atoms Performance: 17.262 ns/day, 1.390 hours/ns, 199.796 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6949 | 3.6949 | 3.6949 | 0.0 | 73.82 Neigh | 0.43996 | 0.43996 | 0.43996 | 0.0 | 8.79 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.77725 | 0.77725 | 0.77725 | 0.0 | 15.53 Other | | 0.07493 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2199 ave 2199 max 2199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17289 ave 17289 max 17289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17289 Ave neighs/atom = 4.32225 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.063816354456, Press = 243.778898587269 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.519 | 5.519 | 5.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 271.43625 -1.798541 0 138.50993 70.766662 2186674.5 17000 266.08922 -1.4924736 0 136.05206 58.260129 2578306.6 Loop time of 4.91449 on 1 procs for 1000 steps with 4000 atoms Performance: 17.581 ns/day, 1.365 hours/ns, 203.480 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4969 | 3.4969 | 3.4969 | 0.0 | 71.15 Neigh | 0.4481 | 0.4481 | 0.4481 | 0.0 | 9.12 Comm | 0.093175 | 0.093175 | 0.093175 | 0.0 | 1.90 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.82537 | 0.82537 | 0.82537 | 0.0 | 16.79 Other | | 0.05092 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2031 ave 2031 max 2031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14583 ave 14583 max 14583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14583 Ave neighs/atom = 3.64575 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.053951802591, Press = 229.055436063294 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.542 | 5.542 | 5.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 266.08922 -1.4924736 0 136.05206 58.260129 2578306.6 18000 272.01109 -1.2528106 0 139.3528 50.528126 3035133.2 Loop time of 4.15707 on 1 procs for 1000 steps with 4000 atoms Performance: 20.784 ns/day, 1.155 hours/ns, 240.554 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8489 | 2.8489 | 2.8489 | 0.0 | 68.53 Neigh | 0.27994 | 0.27994 | 0.27994 | 0.0 | 6.73 Comm | 0.080178 | 0.080178 | 0.080178 | 0.0 | 1.93 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.78537 | 0.78537 | 0.78537 | 0.0 | 18.89 Other | | 0.1626 | | | 3.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1911 ave 1911 max 1911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12249 ave 12249 max 12249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12249 Ave neighs/atom = 3.06225 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.996683360405, Press = 215.777301966094 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 272.01109 -1.2528106 0 139.3528 50.528126 3035133.2 19000 271.94205 -0.84808251 0 139.72184 43.136679 3571344.4 Loop time of 3.87523 on 1 procs for 1000 steps with 4000 atoms Performance: 22.295 ns/day, 1.076 hours/ns, 258.049 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5336 | 2.5336 | 2.5336 | 0.0 | 65.38 Neigh | 0.38108 | 0.38108 | 0.38108 | 0.0 | 9.83 Comm | 0.015605 | 0.015605 | 0.015605 | 0.0 | 0.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.87869 | 0.87869 | 0.87869 | 0.0 | 22.67 Other | | 0.06619 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1833 ave 1833 max 1833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10353 ave 10353 max 10353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10353 Ave neighs/atom = 2.58825 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.957409938376, Press = 203.789542935542 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.583 | 5.583 | 5.583 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 271.94205 -0.84808251 0 139.72184 43.136679 3571344.4 20000 273.00893 -0.80759396 0 140.31381 36.650443 4199171.8 Loop time of 3.1923 on 1 procs for 1000 steps with 4000 atoms Performance: 27.065 ns/day, 0.887 hours/ns, 313.254 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8493 | 1.8493 | 1.8493 | 0.0 | 57.93 Neigh | 0.36227 | 0.36227 | 0.36227 | 0.0 | 11.35 Comm | 0.06314 | 0.06314 | 0.06314 | 0.0 | 1.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.83161 | 0.83161 | 0.83161 | 0.0 | 26.05 Other | | 0.08593 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1763 ave 1763 max 1763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8661 ave 8661 max 8661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8661 Ave neighs/atom = 2.16525 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 272.93126239103, Press = 192.912699917347 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 273.00893 -0.80759396 0 140.31381 36.650443 4199171.8 21000 273.45186 -0.488902 0 140.86146 31.37778 4936608.7 Loop time of 3.18341 on 1 procs for 1000 steps with 4000 atoms Performance: 27.141 ns/day, 0.884 hours/ns, 314.128 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8063 | 1.8063 | 1.8063 | 0.0 | 56.74 Neigh | 0.263 | 0.263 | 0.263 | 0.0 | 8.26 Comm | 0.050623 | 0.050623 | 0.050623 | 0.0 | 1.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.99772 | 0.99772 | 0.99772 | 0.0 | 31.34 Other | | 0.06579 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1601 ave 1601 max 1601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7317 ave 7317 max 7317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7317 Ave neighs/atom = 1.82925 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.931047824043, Press = 183.02486427143 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.632 | 5.632 | 5.632 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 273.45186 -0.488902 0 140.86146 31.37778 4936608.7 22000 264.10039 -0.59457443 0 135.92191 25.68058 5800494.9 Loop time of 2.95558 on 1 procs for 1000 steps with 4000 atoms Performance: 29.233 ns/day, 0.821 hours/ns, 338.343 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8269 | 1.8269 | 1.8269 | 0.0 | 61.81 Neigh | 0.23598 | 0.23598 | 0.23598 | 0.0 | 7.98 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 3.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.74092 | 0.74092 | 0.74092 | 0.0 | 25.07 Other | | 0.04984 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1554 ave 1554 max 1554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6220 ave 6220 max 6220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6220 Ave neighs/atom = 1.555 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 272.974954557296, Press = 173.994709901726 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.668 | 5.668 | 5.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 264.10039 -0.59457443 0 135.92191 25.68058 5800494.9 23000 274.45879 -0.56092766 0 141.30993 22.539614 6811227.6 Loop time of 2.85898 on 1 procs for 1000 steps with 4000 atoms Performance: 30.221 ns/day, 0.794 hours/ns, 349.776 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6285 | 1.6285 | 1.6285 | 0.0 | 56.96 Neigh | 0.33897 | 0.33897 | 0.33897 | 0.0 | 11.86 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.77275 | 0.77275 | 0.77275 | 0.0 | 27.03 Other | | 0.1054 | | | 3.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5502 ave 5502 max 5502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5502 Ave neighs/atom = 1.3755 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.962327093019, Press = 165.726150745979 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.709 | 5.709 | 5.709 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 274.45879 -0.56092766 0 141.30993 22.539614 6811227.6 24000 273.55189 -0.48406827 0 140.918 19.005651 7994326.2 Loop time of 2.6722 on 1 procs for 1000 steps with 4000 atoms Performance: 32.333 ns/day, 0.742 hours/ns, 374.224 timesteps/s 21.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 53.68 Neigh | 0.26621 | 0.26621 | 0.26621 | 0.0 | 9.96 Comm | 0.012985 | 0.012985 | 0.012985 | 0.0 | 0.49 Output | 0.024051 | 0.024051 | 0.024051 | 0.0 | 0.90 Modify | 0.78101 | 0.78101 | 0.78101 | 0.0 | 29.23 Other | | 0.1534 | | | 5.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1394 ave 1394 max 1394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4611 ave 4611 max 4611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4611 Ave neighs/atom = 1.15275 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 272.957379336047, Press = 158.131750255949 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.753 | 5.753 | 5.753 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 273.55189 -0.48406827 0 140.918 19.005651 7994326.2 25000 274.63442 -0.40966839 0 141.55197 16.309963 9378088.6 Loop time of 2.51172 on 1 procs for 1000 steps with 4000 atoms Performance: 34.399 ns/day, 0.698 hours/ns, 398.133 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3233 | 1.3233 | 1.3233 | 0.0 | 52.69 Neigh | 0.2177 | 0.2177 | 0.2177 | 0.0 | 8.67 Comm | 0.044494 | 0.044494 | 0.044494 | 0.0 | 1.77 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.88502 | 0.88502 | 0.88502 | 0.0 | 35.24 Other | | 0.04115 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3853 ave 3853 max 3853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3853 Ave neighs/atom = 0.96325 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 272.971442947149, Press = 151.139203563371 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.801 | 5.801 | 5.801 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 274.63442 -0.40966839 0 141.55197 16.309963 9378088.6 26000 279.50448 -0.38013184 0 144.0989 14.11649 10999702 Loop time of 2.34707 on 1 procs for 1000 steps with 4000 atoms Performance: 36.812 ns/day, 0.652 hours/ns, 426.062 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1352 | 1.1352 | 1.1352 | 0.0 | 48.37 Neigh | 0.29755 | 0.29755 | 0.29755 | 0.0 | 12.68 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.85319 | 0.85319 | 0.85319 | 0.0 | 36.35 Other | | 0.04935 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1164 ave 1164 max 1164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3304 ave 3304 max 3304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3304 Ave neighs/atom = 0.826 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 273.017490188465, Press = 144.687880459425 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.854 | 5.854 | 5.854 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 279.50448 -0.38013184 0 144.0989 14.11649 10999702 27000 267.02374 -0.34321011 0 137.68438 11.459017 12889933 Loop time of 2.23244 on 1 procs for 1000 steps with 4000 atoms Performance: 38.702 ns/day, 0.620 hours/ns, 447.941 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 61.58 Neigh | 0.10558 | 0.10558 | 0.10558 | 0.0 | 4.73 Comm | 0.010914 | 0.010914 | 0.010914 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.6925 | 0.6925 | 0.6925 | 0.0 | 31.02 Other | | 0.04865 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2820 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2820 Ave neighs/atom = 0.705 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 273.01027293594, Press = 138.715704151475 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.942 | 5.942 | 5.942 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 267.02374 -0.34321011 0 137.68438 11.459017 12889933 28000 274.18569 -0.33767282 0 141.39201 10.058757 15097965 Loop time of 2.13856 on 1 procs for 1000 steps with 4000 atoms Performance: 40.401 ns/day, 0.594 hours/ns, 467.605 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 53.10 Neigh | 0.099668 | 0.099668 | 0.099668 | 0.0 | 4.66 Comm | 0.010457 | 0.010457 | 0.010457 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.82043 | 0.82043 | 0.82043 | 0.0 | 38.36 Other | | 0.07239 | | | 3.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1041 ave 1041 max 1041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2369 ave 2369 max 2369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2369 Ave neighs/atom = 0.59225 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 273.002953473558, Press = 133.180282030133 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.006 | 6.006 | 6.006 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 274.18569 -0.33767282 0 141.39201 10.058757 15097965 29000 276.28859 -0.21593951 0 142.60076 8.6810717 17680380 Loop time of 2.13211 on 1 procs for 1000 steps with 4000 atoms Performance: 40.523 ns/day, 0.592 hours/ns, 469.019 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92584 | 0.92584 | 0.92584 | 0.0 | 43.42 Neigh | 0.19083 | 0.19083 | 0.19083 | 0.0 | 8.95 Comm | 0.010093 | 0.010093 | 0.010093 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.93288 | 0.93288 | 0.93288 | 0.0 | 43.75 Other | | 0.07244 | | | 3.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2029 ave 2029 max 2029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2029 Ave neighs/atom = 0.50725 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 272.995919861019, Press = 128.03875100866 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.112 | 6.112 | 6.112 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 276.28859 -0.21593951 0 142.60076 8.6810717 17680380 30000 271.30322 -0.21473154 0 140.02498 7.2431027 20704648 Loop time of 2.01463 on 1 procs for 1000 steps with 4000 atoms Performance: 42.886 ns/day, 0.560 hours/ns, 496.368 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84849 | 0.84849 | 0.84849 | 0.0 | 42.12 Neigh | 0.19177 | 0.19177 | 0.19177 | 0.0 | 9.52 Comm | 0.073742 | 0.073742 | 0.073742 | 0.0 | 3.66 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.83643 | 0.83643 | 0.83643 | 0.0 | 41.52 Other | | 0.06417 | | | 3.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 950 ave 950 max 950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1726 Ave neighs/atom = 0.4315 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 273.003952132743, Press = 123.253205998006 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.229 | 6.229 | 6.229 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 271.30322 -0.21473154 0 140.02498 7.2431027 20704648 31000 272.78867 -0.10360049 0 140.90395 6.2460096 24234309 Loop time of 1.98566 on 1 procs for 1000 steps with 4000 atoms Performance: 43.512 ns/day, 0.552 hours/ns, 503.612 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60236 | 0.60236 | 0.60236 | 0.0 | 30.34 Neigh | 0.32075 | 0.32075 | 0.32075 | 0.0 | 16.15 Comm | 0.04147 | 0.04147 | 0.04147 | 0.0 | 2.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 1.0049 | 1.0049 | 1.0049 | 0.0 | 50.61 Other | | 0.01613 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 913 ave 913 max 913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1504 ave 1504 max 1504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1504 Ave neighs/atom = 0.376 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 273.017066470587, Press = 118.789884622558 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.359 | 6.359 | 6.359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 272.78867 -0.10360049 0 140.90395 6.2460096 24234309 32000 270.59757 -0.19650879 0 139.67844 5.2670867 28355048 Loop time of 1.90541 on 1 procs for 1000 steps with 4000 atoms Performance: 45.345 ns/day, 0.529 hours/ns, 524.821 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78232 | 0.78232 | 0.78232 | 0.0 | 41.06 Neigh | 0.17241 | 0.17241 | 0.17241 | 0.0 | 9.05 Comm | 0.0335 | 0.0335 | 0.0335 | 0.0 | 1.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.90097 | 0.90097 | 0.90097 | 0.0 | 47.28 Other | | 0.01618 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 870 ave 870 max 870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1250 Ave neighs/atom = 0.3125 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 273.007877598465, Press = 114.619226144188 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.502 | 6.502 | 6.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 270.59757 -0.19650879 0 139.67844 5.2670867 28355048 33000 273.47725 -0.09616813 0 141.26732 4.5661094 33167965 Loop time of 1.86794 on 1 procs for 1000 steps with 4000 atoms Performance: 46.254 ns/day, 0.519 hours/ns, 535.349 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69286 | 0.69286 | 0.69286 | 0.0 | 37.09 Neigh | 0.24597 | 0.24597 | 0.24597 | 0.0 | 13.17 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 6.06 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.77617 | 0.77617 | 0.77617 | 0.0 | 41.55 Other | | 0.0397 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 831 ave 831 max 831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1121 ave 1121 max 1121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1121 Ave neighs/atom = 0.28025 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 273.009549681397, Press = 110.715742834521 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.658 | 6.658 | 6.658 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 273.47725 -0.09616813 0 141.26732 4.5661094 33167965 34000 268.87495 -0.09417671 0 138.89033 3.8290891 38801133 Loop time of 1.86981 on 1 procs for 1000 steps with 4000 atoms Performance: 46.208 ns/day, 0.519 hours/ns, 534.813 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70155 | 0.70155 | 0.70155 | 0.0 | 37.52 Neigh | 0.22606 | 0.22606 | 0.22606 | 0.0 | 12.09 Comm | 0.065706 | 0.065706 | 0.065706 | 0.0 | 3.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.76465 | 0.76465 | 0.76465 | 0.0 | 40.89 Other | | 0.1118 | | | 5.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 918 ave 918 max 918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918 Ave neighs/atom = 0.2295 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 273.025302026989, Press = 107.056243160351 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.829 | 6.829 | 6.829 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 268.87495 -0.09417671 0 138.89033 3.8290891 38801133 35000 272.61468 -0.12136378 0 140.79625 3.317698 45360597 Loop time of 1.78707 on 1 procs for 1000 steps with 4000 atoms Performance: 48.347 ns/day, 0.496 hours/ns, 559.574 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47601 | 0.47601 | 0.47601 | 0.0 | 26.64 Neigh | 0.29788 | 0.29788 | 0.29788 | 0.0 | 16.67 Comm | 0.040968 | 0.040968 | 0.040968 | 0.0 | 2.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.93262 | 0.93262 | 0.93262 | 0.0 | 52.19 Other | | 0.03957 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 749 ave 749 max 749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 737 ave 737 max 737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737 Ave neighs/atom = 0.18425 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 273.031746629545, Press = 103.619212352197 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.08 | 7.08 | 7.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 272.61468 -0.12136378 0 140.79625 3.317698 45360597 36000 278.48301 -0.0095143542 0 143.94151 2.9096973 53012858 Loop time of 1.72647 on 1 procs for 1000 steps with 4000 atoms Performance: 50.044 ns/day, 0.480 hours/ns, 579.218 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69269 | 0.69269 | 0.69269 | 0.0 | 40.12 Neigh | 0.32537 | 0.32537 | 0.32537 | 0.0 | 18.85 Comm | 0.032389 | 0.032389 | 0.032389 | 0.0 | 1.88 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.60442 | 0.60442 | 0.60442 | 0.0 | 35.01 Other | | 0.07157 | | | 4.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 659 ave 659 max 659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 659 Ave neighs/atom = 0.16475 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 273.019310725355, Press = 100.386329493304 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.358 | 7.358 | 7.358 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 278.48301 -0.0095143542 0 143.94151 2.9096973 53012858 37000 274.12407 0.020524486 0 141.71836 2.4568334 61972188 Loop time of 1.89896 on 1 procs for 1000 steps with 4000 atoms Performance: 45.499 ns/day, 0.527 hours/ns, 526.605 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48617 | 0.48617 | 0.48617 | 0.0 | 25.60 Neigh | 0.33955 | 0.33955 | 0.33955 | 0.0 | 17.88 Comm | 0.040141 | 0.040141 | 0.040141 | 0.0 | 2.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.89724 | 0.89724 | 0.89724 | 0.0 | 47.25 Other | | 0.1358 | | | 7.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 615 ave 615 max 615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 542 Ave neighs/atom = 0.1355 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 273.053950487655, Press = 97.3413834975173 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.586 | 7.586 | 7.586 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 274.12407 0.020524486 0 141.71836 2.4568334 61972188 38000 275.07623 -0.033546445 0 142.15647 2.1026476 72372231 Loop time of 1.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 50.636 ns/day, 0.474 hours/ns, 586.063 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61245 | 0.61245 | 0.61245 | 0.0 | 35.89 Neigh | 0.31319 | 0.31319 | 0.31319 | 0.0 | 18.36 Comm | 0.055952 | 0.055952 | 0.055952 | 0.0 | 3.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.68511 | 0.68511 | 0.68511 | 0.0 | 40.15 Other | | 0.03956 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 575 ave 575 max 575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 468 ave 468 max 468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468 Ave neighs/atom = 0.117 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 273.02982799009, Press = 94.4684728803508 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.005 | 8.005 | 8.005 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 275.07623 -0.033546445 0 142.15647 2.1026476 72372231 39000 267.63585 -0.038340556 0 138.30566 1.7498956 84556776 Loop time of 1.7538 on 1 procs for 1000 steps with 4000 atoms Performance: 49.264 ns/day, 0.487 hours/ns, 570.191 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31119 | 0.31119 | 0.31119 | 0.0 | 17.74 Neigh | 0.35068 | 0.35068 | 0.35068 | 0.0 | 20.00 Comm | 0.063632 | 0.063632 | 0.063632 | 0.0 | 3.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.98911 | 0.98911 | 0.98911 | 0.0 | 56.40 Other | | 0.03916 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 555 ave 555 max 555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398 Ave neighs/atom = 0.0995 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 273.039055964285, Press = 91.7548173684512 Setting up Verlet run ... Unit style : metal Current step : 39000 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 39000 267.63585 -0.038340556 0 138.30566 1.7498956 84556776 40000 271.39362 -0.065917868 0 140.22052 1.5195396 98725135 Loop time of 1.7995 on 1 procs for 1000 steps with 4000 atoms Performance: 48.013 ns/day, 0.500 hours/ns, 555.709 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51706 | 0.51706 | 0.51706 | 0.0 | 28.73 Neigh | 0.3432 | 0.3432 | 0.3432 | 0.0 | 19.07 Comm | 0.0075641 | 0.0075641 | 0.0075641 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.7407 | 0.7407 | 0.7407 | 0.0 | 41.16 Other | | 0.191 | | | 10.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 377 ave 377 max 377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377 Ave neighs/atom = 0.09425 Neighbor list builds = 45 Dangerous builds = 0 flag: Temp = 273.032294125662, Press = 89.1877529823944 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.887 | 8.887 | 8.887 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 271.39362 -0.065917868 0 140.22052 1.5195396 98725135 41000 274.18602 -0.051589563 0 141.67827 1.3140163 1.1523874e+08 Loop time of 1.89652 on 1 procs for 1000 steps with 4000 atoms Performance: 45.557 ns/day, 0.527 hours/ns, 527.281 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62127 | 0.62127 | 0.62127 | 0.0 | 32.76 Neigh | 0.43068 | 0.43068 | 0.43068 | 0.0 | 22.71 Comm | 0.039612 | 0.039612 | 0.039612 | 0.0 | 2.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.70167 | 0.70167 | 0.70167 | 0.0 | 37.00 Other | | 0.1033 | | | 5.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 490 ave 490 max 490 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 = 47 Dangerous builds = 0 flag: Temp = 273.023978114332, Press = 86.7563272019511 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.336 | 9.336 | 9.336 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 274.18602 -0.051589563 0 141.67827 1.3140163 1.1523874e+08 42000 274.32617 -0.031535481 0 141.77077 1.1260201 1.3449201e+08 Loop time of 1.98385 on 1 procs for 1000 steps with 4000 atoms Performance: 43.552 ns/day, 0.551 hours/ns, 504.070 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50814 | 0.50814 | 0.50814 | 0.0 | 25.61 Neigh | 0.20815 | 0.20815 | 0.20815 | 0.0 | 10.49 Comm | 0.087429 | 0.087429 | 0.087429 | 0.0 | 4.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.0854 | 1.0854 | 1.0854 | 0.0 | 54.71 Other | | 0.09475 | | | 4.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 469 ave 469 max 469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263 ave 263 max 263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263 Ave neighs/atom = 0.06575 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 273.00436090098, Press = 84.4504804057529 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.949 | 9.949 | 9.949 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 274.32617 -0.031535481 0 141.77077 1.1260201 1.3449201e+08 43000 276.22635 -0.025899865 0 142.75862 0.97104384 1.569548e+08 Loop time of 1.81575 on 1 procs for 1000 steps with 4000 atoms Performance: 47.584 ns/day, 0.504 hours/ns, 550.738 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70501 | 0.70501 | 0.70501 | 0.0 | 38.83 Neigh | 0.12375 | 0.12375 | 0.12375 | 0.0 | 6.82 Comm | 0.031284 | 0.031284 | 0.031284 | 0.0 | 1.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.91741 | 0.91741 | 0.91741 | 0.0 | 50.53 Other | | 0.03826 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 440 ave 440 max 440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210 Ave neighs/atom = 0.0525 Neighbor list builds = 52 Dangerous builds = 0 flag: Temp = 273.00544838335, Press = 82.2611889197066 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 276.22635 -0.025899865 0 142.75862 0.97104384 1.569548e+08 44000 265.12414 -0.033313352 0 137.01236 0.7990688 1.8317359e+08 Loop time of 1.96382 on 1 procs for 1000 steps with 4000 atoms Performance: 43.996 ns/day, 0.546 hours/ns, 509.211 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.265 | 0.265 | 0.265 | 0.0 | 13.49 Neigh | 1.1207 | 1.1207 | 1.1207 | 0.0 | 57.07 Comm | 0.055191 | 0.055191 | 0.055191 | 0.0 | 2.81 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45255 | 0.45255 | 0.45255 | 0.0 | 23.04 Other | | 0.07029 | | | 3.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171 ave 171 max 171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171 Ave neighs/atom = 0.04275 Neighbor list builds = 54 Dangerous builds = 0 flag: Temp = 273.012289338917, Press = 80.1801030430545 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 265.12414 -0.033313352 0 137.01236 0.7990688 1.8317359e+08 45000 263.98563 -0.015149404 0 136.44201 0.682223 2.135814e+08 Loop time of 1.9465 on 1 procs for 1000 steps with 4000 atoms Performance: 44.387 ns/day, 0.541 hours/ns, 513.743 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51585 | 0.51585 | 0.51585 | 0.0 | 26.50 Neigh | 0.48407 | 0.48407 | 0.48407 | 0.0 | 24.87 Comm | 0.095244 | 0.095244 | 0.095244 | 0.0 | 4.89 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.7331 | 0.7331 | 0.7331 | 0.0 | 37.66 Other | | 0.1182 | | | 6.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 388 ave 388 max 388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153 ave 153 max 153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153 Ave neighs/atom = 0.03825 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 272.978062380996, Press = 78.1995289662728 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 263.98563 -0.015149404 0 136.44201 0.682223 2.135814e+08 46000 273.42985 -0.00092901821 0 141.33805 0.60715557 2.4900271e+08 Loop time of 2.03429 on 1 procs for 1000 steps with 4000 atoms Performance: 42.472 ns/day, 0.565 hours/ns, 491.571 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27833 | 0.27833 | 0.27833 | 0.0 | 13.68 Neigh | 1.2575 | 1.2575 | 1.2575 | 0.0 | 61.81 Comm | 0.0072534 | 0.0072534 | 0.0072534 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45296 | 0.45296 | 0.45296 | 0.0 | 22.27 Other | | 0.03822 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 386 ave 386 max 386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138 ave 138 max 138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138 Ave neighs/atom = 0.0345 Neighbor list builds = 59 Dangerous builds = 0 flag: Temp = 272.963256818348, Press = 76.3127390231262 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 273.42985 -0.00092901821 0 141.33805 0.60715557 2.4900271e+08 47000 273.77615 -0.018113464 0 141.49988 0.52050858 2.9034774e+08 Loop time of 2.25164 on 1 procs for 1000 steps with 4000 atoms Performance: 38.372 ns/day, 0.625 hours/ns, 444.121 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19692 | 0.19692 | 0.19692 | 0.0 | 8.75 Neigh | 1.5249 | 1.5249 | 1.5249 | 0.0 | 67.73 Comm | 0.042786 | 0.042786 | 0.042786 | 0.0 | 1.90 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47281 | 0.47281 | 0.47281 | 0.0 | 21.00 Other | | 0.01414 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 361 ave 361 max 361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 0.027 Neighbor list builds = 61 Dangerous builds = 0 flag: Temp = 272.95585592904, Press = 74.5133943049761 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15 | 15 | 15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 273.77615 -0.018113464 0 141.49988 0.52050858 2.9034774e+08 48000 277.16471 -0.0020084537 0 143.26757 0.4522485 3.3855896e+08 Loop time of 2.21039 on 1 procs for 1000 steps with 4000 atoms Performance: 39.088 ns/day, 0.614 hours/ns, 452.409 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40334 | 0.40334 | 0.40334 | 0.0 | 18.25 Neigh | 1.0168 | 1.0168 | 1.0168 | 0.0 | 46.00 Comm | 0.0071304 | 0.0071304 | 0.0071304 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.71311 | 0.71311 | 0.71311 | 0.0 | 32.26 Other | | 0.06995 | | | 3.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 349 ave 349 max 349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102 ave 102 max 102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102 Ave neighs/atom = 0.0255 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 272.965674248126, Press = 72.7957207745577 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 277.16471 -0.0020084537 0 143.26757 0.4522485 3.3855896e+08 49000 261.44869 -0.0011567606 0 135.14463 0.36596399 3.946866e+08 Loop time of 2.60347 on 1 procs for 1000 steps with 4000 atoms Performance: 33.186 ns/day, 0.723 hours/ns, 384.102 timesteps/s 19.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48644 | 0.48644 | 0.48644 | 0.0 | 18.68 Neigh | 1.1064 | 1.1064 | 1.1064 | 0.0 | 42.50 Comm | 0.039337 | 0.039337 | 0.039337 | 0.0 | 1.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.92159 | 0.92159 | 0.92159 | 0.0 | 35.40 Other | | 0.04971 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 329 ave 329 max 329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90 Ave neighs/atom = 0.0225 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 272.961620059776, Press = 71.1543745348707 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.28 | 18.28 | 18.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 261.44869 -0.0011567606 0 135.14463 0.36596399 3.946866e+08 50000 263.02532 -0.016146631 0 135.94462 0.31576494 4.5974898e+08 Loop time of 2.62553 on 1 procs for 1000 steps with 4000 atoms Performance: 32.908 ns/day, 0.729 hours/ns, 380.875 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63558 | 0.63558 | 0.63558 | 0.0 | 24.21 Neigh | 0.96682 | 0.96682 | 0.96682 | 0.0 | 36.82 Comm | 0.0074015 | 0.0074015 | 0.0074015 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.94606 | 0.94606 | 0.94606 | 0.0 | 36.03 Other | | 0.06965 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 323 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74 ave 74 max 74 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74 Ave neighs/atom = 0.0185 Neighbor list builds = 69 Dangerous builds = 0 flag: Temp = 272.93028413652, Press = 69.5844807737921 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 263.02532 -0.016146631 0 135.94462 0.31576494 4.5974898e+08 51000 272.58561 0.0057281423 0 140.90831 0.28155924 5.3553514e+08 Loop time of 2.73044 on 1 procs for 1000 steps with 4000 atoms Performance: 31.643 ns/day, 0.758 hours/ns, 366.241 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36962 | 0.36962 | 0.36962 | 0.0 | 13.54 Neigh | 1.6302 | 1.6302 | 1.6302 | 0.0 | 59.70 Comm | 0.031314 | 0.031314 | 0.031314 | 0.0 | 1.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.66177 | 0.66177 | 0.66177 | 0.0 | 24.24 Other | | 0.03752 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 303 ave 303 max 303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59 ave 59 max 59 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59 Ave neighs/atom = 0.01475 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 272.914251854971, Press = 68.0816326383061 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.49 | 23.49 | 23.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 272.58561 0.0057281423 0 140.90831 0.28155924 5.3553514e+08 52000 272.5183 0.0039396587 0 140.87173 0.2412933 6.2401268e+08 Loop time of 2.94035 on 1 procs for 1000 steps with 4000 atoms Performance: 29.384 ns/day, 0.817 hours/ns, 340.096 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51367 | 0.51367 | 0.51367 | 0.0 | 17.47 Neigh | 1.2802 | 1.2802 | 1.2802 | 0.0 | 43.54 Comm | 0.087556 | 0.087556 | 0.087556 | 0.0 | 2.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.9097 | 0.9097 | 0.9097 | 0.0 | 30.94 Other | | 0.1492 | | | 5.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 291 ave 291 max 291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55 ave 55 max 55 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55 Ave neighs/atom = 0.01375 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 272.917660972709, Press = 66.6417046227647 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.5 | 25.5 | 25.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 272.5183 0.0039396587 0 140.87173 0.2412933 6.2401268e+08 53000 273.10818 -0.0013751455 0 141.17133 0.20747457 7.2675204e+08 Loop time of 3.3628 on 1 procs for 1000 steps with 4000 atoms Performance: 25.693 ns/day, 0.934 hours/ns, 297.371 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56961 | 0.56961 | 0.56961 | 0.0 | 16.94 Neigh | 1.7747 | 1.7747 | 1.7747 | 0.0 | 52.78 Comm | 0.039373 | 0.039373 | 0.039373 | 0.0 | 1.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.93404 | 0.93404 | 0.93404 | 0.0 | 27.78 Other | | 0.04502 | | | 1.34 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: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51 Ave neighs/atom = 0.01275 Neighbor list builds = 78 Dangerous builds = 0 flag: Temp = 272.900402884609, Press = 65.2608647277753 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.78 | 28.78 | 28.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 273.10818 -0.0013751455 0 141.17133 0.20747457 7.2675204e+08 54000 276.75832 -0.0043076704 0 143.0552 0.18050154 8.4646448e+08 Loop time of 3.85798 on 1 procs for 1000 steps with 4000 atoms Performance: 22.395 ns/day, 1.072 hours/ns, 259.203 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50485 | 0.50485 | 0.50485 | 0.0 | 13.09 Neigh | 2.3342 | 2.3342 | 2.3342 | 0.0 | 60.50 Comm | 0.031444 | 0.031444 | 0.031444 | 0.0 | 0.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.91842 | 0.91842 | 0.91842 | 0.0 | 23.81 Other | | 0.069 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 250 ave 250 max 250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41 Ave neighs/atom = 0.01025 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 272.902851657533, Press = 63.9356391783212 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 33.26 | 33.26 | 33.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 276.75832 -0.0043076704 0 143.0552 0.18050154 8.4646448e+08 55000 269.36383 0.015255633 0 139.25247 0.15104374 9.8575718e+08 Loop time of 4.34875 on 1 procs for 1000 steps with 4000 atoms Performance: 19.868 ns/day, 1.208 hours/ns, 229.951 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45629 | 0.45629 | 0.45629 | 0.0 | 10.49 Neigh | 2.9941 | 2.9941 | 2.9941 | 0.0 | 68.85 Comm | 0.071557 | 0.071557 | 0.071557 | 0.0 | 1.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.78226 | 0.78226 | 0.78226 | 0.0 | 17.99 Other | | 0.04447 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 234 ave 234 max 234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45 Ave neighs/atom = 0.01125 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 272.902484137441, Press = 62.6627729096409 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 37.79 | 37.79 | 37.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 269.36383 0.015255633 0 139.25247 0.15104374 9.8575718e+08 56000 270.43656 -0.0067258731 0 139.78499 0.13005596 1.148055e+09 Loop time of 5.05534 on 1 procs for 1000 steps with 4000 atoms Performance: 17.091 ns/day, 1.404 hours/ns, 197.811 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP thrtion | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57655 | 0.57655 | 0.57655 | 0.0 | 11.85 Neigh | 3.5493 | 3.5493 | 3.5493 | 0.0 | 72.95 Comm | 0.063463 | 0.063463 | 0.063463 | 0.0 | 1.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.59151 | 0.59151 | 0.59151 | 0.0 | 12.16 Other | | 0.08473 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 205 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 0.009 Neighbor list builds = 91 Dangerous builds = 5 flag: Temp = 252.753159442541, Press = 57.0835519863224 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 41.75 | 41.75 | 41.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 257.75583 -0.0065831654 0 133.23032 0.12440301 1.1437952e+09 57000 246.70652 -0.0045995975 0 127.5208 0.10227486 1.3317652e+09 Loop time of 5.71644 on 1 procs for 1000 steps with 4000 atoms Performance: 15.114 ns/day, 1.588 hours/ns, 174.934 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5765 | 0.5765 | 0.5765 | 0.0 | 10.09 Neigh | 4.392 | 4.392 | 4.392 | 0.0 | 76.83 Comm | 0.031703 | 0.031703 | 0.031703 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63984 | 0.63984 | 0.63984 | 0.0 | 11.19 Other | | 0.07635 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 195 ave 195 max 195 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 = 98 Dangerous builds = 79 flag: Temp = 252.755059588513, Press = 55.9900704322168 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 48.28 | 48.28 | 48.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 246.70652 -0.0045995975 0 127.5208 0.10227486 1.3317652e+09 58000 253.30311 -0.0039098633 0 130.93134 0.09023533 1.549719e+09 Loop time of 6.45376 on 1 procs for 1000 steps with 4000 atoms Performance: 13.388 ns/day, 1.793 hours/ns, 154.948 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48033 | 0.48033 | 0.48033 | 0.0 | 7.44 Neigh | 5.0614 | 5.0614 | 5.0614 | 0.0 | 78.43 Comm | 0.18771 | 0.18771 | 0.18771 | 0.0 | 2.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.71216 | 0.71216 | 0.71216 | 0.0 | 11.03 Other | | 0.01216 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 189 ave 189 max 189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 252.749086946682, Press = 54.9374716197491 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 55.55 | 55.55 | 55.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 253.30311 -0.0039098633 0 130.93134 0.09023533 1.549719e+09 141.04965 0.096817662 1.556055e+09 59000 273.99701 -5.2755921e-05 0 141.6321 0.083540798 1.810845e+09 Loop time of 7.2983 on 1 procs for 1000 steps with 4000 atoms Performance: 11.838 ns/day, 2.027 hours/ns, 137.018 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49593 | 0.49593 | 0.49593 | 0.0 | 6.80 Neigh | 5.8761 | 5.8761 | 5.8761 | 0.0 | 80.51 Comm | 0.16739 | 0.16739 | 0.16739 | 0.0 | 2.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.74698 | 0.74698 | 0.74698 | 0.0 | 10.23 Other | | 0.01186 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21 ave 21 max 21 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21 Ave neighs/atom = 0.00525 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.933602182736, Press = 58.0381421364629 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 62.19 | 62.19 | 62.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 273.99701 -5.2755921e-05 0 141.6321 0.083540798 1.810845e+09 60000 275.5857 -0.0061181462 0 142.44725 0.072193598 2.1073527e+09 Loop time of 7.91859 on 1 procs for 1000 steps with 4000 atoms Performance: 10.911 ns/day, 2.200 hours/ns, 126.285 timesteps/s 19.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35594 | 0.35594 | 0.35594 | 0.0 | 4.49 Neigh | 6.6116 | 6.6116 | 6.6116 | 0.0 | 83.49 Comm | 0.26832 | 0.26832 | 0.26832 | 0.0 | 3.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.63889 | 0.63889 | 0.63889 | 0.0 | 8.07 Other | | 0.04385 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 195 ave 195 max 195 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 = 272.93558617127, Press = 56.9862198228712 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 70.92 | 70.92 | 70.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 275.5857 -0.0061181462 0 142.44725 0.072193598 2.1073527e+09 61000 270.60625 -0.003815499 0 139.87562 0.060912585 2.4527047e+09 Loop time of 8.76178 on 1 procs for 1000 steps with 4000 atoms Performance: 9.861 ns/day, 2.434 hours/ns, 114.132 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3578 | 0.3578 | 0.3578 | 0.0 | 4.08 Neigh | 7.0804 | 7.0804 | 7.0804 | 0.0 | 80.81 Comm | 0.19381 | 0.19381 | 0.19381 | 0.0 | 2.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.9894 | 0.9894 | 0.9894 | 0.0 | 11.29 Other | | 0.1403 | | | 1.60 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: 19 ave 19 max 19 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19 Ave neighs/atom = 0.00475 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.95092031637, Press = 55.9716085602122 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 81.33 | 81.33 | 81.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 270.60625 -0.003815499 0 139.87562 0.060912585 2.4527047e+09 62000 276.41637 -0.00076853584 0 142.88198 0.053492264 2.8529654e+09 Loop time of 9.46591 on 1 procs for 1000 steps with 4000 atoms Performance: 9.127 ns/day, 2.629 hours/ns, 105.642 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54835 | 0.54835 | 0.54835 | 0.0 | 5.79 Neigh | 7.9402 | 7.9402 | 7.9402 | 0.0 | 83.88 Comm | 0.24931 | 0.24931 | 0.24931 | 0.0 | 2.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54764 | 0.54764 | 0.54764 | 0.0 | 5.79 Other | | 0.1804 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 177 ave 177 max 177 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 = 272.949561111067, Press = 54.9923683336856 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 93.71 | 93.71 | 93.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 276.41637 -0.00076853584 0 142.88198 0.053492264 2.8529654e+09 63000 269.91152 -0.0045819993 0 139.51574 0.044908329 3.3187263e+09 Loop time of 11.0416 on 1 procs for 1000 steps with 4000 atoms Performance: 7.825 ns/day, 3.067 hours/ns, 90.567 timesteps/s 18.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3596 | 0.3596 | 0.3596 | 0.0 | 3.26 Neigh | 9.5144 | 9.5144 | 9.5144 | 0.0 | 86.17 Comm | 0.25571 | 0.25571 | 0.25571 | 0.0 | 2.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.87568 | 0.87568 | 0.87568 | 0.0 | 7.93 Other | | 0.03616 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 156 ave 156 max 156 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 = 272.948413868985, Press = 54.0466993828928 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 109.4 | 109.4 | 109.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 269.91152 -0.0045819993 0 139.51574 0.044908329 3.3187263e+09 64000 269.82235 -0.00032883409 0 139.4739 0.038586108 3.8607939e+09 Loop time of 11.4848 on 1 procs for 1000 steps with 4000 atoms Performance: 7.523 ns/day, 3.190 hours/ns, 87.072 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46331 | 0.46331 | 0.46331 | 0.0 | 4.03 Neigh | 10.071 | 10.071 | 10.071 | 0.0 | 87.69 Comm | 0.37892 | 0.37892 | 0.37892 | 0.0 | 3.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55925 | 0.55925 | 0.55925 | 0.0 | 4.87 Other | | 0.01195 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 143 ave 143 max 143 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 = 272.960936937624, Press = 53.1329183184159 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 125.8 | 125.8 | 125.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 269.82235 -0.00032883409 0 139.4739 0.038586108 3.8607939e+09 65000 274.46899 -0.00011442669 0 141.87601 0.03375603 4.4892638e+09 Loop time of 13.0453 on 1 procs for 1000 steps with 4000 atoms Performance: 6.623 ns/day, 3.624 hours/ns, 76.656 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35118 | 0.35118 | 0.35118 | 0.0 | 2.69 Neigh | 11.393 | 11.393 | 11.393 | 0.0 | 87.34 Comm | 0.38037 | 0.38037 | 0.38037 | 0.0 | 2.92 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.87631 | 0.87631 | 0.87631 | 0.0 | 6.72 Other | | 0.04418 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 139 ave 139 max 139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.963143907422, Press = 52.2494460852865 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 143.7 | 143.7 | 143.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 274.46899 -0.00011442669 0 141.87601 0.03375603 4.4892638e+09 66000 271.40353 -2.0617853e-06 0 140.29156 0.028704391 5.2203816e+09 Loop time of 15.2568 on 1 procs for 1000 steps with 4000 atoms Performance: 5.663 ns/day, 4.238 hours/ns, 65.544 timesteps/s 19.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26239 | 0.26239 | 0.26239 | 0.0 | 1.72 Neigh | 13.793 | 13.793 | 13.793 | 0.0 | 90.40 Comm | 0.38557 | 0.38557 | 0.38557 | 0.0 | 2.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.78005 | 0.78005 | 0.78005 | 0.0 | 5.11 Other | | 0.03618 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 137 ave 137 max 137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.966061212372, Press = 51.3948097963517 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 164.8 | 164.8 | 164.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 271.40353 -2.0617853e-06 0 140.29156 0.028704391 5.2203816e+09 67000 277.25481 -0.00010078874 0 143.31605 0.025225213 6.0684493e+09 Loop time of 16.8648 on 1 procs for 1000 steps with 4000 atoms Performance: 5.123 ns/day, 4.685 hours/ns, 59.295 timesteps/s 19.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25404 | 0.25404 | 0.25404 | 0.0 | 1.51 Neigh | 15.208 | 15.208 | 15.208 | 0.0 | 90.17 Comm | 0.45144 | 0.45144 | 0.45144 | 0.0 | 2.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.91562 | 0.91562 | 0.91562 | 0.0 | 5.43 Other | | 0.03599 | | | 0.21 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: 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 = 272.962969562423, Press = 50.5676273160318 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 194 | 194 | 194 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 277.25481 -0.00010078874 0 143.31605 0.025225213 6.0684493e+09 68000 271.96632 -0.0012910935 0 140.58118 0.021284557 7.0545719e+09 Loop time of 19.2795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.481 ns/day, 5.355 hours/ns, 51.869 timesteps/s 19.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41042 | 0.41042 | 0.41042 | 0.0 | 2.13 Neigh | 17.482 | 17.482 | 17.482 | 0.0 | 90.68 Comm | 0.55853 | 0.55853 | 0.55853 | 0.0 | 2.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.72802 | 0.72802 | 0.72802 | 0.0 | 3.78 Other | | 0.1002 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 127 ave 127 max 127 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 = 272.962280124756, Press = 49.7666037724885 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 221.4 | 221.4 | 221.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 271.96632 -0.0012910935 0 140.58118 0.021284557 7.0545719e+09 69000 269.60379 -0.00033138766 0 139.36092 0.018170131 8.1921514e+09 Loop time of 21.8909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.681 timesteps/s 18.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36625 | 0.36625 | 0.36625 | 0.0 | 1.67 Neigh | 20.166 | 20.166 | 20.166 | 0.0 | 92.12 Comm | 0.587 | 0.587 | 0.587 | 0.0 | 2.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.75964 | 0.75964 | 0.75964 | 0.0 | 3.47 Other | | 0.01193 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 125 ave 125 max 125 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 = 272.93080169925, Press = 48.9905208637281 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 258.8 | 258.8 | 258.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 269.60379 -0.00033138766 0 139.36092 0.018170131 8.1921514e+09 70000 273.42591 0 0 141.33695 0.015861387 9.5177358e+09 Loop time of 25.7024 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.140 hours/ns, 38.907 timesteps/s 18.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59084 | 0.59084 | 0.59084 | 0.0 | 2.30 Neigh | 23.596 | 23.596 | 23.596 | 0.0 | 91.80 Comm | 0.79164 | 0.79164 | 0.79164 | 0.0 | 3.08 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.66407 | 0.66407 | 0.66407 | 0.0 | 2.58 Other | | 0.06014 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 119 ave 119 max 119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 272.918751913073, Press = 48.2382398309028 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 294.1 | 294.1 | 294.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 273.42591 0 0 141.33695 0.015861387 9.5177358e+09 71000 272.9325 -2.9294927e-07 0 141.0819 0.013624557 1.1060327e+10 Loop time of 29.0448 on 1 procs for 1000 steps with 4000 atoms Performance: 2.975 ns/day, 8.068 hours/ns, 34.430 timesteps/s 18.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37467 | 0.37467 | 0.37467 | 0.0 | 1.29 Neigh | 26.756 | 26.756 | 26.756 | 0.0 | 92.12 Comm | 0.82946 | 0.82946 | 0.82946 | 0.0 | 2.86 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.0407 | 1.0407 | 1.0407 | 0.0 | 3.58 Other | | 0.04428 | | | 0.15 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: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.918820694868, Press = 47.5086854445173 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 346.1 | 346.1 | 346.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 272.9325 -2.9294927e-07 0 141.0819 0.013624557 1.1060327e+10 72000 277.01544 -7.1706435e-08 0 143.19242 0.011901396 1.2851127e+10 Loop time of 29.0449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.975 ns/day, 8.068 hours/ns, 34.429 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4002 | 0.4002 | 0.4002 | 0.0 | 1.38 Neigh | 27.002 | 27.002 | 27.002 | 0.0 | 92.97 Comm | 0.92499 | 0.92499 | 0.92499 | 0.0 | 3.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.67791 | 0.67791 | 0.67791 | 0.0 | 2.33 Other | | 0.03989 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 106 ave 106 max 106 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 = 272.921039603885, Press = 46.8008459124489 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 398.9 | 398.9 | 398.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 277.01544 -7.1706435e-08 0 143.19242 0.011901396 1.2851127e+10 73000 268.38835 -8.9344732e-06 0 138.73297 0.0099232873 1.4932862e+10 Loop time of 37.2983 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.361 hours/ns, 26.811 timesteps/s 18.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49422 | 0.49422 | 0.49422 | 0.0 | 1.33 Neigh | 34.687 | 34.687 | 34.687 | 0.0 | 93.00 Comm | 1.2213 | 1.2213 | 1.2213 | 0.0 | 3.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.85981 | 0.85981 | 0.85981 | 0.0 | 2.31 Other | | 0.03639 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.927300682731, Press = 46.1137688885642 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 459.7 | 459.7 | 459.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 268.38835 -8.9344732e-06 0 138.73297 0.0099232873 1.4932862e+10 74000 272.43321 0 0 140.82381 0.0086765828 1.7335903e+10 Loop time of 45.7782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.716 hours/ns, 21.844 timesteps/s 16.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56577 | 0.56577 | 0.56577 | 0.0 | 1.24 Neigh | 42.892 | 42.892 | 42.892 | 0.0 | 93.69 Comm | 1.3405 | 1.3405 | 1.3405 | 0.0 | 2.93 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.94397 | 0.94397 | 0.94397 | 0.0 | 2.06 Other | | 0.03615 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.911393155899, Press = 45.4465556318117 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 526.5 | 526.5 | 526.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 272.43321 0 0 140.82381 0.0086765828 1.7335903e+10 75000 272.4832 0 0 140.84965 0.0074710892 2.0136823e+10 Loop time of 52.716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.643 hours/ns, 18.970 timesteps/s 16.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3573 | 0.3573 | 0.3573 | 0.0 | 0.68 Neigh | 50.113 | 50.113 | 50.113 | 0.0 | 95.06 Comm | 1.3785 | 1.3785 | 1.3785 | 0.0 | 2.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.75933 | 0.75933 | 0.75933 | 0.0 | 1.44 Other | | 0.1082 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 70 ave 70 max 70 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.914490764035, Press = 44.7983604823826 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 619.5 | 619.5 | 619.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 272.4832 0 0 140.84965 0.0074710892 2.0136823e+10 76000 275.14791 -5.9093867e-05 0 142.22701 0.0064968824 2.3382736e+10 Loop time of 57.4286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.952 hours/ns, 17.413 timesteps/s 17.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38937 | 0.38937 | 0.38937 | 0.0 | 0.68 Neigh | 54.351 | 54.351 | 54.351 | 0.0 | 94.64 Comm | 1.844 | 1.844 | 1.844 | 0.0 | 3.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.80782 | 0.80782 | 0.80782 | 0.0 | 1.41 Other | | 0.03607 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 63 ave 63 max 63 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.909633056177, Press = 44.1683826867769 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 711.9 | 711.9 | 711.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 275.14791 -5.9093867e-05 0 142.22701 0.0064968824 2.3382736e+10 77000 270.34652 -0.0001211983 0 139.74506 0.005496304 2.7157087e+10 Loop time of 69.7334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.370 hours/ns, 14.340 timesteps/s 16.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54116 | 0.54116 | 0.54116 | 0.0 | 0.78 Neigh | 66.148 | 66.148 | 66.148 | 0.0 | 94.86 Comm | 2.0269 | 2.0269 | 2.0269 | 0.0 | 2.91 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.97276 | 0.97276 | 0.97276 | 0.0 | 1.39 Other | | 0.04407 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.916084934027, Press = 43.555866880132 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 825.3 | 825.3 | 825.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 270.34652 -0.0001211983 0 139.74506 0.005496304 2.7157087e+10 78000 267.36819 -5.7216386e-08 0 138.20564 0.0046835403 3.1518868e+10 Loop time of 83.1829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.106 hours/ns, 12.022 timesteps/s 16.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51838 | 0.51838 | 0.51838 | 0.0 | 0.62 Neigh | 79.337 | 79.337 | 79.337 | 0.0 | 95.38 Comm | 2.5505 | 2.5505 | 2.5505 | 0.0 | 3.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.74091 | 0.74091 | 0.74091 | 0.0 | 0.89 Other | | 0.03631 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 mi max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.765631417877, Press = 52.2397505814849 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 954.7 | 954.7 | 954.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 338.14072 0 0 174.78877 0.0058834778 3.1732077e+10 79000 335.81986 0 0 173.58909 0.0050334509 3.6836273e+10 Loop time of 99.369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.602 hours/ns, 10.064 timesteps/s 16.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4216 | 0.4216 | 0.4216 | 0.0 | 0.42 Neigh | 95.213 | 95.213 | 95.213 | 0.0 | 95.82 Comm | 2.8137 | 2.8137 | 2.8137 | 0.0 | 2.83 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.82002 | 0.82002 | 0.82002 | 0.0 | 0.83 Other | | 0.1002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 77 ave 77 max 77 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.764561576275, Press = 51.5348332325597 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1107 | 1107 | 1107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 335.81986 0 0 173.58909 0.0050334509 3.6836273e+10 80000 327.56853 0 0 169.32388 0.0042319823 4.273596e+10 Loop time of 604.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 167.951 hours/ns, 1.654 timesteps/s 17.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8273 | 1.8273 | 1.8273 | 0.0 | 0.30 Neigh | 576.95 | 576.95 | 576.95 | 0.0 | 95.42 Comm | 21.128 | 21.128 | 21.128 | 0.0 | 3.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 4.4823 | 4.4823 | 4.4823 | 0.0 | 0.74 Other | | 0.2403 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 77 ave 77 max 77 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.744468265073, Press = 50.8486784908832 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1280 | 1280 | 1280 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 327.56853 0 0 169.32388 0.0042319823 4.273596e+10 81000 333.60772 0 0 172.44561 0.0037137864 4.9596875e+10 Loop time of 913.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.095 ns/day, 253.885 hours/ns, 1.094 timesteps/s 17.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6196 | 3.6196 | 3.6196 | 0.0 | 0.40 Neigh | 878.47 | 878.47 | 878.47 | 0.0 | 96.11 Comm | 24.403 | 553 | 18.553 | 0.0 | 2.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 5.4674 | 5.4674 | 5.4674 | 0.0 | 0.66 Other | | 3.233 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 38 ave 38 max 38 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.89990931429, Press = 41.2666845258073 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1489 | 1489 | 1489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 276.90509 -3.3306917e-06 0 143.13537 0.0031015414 4.929336e+10 82000 266.8374 0 0 137.93127 0.0025761843 5.7187999e+10 Loop time of 918.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.094 ns/day, 255.147 hours/ns, 1.089 timesteps/s 17.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8625 | 2.8625 | 2.8625 | 0.0 | 0.31 Neigh | 884.3 | 884.3 | 884.3 | 0.0 | 96.27 Comm | 26.092 | 26.092 | 26.092 | 0.0 | 2.84 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 5.0583 | 5.0583 | 5.0583 | 0.0 | 0.55 Other | | 0.2157 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 38 ave 38 max 38 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.886694073755, Press = 40.7314853603015 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1727 | 1727 | 1727 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 266.8374 0 0 137.93127 0.0025761843 5.7187999e+10 83000 273.2864 0 0 141.26484 0.0022740306 6.6352435e+10 Loop time of 979.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.088 ns/day, 272.038 hours/ns, 1.021 timesteps/s 18.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1317 | 2.1317 | 2.1317 | 0.0 | 0.22 Neigh | 944.57 | 944.57 | 944.57 | 0.0 | 96.45 Comm | 28.518 | 28.518 | 28.518 | 0.0 | 2.91 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 3.5602 | 3.5602 | 3.5602 | 0.0 | 0.36 Other | | 0.559 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.885752423371, Press = 40.2099867848303 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1988 | 1988 | 1988 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 273.2864 0 0 141.26484 0.0022740306 6.6352435e+10 84000 274.85716 0 0 142.07678 0.0019711028 7.698975e+10 Loop time of 1179.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.073 ns/day, 327.772 hours/ns, 0.847 timesteps/s 19.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min