LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.64478 5.64478 5.64478 Created orthogonal box = (0 0 0) to (56.4478 56.4478 56.4478) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 26.8907 ghost atom cutoff = 26.8907 binsize = 13.4453, bins = 5 5 5 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) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -1742.8713 0 -1672.2918 419.13707 179862.83 1000 257.59573 -1652.3481 0 -1585.7876 -11.3437 190286.4 Loop time of 899.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 249.899 hours/ns, 1.112 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 890.69 | 890.69 | 890.69 | 0.0 | 99.01 Neigh | 4.9041 | 4.9041 | 4.9041 | 0.0 | 0.55 Comm | 2.2396 | 2.2396 | 2.2396 | 0.0 | 0.25 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 1.5339 | 1.5339 | 1.5339 | 0.0 | 0.17 Other | | 0.2653 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12815 ave 12815 max 12815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24941e+06 ave 1.24941e+06 max 1.24941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1249414 Ave neighs/atom = 624.707 Neighbor list builds = 7 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) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 257.59573 -1652.3481 0 -1585.7876 -11.3437 190286.4 2000 263.08852 -1668.0698 0 -1600.0901 -35.711961 189508.46 Loop time of 900.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 250.259 hours/ns, 1.110 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 892.82 | 892.82 | 892.82 | 0.0 | 99.10 Neigh | 5.0994 | 5.0994 | 5.0994 | 0.0 | 0.57 Comm | 1.1188 | 1.1188 | 1.1188 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4114 | 1.4114 | 1.4114 | 0.0 | 0.16 Other | | 0.4769 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.25865e+06 ave 1.25865e+06 max 1.25865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1258646 Ave neighs/atom = 629.323 Neighbor list builds = 7 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) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 263.08852 -1668.0698 0 -1600.0901 -35.711961 189508.46 3000 282.69716 -1668.747 0 -1595.7006 -40.302939 189865.15 Loop time of 1033.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.084 ns/day, 287.191 hours/ns, 0.967 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1022.8 | 1022.8 | 1022.8 | 0.0 | 98.93 Neigh | 6.0567 | 6.0567 | 6.0567 | 0.0 | 0.59 Comm | 0.8749 | 0.8749 | 0.8749 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.5424 | 3.5424 | 3.5424 | 0.0 | 0.34 Other | | 0.5885 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12819 ave 12819 max 12819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.25615e+06 ave 1.25615e+06 max 1.25615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1256147 Ave neighs/atom = 628.073 Neighbor list builds = 7 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) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 282.69716 -1668.747 0 -1595.7006 -40.302939 189865.15 4000 271.23886 -1663.3237 0 -1593.238 -25.699328 189896.19 Loop time of 974.035 on 1 procs for 1000 steps with 2000 atoms Performance: 0.089 ns/day, 270.565 hours/ns, 1.027 timesteps/s 34.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 964.38 | 964.38 | 964.38 | 0.0 | 99.01 Neigh | 5.4345 | 5.4345 | 5.4345 | 0.0 | 0.56 Comm | 2.1057 | 2.1057 | 2.1057 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.2623 | 1.2623 | 1.2623 | 0.0 | 0.13 Other | | 0.8553 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12827 ave 12827 max 12827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.25586e+06 ave 1.25586e+06 max 1.25586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1255858 Ave neighs/atom = 627.929 Neighbor list builds = 7 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) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 271.23886 -1663.3237 0 -1593.238 -25.699328 189896.19 5000 271.71689 -1668.8871 0 -1598.6779 22.47937 188965.06 Loop time of 920.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.094 ns/day, 255.619 hours/ns, 1.087 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 911.28 | 911.28 | 911.28 | 0.0 | 99.03 Neigh | 5.1282 | 5.1282 | 5.1282 | 0.0 | 0.56 Comm | 1.752 | 1.752 | 1.752 | 0.0 | 0.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 1.6164 | 1.6164 | 1.6164 | 0.0 | 0.18 Other | | 0.4501 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12803 ave 12803 max 12803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.26543e+06 ave 1.26543e+06 max 1.26543e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1265428 Ave neighs/atom = 632.714 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 269.417284546595, Press = 39.4235903686073 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 271.71689 -1668.8871 0 -1598.6779 22.47937 188965.06 6000 273.76586 -1665.6986 0 -1594.96 12.80595 189278.45 Loop time of 890.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 247.289 hours/ns, 1.123 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 881.32 | 881.32 | 881.32 | 0.0 | 99.00 Neigh | 5.3409 | 5.3409 | 5.3409 | 0.0 | 0.60 Comm | 1.3093 | 1.3093 | 1.3093 | 0.0 | 0.15 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.7936 | 1.7936 | 1.7936 | 0.0 | 0.20 Other | | 0.4741 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12839 ave 12839 max 12839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.26348e+06 ave 1.26348e+06 max 1.26348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263478 Ave neighs/atom = 631.739 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.905823603077, Press = -0.577452628452317 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 273.76586 -1665.6986 0 -1594.96 12.80595 189278.45 7000 275.09081 -1667.4003 0 -1596.3193 10.863562 189275.18 Loop time of 899.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 249.753 hours/ns, 1.112 timesteps/s 37.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 891.41 | 891.41 | 891.41 | 0.0 | 99.14 Neigh | 4.4342 | 4.4342 | 4.4342 | 0.0 | 0.49 Comm | 1.0532 | 1.0532 | 1.0532 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4897 | 1.4897 | 1.4897 | 0.0 | 0.17 Other | | 0.7283 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12835 ave 12835 max 12835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.25881e+06 ave 1.25881e+06 max 1.25881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1258807 Ave neighs/atom = 629.404 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.731019517461, Press = -2.9556201500037 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 275.09081 -1667.4003 0 -1596.3193 10.863562 189275.18 8000 273.93552 -1665.2614 0 -1594.4789 -81.067829 190383.13 Loop time of 820.821 on 1 procs for 1000 steps with 2000 atoms Performance: 0.105 ns/day, 228.006 hours/ns, 1.218 timesteps/s 40.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 812.32 | 812.32 | 812.32 | 0.0 | 98.96 Neigh | 4.8463 | 4.8463 | 4.8463 | 0.0 | 0.59 Comm | 1.1061 | 1.1061 | 1.1061 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7182 | 1.7182 | 1.7182 | 0.0 | 0.21 Other | | 0.8346 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12835 ave 12835 max 12835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.25661e+06 ave 1.25661e+06 max 1.25661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1256613 Ave neighs/atom = 628.307 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 272.759811407364, Press = -0.867925423058604 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 273.93552 -1665.2614 0 -1594.4789 -81.067829 190383.13 9000 268.92849 -1665.2255 0 -1595.7368 -29.428544 189812.14 Loop time of 791.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.109 ns/day, 219.804 hours/ns, 1.264 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 784.46 | 784.46 | 784.46 | 0.0 | 99.14 Neigh | 4.2682 | 4.2682 | 4.2682 | 0.0 | 0.54 Comm | 1.2136 | 1.2136 | 1.2136 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.97417 | 0.97417 | 0.97417 | 0.0 | 0.12 Other | | 0.3783 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12831 ave 12831 max 12831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.26184e+06 ave 1.26184e+06 max 1.26184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1261836 Ave neighs/atom = 630.918 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.142092641285, Press = 1.03011513925201 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 268.92849 -1665.2255 0 -1595.7368 -29.428544 189812.14 10000 272.43525 -1666.6938 0 -1596.299 125.26655 188071.1 Loop time of 705.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.122 ns/day, 196.070 hours/ns, 1.417 timesteps/s 47.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 699.85 | 699.85 | 699.85 | 0.0 | 99.15 Neigh | 3.5319 | 3.5319 | 3.5319 | 0.0 | 0.50 Comm | 0.89523 | 0.89523 | 0.89523 | 0.0 | 0.13 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.1748 | 1.1748 | 1.1748 | 0.0 | 0.17 Other | | 0.396 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12847 ave 12847 max 12847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.27263e+06 ave 1.27263e+06 max 1.27263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1272631 Ave neighs/atom = 636.316 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.307518312562, Press = 1.71833896548133 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 272.43525 -1666.6938 0 -1596.299 125.26655 188071.1 11000 272.582 -1664.9166 0 -1594.4839 97.803388 188485.78 Loop time of 710.946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.122 ns/day, 197.485 hours/ns, 1.407 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 704.02 | 704.02 | 704.02 | 0.0 | 99.03 Neigh | 4.4206 | 4.4206 | 4.4206 | 0.0 | 0.62 Comm | 0.86852 | 0.86852 | 0.86852 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2371 | 1.2371 | 1.2371 | 0.0 | 0.17 Other | | 0.3986 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12839 ave 12839 max 12839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.2675e+06 ave 1.2675e+06 max 1.2675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1267499 Ave neighs/atom = 633.75 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.461547688518, Press = -0.80230985151851 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 272.582 -1664.9166 0 -1594.4839 97.803388 188485.78 12000 266.06998 -1665.4266 0 -1596.6765 -18.072177 189542.86 Loop time of 725.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.119 ns/day, 201.552 hours/ns, 1.378 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 719.73 | 719.73 | 719.73 | 0.0 | 99.19 Neigh | 3.469 | 3.469 | 3.469 | 0.0 | 0.48 Comm | 0.91697 | 0.91697 | 0.91697 | 0.0 | 0.13 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.2369 | 1.2369 | 1.2369 | 0.0 | 0.17 Other | | 0.2316 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12833 ave 12833 max 12833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263712 Ave neighs/atom = 631.856 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.508388486119, Press = -0.44511206548158 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 266.06998 -1665.4266 0 -1596.6765 -18.072177 189542.86 13000 273.94285 -1666.2389 0 -1595.4545 -16.935721 189636.95 Loop time of 870.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.099 ns/day, 241.800 hours/ns, 1.149 timesteps/s 38.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 863.04 | 863.04 | 863.04 | 0.0 | 99.15 Neigh | 5.1259 | 5.1259 | 5.1259 | 0.0 | 0.59 Comm | 0.92567 | 0.92567 | 0.92567 | 0.0 | 0.11 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.88471 | 0.88471 | 0.88471 | 0.0 | 0.10 Other | | 0.5051 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12847 ave 12847 max 12847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.26336e+06 ave 1.26336e+06 max 1.26336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263357 Ave neighs/atom = 631.678 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.483217413584, Press = 0.392371275846458 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 273.94285 -1666.2389 0 -1595.4545 -16.935721 189636.95 14000 270.36445 -1666.291 0 -1596.4313 64.752791 188631.1 Loop time of 1007.89 on 1 procs for 1000 steps with 2000 atoms Performance: 0.086 ns/day, 279.969 hours/ns, 0.992 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 999.63 | 999.63 | 999.63 | 0.0 | 99.18 Neigh | 5.2665 | 5.2665 | 5.2665 | 0.0 | 0.52 Comm | 1.3127 | 1.3127 | 1.3127 | 0.0 | 0.13 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 1.343 | 1.343 | 1.343 | 0.0 | 0.13 Other | | 0.338 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12821 ave 12821 max 12821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.26553e+06 ave 1.26553e+06 max 1.26553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1265531 Ave neighs/atom = 632.765 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.531621352282, Press = -0.0576207876139759 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 270.36445 -1666.291 0 -1596.4313 64.752791 188631.1 15000 272.87197 -1663.9165 0 -1593.4088 21.212111 189360.22 Loop time of 999.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.086 ns/day, 277.564 hours/ns, 1.001 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 990.74 | 990.74 | 990.74 | 0.0 | 99.15 Neigh | 5.2941 | 5.2941 | 5.2941 | 0.0 | 0.53 Comm | 1.4154 | 1.4154 | 1.4154 | 0.0 | 0.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.124 | 1.124 | 1.124 | 0.0 | 0.11 Other | | 0.6592 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12807 ave 12807 max 12807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.25781e+06 ave 1.25781e+06 max 1.25781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1257806 Ave neighs/atom = 628.903 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.378776451938, Press = -0.877391187611228 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 272.87197 -1663.9165 0 -1593.4088 21.212111 189360.22 16000 278.9798 -1667.4867 0 -1595.4008 -71.929743 190258.64 Loop time of 928.167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 257.824 hours/ns, 1.077 timesteps/s 35.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 920.44 | 920.44 | 920.44 | 0.0 | 99.17 Neigh | 5.032 | 5.032 | 5.032 | 0.0 | 0.54 Comm | 0.86487 | 0.86487 | 0.86487 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.375 | 1.375 | 1.375 | 0.0 | 0.15 Other | | 0.4513 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12819 ave 12819 max 12819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.25721e+06 ave 1.25721e+06 max 1.25721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1257213 Ave neighs/atom = 628.606 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.356276517692, Press = -0.733095201065018 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory a = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 334.1391 -1641.7597 0 -1555.4211 -16.133859 192353.41 17000 340.31749 -1646.6938 0 -1558.7588 -0.23355636 191922.06 Loop time of 938.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 260.743 hours/ns, 1.065 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 930.67 | 930.67 | 930.67 | 0.0 | 99.15 Neigh | 5.0327 | 5.0327 | 5.0327 | 0.0 | 0.54 Comm | 1.2604 | 1.2604 | 1.2604 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.4869 | 1.4869 | 1.4869 | 0.0 | 0.16 Other | | 0.2267 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24358e+06 ave 1.24358e+06 max 1.24358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243583 Ave neighs/atom = 621.792 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.549158570429, Press = 1.08860485046729 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 340.31749 -1646.6938 0 -1558.7588 -0.23355636 191922.06 18000 330.4871 -1646.4581 0 -1561.0632 8.8144337 191674.4 Loop time of 984.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.088 ns/day, 273.602 hours/ns, 1.015 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 976.09 | 976.09 | 976.09 | 0.0 | 99.10 Neigh | 5.6687 | 5.6687 | 5.6687 | 0.0 | 0.58 Comm | 1.6366 | 1.6366 | 1.6366 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3445 | 1.3445 | 1.3445 | 0.0 | 0.14 Other | | 0.2264 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24453e+06 ave 1.24453e+06 max 1.24453e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244532 Ave neighs/atom = 622.266 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.498929413555, Press = 0.870259171051095 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 330.4871 -1646.4581 0 -1561.0632 8.8144337 191674.4 19000 333.88077 -1645.2753 0 -1559.0035 45.051608 191403.25 Loop time of 906.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.095 ns/day, 251.732 hours/ns, 1.103 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 896.78 | 896.78 | 896.78 | 0.0 | 98.96 Neigh | 5.7056 | 5.7056 | 5.7056 | 0.0 | 0.63 Comm | 1.3478 | 1.3478 | 1.3478 | 0.0 | 0.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.8129 | 1.8129 | 1.8129 | 0.0 | 0.20 Other | | 0.5853 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24588e+06 ave 1.24588e+06 max 1.24588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245884 Ave neighs/atom = 622.942 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.433126364327, Press = 0.570715030034656 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 333.88077 -1645.2753 0 -1559.0035 45.051608 191403.25 20000 340.84831 -1645.2787 0 -1557.2066 -97.894736 193101.34 Loop time of 888.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.097 ns/day, 246.684 hours/ns, 1.126 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 880.05 | 880.05 | 880.05 | 0.0 | 99.10 Neigh | 5.1057 | 5.1057 | 5.1057 | 0.0 | 0.57 Comm | 1.2107 | 1.2107 | 1.2107 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.2248 | 1.2248 | 1.2248 | 0.0 | 0.14 Other | | 0.4706 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12721 ave 12721 max 12721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.23806e+06 ave 1.23806e+06 max 1.23806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1238062 Ave neighs/atom = 619.031 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.420729178066, Press = 0.737890564205846 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 340.84831 -1645.2787 0 -1557.2066 -97.894736 193101.34 21000 327.55533 -1646.4129 0 -1561.7755 30.791119 191408.17 Loop time of 850.059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.102 ns/day, 236.128 hours/ns, 1.176 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 842.61 | 842.61 | 842.61 | 0.0 | 99.12 Neigh | 4.5982 | 4.5982 | 4.5982 | 0.0 | 0.54 Comm | 1.2534 | 1.2534 | 1.2534 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1123 | 1.1123 | 1.1123 | 0.0 | 0.13 Other | | 0.4825 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12759 ave 12759 max 12759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24675e+06 ave 1.24675e+06 max 1.24675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246751 Ave neighs/atom = 623.375 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.456975205212, Press = 0.941835906482268 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 327.55533 -1646.4129 0 -1561.7755 30.791119 191408.17 22000 344.06072 -1642.4254 0 -1553.5232 -0.28091669 192298.33 Loop time of 774.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.112 ns/day, 215.103 hours/ns, 1.291 timesteps/s 42.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 767.41 | 767.41 | 767.41 | 0.0 | 99.10 Neigh | 4.1337 | 4.1337 | 4.1337 | 0.0 | 0.53 Comm | 0.8351 | 0.8351 | 0.8351 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4886 | 1.4886 | 1.4886 | 0.0 | 0.19 Other | | 0.5071 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.23392e+06 ave 1.23392e+06 max 1.23392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1233915 Ave neighs/atom = 616.957 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.506008086631, Press = 0.112150651088225 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 344.06072 -1642.4254 0 -1553.5232 -0.28091669 192298.33 23000 332.69718 -1650.2312 0 -1564.2652 -55.186092 192136.48 Loop time of 743.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.116 ns/day, 206.654 hours/ns, 1.344 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 737.44 | 737.44 | 737.44 | 0.0 | 99.13 Neigh | 4.4528 | 4.4528 | 4.4528 | 0.0 | 0.60 Comm | 0.68596 | 0.68596 | 0.68596 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.9935 | 0.9935 | 0.9935 | 0.0 | 0.13 Other | | 0.3767 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757 ave 12757 max 12757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24152e+06 ave 1.24152e+06 max 1.24152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241516 Ave neighs/atom = 620.758 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.53777678363, Press = 1.00501908216426 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 332.69718 -1650.2312 0 -1564.2652 -55.186092 192136.48 24000 341.52691 -1644.4151 0 -1556.1676 71.717634 191335.21 Loop time of 693.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.125 ns/day, 192.767 hours/ns, 1.441 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 686.37 | 686.37 | 686.37 | 0.0 | 98.91 Neigh | 4.7945 | 4.7945 | 4.7945 | 0.0 | 0.69 Comm | 0.86622 | 0.86622 | 0.86622 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1706 | 1.1706 | 1.1706 | 0.0 | 0.17 Other | | 0.7568 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.2437e+06 ave 1.2437e+06 max 1.2437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243703 Ave neighs/atom = 621.851 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.597246684792, Press = 0.549681400063894 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 341.52691 -1644.4151 0 -1556.1676 71.717634 191335.21 25000 340.49286 -1647.1513 0 -1559.171 14.433777 191791.37 Loop time of 670.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.129 ns/day, 186.175 hours/ns, 1.492 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 663.46 | 663.46 | 663.46 | 0.0 | 98.99 Neigh | 4.5306 | 4.5306 | 4.5306 | 0.0 | 0.68 Comm | 1.0649 | 1.0649 | 1.0649 | 0.0 | 0.16 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.92733 | 0.92733 | 0.92733 | 0.0 | 0.14 Other | | 0.2446 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24073e+06 ave 1.24073e+06 max 1.24073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240728 Ave neighs/atom = 620.364 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.655307409971, Press = -0.102496259051893 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 340.49286 -1647.1513 0 -1559.171 14.433777 191791.37 26000 326.25919 -1645.1482 0 -1560.8457 -34.613105 192248.61 Loop time of 766.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.113 ns/day, 212.841 hours/ns, 1.305 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 758.54 | 758.54 | 758.54 | 0.0 | 99.00 Neigh | 4.9048 | 4.9048 | 4.9048 | 0.0 | 0.64 Comm | 0.75162 | 0.75162 | 0.75162 | 0.0 | 0.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.6141 | 1.6141 | 1.6141 | 0.0 | 0.21 Other | | 0.4143 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24151e+06 ave 1.24151e+06 max 1.24151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1241514 Ave neighs/atom = 620.757 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.562893302399, Press = 1.04103617869241 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 326.25919 -1645.1482 0 -1560.8457 -34.613105 192248.61 27000 331.75532 -1646.9808 0 -1561.2582 14.612034 191636.79 Loop time of 792.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.109 ns/day, 220.265 hours/ns, 1.261 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 785.55 | 785.55 | 785.55 | 0.0 | 99.07 Neigh | 4.9041 | 4.9041 | 4.9041 | 0.0 | 0.62 Comm | 0.76042 | 0.76042 | 0.76042 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.408 | 1.408 | 1.408 | 0.0 | 0.18 Other | | 0.332 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12767 ave 12767 max 12767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24443e+06 ave 1.24443e+06 max 1.24443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1244430 Ave neighs/atom = 622.215 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.646025057606, Press = 0.284084298991802 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 331.75532 -1646.9808 0 -1561.2582 14.612034 191636.79 28000 339.10342 -1645.7787 0 -1558.1574 8.9866462 191951.07 Loop time of 747.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.116 ns/day, 207.612 hours/ns, 1.338 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.34 | 741.34 | 741.34 | 0.0 | 99.19 Neigh | 3.5164 | 3.5164 | 3.5164 | 0.0 | 0.47 Comm | 0.57179 | 0.57179 | 0.57179 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.381 | 1.381 | 1.381 | 0.0 | 0.18 Other | | 0.5906 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12781 ave 12781 max 12781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.246e+06 ave 1.246e+06 max 1.246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246005 Ave neighs/atom = 623.003 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.604265780965, Press = 0.715618523063401 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 339.10342 -1645.7787 0 -1558.1574 8.9866462 191951.07 29000 334.6302 -1644.4397 0 -1557.9742 64.052666 191323.41 Loop time of 735.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.117 ns/day, 204.276 hours/ns, 1.360 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 728.85 | 728.85 | 728.85 | 0.0 | 99.11 Neigh | 4.3498 | 4.3498 | 4.3498 | 0.0 | 0.59 Comm | 1.0237 | 1.0237 | 1.0237 | 0.0 | 0.14 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.0313 | 1.0313 | 1.0313 | 0.0 | 0.14 Other | | 0.1448 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.23722e+06 ave 1.23722e+06 max 1.23722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1237215 Ave neighs/atom = 618.607 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.726884643816, Press = 0.153577529251777 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 334.6302 -1644.4397 0 -1557.9742 64.052666 191323.41 30000 339.71515 -1645.845 0 -1558.0657 -26.821577 192329.62 Loop time of 733.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.118 ns/day, 203.767 hours/ns, 1.363 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 726.86 | 726.86 | 726.86 | 0.0 | 99.09 Neigh | 4.3971 | 4.3971 | 4.3971 | 0.0 | 0.60 Comm | 1.1995 | 1.1995 | 1.1995 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.90806 | 0.90806 | 0.90806 | 0.0 | 0.12 Other | | 0.1981 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12777 ave 12777 max 12777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24008e+06 ave 1.24008e+06 max 1.24008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240075 Ave neighs/atom = 620.038 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.771734282851, Press = 0.150781103688113 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 339.71515 -1645.845 0 -1558.0657 -26.821577 192329.62 31000 341.64368 -1646.9863 0 -1558.7086 -42.137062 192421.11 Loop time of 737.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.117 ns/day, 204.954 hours/ns, 1.355 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 730.85 | 730.85 | 730.85 | 0.0 | 99.05 Neigh | 4.1199 | 4.1199 | 4.1199 | 0.0 | 0.56 Comm | 1.2302 | 1.2302 | 1.2302 | 0.0 | 0.17 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2691 | 1.2691 | 1.2691 | 0.0 | 0.17 Other | | 0.3619 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24616e+06 ave 1.24616e+06 max 1.24616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1246161 Ave neighs/atom = 623.081 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.85454652484, Press = 0.57523000207535 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 341.64368 -1646.9863 0 -1558.7086 -42.137062 192421.11 32000 329.80806 -1649.0525 0 -1563.833 178.14383 189593.94 Loop time of 723.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.119 ns/day, 200.943 hours/ns, 1.382 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 716.98 | 716.98 | 716.98 | 0.0 | 99.11 Neigh | 4.1269 | 4.1269 | 4.1269 | 0.0 | 0.57 Comm | 0.78028 | 0.78028 | 0.78028 | 0.0 | 0.11 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.0726 | 1.0726 | 1.0726 | 0.0 | 0.15 Other | | 0.4387 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12835 ave 12835 max 12835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.2594e+06 ave 1.2594e+06 max 1.2594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1259396 Ave neighs/atom = 629.698 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.894772491317, Press = 0.321579061355874 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 329.80806 -1649.0525 0 -1563.833 178.14383 189593.94 33000 328.14991 -1646.1828 0 -1561.3918 -82.848726 192708.96 Loop time of 729.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.119 ns/day, 202.529 hours/ns, 1.372 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 722.03 | 722.03 | 722.03 | 0.0 | 99.03 Neigh | 4.5621 | 4.5621 | 4.5621 | 0.0 | 0.63 Comm | 0.8048 | 0.8048 | 0.8048 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2329 | 1.2329 | 1.2329 | 0.0 | 0.17 Other | | 0.4703 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12733 ave 12733 max 12733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.23552e+06 ave 1.23552e+06 max 1.23552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1235522 Ave neighs/atom = 617.761 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.863416979773, Press = 0.232753577670632 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 328.14991 -1646.1828 0 -1561.3918 -82.848726 192708.96 34000 346.16824 -1646.5036 0 -1557.0569 4.6785772 192011.84 Loop time of 699.174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.124 ns/day, 194.215 hours/ns, 1.430 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 693.66 | 693.66 | 693.66 | 0.0 | 99.21 Neigh | 3.3699 | 3.3699 | 3.3699 | 0.0 | 0.48 Comm | 0.88612 | 0.88612 | 0.88612 | 0.0 | 0.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.88588 | 0.88588 | 0.88588 | 0.0 | 0.13 Other | | 0.3734 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24519e+06 ave 1.24519e+06 max 1.24519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1245193 Ave neighs/atom = 622.596 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.897204903827, Press = 0.519833523542142 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 346.16824 -1646.5036 0 -1557.0569 4.6785772 192011.84 35000 335.34046 -1644.5501 0 -1557.9011 48.683678 191490.06 Loop time of 691.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.125 ns/day, 192.161 hours/ns, 1.446 timesteps/s 47.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 685.57 | 685.57 | 685.57 | 0.0 | 99.10 Neigh | 3.9328 | 3.9328 | 3.9328 | 0.0 | 0.57 Comm | 1.1898 | 1.1898 | 1.1898 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.8228 | 0.8228 | 0.8228 | 0.0 | 0.12 Other | | 0.2634 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12777 ave 12777 max 12777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.24398e+06 ave 1.24398e+06 max 1.24398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1243984 Ave neighs/atom = 621.992 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.913949050343, Press = 0.34843471547758 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.742 | 8.742 | 8.742 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 335.34046 -1644.5501 0 -1557.9011 48.683678 191490.06 36000 341.99251 -1643.9625 0 -1555.5947 -39.44625 192606.72 Loop time of 687.596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.126 ns/day, 190.999 hours/ns, 1.454 timesteps/s 47.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 681.27 | 681.27 | 681.27 | 0.0 | 99.08 Neigh | 3.8342 | 3.8342 | 3.8342 | 0.0 | 0.56 Comm | 1.0073 | 1.0073 | 1.0073 | 0.0 | 0.15 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 1.0532 | 1.0532 | 1.0532 | 0.0 | 0.15 Other | | 0.4342 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.23752e+06 ave 1.23752e+06 max 1.23752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1237517 Ave neighs/atom = 618.759 Neighbor list builds = 7 Dangerous builds = 0 191879.117330208 ALL DONE Total wall time: 8:09:47