LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -37039.998 0 -36716.216 2158.978 160187.03 1000 333.93255 -36711.018 0 -36365.748 441.89001 160947.69 Loop time of 41.7165 on 1 procs for 1000 steps with 8000 atoms Performance: 2.071 ns/day, 11.588 hours/ns, 23.971 timesteps/s 92.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.367 | 41.367 | 41.367 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037497 | 0.037497 | 0.037497 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27651 | 0.27651 | 0.27651 | 0.0 | 0.66 Other | | 0.03586 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 333.93255 -36711.018 0 -36365.748 441.89001 160947.69 2000 300.00997 -36709.745 0 -36399.549 -298.44609 161024.07 Loop time of 39.3765 on 1 procs for 1000 steps with 8000 atoms Performance: 2.194 ns/day, 10.938 hours/ns, 25.396 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.067 | 39.067 | 39.067 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038529 | 0.038529 | 0.038529 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24166 | 0.24166 | 0.24166 | 0.0 | 0.61 Other | | 0.02897 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272670 ave 272670 max 272670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272670 Ave neighs/atom = 34.0838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 300.00997 -36709.745 0 -36399.549 -298.44609 161024.07 3000 319.15725 -36713.661 0 -36383.668 -499.47149 161067.98 Loop time of 38.0526 on 1 procs for 1000 steps with 8000 atoms Performance: 2.271 nsday, 10.677 hours/ns, 26.016 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.149 | 38.149 | 38.149 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033593 | 0.033593 | 0.033593 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2256 | 0.2256 | 0.2256 | 0.0 | 0.59 Other | | 0.02861 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272948 ave 272948 max 272948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272948 Ave neighs/atom = 34.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 337.9421 -36690.85 0 -36341.434 453.59369 160977.67 4000 316.6986 -36675.653 0 -36348.202 446.92122 160975.39 Loop time of 36.5948 on 1 procs for 1000 steps with 8000 atoms Performance: 2.361 ns/day, 10.165 hours/ns, 27.326 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.313 | 36.313 | 36.313 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034421 | 0.034421 | 0.034421 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21348 | 0.21348 | 0.21348 | 0.0 | 0.58 Other | | 0.03433 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272868 ave 272868 max 272868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272868 Ave neighs/atom = 34.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 316.6986 -36675.653 0 -36348.202 446.92122 160975.39 5000 330.20838 -36691.784 0 -36350.365 580.03198 160946.98 Loop time of 36.4837 on 1 procs for 1000 steps with 8000 atoms Performance: 2.368 ns/day, 10.134 hours/ns, 27.410 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.202 | 36.202 | 36.202 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031702 | 0.031702 | 0.031702 | 0.0 | 0.09 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21997 | 0.21997 | 0.21997 | 0.0 | 0.60 Other | | 0.02951 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 273068 ave 273068 max 273068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273068 Ave neighs/atom = 34.1335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.715992816056, Press = -242.745316634084 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 330.20838 -36691.784 0 -36350.365 580.03198 160946.98 6000 339.00003 -36692.024 0 -36341.514 946.66306 160901.99 Loop time of 36.4183 on 1 procs for 1000 steps with 8000 atoms Performance: 2.372 ns/day, 10.116 hours/ns, 27.459 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.141 | 36.141 | 36.141 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032054 | 0.032054 | 0.032054 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.21612 | 0.21612 | 0.21612 | 0.0 | 0.59 Other | | 0.02911 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272890 ave 272890 max 272890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272890 Ave neighs/atom = 34.1112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723941876148, Press = -33.1593199652543 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 339.00003 -36692.024 0 -36341.514 946.66306 160901.99 7000 314.49838 -36678.578 0 -36353.402 784.1876 160925.37 Loop time of 35.8334 on 1 procs for 1000 steps with 8000 atoms Performance: 2.411 ns/day, 9.954 hours/ns, 27.907 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.549 | 35.549 | 35.549 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032598 | 0.032598 | 0.032598 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22195 | 0.22195 | 0.22195 | 0.0 | 0.62 Other | | 0.02937 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907008811963, Press = -16.5236688671399 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 314.49838 -36678.578 0 -36353.402 784.1876 160925.37 8000 338.98109 -36692.211 0 -36341.721 219.63875 161011.79 Loop time of 35.9207 on 1 procs for 1000 steps with 8000 atoms Performance: 2.405 ns/day, 9.978 hours/ns, 27.839 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.643 | 35.643 | 35.643 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033011 | 0.033011 | 0.033011 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21495 | 0.21495 | 0.21495 | 0.0 | 0.60 Other | | 0.02936 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272926 ave 272926 max 272926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272926 Ave neighs/atom = 34.1157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077027138161, Press = -7.86043248987724 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 338.98109 -36692.211 0 -36341.721 219.63875 161011.79 9000 334.03055 -36695.443 0 -36350.071 160.9999 161010.59 Loop time of 37.4173 on 1 procs for 1000 steps with 8000 atoms Performance: 2.309 ns/day, 10.394 hours/ns, 26.726 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.126 | 37.126 | 37.126 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033659 | 0.033659 | 0.033659 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22798 | 0.22798 | 0.22798 | 0.0 | 0.61 Other | | 0.02965 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272908 ave 272908 max 272908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272908 Ave neighs/atom = 34.1135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.020369815236, Press = -5.96500850718059 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 334.03055 -36695.443 0 -36350.071 160.9999 161010.59 10000 335.94764 -36695.411 0 -36348.057 155.07932 161017.37 Loop time of 38.2528 on 1 procs for 1000 steps with 8000 atoms Performance: 2.259 ns/day, 10.626 hours/ns, 26.142 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.948 | 37.948 | 37.948 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034799 | 0.034799 | 0.034799 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23824 | 0.23824 | 0.23824 | 0.0 | 0.62 Other | | 0.03119 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272876 ave 272876 max 272876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272876 Ave neighs/atom = 34.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.13309309181, Press = -5.70729324506927 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 335.94764 -36695.411 0 -36348.057 155.07932 161017.37 11000 334.5374 -36684.811 0 -36338.916 111.97154 161036.15 Loop time of 36.5696 on 1 procs for 1000 steps with 8000 atoms Performance: 2.363 ns/day, 10.158 hours/ns, 27.345 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.284 | 36.284 | 36.284 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032828 | 0.032828 | 0.032828 | 0.0 | 0.09 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 0.61 Other | | 0.02986 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272762 ave 272762 max 272762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272762 Ave neighs/atom = 34.0953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.220906527545, Press = -6.38861338398551 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 334.5374 -36684.811 0 -36338.916 111.97154 161036.15 12000 328.06895 -36687.416 0 -36348.209 -16.304745 161042.35 Loop time of 35.8398 on 1 procs for 1000 steps with 8000 atoms Performance: 2.411 ns/day, 9.955 hours/ns, 27.902 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.557 | 35.557 | 35.557 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03311 | 0.03311 | 0.03311 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21956 | 0.21956 | 0.21956 | 0.0 | 0.61 Other | | 0.03016 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272834 ave 272834 max 272834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272834 Ave neighs/atom = 34.1043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336306361543, Press = -6.84060600125214 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 328.06895 -36687.416 0 -36348.209 -16.304745 161042.35 13000 337.56239 -36695.175 0 -36346.152 -134.6829 161059.11 Loop time of 35.6847 on 1 procs for 1000 steps with 8000 atoms Performance: 2.421 ns/day, 9.912 hours/ns, 28.023 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.409 | 35.409 | 35.409 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031913 | 0.031913 | 0.031913 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21415 | 0.21415 | 0.21415 | 0.0 | 0.60 Other | | 0.02931 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272868 ave 272868 max 272868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272868 Ave neighs/atom = 34.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475281325149, Press = -4.00976699355511 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 337.56239 -36695.175 0 -36346.152 -134.6829 161059.11 14000 331.18066 -36682.007 0 -36339.582 -65.06712 161061.81 Loop time of 35.8019 on 1 procs for 1000 steps with 8000 atoms Performance: 2.413 ns/day, 9.945 hours/ns, 27.931 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.525 | 35.525 | 35.525 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032169 | 0.032169 | 0.032169 | 0.0 | 0.09 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21507 | 0.21507 | 0.21507 | 0.0 | 0.60 Other | | 0.02956 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.465058409387, Press = -2.40073821293022 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 331.18066 -36682.007 0 -36339.582 -65.06712 161061.81 15000 331.25738 -36691.546 0 -36349.042 -115.03554 161054.48 Loop time of 36.2469 on 1 procs for 1000 steps with 8000 atoms Performance: 2.384 ns/day, 10.069 hours/ns, 27.589 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.964 | 35.964 | 35.964 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032511 | 0.032511 | 0.032511 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22103 | 0.22103 | 0.22103 | 0.0 | 0.61 Other | | 0.02967 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272916 ave 272916 max 272916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272916 Ave neighs/atom = 34.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.566237857407, Press = -2.09670511881979 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 331.25738 -36691.546 0 -36349.042 -115.03554 161054.48 16000 340.68784 -36698.048 0 -36345.794 -209.4173 161075.19 Loop time of 35.8009 on 1 procs for 1000 steps with 8000 atoms Performance: 2.413 ns/day, 9.945 hours/ns, 27.932 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.523 | 35.523 | 35.523 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03214 | 0.03214 | 0.03214 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21519 | 0.21519 | 0.21519 | 0.0 | 0.60 Other | | 0.03042 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272812 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 34.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.602502394652, Press = -2.41225661811234 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 340.68784 -36698.048 0 -36345.794 -209.4173 161075.19 17000 339.55117 -36695.155 0 -36344.076 -540.26819 161123.07 Loop time of 35.6967 on 1 procs for 1000 steps with 8000 atoms Performance: 2.420 ns/day, 9.916 hours/ns, 28.014 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.417 | 35.417 | 35.417 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031635 | 0.031635 | 0.031635 | 0.0 | 0.09 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21755 | 0.21755 | 0.21755 | 0.0 | 0.61 Other | | 0.03048 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272708 ave 272708 max 272708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272708 Ave neighs/atom = 34.0885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.565339482305, Press = -2.91684830615841 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 339.55117 -36695.155 0 -36344.076 -540.26819 161123.07 18000 333.61623 -36694.055 0 -36349.112 -621.18536 161134.14 Loop time of 36.1693 on 1 procs for 1000 steps with 8000 atoms Performance: 2.389 ns/day, 10.047 hours/ns, 27.648 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.887 | 35.887 | 35.887 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03228 | 0.03228 | 0.03228 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22012 | 0.22012 | 0.22012 | 0.0 | 0.61 Other | | 0.0301 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272764 ave 272764 max 272764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272764 Ave neighs/atom = 34.0955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.550690623946, Press = -2.72147262670343 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 333.61623 -36694.055 0 -36349.112 -621.18536 161134.14 19000 338.69241 -36692.602 0 -36342.41 -634.3964 161141.75 Loop time of 35.9322 on 1 procs for 1000 steps with 8000 atoms Performance: 2.405 ns/day, 9.981 hours/ns, 27.830 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.653 | 35.653 | 35.653 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032683 | 0.032683 | 0.032683 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21685 | 0.21685 | 0.21685 | 0.0 | 0.60 Other | | 0.02966 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272788 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 34.0985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.604820466643, Press = -2.21071288664451 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 338.69241 -36692.602 0 -36342.41 -634.3964 161141.75 20000 333.42612 -36693.362 0 -36348.615 -444.33266 161109.17 Loop time of 34.6982 on 1 procs for 1000 steps with 8000 atoms Performance: 2.490 ns/day, 9.638 hours/ns, 28.820 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.422 | 34.422 | 34.422 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031451 | 0.031451 | 0.031451 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21602 | 0.21602 | 0.21602 | 0.0 | 0.62 Other | | 0.02913 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272724 ave 272724 max 272724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272724 Ave neighs/atom = 34.0905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573274408513, Press = -1.64968096352889 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 333.42612 -36693.362 0 -36348.615 -444.33266 161109.17 21000 338.29803 -36698.525 0 -36348.741 -222.72084 161070.43 Loop time of 34.0853 on 1 procs for 1000 steps with 8000 atoms Performance: 2.535 ns/day, 9.468 hours/ns, 29.338 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.82 | 33.82 | 33.82 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20579 | 0.20579 | 0.20579 | 0.0 | 0.60 Other | | 0.02833 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272790 ave 272790 max 272790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272790 Ave neighs/atom = 34.0988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502092656207, Press = -1.16583148432636 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 338.29803 -36698.525 0 -36348.741 -222.72084 161070.43 22000 324.32197 -36686.949 0 -36351.615 -139.0895 161058.11 Loop time of 34.2512 on 1 procs for 1000 steps with 8000 atoms Performance: 2.523 ns/day, 9.514 hours/ns, 29.196 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.979 | 33.979 | 33.979 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030473 | 0.030473 | 0.030473 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21388 | 0.21388 | 0.21388 | 0.0 | 0.62 Other | | 0.0281 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272754 ave 272754 max 272754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272754 Ave neighs/atom = 34.0943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453678271141, Press = -1.01918348089144 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 324.32197 -36686.949 0 -36351.615 -139.0895 161058.11 23000 331.43125 -36683.14 0 -36340.456 -184.79902 161080.4 Loop time of 33.8337 on 1 procs for 1000 steps with 8000 atoms Performance: 2.554 ns/day, 9.398 hours/ns, 29.556 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.569 | 33.569 | 33.569 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030588 | 0.030588 | 0.030588 | 0.0 | 0.09 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.20613 | 0.20613 | 0.20613 | 0.0 | 0.61 Other | | 0.02831 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.497528927306, Press = -1.01473325791975 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 331.43125 -36683.14 0 -36340.456 -184.79902 161080.4 24000 333.57052 -36693.341 0 -36348.445 -463.76193 161106.37 Loop time of 33.6288 on 1 procs for 1000 steps with 8000 atoms Performance: 2.569 ns/day, 9.341 hours/ns, 29.736 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.364 | 33.364 | 33.364 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030232 | 0.030232 | 0.030232 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20616 | 0.20616 | 0.20616 | 0.0 | 0.61 Other | | 0.02834 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272852 ave 272852 max 272852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272852 Ave neighs/atom = 34.1065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532451423989, Press = -0.97920001304323 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 333.57052 -36693.341 0 -36348.445 -463.76193 161106.37 25000 332.87788 -36691.27 0 -36347.09 -758.48178 161153.5 Loop time of 33.8143 on 1 procs for 1000 steps with 8000 atoms Performance: 2.555 ns/day, 9.393 hours/ns, 29.573 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.553 | 33.553 | 33.553 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030296 | 0.030296 | 0.030296 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 0.60 Other | | 0.02806 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272870 ave 272870 max 272870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272870 Ave neighs/atom = 34.1088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573129968246, Press = -0.866157941823969 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 332.87788 -36691.27 0 -36347.09 -758.48178 161153.5 26000 339.23553 -36687.278 0 -36336.525 -844.62935 161181.06 Loop time of 36.502 on 1 procs for 1000 steps with 8000 atoms Performance: 2.367 ns/day, 10.139 hours/ns, 27.396 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.223 | 36.223 | 36.223 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032723 | 0.032723 | 0.032723 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21744 | 0.21744 | 0.21744 | 0.0 | 0.60 Other | | 0.02909 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272722 ave 272722 max 272722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272722 Ave neighs/atom = 34.0902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.569467608803, Press = -0.651531938580311 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 339.23553 -36687.278 0 -36336.525 -844.62935 161181.06 27000 331.44524 -36692.464 0 -36349.765 -840.62988 161166.2 Loop time of 33.3211 on 1 procs for 1000 steps with 8000 atoms Performance: 2.593 ns/day, 9.256 hours/ns, 30.011 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.057 | 33.057 | 33.057 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02996 | 0.02996 | 0.02996 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20598 | 0.20598 | 0.20598 | 0.0 | 0.62 Other | | 0.02794 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272814 ave 272814 max 272814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272814 Ave neighs/atom = 34.1018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59211704021, Press = -0.51473147085299 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 331.44524 -36692.464 0 -36349.765 -840.62988 161166.2 28000 337.66269 -36687.958 0 -36338.831 -675.14944 161153.35 Loop time of 33.1524 on 1 procs for 1000 steps with 8000 atoms Performance: 2.606 ns/day, 9.209 hours/ns, 30.164 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.895 | 32.895 | 32.895 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029579 | 0.029579 | 0.029579 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19931 | 0.19931 | 0.19931 | 0.0 | 0.60 Other | | 0.02819 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272700 ave 272700 max 272700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272700 Ave neighs/atom = 34.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.621812891212, Press = -0.44687447451842 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 337.66269 -36687.958 0 -36338.831 -675.14944 161153.35 29000 330.45297 -36695.401 0 -36353.728 -369.95294 161091.65 Loop time of 33.2028 on 1 procs for 1000 steps with 8000 atoms Performance: 2.602 ns/day, 9.223 hours/ns, 30.118 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.938 | 32.938 | 32.938 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029844 | 0.029844 | 0.029844 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20699 | 0.20699 | 0.20699 | 0.0 | 0.62 Other | | 0.02837 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272800 ave 272800 max 272800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272800 Ave neighs/atom = 34.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.624632531431, Press = -0.444994337706657 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 330.45297 -36695.401 0 -36353.728 -369.95294 161091.65 30000 334.63329 -36691.279 0 -36345.284 -221.60368 161074.94 Loop time of 33.0546 on 1 procs for 1000 steps with 8000 atoms Performance: 2.614 ns/day, 9.182 hours/ns, 30.253 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.794 | 32.794 | 32.794 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02956 | 0.02956 | 0.02956 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19872 | 0.19872 | 0.19872 | 0.0 | 0.60 Other | | 0.03255 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272654 ave 272654 max 272654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272654 Ave neighs/atom = 34.0817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.627082656414, Press = -0.486873683678324 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 334.63329 -36691.279 0 -36345.284 -221.60368 161074.94 31000 337.60894 -36691.468 0 -36342.397 -104.88043 161063.57 Loop time of 33.3036 on 1 procs for 1000 steps with 8000 atoms Performance: 2.594 ns/day, 9.251 hours/ns, 30.027 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.042 | 33.042 | 33.042 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034773 | 0.034773 | 0.034773 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1991 | 0.1991 | 0.1991 | 0.0 | 0.60 Other | | 0.0279 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272862 ave 272862 max 272862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272862 Ave neighs/atom = 34.1078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625300684713, Press = -0.480280440372089 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 337.60894 -36691.468 0 -36342.397 -104.88043 161063.57 32000 334.80909 -36696.958 0 -36350.781 -33.350207 161039.78 Loop time of 33.324 on 1 procs for 1000 steps with 8000 atoms Performance: 2.593 ns/day, 9.257 hours/ns, 30.008 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.064 | 33.064 | 33.064 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030085 | 0.030085 | 0.030085 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20221 | 0.20221 | 0.20221 | 0.0 | 0.61 Other | | 0.02816 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272756 ave 272756 max 272756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272756 Ave neighs/atom = 34.0945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.666906878851, Press = -0.481359640175511 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 334.80909 -36696.958 0 -36350.781 -33.350207 161039.78 33000 331.15929 -36686.892 0 -36344.489 -92.438421 161057.96 Loop time of 33.0422 on 1 procs for 1000 steps with 8000 atoms Performance: 2.615 ns/day, 9.178 hours/ns, 30.264 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.788 | 32.788 | 32.788 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029651 | 0.029651 | 0.029651 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19677 | 0.19677 | 0.19677 | 0.0 | 0.60 Other | | 0.02798 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.630811380084, Press = -0.338572325285531 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 331.15929 -36686.892 0 -36344.489 -92.438421 161057.96 34000 331.14043 -36689.02 0 -36346.636 -15.035288 161046.21 Loop time of 33.1479 on 1 procs for 1000 steps with 8000 atoms Performance: 2.607 ns/day, 9.208 hours/ns, 30.168 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.889 | 32.889 | 32.889 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029387 | 0.029387 | 0.029387 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20067 | 0.20067 | 0.20067 | 0.0 | 0.61 Other | | 0.02838 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272840 ave 272840 max 272840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272840 Ave neighs/atom = 34.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562420973228, Press = 0.0330671988997324 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 331.14043 -36689.02 0 -36346.636 -15.035288 161046.21 35000 331.72171 -36695.484 0 -36352.5 60.606374 161025.26 Loop time of 33.172 on 1 procs for 1000 steps with 8000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.146 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.914 | 32.914 | 32.914 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20017 | 0.20017 | 0.20017 | 0.0 | 0.60 Other | | 0.02803 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272820 ave 272820 max 272820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272820 Ave neighs/atom = 34.1025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554508133079, Press = 0.333829456007567 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 331.72171 -36695.484 0 -36352.5 60.606374 161025.26 36000 332.68468 -36691.805 0 -36347.825 195.45074 161010.32 Loop time of 33.3306 on 1 procs for 1000 steps with 8000 atoms Performance: 2.592 ns/day, 9.259 hours/ns, 30.002 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.066 | 33.066 | 33.066 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029912 | 0.029912 | 0.029912 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20164 | 0.20164 | 0.20164 | 0.0 | 0.60 Other | | 0.03287 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272800 ave 272800 max 272800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272800 Ave neighs/atom = 34.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52447452671, Press = 0.310117580440743 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 332.68468 -36691.805 0 -36347.825 195.45074 161010.32 37000 329.70307 -36686.637 0 -36345.74 180.36656 161018.7 Loop time of 33.0378 on 1 procs for 1000 steps with 8000 atoms Performance: 2.615 ns/day, 9.177 hours/ns, 30.268 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.778 | 32.778 | 32.778 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029517 | 0.029517 | 0.029517 | 0.0 | 0.09 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.20183 | 0.20183 | 0.20183 | 0.0 | 0.61 Other | | 0.02846 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272806 ave 272806 max 272806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272806 Ave neighs/atom = 34.1007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466163183684, Press = -0.0537110800889254 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 329.70307 -36686.637 0 -36345.74 180.36656 161018.7 38000 326.01608 -36691.902 0 -36354.817 130.69368 161012.24 Loop time of 33.1528 on 1 procs for 1000 steps with 8000 atoms Performance: 2.606 ns/day, 9.209 hours/ns, 30.163 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.896 | 32.896 | 32.896 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029923 | 0.029923 | 0.029923 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1991 | 0.1991 | 0.1991 | 0.0 | 0.60 Other | | 0.0277 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425845729412, Press = -0.326875605870578 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 326.01608 -36691.902 0 -36354.817 130.69368 161012.24 39000 331.16816 -36691.504 0 -36349.092 135.95863 161016.33 Loop time of 33.274 on 1 procs for 1000 steps with 8000 atoms Performance: 2.597 ns/day, 9.243 hours/ns, 30.054 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.016 | 33.016 | 33.016 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029521 | 0.029521 | 0.029521 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19964 | 0.19964 | 0.19964 | 0.0 | 0.60 Other | | 0.02835 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272872 ave 272872 max 272872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272872 Ave neighs/atom = 34.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.418621634255, Press = -0.354978150009679 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 331.16816 -36691.504 0 -36349.092 135.95863 161016.33 40000 336.58337 -36686.641 0 -36338.63 249.23157 161014.59 Loop time of 33.1648 on 1 procs for 1000 steps with 8000 atoms Performance: 2.605 ns/day, 9.212 hours/ns, 30.152 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.91 | 32.91 | 32.91 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029307 | 0.029307 | 0.029307 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19738 | 0.19738 | 0.19738 | 0.0 | 0.60 Other | | 0.02811 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272858 ave 272858 max 272858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272858 Ave neighs/atom = 34.1073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.435206292401, Press = -0.271043653084171 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 336.58337 -36686.641 0 -36338.63 249.23157 161014.59 41000 337.39895 -36694.825 0 -36345.971 406.84829 160980.76 Loop time of 32.5736 on 1 procs for 1000 steps with 8000 atoms Performance: 2.652 ns/day, 9.048 hours/ns, 30.700 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.32 | 32.32 | 32.32 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029304 | 0.029304 | 0.029304 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19608 | 0.19608 | 0.19608 | 0.0 | 0.60 Other | | 0.02799 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272870 ave 272870 max 272870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272870 Ave neighs/atom = 34.1088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425357574925, Press = -0.21495579941796 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 337.39895 -36694.825 0 -36345.971 406.84829 160980.76 42000 332.3918 -36689.211 0 -36345.533 579.86565 160957.91 Loop time of 32.4516 on 1 procs for 1000 steps with 8000 atoms Performance: 2.662 ns/day, 9.014 hours/ns, 30.815 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.191 | 32.191 | 32.191 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028637 | 0.028637 | 0.028637 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20427 | 0.20427 | 0.20427 | 0.0 | 0.63 Other | | 0.02765 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272802 ave 272802 max 272802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272802 Ave neighs/atom = 34.1003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388009948744, Press = -0.173632147370839 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 332.3918 -36689.211 0 -36345.533 579.86565 160957.91 43000 334.66727 -36694.087 0 -36348.057 722.49216 160931.75 Loop time of 32.1649 on 1 procs for 1000 steps with 8000 atoms Performance: 2.686 ns/day, 8.935 hours/ns, 31.090 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.917 | 31.917 | 31.917 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0289 | 0.0289 | 0.0289 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19142 | 0.19142 | 0.19142 | 0.0 | 0.60 Other | | 0.0271 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272882 ave 272882 max 272882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272882 Ave neighs/atom = 34.1103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38420172014, Press = -0.151008560057468 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 334.66727 -36694.087 0 -36348.057 722.49216 160931.75 44000 339.30756 -36691.842 0 -36341.015 930.11519 160908.86 Loop time of 32.1419 on 1 procs for 1000 steps with 8000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.112 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.888 | 31.888 | 31.888 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028686 | 0.028686 | 0.028686 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19769 | 0.19769 | 0.19769 | 0.0 | 0.62 Other | | 0.02728 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272868 ave 272868 max 272868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272868 Ave neighs/atom = 34.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420380747016, Press = -0.152047752016159 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 339.30756 -36691.842 0 -36341.015 930.11519 160908.86 45000 328.12178 -36686.815 0 -36347.553 996.40652 160894.9 Loop time of 32.0356 on 1 procs for 1000 steps with 8000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.215 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.773 | 31.773 | 31.773 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028816 | 0.028816 | 0.028816 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20626 | 0.20626 | 0.20626 | 0.0 | 0.64 Other | | 0.02743 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272848 ave 272848 max 272848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272848 Ave neighs/atom = 34.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419889598881, Press = -0.233080296194024 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 328.12178 -36686.815 0 -36347.553 996.40652 160894.9 46000 328.78574 -36689.096 0 -36349.148 608.73647 160949.48 Loop time of 32.2725 on 1 procs for 1000 steps with 8000 atoms Performance: 2.677 ns/day, 8.965 hours/ns, 30.986 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.014 | 32.014 | 32.014 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029083 | 0.029083 | 0.029083 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20201 | 0.20201 | 0.20201 | 0.0 | 0.63 Other | | 0.02702 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272934 ave 272934 max 272934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272934 Ave neighs/atom = 34.1168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420747333789, Press = -0.360276539217518 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 328.78574 -36689.096 0 -36349.148 608.73647 160949.48 47000 331.16397 -36694.146 0 -36351.738 378.21391 160979.33 Loop time of 32.0369 on 1 procs for 1000 steps with 8000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.214 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.789 | 31.789 | 31.789 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028811 | 0.028811 | 0.028811 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19198 | 0.19198 | 0.19198 | 0.0 | 0.60 Other | | 0.02743 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272832 ave 272832 max 272832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272832 Ave neighs/atom = 34.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407650942195, Press = -0.423322801055075 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 331.16397 -36694.146 0 -36351.738 378.21391 160979.33 48000 336.51145 -36691.9 0 -36343.963 330.10026 160996.01 Loop time of 32.4067 on 1 procs for 1000 steps with 8000 atoms Performance: 2.666 ns/day, 9.002 hours/ns, 30.858 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.154 | 32.154 | 32.154 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029571 | 0.029571 | 0.029571 | 0.0 | 0.09 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19492 | 0.19492 | 0.19492 | 0.0 | 0.60 Other | | 0.02779 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272824 ave 272824 max 272824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272824 Ave neighs/atom = 34.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395569189439, Press = -0.418978957918584 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 336.51145 -36691.9 0 -36343.963 330.10026 160996.01 49000 331.15817 -36698.839 0 -36356.437 463.21435 160959.21 Loop time of 32.4304 on 1 procs for 1000 steps with 8000 atoms Performance: 2.664 ns/day, 9.008 hours/ns, 30.835 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.175 | 32.175 | 32.175 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031146 | 0.031146 | 0.031146 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19735 | 0.19735 | 0.19735 | 0.0 | 0.61 Other | | 0.02714 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272924 ave 272924 max 272924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272924 Ave neighs/atom = 34.1155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386860592067, Press = -0.433026358063907 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 331.15817 -36698.839 0 -36356.437 463.21435 160959.21 50000 337.0852 -36691.72 0 -36343.191 1133.4519 160876.67 Loop time of 32.3474 on 1 procs for 1000 steps with 8000 atoms Performance: 2.671 ns/day, 8.985 hours/ns, 30.914 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.092 | 32.092 | 32.092 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032352 | 0.032352 | 0.032352 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19551 | 0.19551 | 0.19551 | 0.0 | 0.60 Other | | 0.02712 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272754 ave 272754 max 272754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272754 Ave neighs/atom = 34.0943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350641125511, Press = -0.51267404260345 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 337.0852 -36691.72 0 -36343.191 1133.4519 160876.67 51000 338.99619 -36692.186 0 -36341.68 1036.1672 160893.13 Loop time of 31.8557 on 1 procs for 1000 steps with 8000 atoms Performance: 2.712 ns/day, 8.849 hours/ns, 31.392 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.609 | 31.609 | 31.609 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02843 | 0.02843 | 0.02843 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19008 | 0.19008 | 0.19008 | 0.0 | 0.60 Other | | 0.02814 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272864 ave 272864 max 272864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272864 Ave neighs/atom = 34.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336147598668, Press = -0.582662699412574 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 338.99619 -36692.186 0 -36341.68 1036.1672 160893.13 52000 337.46714 -36699.921 0 -36350.997 542.53845 160953.22 Loop time of 31.6922 on 1 procs for 1000 steps with 8000 atoms Performance: 2.726 ns/day, 8.803 hours/ns, 31.553 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.448 | 31.448 | 31.448 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18858 | 0.18858 | 0.18858 | 0.0 | 0.60 Other | | 0.02865 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272914 ave 272914 max 272914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272914 Ave neighs/atom = 34.1142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345852211243, Press = -0.529493275072721 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 337.46714 -36699.921 0 -36350.997 542.53845 160953.22 53000 335.01524 -36698.46 0 -36352.071 394.17035 160974.25 Loop time of 31.3538 on 1 procs for 1000 steps with 8000 atoms Performance: 2.756 ns/day, 8.709 hours/ns, 31.894 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.112 | 31.112 | 31.112 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02692 | 0.02692 | 0.02692 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18665 | 0.18665 | 0.18665 | 0.0 | 0.60 Other | | 0.02809 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331862601889, Press = -0.50512763143126 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 335.01524 -36698.46 0 -36352.071 394.17035 160974.25 54000 336.74079 -36693.643 0 -36345.47 327.90752 160992.43 Loop time of 32.219 on 1 procs for 1000 steps with 8000 atoms Performance: 2.682 ns/day, 8.950 hours/ns, 31.038 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.97 | 31.97 | 31.97 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028321 | 0.028321 | 0.028321 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19277 | 0.19277 | 0.19277 | 0.0 | 0.60 Other | | 0.02827 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272872 ave 272872 max 272872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272872 Ave neighs/atom = 34.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30349563878, Press = -0.473469043938863 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 336.74079 -36693.643 0 -36345.47 327.90752 160992.43 55000 331.78237 -36688.178 0 -36345.131 488.45333 160969.96 Loop time of 31.5892 on 1 procs for 1000 steps with 8000 atoms Performance: 2.735 ns/day, 8.775 hours/ns, 31.656 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.341 | 31.341 | 31.341 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03055 | 0.03055 | 0.03055 | 0.0 | 0.10 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18845 | 0.18845 | 0.18845 | 0.0 | 0.60 Other | | 0.02901 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272854 ave 272854 max 272854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272854 Ave neighs/atom = 34.1067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.282215078543, Press = -0.548125093488348 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 331.78237 -36688.178 0 -36345.131 488.45333 160969.96 56000 337.21294 -36688.432 0 -36339.77 780.21148 160932.28 Loop time of 31.6683 on 1 procs for 1000 steps with 8000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.577 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.423 | 31.423 | 31.423 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027413 | 0.027413 | 0.027413 | 0.0 | 0.09 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.18985 | 0.18985 | 0.18985 | 0.0 | 0.60 Other | | 0.0284 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272890 ave 272890 max 272890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272890 Ave neighs/atom = 34.1112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.26802603117, Press = -0.757225697331506 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 337.21294 -36688.432 0 -36339.77 780.21148 160932.28 57000 331.64085 -36691.464 0 -36348.563 693.69041 160935.95 Loop time of 31.5034 on 1 procs for 1000 steps with 8000 atoms Performance: 2.743 ns/day, 8.751 hours/ns, 31.743 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.257 | 31.257 | 31.257 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19078 | 0.19078 | 0.19078 | 0.0 | 0.61 Other | | 0.02859 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272856 ave 272856 max 272856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272856 Ave neighs/atom = 34.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280657189617, Press = -0.797510358288654 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 331.64085 -36691.464 0 -36348.563 693.69041 160935.95 58000 331.97424 -36689.085 0 -36345.839 323.84317 160996.93 Loop time of 31.6661 on 1 procs for 1000 steps with 8000 atoms Performance: 2.728 ns/day, 8.796 hours/ns, 31.579 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.419 | 31.419 | 31.419 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027588 | 0.027588 | 0.027588 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19051 | 0.19051 | 0.19051 | 0.0 | 0.60 Other | | 0.02919 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272882 ave 272882 max 272882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272882 Ave neighs/atom = 34.1103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.271679830484, Press = -0.582634046533043 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 331.97424 -36689.085 0 -36345.839 323.84317 160996.93 59000 328.49348 -36696.301 0 -36356.654 178.31424 161003.13 Loop time of 31.678 on 1 procs for 1000 steps with 8000 atoms Performance: 2.727 ns/day, 8.799 hours/ns, 31.568 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.432 | 31.432 | 31.432 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18905 | 0.18905 | 0.18905 | 0.0 | 0.60 Other | | 0.0287 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272832 ave 272832 max 272832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272832 Ave neighs/atom = 34.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.250569997856, Press = -0.514385368378499 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 328.49348 -36696.301 0 -36356.654 178.31424 161003.13 60000 338.80747 -36696.5 0 -36346.189 121.5805 161022.6 Loop time of 31.5257 on 1 procs for 1000 steps with 8000 atoms Performance: 2.741 ns/day, 8.757 hours/ns, 31.720 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.282 | 31.282 | 31.282 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02753 | 0.02753 | 0.02753 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18754 | 0.18754 | 0.18754 | 0.0 | 0.59 Other | | 0.02852 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272804 ave 272804 max 272804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272804 Ave neighs/atom = 34.1005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.225282299628, Press = -0.519875511275922 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 338.80747 -36696.5 0 -36346.189 121.5805 161022.6 61000 333.44852 -36694.702 0 -36349.932 283.01564 160994.99 Loop time of 31.4303 on 1 procs for 1000 steps with 8000 atoms Performance: 2.749 ns/day, 8.731 hours/ns, 31.816 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.184 | 31.184 | 31.184 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027036 | 0.027036 | 0.027036 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19045 | 0.19045 | 0.19045 | 0.0 | 0.61 Other | | 0.02876 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.226285649399, Press = -0.811743293465965 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 333.44852 -36694.702 0 -36349.932 283.01564 160994.99 62000 334.15472 -36692.965 0 -36347.465 151.03364 161018.63 Loop time of 31.6344 on 1 procs for 1000 steps with 8000 atoms Performance: 2.731 ns/day, 8.787 hours/ns, 31.611 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.387 | 31.387 | 31.387 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028457 | 0.028457 | 0.028457 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19032 | 0.19032 | 0.19032 | 0.0 | 0.60 Other | | 0.02848 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272810 ave 272810 max 272810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272810 Ave neighs/atom = 34.1013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.231674947007, Press = -0.965292326614411 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 334.15472 -36692.965 0 -36347.465 151.03364 161018.63 63000 334.81805 -36686.504 0 -36340.318 -3.5573229 161050.55 Loop time of 31.5562 on 1 procs for 1000 steps with 8000 atoms Performance: 2.738 ns/day, 8.766 hours/ns, 31.690 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.305 | 31.305 | 31.305 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02755 | 0.02755 | 0.02755 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18876 | 0.18876 | 0.18876 | 0.0 | 0.60 Other | | 0.03466 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.255610055193, Press = -0.641118119531396 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 334.81805 -36686.504 0 -36340.318 -3.5573229 161050.55 64000 330.65638 -36691.901 0 -36350.018 -38.006693 161043.29 Loop time of 31.5019 on 1 procs for 1000 steps with 8000 atoms Performance: 2.743 ns/day, 8.751 hours/ns, 31.744 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.249 | 31.249 | 31.249 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027046 | 0.027046 | 0.027046 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19684 | 0.19684 | 0.19684 | 0.0 | 0.62 Other | | 0.02847 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272862 ave 272862 max 272862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272862 Ave neighs/atom = 34.1078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27192872485, Press = -0.526518089783355 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 330.65638 -36691.901 0 -36350.018 -38.006693 161043.29 65000 336.48119 -36695.509 0 -36347.603 -86.212138 161050.61 Loop time of 31.6226 on 1 procs for 1000 steps with 8000 atoms Performance: 2.732 ns/day, 8.784 hours/ns, 31.623 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.362 | 31.362 | 31.362 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20057 | 0.20057 | 0.20057 | 0.0 | 0.63 Other | | 0.0284 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272870 ave 272870 max 272870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272870 Ave neighs/atom = 34.1088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285068327359, Press = -0.514644588907219 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 336.48119 -36695.509 0 -36347.603 -86.212138 161050.61 66000 337.37269 -36690.498 0 -36341.671 -210.85467 161079.58 Loop time of 31.571 on 1 procs for 1000 steps with 8000 atoms Performance: 2.737 ns/day, 8.770 hours/ns, 31.675 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.325 | 31.325 | 31.325 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1894 | 0.1894 | 0.1894 | 0.0 | 0.60 Other | | 0.0288 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272826 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 34.1033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.27478551663, Press = -0.656310173229683 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 337.37269 -36690.498 0 -36341.671 -210.85467 161079.58 67000 327.23396 -36688.264 0 -36349.92 -581.83471 161125.98 Loop time of 31.4542 on 1 procs for 1000 steps with 8000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.792 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.21 | 31.21 | 31.21 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027338 | 0.027338 | 0.027338 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18786 | 0.18786 | 0.18786 | 0.0 | 0.60 Other | | 0.02876 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272816 ave 272816 max 272816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272816 Ave neighs/atom = 34.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272206827074, Press = -0.941956332465321 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 327.23396 -36688.264 0 -36349.92 -581.83471 161125.98 68000 334.66119 -36687.56 0 -36341.537 -409.06956 161110.53 Loop time of 31.5739 on 1 procs for 1000 steps with 8000 atoms Performance: 2.736 ns/day, 8.771 hours/ns, 31.672 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.328 | 31.328 | 31.328 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027021 | 0.027021 | 0.027021 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18982 | 0.18982 | 0.18982 | 0.0 | 0.60 Other | | 0.02882 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272792 ave 272792 max 272792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272792 Ave neighs/atom = 34.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274460173949, Press = -0.601892500825389 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 334.66119 -36687.56 0 -36341.537 -409.06956 161110.53 69000 329.62404 -36690.784 0 -36349.968 -320.39137 161086.35 Loop time of 31.5728 on 1 procs for 1000 steps with 8000 atoms Performance: 2.737 ns/day, 8.770 hours/ns, 31.673 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.329 | 31.329 | 31.329 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027238 | 0.027238 | 0.027238 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18797 | 0.18797 | 0.18797 | 0.0 | 0.60 Other | | 0.02873 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272856 ave 272856 max 272856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272856 Ave neighs/atom = 34.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296138588067, Press = -0.500876282833824 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 329.62404 -36690.784 0 -36349.968 -320.39137 161086.35 70000 335.3126 -36687.465 0 -36340.768 -364.7084 161103.12 Loop time of 31.5804 on 1 procs for 1000 steps with 8000 atoms Performance: 2.736 ns/day, 8.772 hours/ns, 31.665 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.335 | 31.335 | 31.335 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027082 | 0.027082 | 0.027082 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18925 | 0.18925 | 0.18925 | 0.0 | 0.60 Other | | 0.0286 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272774 ave 272774 max 272774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272774 Ave neighs/atom = 34.0968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294710531314, Press = -0.480843867689316 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 335.3126 -36687.465 0 -36340.768 -364.7084 161103.12 71000 332.26376 -36692.712 0 -36349.167 -496.68145 161111.12 Loop time of 31.6386 on 1 procs for 1000 steps with 8000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.607 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.39 | 31.39 | 31.39 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027662 | 0.027662 | 0.027662 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19169 | 0.19169 | 0.19169 | 0.0 | 0.61 Other | | 0.02901 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272798 ave 272798 max 272798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272798 Ave neighs/atom = 34.0998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295893315685, Press = -0.497618432520235 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 332.26376 -36692.712 0 -36349.167 -496.68145 161111.12 72000 334.66415 -36691.678 0 -36345.652 -1231.957 161224.7 Loop time of 31.711 on 1 procs for 1000 steps with 8000 atoms Performance: 2.725 ns/day, 8.809 hours/ns, 31.535 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.465 | 31.465 | 31.465 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18884 | 0.18884 | 0.18884 | 0.0 | 0.60 Other | | 0.02901 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272792 ave 272792 max 272792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272792 Ave neighs/atom = 34.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30340483702, Press = -0.759642393434999 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 334.66415 -36691.678 0 -36345.652 -1231.957 161224.7 73000 333.64735 -36695.632 0 -36350.656 -979.56026 161181.28 Loop time of 31.4885 on 1 procs for 1000 steps with 8000 atoms Performance: 2.744 ns/day, 8.747 hours/ns, 31.758 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.245 | 31.245 | 31.245 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18765 | 0.18765 | 0.18765 | 0.0 | 0.60 Other | | 0.02883 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272756 ave 272756 max 272756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272756 Ave neighs/atom = 34.0945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.277030837418, Press = -0.514500706386185 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 333.64735 -36695.632 0 -36350.656 -979.56026 161181.28 74000 333.95835 -36692.075 0 -36346.778 -590.1505 161129.07 Loop time of 31.4453 on 1 procs for 1000 steps with 8000 atoms Performance: 2.748 ns/day, 8.735 hours/ns, 31.801 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.2 | 31.2 | 31.2 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18886 | 0.18886 | 0.18886 | 0.0 | 0.60 Other | | 0.02892 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.279347118712, Press = -0.369955197586111 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 333.95835 -36692.075 0 -36346.778 -590.1505 161129.07 75000 334.47431 -36690.756 0 -36344.926 -603.56655 161131.68 Loop time of 31.4596 on 1 procs for 1000 steps with 8000 atoms Performance: 2.746 ns/day, 8.739 hours/ns, 31.787 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.217 | 31.217 | 31.217 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027319 | 0.027319 | 0.027319 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18686 | 0.18686 | 0.18686 | 0.0 | 0.59 Other | | 0.02851 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272804 ave 272804 max 272804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272804 Ave neighs/atom = 34.1005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.269472922779, Press = -0.308340804834964 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 334.47431 -36690.756 0 -36344.926 -603.56655 161131.68 76000 329.06517 -36695.739 0 -36355.502 -691.62296 161134.03 Loop time of 31.4228 on 1 procs for 1000 steps with 8000 atoms Performance: 2.750 ns/day, 8.729 hours/ns, 31.824 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.175 | 31.175 | 31.175 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027696 | 0.027696 | 0.027696 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19142 | 0.19142 | 0.19142 | 0.0 | 0.61 Other | | 0.02822 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248235360537, Press = -0.299319991039545 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 329.06517 -36695.739 0 -36355.502 -691.62296 161134.03 77000 335.68829 -36691.071 0 -36343.985 -1243.7893 161230.86 Loop time of 31.4713 on 1 procs for 1000 steps with 8000 atoms Performance: 2.745 ns/day, 8.742 hours/ns, 31.775 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.225 | 31.225 | 31.225 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027284 | 0.027284 | 0.027284 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18896 | 0.18896 | 0.18896 | 0.0 | 0.60 Other | | 0.02994 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272732 ave 272732 max 272732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272732 Ave neighs/atom = 34.0915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.231117167356, Press = -0.291073197038769 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 335.68829 -36691.071 0 -36343.985 -1243.7893 161230.86 78000 338.87696 -36687.502 0 -36337.119 -1489.1843 161275.46 Loop time of 31.5333 on 1 procs for 1000 steps with 8000 atoms Performance: 2.740 ns/day, 8.759 hours/ns, 31.713 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.288 | 31.288 | 31.288 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027601 | 0.027601 | 0.027601 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 0.60 Other | | 0.02904 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272688 ave 272688 max 272688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272688 Ave neighs/atom = 34.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.229314677157, Press = -0.214419963246212 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.249 | 4.249 | 4.249 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 338.87696 -36687.502 0 -36337.119 -1489.1843 161275.46 79000 333.42984 -36692.633 0 -36347.882 -555.21472 161122.87 Loop time of 31.4563 on 1 procs for 1000 steps with 8000 atoms Performance: 2.747 ns/day, 8.738 hours/ns, 31.790 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.212 | 31.212 | 31.212 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027668 | 0.027668 | 0.027668 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1876 | 0.1876 | 0.1876 | 0.0 | 0.60 Other | | 0.02884 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 161041.502519823 ALL DONE Total wall time: 0:44:06