LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.30253 3.30253 3.30253 Created orthogonal box = (0 0 0) to (33.0253 33.0253 33.0253) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000266075 secs Initial system volume: 36019.7559664343 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16104.256 -16104.256 -16180.003 -16180.003 293.15 293.15 36019.756 36019.756 2246.1676 2246.1676 1000 -16027.704 -16027.704 -16101.938 -16101.938 287.29439 287.29439 36135.178 36135.178 214.54815 214.54815 Loop time of 10.4436 on 1 procs for 1000 steps with 2000 atoms Performance: 8.273 ns/day, 2.901 hours/ns, 95.753 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.166 | 10.166 | 10.166 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081667 | 0.081667 | 0.081667 | 0.0 | 0.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18424 | 0.18424 | 0.18424 | 0.0 | 1.76 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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 = 136 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16027.704 -16027.704 -16101.938 -16101.938 287.29439 287.29439 36135.178 36135.178 214.54815 214.54815 2000 -16025.113 -16025.113 -16104.25 -16104.25 306.27032 306.27032 36216.275 36216.275 -3660.7428 -3660.7428 Loop time of 10.9305 on 1 procs for 1000 steps with 2000 atoms Performance: 7.904 ns/day, 3.036 hours/ns, 91.487 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.662 | 10.662 | 10.662 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071439 | 0.071439 | 0.071439 | 0.0 | 0.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 1.51 Other | | 0.03182 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 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: 273218 ave 273218 max 273218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273218 Ave neighs/atom = 136.609 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16004.048 -16004.048 -16093.532 -16093.532 346.30951 346.30951 36188.014 36188.014 -1194.4121 -1194.4121 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.94848 363.94848 36240.91 36240.91 -4322.7822 -4322.7822 Loop time of 10.6955 on 1 procs for 1000 steps with 2000 atoms Performance: 8.078 ns/day, 2.971 hours/ns, 93.497 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.447 | 10.447 | 10.447 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051716 | 0.051716 | 0.051716 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16462 | 0.16462 | 0.16462 | 0.0 | 1.54 Other | | 0.03173 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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: 273148 ave 273148 max 273148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273148 Ave neighs/atom = 136.574 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16007.763 -16007.763 -16101.804 -16101.804 363.94848 363.94848 36240.91 36240.91 -4322.7822 -4322.7822 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.25054 334.25054 36132.874 36132.874 1735.6709 1735.6709 Loop time of 11.032 on 1 procs for 1000 steps with 2000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.646 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071131 | 0.071131 | 0.071131 | 0.0 | 0.64 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.97 Other | | 0.03159 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 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: 272808 ave 272808 max 272808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272808 Ave neighs/atom = 136.404 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16004.673 -16004.673 -16091.04 -16091.04 334.25054 334.25054 36132.874 36132.874 1735.6709 1735.6709 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64247 323.64247 36183.649 36183.649 -1363.2716 -1363.2716 Loop time of 11.1044 on 1 procs for 1000 steps with 2000 atoms Performance: 7.781 ns/day, 3.085 hours/ns, 90.054 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091703 | 0.091703 | 0.091703 | 0.0 | 0.83 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 1.49 Other | | 0.01165 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 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: 273466 ave 273466 max 273466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273466 Ave neighs/atom = 136.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.989791423065, Press = 349.300672812783 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16009.054 -16009.054 -16092.68 -16092.68 323.64247 323.64247 36183.649 36183.649 -1363.2716 -1363.2716 6000 -16004.845 -16004.845 -16092.972 -16092.972 341.05962 341.05962 36111.025 36111.025 2527.4225 2527.4225 Loop time of 11.0487 on 1 procs for 1000 steps with 2000 atoms Performance: 7.820 ns/day, 3.069 hours/ns, 90.509 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081171 | 0.081171 | 0.081171 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20813 | 0.20813 | 0.20813 | 0.0 | 1.88 Other | | 0.03168 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 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: 273290 ave 273290 max 273290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273290 Ave neighs/atom = 136.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350843220194, Press = 1.53085399558664 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16004.845 -16004.845 -16092.972 -16092.972 341.05962 341.05962 36111.025 36111.025 2527.4225 2527.4225 7000 -16004.45 -16004.45 -16092.581 -16092.581 341.07408 341.07408 36185.899 36185.899 -861.18878 -861.18878 Loop time of 11.1319 on 1 procs for 1000 steps with 2000 atoms Performance: 7.761 ns/day, 3.092 hours/ns, 89.832 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.88 | 10.88 | 10.88 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031698 | 0.031698 | 0.031698 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 1.69 Other | | 0.03193 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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: 273514 ave 273514 max 273514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273514 Ave neighs/atom = 136.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.656417199184, Press = 15.3604591178153 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16004.45 -16004.45 -16092.581 -16092.581 341.07408 341.07408 36185.899 36185.899 -861.18878 -861.18878 8000 -16006.628 -16006.628 -16093.069 -16093.069 334.53296 334.53296 36131.887 36131.887 1565.6864 1565.6864 Loop time of 11.181 on 1 procs for 1000 steps with 2000 atoms Performance: 7.727 ns/day, 3.106 hours/ns, 89.438 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031773 | 0.031773 | 0.031773 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24871 | 0.24871 | 0.24871 | 0.0 | 2.22 Other | | 0.03187 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 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: 273256 ave 273256 max 273256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273256 Ave neighs/atom = 136.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581294685157, Press = 9.18377722417361 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16006.628 -16006.628 -16093.069 -16093.069 334.53296 334.53296 36131.887 36131.887 1565.6864 1565.6864 9000 -16006.045 -16006.045 -16091.34 -16091.34 330.09951 330.09951 36201.497 36201.497 -1910.9911 -1910.9911 Loop time of 11.1215 on 1 procs for 1000 steps with 2000 atoms Performance: 7.769 ns/day, 3.089 hours/ns, 89.916 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.85 | 10.85 | 10.85 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051512 | 0.051512 | 0.051512 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1881 | 0.1881 | 0.1881 | 0.0 | 1.69 Other | | 0.03179 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 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: 273530 ave 273530 max 273530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273530 Ave neighs/atom = 136.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.148465250751, Press = 5.27549432474498 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16006.045 -16006.045 -16091.34 -16091.34 330.09951 330.09951 36201.497 36201.497 -1910.9911 -1910.9911 10000 -16009.227 -16009.227 -16096.218 -16096.218 336.66327 336.66327 36117.651 36117.651 1939.5831 1939.5831 Loop time of 9.44916 on 1 procs for 1000 steps with 2000 atoms Performance: 9.144 ns/day, 2.625 hours/ns, 105.830 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.195 | 9.195 | 9.195 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073669 | 0.073669 | 0.073669 | 0.0 | 0.78 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16881 | 0.16881 | 0.16881 | 0.0 | 1.79 Other | | 0.01165 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 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: 273324 ave 273324 max 273324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273324 Ave neighs/atom = 136.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.939764156891, Press = 17.4669138944544 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16009.227 -16009.227 -16096.218 -16096.218 336.66327 336.66327 36117.651 36117.651 1939.5831 1939.5831 11000 -16007.481 -16007.481 -16092.927 -16092.927 330.68252 330.68252 36208.785 36208.785 -2555.4414 -2555.4414 Loop time of 11.1692 on 1 procs for 1000 steps with 2000 atoms Performance: 7.736 ns/day, 3.103 hours/ns, 89.532 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051535 | 0.051535 | 0.051535 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22846 | 0.22846 | 0.22846 | 0.0 | 2.05 Other | | 0.05173 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 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: 273496 ave 273496 max 273496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273496 Ave neighs/atom = 136.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.4903047675, Press = -12.8853109815494 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16007.481 -16007.481 -16092.927 -16092.927 330.68252 330.68252 36208.785 36208.785 -2555.4414 -2555.4414 12000 -16007.395 -16007.395 -16092.995 -16092.995 331.27995 331.27995 36202.626 36202.626 -2394.9182 -2394.9182 Loop time of 10.5045 on 1 procs for 1000 steps with 2000 atoms Performance: 8.225 ns/day, 2.918 hours/ns, 95.198 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.203 | 10.203 | 10.203 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071555 | 0.071555 | 0.071555 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18793 | 0.18793 | 0.18793 | 0.0 | 1.79 Other | | 0.04184 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 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: 273280 ave 273280 max 273280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273280 Ave neighs/atom = 136.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.265264105852, Press = 5.58555429391577 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16007.395 -16007.395 -16092.995 -16092.995 331.27995 331.27995 36202.626 36202.626 -2394.9182 -2394.9182 13000 -16009.296 -16009.296 -16092.576 -16092.576 322.30187 322.30187 36158.76 36158.76 202.08971 202.08971 Loop time of 9.01216 on 1 procs for 1000 steps with 2000 atoms Performance: 9.587 ns/day, 2.503 hours/ns, 110.961 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8804 | 8.8804 | 8.8804 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031669 | 0.031669 | 0.031669 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088561 | 0.088561 | 0.088561 | 0.0 | 0.98 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273268 ave 273268 max 273268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273268 Ave neighs/atom = 136.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973572910841, Press = -0.30759252009055 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16009.296 -16009.296 -16092.576 -16092.576 322.30187 322.30187 36158.76 36158.76 202.08971 202.08971 14000 -16005.8 -16005.8 -16096.295 -16096.295 350.22717 350.22717 36156.901 36156.901 393.38422 393.38422 Loop time of 10.0003 on 1 procs for 1000 steps with 2000 atoms Performance: 8.640 ns/day, 2.778 hours/ns, 99.997 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7093 | 9.7093 | 9.7093 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 1.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16095 | 0.16095 | 0.16095 | 0.0 | 1.61 Other | | 0.01156 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273470 ave 273470 max 273470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273470 Ave neighs/atom = 136.735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.038695981769, Press = 5.09086557385315 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16005.8 -16005.8 -16096.295 -16096.295 350.22717 350.22717 36156.901 36156.901 393.38422 393.38422 15000 -16004.881 -16004.881 -16093.53 -16093.53 343.07962 343.07962 36173.432 36173.432 -416.71197 -416.71197 Loop time of 9.94545 on 1 procs for 1000 steps with 2000 atoms Performance: 8.687 ns/day, 2.763 hours/ns, 100.548 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7142 | 9.7142 | 9.7142 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 1.12 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10885 | 0.10885 | 0.10885 | 0.0 | 1.09 Other | | 0.01142 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 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: 273204 ave 273204 max 273204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273204 Ave neighs/atom = 136.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890616309149, Press = -2.00246350013213 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16004.881 -16004.881 -16093.53 -16093.53 343.07962 343.07962 36173.432 36173.432 -416.71197 -416.71197 16000 -16007.876 -16007.876 -16095.091 -16095.091 337.53203 337.53203 36208.564 36208.564 -2522.0767 -2522.0767 Loop time of 9.6149 on 1 procs for 1000 steps with 2000 atoms Performance: 8.986 ns/day, 2.671 hours/ns, 104.005 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4044 | 9.4044 | 9.4044 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05099 | 0.05099 | 0.05099 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14807 | 0.14807 | 0.14807 | 0.0 | 1.54 Other | | 0.0114 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403 ave 5403 max 5403 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: 273376 ave 273376 max 273376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273376 Ave neighs/atom = 136.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976942390041, Press = 5.8801339577172 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16007.876 -16007.876 -16095.091 -16095.091 337.53203 337.53203 36208.564 36208.564 -2522.0767 -2522.0767 17000 -16005.958 -16005.958 -16092.945 -16092.945 336.65114 336.65114 36149.806 36149.806 1029.6652 1029.6652 Loop time of 9.19498 on 1 procs for 1000 steps with 2000 atoms Performance: 9.396 ns/day, 2.554 hours/ns, 108.755 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9441 | 8.9441 | 8.9441 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070823 | 0.070823 | 0.070823 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16838 | 0.16838 | 0.16838 | 0.0 | 1.83 Other | | 0.01168 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 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: 273078 ave 273078 max 273078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273078 Ave neighs/atom = 136.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75942977333, Press = 5.23094168529549 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16005.958 -16005.958 -16092.945 -16092.945 336.65114 336.65114 36149.806 36149.806 1029.6652 1029.6652 18000 -16005.943 -16005.943 -16089.42 -16089.42 323.06577 323.06577 36189.305 36189.305 -1064.1978 -1064.1978 Loop time of 9.0607 on 1 procs for 1000 steps with 2000 atoms Performance: 9.536 ns/day, 2.517 hours/ns, 110.367 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8603 | 8.8603 | 8.8603 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04064 | 0.04064 | 0.04064 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 1.41 Other | | 0.03157 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5387 ave 5387 max 5387 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: 273398 ave 273398 max 273398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273398 Ave neighs/atom = 136.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669711160607, Press = 3.29204774730198 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16005.943 -16005.943 -16089.42 -16089.42 323.06577 323.06577 36189.305 36189.305 -1064.1978 -1064.1978 19000 -16010.718 -16010.718 -16093.503 -16093.503 320.38711 320.38711 36162.862 36162.862 -286.57192 -286.57192 Loop time of 9.04534 on 1 procs for 1000 steps with 2000 atoms Performance: 9.552 ns/day, 2.513 hours/ns, 110.554 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8747 | 8.8747 | 8.8747 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030538 | 0.030538 | 0.030538 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12817 | 0.12817 | 0.12817 | 0.0 | 1.42 Other | | 0.0119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 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: 273438 ave 273438 max 273438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273438 Ave neighs/atom = 136.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.532448480856, Press = 0.517969608350586 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16010.718 -16010.718 -16093.503 -16093.503 320.38711 320.38711 36162.862 36162.862 -286.57192 -286.57192 20000 -16004.295 -16004.295 -16092.037 -16092.037 339.57054 339.57054 36135.727 36135.727 1418.6653 1418.6653 Loop time of 10.1185 on 1 procs for 1000 steps with 2000 atoms Performance: 8.539 ns/day, 2.811 hours/ns, 98.829 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8588 | 9.8588 | 9.8588 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050704 | 0.050704 | 0.050704 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 1.65 Other | | 0.04162 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 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: 273400 ave 273400 max 273400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273400 Ave neighs/atom = 136.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.515400809941, Press = 7.22731457092481 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16004.295 -16004.295 -16092.037 -16092.037 339.57054 339.57054 36135.727 36135.727 1418.6653 1418.6653 21000 -16008.469 -16008.469 -16091.806 -16091.806 322.52019 322.52019 36205.317 36205.317 -2361.4842 -2361.4842 Loop time of 9.41297 on 1 procs for 1000 steps with 2000 atoms Performance: 9.179 ns/day, 2.615 hours/ns, 106.236 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1931 | 9.1931 | 9.1931 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030568 | 0.030568 | 0.030568 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17762 | 0.17762 | 0.17762 | 0.0 | 1.89 Other | | 0.01165 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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: 273484 ave 273484 max 273484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273484 Ave neighs/atom = 136.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.609126073363, Press = -1.36688943267259 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16008.469 -16008.469 -16091.806 -16091.806 322.52019 322.52019 36205.317 36205.317 -2361.4842 -2361.4842 22000 -16004.961 -16004.961 -16094.178 -16094.178 345.27819 345.27819 36126.36 36126.36 2004.0353 2004.0353 Loop time of 9.47094 on 1 procs for 1000 steps with 2000 atoms Performance: 9.123 ns/day, 2.631 hours/ns, 105.586 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2107 | 9.2107 | 9.2107 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070694 | 0.070694 | 0.070694 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15794 | 0.15794 | 0.15794 | 0.0 | 1.67 Other | | 0.03154 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 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: 273266 ave 273266 max 273266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273266 Ave neighs/atom = 136.633 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778393008286, Press = 4.28588760203406 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16004.961 -16004.961 -16094.178 -16094.178 345.27819 345.27819 36126.36 36126.36 2004.0353 2004.0353 23000 -16009.465 -16009.465 -16093.14 -16093.14 323.83023 323.83023 36183.172 36183.172 -1149.7826 -1149.7826 Loop time of 8.17269 on 1 procs for 1000 steps with 2000 atoms Performance: 10.572 ns/day, 2.270 hours/ns, 122.359 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9217 | 7.9217 | 7.9217 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050591 | 0.050591 | 0.050591 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18878 | 0.18878 | 0.18878 | 0.0 | 2.31 Other | | 0.01159 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 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: 273366 ave 273366 max 273366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273366 Ave neighs/atom = 136.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770836068165, Press = 0.287912171174045 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16009.465 -16009.465 -16093.14 -16093.14 323.83023 323.83023 36183.172 36183.172 -1149.7826 -1149.7826 24000 -16008.619 -16008.619 -16092.683 -16092.683 325.33593 325.33593 36152.239 36152.239 490.28179 490.28179 Loop time of 8.38083 on 1 procs for 1000 steps with 2000 atoms Performance: 10.309 ns/day, 2.328 hours/ns, 119.320 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1916 | 8.1916 | 8.1916 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030854 | 0.030854 | 0.030854 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 1.75 Other | | 0.01135 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 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: 273348 ave 273348 max 273348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273348 Ave neighs/atom = 136.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93191229546, Press = 3.93396232474084 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16008.619 -16008.619 -16092.683 -16092.683 325.33593 325.33593 36152.239 36152.239 490.28179 490.28179 25000 -16005.923 -16005.923 -16091.979 -16091.979 333.04646 333.04646 36160.835 36160.835 271.48069 271.48069 Loop time of 9.2659 on 1 procs for 1000 steps with 2000 atoms Performance: 9.325 ns/day, 2.574 hours/ns, 107.923 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0142 | 9.0142 | 9.0142 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11103 | 0.11103 | 0.11103 | 0.0 | 1.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1291 | 0.1291 | 0.1291 | 0.0 | 1.39 Other | | 0.01151 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393 ave 5393 max 5393 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: 273462 ave 273462 max 273462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273462 Ave neighs/atom = 136.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950998587476, Press = -0.565621298541727 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16005.923 -16005.923 -16091.979 -16091.979 333.04646 333.04646 36160.835 36160.835 271.48069 271.48069 26000 -16010.17 -16010.17 -16094.216 -16094.216 325.26675 325.26675 36170.551 36170.551 -559.9862 -559.9862 Loop time of 9.11044 on 1 procs for 1000 steps with 2000 atoms Performance: 9.484 ns/day, 2.531 hours/ns, 109.764 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9196 | 8.9196 | 8.9196 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030926 | 0.030926 | 0.030926 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14844 | 0.14844 | 0.14844 | 0.0 | 1.63 Other | | 0.01141 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 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: 273340 ave 273340 max 273340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273340 Ave neighs/atom = 136.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86860060076, Press = 2.40249745872422 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16010.17 -16010.17 -16094.216 -16094.216 325.26675 325.26675 36170.551 36170.551 -559.9862 -559.9862 27000 -16006.493 -16006.493 -16091.7 -16091.7 329.75809 329.75809 36144.606 36144.606 926.35256 926.35256 Loop time of 8.27057 on 1 procs for 1000 steps with 2000 atoms Performance: 10.447 ns/day, 2.297 hours/ns, 120.911 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0607 | 8.0607 | 8.0607 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050446 | 0.050446 | 0.050446 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 1.79 Other | | 0.01142 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404 ave 5404 max 5404 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: 273358 ave 273358 max 273358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273358 Ave neighs/atom = 136.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839372550279, Press = -0.0835101016115777 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16006.493 -16006.493 -16091.7 -16091.7 329.75809 329.75809 36144.606 36144.606 926.35256 926.35256 28000 -16001.721 -16001.721 -16090.851 -16090.851 344.9423 344.9423 36206.587 36206.587 -1652.6081 -1652.6081 Loop time of 9.34112 on 1 procs for 1000 steps with 2000 atoms Performance: 9.249 ns/day, 2.595 hours/ns, 107.054 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0606 | 9.0606 | 9.0606 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050716 | 0.050716 | 0.050716 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19827 | 0.19827 | 0.19827 | 0.0 | 2.12 Other | | 0.03151 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 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: 273500 ave 273500 max 273500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273500 Ave neighs/atom = 136.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936629145872, Press = 1.55616649712863 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16001.721 -16001.721 -16090.851 -16090.851 344.9423 344.9423 36206.587 36206.587 -1652.6081 -1652.6081 29000 -16007.884 -16007.884 -16091.965 -16091.965 325.40248 325.40248 36172.816 36172.816 -365.85137 -365.85137 Loop time of 8.64609 on 1 procs for 1000 steps with 2000 atoms Performance: 9.993 ns/day, 2.402 hours/ns, 115.659 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3987 | 8.3987 | 8.3987 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050523 | 0.050523 | 0.050523 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 1.91 Other | | 0.03155 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 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: 273190 ave 273190 max 273190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273190 Ave neighs/atom = 136.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938502191889, Press = 0.942699423664012 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16007.884 -16007.884 -16091.965 -16091.965 325.40248 325.40248 36172.816 36172.816 -365.85137 -365.85137 30000 -16006.024 -16006.024 -16091.515 -16091.515 330.85863 330.85863 36127.104 36127.104 2106.2655 2106.2655 Loop time of 7.24648 on 1 procs for 1000 steps with 2000 atoms Performance: 11.923 ns/day, 2.013 hours/ns, 137.998 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0726 | 7.0726 | 7.0726 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030561 | 0.030561 | 0.030561 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13191 | 0.13191 | 0.13191 | 0.0 | 1.82 Other | | 0.01135 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 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: 273364 ave 273364 max 273364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273364 Ave neighs/atom = 136.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021028332034, Press = 1.22685005274495 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16006.024 -16006.024 -16091.515 -16091.515 330.85863 330.85863 36127.104 36127.104 2106.2655 2106.2655 31000 -16007.97 -16007.97 -16091.283 -16091.283 322.43121 322.43121 36211.307 36211.307 -2397.0214 -2397.0214 Loop time of 8.16324 on 1 procs for 1000 steps with 2000 atoms Performance: 10.584 ns/day, 2.268 hours/ns, 122.500 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9537 | 7.9537 | 7.9537 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050525 | 0.050525 | 0.050525 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12763 | 0.12763 | 0.12763 | 0.0 | 1.56 Other | | 0.03139 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405 ave 5405 max 5405 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: 273414 ave 273414 max 273414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273414 Ave neighs/atom = 136.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939781524711, Press = 0.496837641714381 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16007.97 -16007.97 -16091.283 -16091.283 322.43121 322.43121 36211.307 36211.307 -2397.0214 -2397.0214 32000 -16008.266 -16008.266 -16093.272 -16093.272 328.98108 328.98108 36165.728 36165.728 -163.9057 -163.9057 Loop time of 9.34866 on 1 procs for 1000 steps with 2000 atoms Performance: 9.242 ns/day, 2.597 hours/ns, 106.967 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0985 | 9.0985 | 9.0985 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070734 | 0.070734 | 0.070734 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 1.58 Other | | 0.03133 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 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: 273314 ave 273314 max 273314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273314 Ave neighs/atom = 136.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931711180697, Press = 2.91701268793592 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16008.266 -16008.266 -16093.272 -16093.272 328.98108 328.98108 36165.728 36165.728 -163.9057 -163.9057 33000 -16006.429 -16006.429 -16092.966 -16092.966 334.90845 334.90845 36140.756 36140.756 1279.6647 1279.6647 Loop time of 8.49724 on 1 procs for 1000 steps with 2000 atoms Performance: 10.168 ns/day, 2.360 hours/ns, 117.685 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2636 | 8.2636 | 8.2636 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053574 | 0.053574 | 0.053574 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16811 | 0.16811 | 0.16811 | 0.0 | 1.98 Other | | 0.01188 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 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: 273250 ave 273250 max 273250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273250 Ave neighs/atom = 136.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929074434703, Press = 1.34294649026722 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16006.429 -16006.429 -16092.966 -16092.966 334.90845 334.90845 36140.756 36140.756 1279.6647 1279.6647 34000 -16007.678 -16007.678 -16093.318 -16093.318 331.43434 331.43434 36204.621 36204.621 -2327.6436 -2327.6436 Loop time of 8.49009 on 1 procs for 1000 steps with 2000 atoms Performance: 10.177 ns/day, 2.358 hours/ns, 117.784 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3192 | 8.3192 | 8.3192 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030977 | 0.030977 | 0.030977 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10832 | 0.10832 | 0.10832 | 0.0 | 1.28 Other | | 0.03159 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411 ave 5411 max 5411 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: 273362 ave 273362 max 273362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273362 Ave neighs/atom = 136.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906275748098, Press = 1.58944360981863 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16007.678 -16007.678 -16093.318 -16093.318 331.43434 331.43434 36204.621 36204.621 -2327.6436 -2327.6436 35000 -16005.762 -16005.762 -16092.001 -16092.001 333.75258 333.75258 36082.668 36082.668 4337.4272 4337.4272 Loop time of 8.97474 on 1 procs for 1000 steps with 2000 atoms Performance: 9.627 ns/day, 2.493 hours/ns, 111.424 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.805 | 8.805 | 8.805 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030508 | 0.030508 | 0.030508 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12787 | 0.12787 | 0.12787 | 0.0 | 1.42 Other | | 0.01132 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404 ave 5404 max 5404 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: 273304 ave 273304 max 273304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273304 Ave neighs/atom = 136.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849966364729, Press = 1.39727631185581 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16005.762 -16005.762 -16092.001 -16092.001 333.75258 333.75258 36082.668 36082.668 4337.4272 4337.4272 36000 -16009.168 -16009.168 -16091.514 -16091.514 318.68718 318.68718 36223.011 36223.011 -2815.523 -2815.523 Loop time of 7.4604 on 1 procs for 1000 steps with 2000 atoms Performance: 11.581 ns/day, 2.072 hours/ns, 134.041 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2606 | 7.2606 | 7.2606 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030738 | 0.030738 | 0.030738 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15754 | 0.15754 | 0.15754 | 0.0 | 2.11 Other | | 0.01154 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413 ave 5413 max 5413 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: 273676 ave 273676 max 273676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273676 Ave neighs/atom = 136.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796366152105, Press = 0.717693989289238 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16009.168 -16009.168 -16091.514 -16091.514 318.68718 318.68718 36223.011 36223.011 -2815.523 -2815.523 37000 -16009.464 -16009.464 -16095.075 -16095.075 331.32486 331.32486 36132.237 36132.237 1501.8664 1501.8664 Loop time of 8.15987 on 1 procs for 1000 steps with 2000 atoms Performance: 10.588 ns/day, 2.267 hours/ns, 122.551 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9905 | 7.9905 | 7.9905 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050789 | 0.050789 | 0.050789 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087198 | 0.087198 | 0.087198 | 0.0 | 1.07 Other | | 0.03132 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415 ave 5415 max 5415 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: 273226 ave 273226 max 273226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273226 Ave neighs/atom = 136.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805651074946, Press = 2.04066866917013 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16009.464 -16009.464 -16095.075 -16095.075 331.32486 331.32486 36132.237 36132.237 1501.8664 1501.8664 38000 -16004.984 -16004.984 -16092.398 -16092.398 338.3009 338.3009 36165.732 36165.732 -160.44682 -160.44682 Loop time of 8.00963 on 1 procs for 1000 steps with 2000 atoms Performance: 10.787 ns/day, 2.225 hours/ns, 124.850 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7773 | 7.7773 | 7.7773 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05181 | 0.05181 | 0.05181 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16909 | 0.16909 | 0.16909 | 0.0 | 2.11 Other | | 0.01139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 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: 273314 ave 273314 max 273314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273314 Ave neighs/atom = 136.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880109664711, Press = 0.595362024157296 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16004.984 -16004.984 -16092.398 -16092.398 338.3009 338.3009 36165.732 36165.732 -160.44682 -160.44682 39000 -16004.881 -16004.881 -16091.024 -16091.024 333.38228 333.38228 36142.492 36142.492 1097.1567 1097.1567 Loop time of 8.6124 on 1 procs for 1000 steps with 2000 atoms Performance: 10.032 ns/day, 2.392 hours/ns, 116.112 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4233 | 8.4233 | 8.4233 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030546 | 0.030546 | 0.030546 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12723 | 0.12723 | 0.12723 | 0.0 | 1.48 Other | | 0.03132 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 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: 273382 ave 273382 max 273382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273382 Ave neighs/atom = 136.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90388859288, Press = 0.0126439445496513 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16004.881 -16004.881 -16091.024 -16091.024 333.38228 333.38228 36142.492 36142.492 1097.1567 1097.1567 40000 -16007.189 -16007.189 -16093.82 -16093.82 335.2719 335.2719 36156.478 36156.478 180.9564 180.9564 Loop time of 7.97175 on 1 procs for 1000 steps with 2000 atoms Performance: 10.838 ns/day, 2.214 hours/ns, 125.443 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7819 | 7.7819 | 7.7819 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050708 | 0.050708 | 0.050708 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12772 | 0.12772 | 0.12772 | 0.0 | 1.60 Other | | 0.01139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 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: 273508 ave 273508 max 273508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273508 Ave neighs/atom = 136.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953720242833, Press = 2.78589909425501 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16007.189 -16007.189 -16093.82 -16093.82 335.2719 335.2719 36156.478 36156.478 180.9564 180.9564 41000 -16005.841 -16005.841 -16092.332 -16092.332 334.72824 334.72824 36157.637 36157.637 253.96315 253.96315 Loop time of 9.26897 on 1 procs for 1000 steps with 2000 atoms Performance: 9.321 ns/day, 2.575 hours/ns, 107.887 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.069 | 9.069 | 9.069 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050867 | 0.050867 | 0.050867 | 0.0 | 0.55 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11754 | 0.11754 | 0.11754 | 0.0 | 1.27 Other | | 0.03152 | | | 0.34 16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 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: 273110 ave 273110 max 273110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273110 Ave neighs/atom = 136.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934146014605, Press = 0.939608497279245 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16028.548 -16028.548 -16105.029 -16105.029 295.98968 295.98968 36135.09 36135.09 632.9966 632.9966 42000 -16026.171 -16026.171 -16101.624 -16101.624 292.00885 292.00885 36157.085 36157.085 -197.67922 -197.67922 Loop time of 8.69169 on 1 procs for 1000 steps with 2000 atoms Performance: 9.941 ns/day, 2.414 hours/ns, 115.052 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5425 | 8.5425 | 8.5425 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030506 | 0.030506 | 0.030506 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10709 | 0.10709 | 0.10709 | 0.0 | 1.23 Other | | 0.01154 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 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: 272950 ave 272950 max 272950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272950 Ave neighs/atom = 136.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904791321631, Press = 0.280215064459279 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16026.171 -16026.171 -16101.624 -16101.624 292.00885 292.00885 36157.085 36157.085 -197.67922 -197.67922 43000 -16028.261 -16028.261 -16102.073 -16102.073 285.66168 285.66168 36145.684 36145.684 222.96543 222.96543 Loop time of 7.68957 on 1 procs for 1000 steps with 2000 atoms Performance: 11.236 ns/day, 2.136 hours/ns, 130.046 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4729 | 7.4729 | 7.4729 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050669 | 0.050669 | 0.050669 | 0.0 | 0.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13434 | 0.13434 | 0.13434 | 0.0 | 1.75 Other | | 0.03159 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 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 = 136.467 Neighbor list builds = 0 Dangerous builds = 0 36145.3867985716 LAMMPS calculation completed 306246685 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16041.251 -16041.251 -16112.576 -16112.576 276.03528 276.03528 36122.703 36122.703 770.4321 770.4321 44000 -16036.794 -16036.794 -16106.821 -16106.821 271.01133 271.01133 36137.892 36137.892 163.17939 163.17939 Loop time of 6.98391 on 1 procs for 1000 steps with 2000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.186 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8141 | 6.8141 | 6.8141 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050215 | 0.050215 | 0.050215 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 1.55 Other | | 0.01111 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 272622 ave 272622 max 272622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272622 Ave neighs/atom = 136.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405493004784, Press = 1.93459308325999 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16036.794 -16036.794 -16106.821 -16106.821 271.01133 271.01133 36137.892 36137.892 163.17939 163.17939 45000 -16038.882 -16038.882 -16108.9 -16108.9 270.97457 270.97457 36143.563 36143.563 -473.75897 -473.75897 Loop time of 7.02803 on 1 procs for 1000 steps with 2000 atoms Performance: 12.294 ns/day, 1.952 hours/ns, 142.287 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8588 | 6.8588 | 6.8588 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030072 | 0.030072 | 0.030072 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12804 | 0.12804 | 0.12804 | 0.0 | 1.82 Other | | 0.01104 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 272808 ave 272808 max 272808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272808 Ave neighs/atom = 136.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440255424093, Press = -0.314312594859968 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16038.882 -16038.882 -16108.9 -16108.9 270.97457 270.97457 36143.563 36143.563 -473.75897 -473.75897 46000 -16041.297 -16041.297 -16110.977 -16110.977 269.66977 269.66977 36099.75 36099.75 1938.7177 1938.7177 Loop time of 6.87546 on 1 procs for 1000 steps with 2000 atoms Performance: 12.566 ns/day, 1.910 hours/ns, 145.445 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7041 | 6.7041 | 6.7041 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030232 | 0.030232 | 0.030232 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12995 | 0.12995 | 0.12995 | 0.0 | 1.89 Other | | 0.01117 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 272786 ave 272786 max 272786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272786 Ave neighs/atom = 136.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449699350004, Press = 1.1523998474467 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16041.297 -16041.297 -16110.977 -16110.977 269.66977 269.66977 36099.75 36099.75 1938.7177 1938.7177 47000 -16038.032 -16038.032 -16108.395 -16108.395 272.30934 272.30934 36156.407 36156.407 -986.16854 -986.16854 Loop time of 6.45022 on 1 procs for 1000 steps with 2000 atoms Performance: 13.395 ns/day, 1.792 hours/ns, 155.033 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3003 | 6.3003 | 6.3003 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030683 | 0.030683 | 0.030683 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 1.67 Other | | 0.01122 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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 = 136.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371851305647, Press = 1.85275705655703 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16038.032 -16038.032 -16108.395 -16108.395 272.30934 272.30934 36156.407 36156.407 -986.16854 -986.16854 48000 -16038.848 -16038.848 -16107.907 -16107.907 267.26646 267.26646 36148.055 36148.055 -422.20024 -422.20024 Loop time of 7.1107 on 1 procs for 1000 steps with 2000 atoms Performance: 12.151 ns/day, 1.975 hours/ns, 140.633 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9204 | 6.9204 | 6.9204 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049888 | 0.049888 | 0.049888 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12885 | 0.12885 | 0.12885 | 0.0 | 1.81 Other | | 0.01149 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 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 = 136.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387397160643, Press = -0.242797756761129 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16038.848 -16038.848 -16107.907 -16107.907 267.26646 267.26646 36148.055 36148.055 -422.20024 -422.20024 49000 -16038.774 -16038.774 -16108.667 -16108.667 270.49276 270.49276 36089.909 36089.909 2258.0303 2258.0303 Loop time of 6.74235 on 1 procs for 1000 steps with 2000 atoms Performance: 12.815 ns/day, 1.873 hours/ns, 148.316 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5728 | 6.5728 | 6.5728 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12884 | 0.12884 | 0.12884 | 0.0 | 1.91 Other | | 0.01102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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 = 136.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427317917162, Press = 0.764054587103741 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16038.774 -16038.774 -16108.667 -16108.667 270.49276 270.49276 36089.909 36089.909 2258.0303 2258.0303 50000 -16039.276 -16039.276 -16110.607 -16110.607 276.05576 276.05576 36134.873 36134.873 -18.280738 -18.280738 Loop time of 6.31569 on 1 procs for 1000 steps with 2000 atoms Performance: 13.680 ns/day, 1.754 hours/ns, 158.336 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1258 | 6.1258 | 6.1258 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030202 | 0.030202 | 0.030202 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12848 | 0.12848 | 0.12848 | 0.0 | 2.03 Other | | 0.03115 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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 = 136.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459703276806, Press = 1.69745706770451 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16039.276 -16039.276 -16110.607 -16110.607 276.05576 276.05576 36134.873 36134.873 -18.280738 -18.280738 51000 -16035.921 -16035.921 -16108.048 -16108.048 279.13921 279.13921 36154.546 36154.546 -854.25337 -854.25337 Loop time of 7.02669 on 1 procs for 1000 steps with 2000 atoms Performance: 12.296 ns/day, 1.952 hours/ns, 142.315 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7974 | 6.7974 | 6.7974 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09013 | 0.09013 | 0.09013 | 0.0 | 1.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12786 | 0.12786 | 0.12786 | 0.0 | 1.82 Other | | 0.01127 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 272736 ave 272736 max 272736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272736 Ave neighs/atom = 136.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462727115131, Press = 0.639223822940981 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16035.921 -16035.921 -16108.048 -16108.048 279.13921 279.13921 36154.546 36154.546 -854.25337 -854.25337 52000 -16038.832 -16038.832 -16107.894 -16107.894 267.27831 267.27831 36123.211 36123.211 701.78966 701.78966 Loop time of 6.46336 on 1 procs for 1000 steps with 2000 atoms Performance: 13.368 ns/day, 1.795 hours/ns, 154.718 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3139 | 6.3139 | 6.3139 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030281 | 0.030281 | 0.030281 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087902 | 0.087902 | 0.087902 | 0.0 | 1.36 Other | | 0.03126 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 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: 272884 ave 272884 max 272884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272884 Ave neighs/atom = 136.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467665144018, Press = 0.825541885168705 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16038.832 -16038.832 -16107.894 -16107.894 267.27831 267.27831 36123.211 36123.211 701.78966 701.78966 53000 -16039.34 -16039.34 -16108.75 -16108.75 268.62308 268.62308 36145.497 36145.497 -546.22383 -546.22383 Loop time of 7.06518 on 1 procs for 1000 steps with 2000 atoms Performance: 12.229 ns/day, 1.963 hours/ns, 141.539 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8546 | 6.8546 | 6.8546 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050099 | 0.050099 | 0.050099 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1293 | 0.1293 | 0.1293 | 0.0 | 1.83 Other | | 0.03113 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 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: 272836 ave 272836 max 272836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272836 Ave neighs/atom = 136.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461813083754, Press = 0.665167771445081 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16039.34 -16039.34 -16108.75 -16108.75 268.62308 268.62308 36145.497 36145.497 -546.22383 -546.22383 54000 -16036.063 -16036.063 -16106.579 -16106.579 272.90151 272.90151 36160.667 36160.667 -998.36683 -998.36683 Loop time of 6.56253 on 1 procs for 1000 steps with 2000 atoms Performance: 13.166 ns/day, 1.823 hours/ns, 152.380 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3917 | 6.3917 | 6.3917 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030373 | 0.030373 | 0.030373 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 1.97 Other | | 0.01122 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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 = 136.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467848738521, Press = -0.139932910059164 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16036.063 -16036.063 -16106.579 -16106.579 272.90151 272.90151 36160.667 36160.667 -998.36683 -998.36683 55000 -16038.567 -16038.567 -16108.542 -16108.542 270.80973 270.80973 36094.216 36094.216 2366.6978 2366.6978 Loop time of 8.12786 on 1 procs for 1000 steps with 2000 atoms Performance: 10.630 ns/day, 2.258 hours/ns, 123.034 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8981 | 7.8981 | 7.8981 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05028 | 0.05028 | 0.05028 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14817 | 0.14817 | 0.14817 | 0.0 | 1.82 Other | | 0.03128 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406 ave 5406 max 5406 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: 272900 ave 272900 max 272900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272900 Ave neighs/atom = 136.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493256233055, Press = 0.688534988259402 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16038.567 -16038.567 -16108.542 -16108.542 270.80973 270.80973 36094.216 36094.216 2366.6978 2366.6978 56000 -16034.505 -16034.505 -16107.161 -16107.161 281.18871 281.18871 36139.429 36139.429 179.33582 179.33582 Loop time of 6.81673 on 1 procs for 1000 steps with 2000 atoms Performance: 12.675 ns/day, 1.894 hours/ns, 146.698 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6861 | 6.6861 | 6.6861 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031047 | 0.031047 | 0.031047 | 0.0 | 0.46 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.088282 | 0.088282 | 0.088282 | 0.0 | 1.30 Other | | 0.0112 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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 = 136.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.518665910513, Press = 1.778739856325 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16034.505 -16034.505 -16107.161 -16107.161 281.18871 281.18871 36139.429 36139.429 179.33582 179.33582 57000 -16038.786 -16038.786 -16109.13 -16109.13 272.23724 272.23724 36158.139 36158.139 -973.75684 -973.75684 Loop time of 6.7432 on 1 procs for 1000 steps with 2000 atoms Performance: 12.813 ns/day, 1.873 hours/ns, 148.297 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5939 | 6.5939 | 6.5939 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029888 | 0.029888 | 0.029888 | 0.0 | 0.44 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10831 | 0.10831 | 0.10831 | 0.0 | 1.61 Other | | 0.01105 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 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: 272782 ave 272782 max 272782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272782 Ave neighs/atom = 136.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.535677914278, Press = 0.303867769403741 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16038.786 -16038.786 -16109.13 -16109.13 272.23724 272.23724 36158.139 36158.139 -973.75684 -973.75684 58000 -16037.775 -16037.775 -16109.417 -16109.417 277.26187 277.26187 36118.466 36118.466 1124.5272 1124.5272 Loop time of 6.98393 on 1 procs for 1000 steps with 2000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.186 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8346 | 6.8346 | 6.8346 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050107 | 0.050107 | 0.050107 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088161 | 0.088161 | 0.088161 | 0.0 | 1.26 Other | | 0.01102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 272752 ave 272752 max 272752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272752 Ave neighs/atom = 136.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.546659872697, Press = 0.71574469616265 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16037.775 -16037.775 -16109.417 -16109.417 277.26187 277.26187 36118.466 36118.466 1124.5272 1124.5272 59000 -16040.353 -16040.353 -16111.207 -16111.207 274.21401 274.21401 36094.54 36094.54 2360.3357 2360.3357 Loop time of 7.2933 on 1 procs for 1000 steps with 2000 atoms Performance: 11.846 ns/day, 2.026 hours/ns, 137.112 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0749 | 7.0749 | 7.0749 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059953 | 0.059953 | 0.059953 | 0.0 | 0.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14736 | 0.14736 | 0.14736 | 0.0 | 2.02 Other | | 0.01104 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 272794 ave 272794 max 272794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272794 Ave neighs/atom = 136.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469721204318, Press = 2.40967474007601 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16040.353 -16040.353 -16111.207 -16111.207 274.21401 274.21401 36094.54 36094.54 2360.3357 2360.3357 60000 -16036.822 -16036.822 -16109.391 -16109.391 280.84943 280.84943 36191.674 36191.674 -2705.3677 -2705.3677 Loop time of 6.68044 on 1 procs for 1000 steps with 2000 atoms Performance: 12.933 ns/day, 1.856 hours/ns, 149.691 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5507 | 6.5507 | 6.5507 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030018 | 0.030018 | 0.030018 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.088501 | 0.088501 | 0.088501 | 0.0 | 1.32 Other | | 0.01125 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 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 = 136.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432438460997, Press = 0.758475746502657 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16036.822 -16036.822 -16109.391 -16109.391 280.84943 280.84943 36191.674 36191.674 -2705.3677 -2705.3677 61000 -16041.649 -16041.649 -16109.433 -16109.433 262.33203 262.33203 36113.041 36113.041 1379.5506 1379.5506 Loop time of 6.72737 on 1 procs for 1000 steps with 2000 atoms Performance: 12.843 ns/day, 1.869 hours/ns, 148.647 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5787 | 6.5787 | 6.5787 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087321 | 0.087321 | 0.087321 | 0.0 | 1.30 Other | | 0.03122 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 136.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392991731877, Press = 0.600267942645769 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16041.649 -16041.649 -16109.433 -16109.433 262.33203 262.33203 36113.041 36113.041 1379.5506 1379.5506 62000 -16030.176 -16030.176 -16104.351 -16104.351 287.06325 287.06325 36127.131 36127.131 1206.4641 1206.4641 Loop time of 6.5956 on 1 procs for 1000 steps with 2000 atoms Performance: 13.100 ns/day, 1.832 hours/ns, 151.616 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4661 | 6.4661 | 6.4661 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030097 | 0.030097 | 0.030097 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.08811 | 0.08811 | 0.08811 | 0.0 | 1.34 Other | | 0.01126 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 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 = 136.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419489849875, Press = 1.22282101696279 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16030.176 -16030.176 -16104.351 -16104.351 287.06325 287.06325 36127.131 36127.131 1206.4641 1206.4641 63000 -16040.129 -16040.129 -16111.745 -16111.745 277.15859 277.15859 36168.556 36168.556 -1538.7649 -1538.7649 Loop time of 6.9358 on 1 procs for 1000 steps with 2000 atoms Performance: 12.457 ns/day, 1.927 hours/ns, 144.179 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7463 | 6.7463 | 6.7463 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050071 | 0.050071 | 0.050071 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12827 | 0.12827 | 0.12827 | 0.0 | 1.85 Other | | 0.01114 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 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: 272902 ave 272902 max 272902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272902 Ave neighs/atom = 136.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442233961792, Press = 0.304771841059761 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16040.129 -16040.129 -16111.745 -16111.745 277.15859 277.15859 36168.556 36168.556 -1538.7649 -1538.7649 64000 -16036.209 -16036.209 -16108.112 -16108.112 278.2718 278.2718 36122.685 36122.685 1085.8047 1085.8047 Loop time of 6.23142 on 1 procs for 1000 steps with 2000 atoms Performance: 13.865 ns/day, 1.731 hours/ns, 160.477 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1023 | 6.1023 | 6.1023 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029838 | 0.029838 | 0.029838 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088239 | 0.088239 | 0.088239 | 0.0 | 1.42 Other | | 0.01102 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 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: 272628 ave 272628 max 272628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272628 Ave neighs/atom = 136.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423303719195, Press = 0.252250821678941 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16036.209 -16036.209 -16108.112 -16108.112 278.2718 278.2718 36122.685 36122.685 1085.8047 1085.8047 65000 -16039.976 -16039.976 -16108.681 -16108.681 265.89514 265.89514 36074.317 36074.317 3381.3355 3381.3355 Loop time of 6.13851 on 1 procs for 1000 steps with 2000 atoms Performance: 14.075 ns/day, 1.705 hours/ns, 162.906 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.009 | 6.009 | 6.009 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030206 | 0.030206 | 0.030206 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088118 | 0.088118 | 0.088118 | 0.0 | 1.44 Other | | 0.01118 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 272808 ave 272808 max 272808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272808 Ave neighs/atom = 136.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41104980371, Press = 1.19956612276341 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16039.976 -16039.976 -16108.681 -16108.681 265.89514 265.89514 36074.317 36074.317 3381.3355 3381.3355 66000 -16035.301 -16035.301 -16108.708 -16108.708 284.09326 284.09326 36183.478 36183.478 -2221.1924 -2221.1924 Loop time of 6.62351 on 1 procs for 1000 steps with 2000 atoms Performance: 13.044 ns/day, 1.840 hours/ns, 150.977 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4403 | 6.4403 | 6.4403 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030214 | 0.030214 | 0.030214 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14182 | 0.14182 | 0.14182 | 0.0 | 2.14 Other | | 0.01117 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 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: 272928 ave 272928 max 272928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272928 Ave neighs/atom = 136.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408837374694, Press = 0.762763093150326 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16035.301 -16035.301 -16108.708 -16108.708 284.09326 284.09326 36183.478 36183.478 -2221.1924 -2221.1924 67000 -16040.15 -16040.15 -16110.915 -16110.915 273.86729 273.86729 36125.594 36125.594 484.53143 484.53143 Loop time of 6.82013 on 1 procs for 1000 steps with 2000 atoms Performance: 12.668 ns/day, 1.894 hours/ns, 146.625 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6401 | 6.6401 | 6.6401 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13894 | 0.13894 | 0.13894 | 0.0 | 2.04 Other | | 0.01111 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 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: 272714 ave 272714 max 272714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272714 Ave neighs/atom = 136.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383401783481, Press = 0.213977444959736 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16040.15 -16040.15 -16110.915 -16110.915 273.86729 273.86729 36125.594 36125.594 484.53143 484.53143 68000 -16036.683 -16036.683 -16108.152 -16108.152 276.59003 276.59003 36111.488 36111.488 1677.7163 1677.7163 Loop time of 7.21017 on 1 procs for 1000 steps with 2000 atoms Performance: 11.983 ns/day, 2.003 hours/ns, 138.693 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.02 | 7.02 | 7.02 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049689 | 0.049689 | 0.049689 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12724 | 0.12724 | 0.12724 | 0.0 | 1.76 Other | | 0.01318 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 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: 272676 ave 272676 max 272676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272676 Ave neighs/atom = 136.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362243710721, Press = 1.02067269096501 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16036.683 -16036.683 -16108.152 -16108.152 276.59003 276.59003 36111.488 36111.488 1677.7163 1677.7163 69000 -16040.471 -16040.471 -16110.503 -16110.503 271.03377 271.03377 36150.657 36150.657 -575.66266 -575.66266 Loop time of 6.46879 on 1 procs for 1000 steps with 2000 atoms Performance: 13.356 ns/day, 1.797 hours/ns, 154.588 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3202 | 6.3202 | 6.3202 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030107 | 0.030107 | 0.030107 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10741 | 0.10741 | 0.10741 | 0.0 | 1.66 Other | | 0.01106 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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: 272912 ave 272912 max 272912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272912 Ave neighs/atom = 136.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.326029221893, Press = 0.898510854593704 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16040.471 -16040.471 -16110.503 -16110.503 271.03377 271.03377 36150.657 36150.657 -575.66266 -575.66266 70000 -16035.144 -16035.144 -16106.122 -16106.122 274.69411 274.69411 36159.648 36159.648 -693.8311 -693.8311 Loop time of 7.39269 on 1 procs for 1000 steps with 2000 atoms Performance: 11.687 ns/day, 2.054 hours/ns, 135.269 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2624 | 7.2624 | 7.2624 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030197 | 0.030197 | 0.030197 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088831 | 0.088831 | 0.088831 | 0.0 | 1.20 Other | | 0.01128 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 272772 ave 272772 max 272772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272772 Ave neighs/atom = 136.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316706117578, Press = 0.559086731115109 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16035.144 -16035.144 -16106.122 -16106.122 274.69411 274.69411 36159.648 36159.648 -693.8311 -693.8311 71000 -16039.701 -16039.701 -16108.04 -16108.04 264.47813 264.47813 36129.545 36129.545 757.52909 757.52909 Loop time of 6.3983 on 1 procs for 1000 steps with 2000 atoms Performance: 13.504 ns/day, 1.777 hours/ns, 156.292 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2678 | 6.2678 | 6.2678 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030278 | 0.030278 | 0.030278 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088748 | 0.088748 | 0.088748 | 0.0 | 1.39 Other | | 0.0114 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 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 = 136.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.337868106213, Press = 0.394194584522997 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16039.701 -16039.701 -16108.04 -16108.04 264.47813 264.47813 36129.545 36129.545 757.52909 757.52909 72000 -16038.922 -16038.922 -16108.943 -16108.943 270.98692 270.98692 36133.633 36133.633 509.55793 509.55793 Loop time of 7.11093 on 1 procs for 1000 steps with 2000 atoms Performance: 12.150 ns/day, 1.975 hours/ns, 140.629 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.961 | 6.961 | 6.961 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050188 | 0.050188 | 0.050188 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088509 | 0.088509 | 0.088509 | 0.0 | 1.24 Other | | 0.0112 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 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: 272766 ave 272766 max 272766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272766 Ave neighs/atom = 136.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347472108009, Press = 1.04894021945887 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16038.922 -16038.922 -16108.943 -16108.943 270.98692 270.98692 36133.633 36133.633 509.55793 509.55793 73000 -16040.189 -16040.189 -16109.01 -16109.01 266.34445 266.34445 36204.799 36204.799 -3440.4768 -3440.4768 Loop time of 7.77384 on 1 procs for 1000 steps with 2000 atoms Performance: 11.114 ns/day, 2.159 hours/ns, 128.636 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.584 | 7.584 | 7.584 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050305 | 0.050305 | 0.050305 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.65 Other | | 0.0113 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 136.408 Neighbor list builds = 0 Dangerous builds = 0 36138.2462758127 LAMMPS calculation completed