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 = 4.35872 4.35872 4.35872 Created orthogonal box = (0 0 0) to (43.5872 43.5872 43.5872) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.0588479 secs Initial system volume: 82808.8570436932 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6778.8259 -6778.8259 -6844.2376 -6844.2376 253.15 253.15 82808.857 82808.857 843.73659 843.73659 1000 -6761.3577 -6761.3577 -6827.0769 -6827.0769 254.34028 254.34028 83231.282 83231.282 -575.30237 -575.30237 Loop time of 51.0461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.693 ns/day, 14.179 hours/ns, 19.590 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.075 | 50.075 | 50.075 | 0.0 | 98.10 Neigh | 0.18795 | 0.18795 | 0.18795 | 0.0 | 0.37 Comm | 0.33892 | 0.33892 | 0.33892 | 0.0 | 0.66 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.32545 | 0.32545 | 0.32545 | 0.0 | 0.64 Other | | 0.119 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.76812e+06 ave 1.76812e+06 max 1.76812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1768118 Ave neighs/atom = 884.059 Neighbor list builds = 1 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) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6761.3577 -6761.3577 -6827.0769 -6827.0769 254.34028 254.34028 83231.282 83231.282 -575.30237 -575.30237 2000 -6799.2905 -6799.2905 -6865.3246 -6865.3246 255.5589 255.5589 83006.442 83006.442 -706.53925 -706.53925 Loop time of 53.15 on 1 procs for 1000 steps with 2000 atoms Performance: 1.626 ns/day, 14.764 hours/ns, 18.815 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.162 | 52.162 | 52.162 | 0.0 | 98.14 Neigh | 0.36225 | 0.36225 | 0.36225 | 0.0 | 0.68 Comm | 0.32443 | 0.32443 | 0.32443 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28323 | 0.28323 | 0.28323 | 0.0 | 0.53 Other | | 0.01801 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12843 ave 12843 max 12843 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: 1.75826e+06 ave 1.75826e+06 max 1.75826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758256 Ave neighs/atom = 878.799 Neighbor list builds = 2 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) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6780.1775 -6780.1775 -6857.6713 -6857.6713 299.90877 299.90877 83022.818 83022.818 79.026144 79.026144 3000 -6838.5857 -6838.5857 -6910.5176 -6910.5176 278.38371 278.38371 82636.287 82636.287 692.0721 692.0721 Loop time of 50.9544 on 1 procs for 1000 steps with 2000 atoms Performance: 1.696 ns/day, 14.154 hours/ns, 19.625 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.571 | 49.571 | 49.571 | 0.0 | 97.29 Neigh | 0.56586 | 0.56586 | 0.56586 | 0.0 | 1.11 Comm | 0.31159 | 0.31159 | 0.31159 | 0.0 | 0.61 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48842 | 0.48842 | 0.48842 | 0.0 | 0.96 Other | | 0.01701 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 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: 1.75831e+06 ave 1.75831e+06 max 1.75831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758310 Ave neighs/atom = 879.155 Neighbor list builds = 3 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) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6838.5857 -6838.5857 -6910.5176 -6910.5176 278.38371 278.38371 82636.287 82636.287 692.0721 692.0721 4000 -6820.5116 -6820.5116 -6899.5566 -6899.5566 305.91257 305.91257 82832.463 82832.463 -334.68063 -334.68063 Loop time of 49.3411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.706 hours/ns, 20.267 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.641 | 48.641 | 48.641 | 0.0 | 98.58 Neigh | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.26 Comm | 0.23802 | 0.23802 | 0.23802 | 0.0 | 0.48 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.20794 | 0.20794 | 0.20794 | 0.0 | 0.42 Other | | 0.1258 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75639e+06 ave 1.75639e+06 max 1.75639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756386 Ave neighs/atom = 878.193 Neighbor list builds = 1 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) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6820.5116 -6820.5116 -6899.5566 -6899.5566 305.91257 305.91257 82832.463 82832.463 -334.68063 -334.68063 5000 -6831.6377 -6831.6377 -6906.6373 -6906.6373 290.25632 290.25632 82719.598 82719.598 481.83889 481.83889 Loop time of 46.9434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.040 hours/ns, 21.302 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.11 | 46.11 | 46.11 | 0.0 | 98.22 Neigh | 0.15705 | 0.15705 | 0.15705 | 0.0 | 0.33 Comm | 0.29635 | 0.29635 | 0.29635 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34331 | 0.34331 | 0.34331 | 0.0 | 0.73 Other | | 0.03677 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12648 ave 12648 max 12648 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: 1.75679e+06 ave 1.75679e+06 max 1.75679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756790 Ave neighs/atom = 878.395 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 296.566617040856, Press = 34.5182521185425 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6831.6377 -6831.6377 -6906.6373 -6906.6373 290.25632 290.25632 82719.598 82719.598 481.83889 481.83889 6000 -6833.4836 -6833.4836 -6909.7302 -6909.7302 295.08234 295.08234 82622.673 82622.673 1519.6881 1519.6881 Loop time of 47.4023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.167 hours/ns, 21.096 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.532 | 46.532 | 46.532 | 0.0 | 98.16 Neigh | 0.27799 | 0.27799 | 0.27799 | 0.0 | 0.59 Comm | 0.21811 | 0.21811 | 0.21811 | 0.0 | 0.46 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.32488 | 0.32488 | 0.32488 | 0.0 | 0.69 Other | | 0.04915 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12676 ave 12676 max 12676 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: 1.75852e+06 ave 1.75852e+06 max 1.75852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758518 Ave neighs/atom = 879.259 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.419911042174, Press = 22.7996118136015 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6833.4836 -6833.4836 -6909.7302 -6909.7302 295.08234 295.08234 82622.673 82622.673 1519.6881 1519.6881 7000 -6832.7281 -6832.7281 -6909.8951 -6909.8951 298.64419 298.64419 82763.691 82763.691 -314.87162 -314.87162 Loop time of 49.7211 on 1 procs for 1000 steps with 2000 atoms Performance: 1.738 ns/day, 13.811 hours/ns, 20.112 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.891 | 48.891 | 48.891 | 0.0 | 98.33 Neigh | 0.17667 | 0.17667 | 0.17667 | 0.0 | 0.36 Comm | 0.33176 | 0.33176 | 0.33176 | 0.0 | 0.67 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27398 | 0.27398 | 0.27398 | 0.0 | 0.55 Other | | 0.04804 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 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: 1.75467e+06 ave 1.75467e+06 max 1.75467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754670 Ave neighs/atom = 877.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.090979525502, Press = 12.7092981028093 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6806.2876 -6806.2876 -6891.715 -6891.715 330.61308 330.61308 82747.589 82747.589 1628.0586 1628.0586 8000 -6813.0379 -6813.0379 -6898.1181 -6898.1181 329.26918 329.26918 82791.89 82791.89 374.43371 374.43371 Loop time of 49.2477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.680 hours/ns, 20.306 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.459 | 48.459 | 48.459 | 0.0 | 98.40 Neigh | 0.15892 | 0.15892 | 0.15892 | 0.0 | 0.32 Comm | 0.20073 | 0.20073 | 0.20073 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35124 | 0.35124 | 0.35124 | 0.0 | 0.71 Other | | 0.07793 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 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: 1.7561e+06 ave 1.7561e+06 max 1.7561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756104 Ave neighs/atom = 878.052 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.535101282495, Press = -5.78257278310458 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6813.0379 -6813.0379 -6898.1181 -6898.1181 329.26918 329.26918 82791.89 82791.89 374.43371 374.43371 9000 -6808.2706 -6808.2706 -6895.9586 -6895.9586 339.36171 339.36171 82892.467 82892.467 -632.53175 -632.53175 Loop time of 47.4045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.168 hours/ns, 21.095 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.678 | 46.678 | 46.678 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.257 | 0.257 | 0.257 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42123 | 0.42123 | 0.42123 | 0.0 | 0.89 Other | | 0.04801 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12701 ave 12701 max 12701 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: 1.75511e+06 ave 1.75511e+06 max 1.75511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755106 Ave neighs/atom = 877.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073073083423, Press = -0.269926721972072 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6808.27681 -6908.5371 -6908.5371 287.81557 287.81557 82832.827 82832.827 -1010.2185 -1010.2185 10000 -6831.044 -6831.044 -6906.9003 -6906.9003 293.57153 293.57153 82894.446 82894.446 -1652.6698 -1652.6698 Loop time of 46.435 on 1 procs for 1000 steps with 2000 atoms Performance: 1.861 ns/day, 12.899 hours/ns, 21.535 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.598 | 45.598 | 45.598 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34761 | 0.34761 | 0.34761 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36219 | 0.36219 | 0.36219 | 0.0 | 0.78 Other | | 0.1275 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12675 ave 12675 max 12675 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: 1.75555e+06 ave 1.75555e+06 max 1.75555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755548 Ave neighs/atom = 877.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795509231907, Press = -0.023119452008266 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6831.044 -6831.044 -6906.9003 -6906.9003 293.57153 293.57153 82894.446 82894.446 -1652.6698 -1652.6698 11000 -6835.0112 -6835.0112 -6909.0874 -6909.0874 286.68249 286.68249 82792.841 82792.841 -642.97208 -642.97208 Loop time of 49.5263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.757 hours/ns, 20.191 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.799 | 48.799 | 48.799 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33767 | 0.33767 | 0.33767 | 0.0 | 0.68 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.3719 | 0.3719 | 0.3719 | 0.0 | 0.75 Other | | 0.01751 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12637 ave 12637 max 12637 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: 1.75395e+06 ave 1.75395e+06 max 1.75395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753950 Ave neighs/atom = 876.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.66593165985, Press = -1.06162547264216 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6835.0112 -6835.0112 -6909.0874 -6909.0874 286.68249 286.68249 82792.841 82792.841 -642.97208 -642.97208 12000 -6830.7523 -6830.7523 -6907.8211 -6907.8211 298.26423 298.26423 82756.521 82756.521 -6.3161736 -6.3161736 Loop time of 46.3663 on 1 procs for 1000 steps with 2000 atoms Performance: 1.863 ns/day, 12.880 hours/ns, 21.567 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.494 | 45.494 | 45.494 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33659 | 0.33659 | 0.33659 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3206 | 0.3206 | 0.3206 | 0.0 | 0.71 Other | | 0.04728 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12638 ave 12638 max 12638 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: 1.76178e+06 ave 1.76178e+06 max 1.76178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761782 Ave neighs/atom = 880.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.436042979359, Press = -5.20326724116046 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6857.7398 -6857.7398 -6923.685 -6923.685 255.2149 255.2149 82558.372 82558.372 750.54273 750.54273 13000 -6870.0471 -6870.0471 -6933.2018 -6933.2018 244.41515 244.41515 82607.964 82607.964 -810.34827 -810.34827 Loop time of 43.305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.995 ns/day, 12.029 hours/ns, 23.092 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.355 | 42.355 | 42.355 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30819 | 0.30819 | 0.30819 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.5233 | 0.5233 | 0.5233 | 0.0 | 1.21 Other | | 0.1181 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12655 ave 12655 max 12655 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: 1.7631e+06 ave 1.7631e+06 max 1.7631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763102 Ave neighs/atom = 881.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.768374895356, Press = -2.46530836343996 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6870.0471 -6870.0471 -6933.2018 -6933.2018 244.41515 244.41515 82607.964 82607.964 -810.34827 -810.34827 14000 -6866.0532 -6866.0532 -6931.3829 -6931.3829 252.83255 252.83255 82586.303 82586.303 -572.78442 -572.78442 Loop time of 41.0343 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.398 hours/ns, 24.370 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.209 | 40.209 | 40.209 | 0.0 | 97.99 Neigh | 0.12935 | 0.12935 | 0.12935 | 0.0 | 0.32 Comm | 0.29124 | 0.29124 | 0.29124 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.36667 | 0.36667 | 0.36667 | 0.0 | 0.89 Other | | 0.03753 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12684 ave 12684 max 12684 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: 1.76554e+06 ave 1.76554e+06 max 1.76554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765540 Ave neighs/atom = 882.77 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.601831018732, Press = -1.13207387974668 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6866.0532 -6866.0532 -6931.3829 -6931.3829 252.83255 252.83255 82586.303 82586.303 -572.78442 -572.78442 15000 -6867.7123 -6867.7123 -6932.0875 -6932.0875 249.13875 249.13875 82625.311 82625.311 -960.25707 -960.25707 Loop time of 37.9735 on 1 procs for 1000 steps with 2000 atoms Performance: 2.275 ns/day, 10.548 hours/ns, 26.334 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.316 | 37.316 | 37.316 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27762 | 0.27762 | 0.27762 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27184 | 0.27184 | 0.27184 | 0.0 | 0.72 Other | | 0.1076 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12666 ave 12666 max 12666 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: 1.76401e+06 ave 1.76401e+06 max 1.76401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764012 Ave neighs/atom = 882.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521109031844, Press = -0.852614982570293 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6867.7123 -6867.7123 -6932.0875 -6932.0875 249.13875 249.13875 82625.311 82625.311 -960.25707 -960.25707 16000 -6867.7355 -6867.7355 -6932.871 -6932.871 252.08106 252.08106 82600.4 82600.4 -652.73489 -652.73489 Loop time of 39.7897 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.053 hours/ns, 25.132 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.163 | 39.163 | 39.163 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2738 | 0.2738 | 0.2738 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30402 | 0.30402 | 0.30402 | 0.0 | 0.76 Other | | 0.04865 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12643 ave 12643 max 12643 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: 1.76243e+06 ave 1.76243e+06 max 1.76243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762434 Ave neighs/atom = 881.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.511905601856, Press = 0.152050089851967 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6867.7355 -6867.7355 -6932.871 -6932.871 252.08106 252.08106 82600.4 82600.4 -652.73489 -652.73489 17000 -6866.9594 -6866.9594 -6931.8042 -6931.8042 250.95608 250.95608 82645.603 82645.603 -1203.184 -1203.184 Loop time of 38.0634 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.573 hours/ns, 26.272 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.508 | 37.508 | 37.508 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20681 | 0.20681 | 0.20681 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28093 | 0.28093 | 0.28093 | 0.0 | 0.74 Other | | 0.06799 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 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: 1.76387e+06 ave 1.76387e+06 max 1.76387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763866 Ave neighs/atom = 881.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.353807275041, Press = 0.235710553853169 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6866.9594 -6866.9594 -6931.8042 -6931.8042 250.95608 250.95608 82645.603 82645.603 -1203.184 -1203.184 18000 -6867.1558 -6867.1558 -6932.8837 -6932.8837 254.37361 254.37361 82547.448 82547.448 4.5290209 4.5290209 Loop time of 38.2506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.625 hours/ns, 26.143 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.728 | 37.728 | 37.728 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18548 | 0.18548 | 0.18548 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27954 | 0.27954 | 0.27954 | 0.0 | 0.73 Other | | 0.05736 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12655 ave 12655 max 12655 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: 1.76237e+06 ave 1.76237e+06 max 1.76237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762372 Ave neighs/atom = 881.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.391312845163, Press = -0.204930452181104 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6867.1558 -6867.1558 -6932.8837 -6932.8837 254.37361 254.37361 82547.448 82547.448 4.5290209 4.5290209 19000 -6870.253 -6870.253 -6934.5917 -6934.5917 248.99737 248.99737 82495.952 82495.952 392.67495 392.67495 Loop time of 37.5419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.301 ns/day, 10.428 hours/ns, 26.637 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.906 | 36.906 | 36.906 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25491 | 0.25491 | 0.25491 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34323 | 0.34323 | 0.34323 | 0.0 | 0.91 Other | | 0.03769 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 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: 1.76502e+06 ave 1.76502e+06 max 1.76502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765024 Ave neighs/atom = 882.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.350870731564, Press = -1.20179390552675 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6870.253 -6870.253 -6934.5917 -6934.5917 248.99737 248.99737 82495.952 82495.952 392.67495 392.67495 20000 -6867.8294 -6867.8294 -6931.516 -6931.516 246.4738 246.4738 82582.011 82582.011 -505.97321 -505.97321 Loop time of 36.2924 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.081 hours/ns, 27.554 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.618 | 35.618 | 35.618 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30698 | 0.30698 | 0.30698 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32996 | 0.32996 | 0.32996 | 0.0 | 0.91 Other | | 0.03743 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12655 ave 12655 max 12655 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: 1.76576e+06 ave 1.76576e+06 max 1.76576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765758 Ave neighs/atom = 882.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.360738249681, Press = -1.94847110475662 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6867.8294 -6867.8294 -6931.516 -6931.516 246.4738 246.4738 82582.011 82582.011 -505.97321 -505.97321 21000 -6867.0579 -6867.0579 -6932.0379 -6932.0379 251.4793 251.4793 82679.908 82679.908 -1788.7431 -1788.7431 Loop time of 35.4674 on 1 procs for 1000 steps with 2000 atoms Performance: 2.436 ns/day, 9.852 hours/ns, 28.195 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.974 | 34.974 | 34.974 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17544 | 0.17544 | 0.17544 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30031 | 0.30031 | 0.30031 | 0.0 | 0.85 Other | | 0.0173 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12652 ave 12652 max 12652 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: 1.76323e+06 ave 1.76323e+06 max 1.76323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763230 Ave neighs/atom = 881.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336003664137, Press = -2.15411143469951 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6867.0579 -6867.0579 -6932.0379 -6932.0379 251.4793 251.4793 82679.908 82679.908 -1788.7431 -1788.7431 22000 -6868.9189 -6868.9189 -6933.9053 -6933.9053 251.50413 251.50413 82550.486 82550.486 -309.8114 -309.8114 Loop time of 36.8744 on 1 procs for 1000 steps with 2000 atoms Performance: 2.343 ns/day, 10.243 hours/ns, 27.119 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.469 | 36.469 | 36.469 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23706 | 0.23706 | 0.23706 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.41 Other | | 0.01729 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12652 ave 12652 max 12652 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: 1.76232e+06 ave 1.76232e+06 max 1.76232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762318 Ave neighs/atom = 881.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.252589039963, Press = -0.576946947309085 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6868.9189 -6868.9189 -6933.9053 -6933.9053 251.50413 251.50413 82550.486 82550.486 -309.8114 -309.8114 23000 -6868.5948 -6868.5948 -6932.3573 -6932.3573 246.7677 246.7677 82555.192 82555.192 -191.34218 -191.34218 Loop time of 37.5042 on 1 procs for 1000 steps with 2000 atoms Performance: 2.304 ns/day, 10.418 hours/ns, 26.664 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.626 | 36.626 | 36.626 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44326 | 0.44326 | 0.44326 | 0.0 | 1.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.4168 | 0.4168 | 0.4168 | 0.0 | 1.11 Other | | 0.01834 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 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: 1.76485e+06 ave 1.76485e+06 max 1.76485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764852 Ave neighs/atom = 882.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152035153732, Press = -1.62258792249408 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6868.5948 -6868.5948 -6932.3573 -6932.3573 246.7677 246.7677 82555.192 82555.192 -191.34218 -191.34218 24000 -6866.2925 -6866.2925 -6931.3567 -6931.3567 251.80509 251.80509 82575.253 82575.253 -288.03555 -288.03555 Loop time of 37.2927 on 1 procs for 1000 steps with 2000 atoms Performance: 2.317 ns/day, 10.359 hours/ns, 26.815 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.68 | 36.68 | 36.68 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22561 | 0.22561 | 0.22561 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28992 | 0.28992 | 0.28992 | 0.0 | 0.78 Other | | 0.09718 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 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: 1.76469e+06 ave 1.76469e+06 max 1.76469e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764686 Ave neighs/atom = 882.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087950099577, Press = -0.767101785356468 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6866.2925 -6866.2925 -6931.3567 -6931.3567 251.80509 251.80509 82575.253 82575.253 -288.03555 -288.03555 25000 -6869.7145 -6869.7145 -6934.5489 -6934.5489 250.9159 250.9159 82568.912 82568.912 -583.68683 -583.68683 Loop time of 34.7769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.484 ns/day, 9.660 hours/ns, 28.755 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.201 | 34.201 | 34.201 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27683 | 0.27683 | 0.27683 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26149 | 0.26149 | 0.26149 | 0.0 | 0.75 Other | | 0.03784 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12648 ave 12648 max 12648 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: 1.76434e+06 ave 1.76434e+06 max 1.76434e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764336 Ave neighs/atom = 882.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047122763908, Press = -0.537347421781978 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6869.7145 -6869.7145 -6934.5489 -6934.5489 250.9159 250.9159 82568.912 82568.912 -583.68683 -583.68683 26000 -6864.9946 -6864.9946 -6933.4426 -6933.4426 264.90109 264.90109 82572.386 82572.386 -488.3667 -488.3667 Loop time of 40.0116 on 1 procs for 1000 steps with 2000 atoms Performance: 2.159 ns/day, 11.114 hours/ns, 24.993 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.244 | 39.244 | 39.244 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33778 | 0.33778 | 0.33778 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36209 | 0.36209 | 0.36209 | 0.0 | 0.90 Other | | 0.06796 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 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: 1.76443e+06 ave 1.76443e+06 max 1.76443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764432 Ave neighs/atom = 882.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.999276873947, Press = -0.360679090515917 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6864.9946 -6864.9946 -6933.4426 -6933.4426 264.90109 264.90109 82572.386 82572.386 -488.3667 -488.3667 27000 -6865.2765 -6865.2765 -6932.9058 -6932.9058 261.73243 261.73243 82567.427 82567.427 -327.93721 -327.93721 Loop time of 42.3877 on 1 procs for 1000 steps with 2000 atoms Performance: 2.038 ns/day, 11.774 hours/ns, 23.592 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.628 | 41.628 | 41.628 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25841 | 0.25841 | 0.25841 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.38257 | 0.38257 | 0.38257 | 0.0 | 0.90 Other | | 0.1189 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 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: 1.76447e+06 ave 1.76447e+06 max 1.76447e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764472 Ave neighs/atom = 882.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920841598886, Press = -0.924645349076084 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6865.2765 -6865.2765 -6932.9058 -6932.9058 261.73243 261.73243 82567.427 82567.427 -327.93721 -327.93721 28000 -6866.4211 -6866.4211 -6932.9927 -6932.9927 257.63904 257.63904 82527.712 82527.712 159.56749 159.56749 Loop time of 44.3282 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.313 hours/ns, 22.559 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.698 | 43.698 | 43.698 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18854 | 0.18854 | 0.18854 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40352 | 0.40352 | 0.40352 | 0.0 | 0.91 Other | | 0.03791 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12645 ave 12645 max 12645 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: 1.76446e+06 ave 1.76446e+06 max 1.76446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764458 Ave neighs/atom = 882.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895273824739, Press = -0.740904264313257 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6866.4211 -6866.4211 -6932.9927 -6932.9927 257.63904 257.63904 82527.712 82527.712 159.56749 159.56749 29000 -6867.1555 -6867.1555 -6931.7231 -6931.7231 249.88322 249.88322 82542.206 82542.206 48.340622 48.340622 Loop time of 42.7788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.883 hours/ns, 23.376 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.997 | 41.997 | 41.997 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27355 | 0.27355 | 0.27355 | 0.0 | 0.64 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.46109 | 0.46109 | 0.46109 | 0.0 | 1.08 Other | | 0.04755 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 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: 1.7654e+06 ave 1.7654e+06 max 1.7654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765398 Ave neighs/atom = 882.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913394924977, Press = -0.794007758216108 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6867.1555 -6867.1555 -6931.7231 -6931.7231 249.88322 249.88322 82542.206 82542.206 48.340622 48.340622 30000 -6868.4048 -6868.4048 -6933.0803 -6933.0803 250.30087 250.30087 82577.332 82577.332 -576.1765 -576.1765 Loop time of 39.5975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.182 ns/day, 10.999 hours/ns, 25.254 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.813 | 38.813 | 38.813 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25123 | 0.25123 | 0.25123 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43528 | 0.43528 | 0.43528 | 0.0 | 1.10 Other | | 0.09795 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12669 ave 12669 max 12669 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: 1.76488e+06 ave 1.76488e+06 max 1.76488e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764880 Ave neighs/atom = 882.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938266453168, Press = -1.22552003862111 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6868.4048 -6868.4048 -6933.0803 -6933.0803 250.30087 250.30087 82577.332 82577.332 -576.1765 -576.1765 31000 -6865.9583 -6865.9583 -6932.5082 -6932.5082 257.55485 257.55485 82627.548 82627.548 -1058.7812 -1058.7812 Loop time of 39.0341 on 1 procs for 1000 steps with 2000 atoms Performance: 2.213 ns/day, 10.843 hours/ns, 25.619 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.61 | 38.61 | 38.61 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28677 | 0.28677 | 0.28677 | 0.0 | 0.73 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.31 Other | | | 0.05773 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 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: 1.7658e+06 ave 1.7658e+06 max 1.7658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765798 Ave neighs/atom = 882.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.101324552111, Press = -0.47979781346439 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6853.0238 -6853.0238 -6924.7133 -6924.7133 277.44554 277.44554 82624.031 82624.031 -156.09062 -156.09062 32000 -6857.3295 -6857.3295 -6927.4516 -6927.4516 271.37999 271.37999 82630.503 82630.503 -478.18965 -478.18965 Loop time of 36.8944 on 1 procs for 1000 steps with 2000 atoms Performance: 2.342 ns/day, 10.248 hours/ns, 27.104 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.213 | 36.213 | 36.213 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21186 | 0.21186 | 0.21186 | 0.0 | 0.57 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.34235 | 0.34235 | 0.34235 | 0.0 | 0.93 Other | | 0.1276 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 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: 1.76317e+06 ave 1.76317e+06 max 1.76317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763172 Ave neighs/atom = 881.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.12854889973, Press = -0.83239663410944 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6857.3295 -6857.3295 -6927.4516 -6927.4516 271.37999 271.37999 82630.503 82630.503 -478.18965 -478.18965 33000 -6853.8812 -6853.8812 -6925.479 -6925.479 277.09073 277.09073 82594.141 82594.141 128.02809 128.02809 Loop time of 35.2996 on 1 procs for 1000 steps with 2000 atoms Performance: 2.448 ns/day, 9.805 hours/ns, 28.329 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.758 | 34.758 | 34.758 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27019 | 0.27019 | 0.27019 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21342 | 0.21342 | 0.21342 | 0.0 | 0.60 Other | | 0.05752 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12662 ave 12662 max 12662 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: 1.76284e+06 ave 1.76284e+06 max 1.76284e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762844 Ave neighs/atom = 881.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.165953083514, Press = -0.0739740564741808 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6853.8812 -6853.8812 -6925.479 -6925.479 277.09073 277.09073 82594.141 82594.141 128.02809 128.02809 34000 -6857.5145 -6857.5145 -6929.0671 -6929.0671 276.91607 276.91607 82548.901 82548.901 307.93051 307.93051 Loop time of 35.2445 on 1 procs for 1000 steps with 2000 atoms Performance: 2.451 ns/day, 9.790 hours/ns, 28.373 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.759 | 34.759 | 34.759 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21741 | 0.21741 | 0.21741 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23108 | 0.23108 | 0.23108 | 0.0 | 0.66 Other | | 0.03712 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 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: 1.76376e+06 ave 1.76376e+06 max 1.76376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763762 Ave neighs/atom = 881.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.138093438655, Press = -0.7557819204547 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6857.5145 -6857.5145 -6929.0671 -6929.0671 276.91607 276.91607 82548.901 82548.901 307.93051 307.93051 35000 -6852.9449 -6852.9449 -6924.581 -6924.581 277.23916 277.23916 82584.468 82584.468 404.12318 404.12318 Loop time of 34.2955 on 1 procs for 1000 steps with 2000 atoms Performance: 2.519 ns/day, 9.527 hours/ns, 29.158 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.749 | 33.749 | 33.749 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21724 | 0.21724 | 0.21724 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25134 | 0.25134 | 0.25134 | 0.0 | 0.73 Other | | 0.07765 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 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: 1.76447e+06 ave 1.76447e+06 max 1.76447e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764472 Ave neighs/atom = 882.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.17567655829, Press = 0.087324018059626 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6852.9449 -6852.9449 -6924.581 -6924.581 277.23916 277.23916 82584.468 82584.468 404.12318 404.12318 36000 -6856.6954 -6856.6954 -6927.059 -6927.059 272.31436 272.31436 82708.268 82708.268 -1579.4719 -1579.4719 Loop time of 31.1109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.777 ns/day, 8.642 hours/ns, 32.143 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.658 | 30.658 | 30.658 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27941 | 0.27941 | 0.27941 | 0.0 | 0.90 Other | | 0.05726 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12662 ave 12662 max 12662 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: 1.76355e+06 ave 1.76355e+06 max 1.76355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763550 Ave neighs/atom = 881.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.123410156675, Press = -0.818767288215011 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6856.6954 -6856.6954 -6927.059 -6927.059 272.31436 272.31436 82708.268 82708.268 -1579.4719 -1579.4719 37000 -6853.9282 -6853.9282 -6926.158 -6926.158 279.53688 279.53688 82556.301 82556.301 573.10504 573.10504 Loop time of 30.3039 on 1 procs for 1000 steps with 2000 atoms Performance: 2.851 ns/day, 8.418 hours/ns, 32.999 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.777 | 29.777 | 29.777 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17784 | 0.17784 | 0.17784 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33149 | 0.33149 | 0.33149 | 0.0 | 1.09 Other | | 0.0175 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12630 ave 12630 max 12630 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: 1.76205e+06 ave 1.76205e+06 max 1.76205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762052 Ave neighs/atom = 881.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.155670008409, Press = -0.216939516355264 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6853.9282 -6853.9282 -6926.158 -6926.158 279.53688 279.53688 82556.301 82556.301 573.10504 573.10504 38000 -6856.4435 -6856.4435 -6926.5883 -6926.5883 271.46762 271.46762 82583.53 82583.53 230.40773 230.40773 Loop time of 29.7387 on 1 procs for 1000 steps with 2000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.626 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.318 | 29.318 | 29.318 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22214 | 0.22214 | 0.22214 | 0.0 | 0.75 Other | | 0.03773 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 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: 1.76504e+06 ave 1.76504e+06 max 1.76504e+06ogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753198 Ave neighs/atom = 876.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73428044384, Press = 0.335709509488579 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6812.752 -6812.752 -6897.0888 -6897.0888 326.39205 326.39205 82808.315 82808.315 249.52181 249.52181 39000 -6808.0498 -6808.0498 -6896.0566 -6896.0566 340.59547 340.59547 82893.321 82893.321 -664.21069 -664.21069 Loop time of 29.5719 on 1 procs for 1000 steps with 2000 atoms Performance: 2.922 ns/day, 8.214 hours/ns, 33.816 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.124 | 29.124 | 29.124 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27159 | 0.27159 | 0.27159 | 0.0 | 0.92 Other | | 0.01785 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 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: 1.75596e+06 ave 1.75596e+06 max 1.75596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755956 Ave neighs/atom = 877.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.778163821906, Press = 0.311705694876912 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6808.0498 -6808.0498 -6896.0566 -6896.0566 340.59547 340.59547 82893.321 82893.321 -664.21069 -664.21069 40000 -6813.8775 -6813.8775 -6899.3715 -6899.3715 330.87071 330.87071 82745.982 82745.982 886.92614 886.92614 Loop time of 29.4541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.933 ns/day, 8.182 hours/ns, 33.951 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.157 | 29.157 | 29.157 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.45 Other | | 0.0168 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 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: 1.75407e+06 ave 1.75407e+06 max 1.75407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754072 Ave neighs/atom = 877.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720901174568, Press = 0.230244307640718 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6813.8775 -6813.8775 -6899.3715 -6899.3715 330.87071 330.87071 82745.982 82745.982 886.92614 886.92614 41000 -6808.8439 -6808.8439 -6895.8566 -6895.8566 336.74786 336.74786 82884.027 82884.027 -554.45361 -554.45361 Loop time of 27.8195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.946 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.3 | 27.3 | 27.3 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18566 | 0.18566 | 0.18566 | 0.0 | 0.67 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2805 | 0.2805 | 0.2805 | 0.0 | 1.01 Other | | 0.05343 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12683 ave 12683 max 12683 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: 1.75689e+06 ave 1.75689e+06 max 1.75689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756890 Ave neighs/atom = 878.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.692689444422, Press = 0.290386398926097 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6808.8439 -6808.8439 -6895.8566 -6895.8566 336.74786 336.74786 82884.027 82884.027 -554.45361 -554.45361 42000 -6811.4091 -6811.4091 -6895.3847 -6895.3847 324.99397 324.99397 82810.383 82810.383 387.99451 387.99451 Loop time of 26.9282 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.480 hours/ns, 37.136 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.486 | 26.486 | 26.486 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19526 | 0.19526 | 0.19526 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20973 | 0.20973 | 0.20973 | 0.0 | 0.78 Other | | 0.03697 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12676 ave 12676 max 12676 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: 1.7546e+06 ave 1.7546e+06 max 1.7546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754598 Ave neighs/atom = 877.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.75619268954, Press = 0.173265975015136 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -6811.4091 -6811.4091 -6895.3847 -6895.3847 324.99397 324.99397 82810.383 82810.383 387.99451 387.99451 43000 -6816.932 -6816.932 -6901.0361 -6901.0361 325.49143 325.49143 82795.027 82795.027 57.128559 57.128559 Loop time of 24.6207 on 1 procs for 1000 steps with 2000 atoms Performance: 3.509 ns/day, 6.839 hours/ns, 40.616 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.138 | 24.138 | 24.138 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17493 | 0.17493 | 0.17493 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25093 | 0.25093 | 0.25093 | 0.0 | 1.02 Other | | 0.05686 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 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: 1.75575e+06 ave 1.75575e+06 max 1.75575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755750 Ave neighs/atom = 877.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713661738237, Press = 0.0917021702643975 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -6816.932 -6816.932 -6901.0361 -6901.0361 325.49143 325.49143 82795.027 82795.027 57.128559 57.128559 44000 -6805.0465 -6805.0465 -6893.1592 -6893.1592 341.00528 341.00528 82764.599 82764.599 1320.3369 1320.3369 Loop time of 26.5789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.251 ns/day, 7.383 hours/ns, 37.624 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.225 | 26.225 | 26.225 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20658 | 0.20658 | 0.20658 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13078 | 0.13078 | 0.13078 | 0.0 | 0.49 Other | | 0.01668 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12675 ave 12675 max 12675 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: 1.75617e+06 ave 1.75617e+06 max 1.75617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756168 Ave neighs/atom = 878.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697596488397, Press = 0.309093500164254 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -6805.0465 -6805.0465 -6893.1592 -6893.1592 341.00528 341.00528 82764.599 82764.599 1320.3369 1320.3369 45000 -6811.6158 -6811.6158 -6897.3409 -6897.3409 331.76516 331.76516 82824.681 82824.681 60.111339 60.111339 Loop time of 26.9329 on 1 procs for 1000 steps with 2000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.129 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.607 | 26.607 | 26.607 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096371 | 0.096371 | 0.096371 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21285 | 0.21285 | 0.21285 | 0.0 | 0.79 Other | | 0.01707 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12691 ave 12691 max 12691 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: 1.75647e+06 ave 1.75647e+06 max 1.75647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756470 Ave neighs/atom = 878.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802904937453, Press = 0.585551591265527 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -6811.6158 -6811.6158 -6897.3409 -6897.3409 331.76516 331.76516 82824.681 82824.681 60.111339 60.111339 46000 -6809.7339 -6809.7339 -6895.8331 -6895.8331 333.21272 333.21272 82852.108 82852.108 -153.20052 -153.20052 Loop time of 24.3592 on 1 procs for 1000 steps with 2000 atoms Performance: 3.547 ns/day, 6.766 hours/ns, 41.052 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.966 | 23.966 | 23.966 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17838 | 0.17838 | 0.17838 | 0.0 | 0.73 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19685 | 0.19685 | 0.19685 | 0.0 | 0.81 Other | | 0.01775 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 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: 1.7558e+06 ave 1.7558e+06 max 1.7558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755804 Ave neighs/atom = 877.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.854373034377, Press = -0.431861734408406 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -6809.7339 -6809.7339 -6895.8331 -6895.8331 333.21272 333.21272 82852.108 82852.108 -153.20052 -153.20052 47000 -6814.0184 -6814.0184 -6898.2866 -6898.2866 326.12697 326.12697 82927.416 82927.416 -1409.5406 -1409.5406 Loop time of 25.7325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.358 ns/day, 7.148 hours/ns, 38.861 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.319 | 25.319 | 25.319 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20007 | 0.20007 | 0.20007 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.52 Other | | 0.07819 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 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: 1.7549e+06 ave 1.7549e+06 max 1.7549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754902 Ave neighs/atom = 877.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904079434355, Press = 0.845044485553444 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -6814.0184 -6814.0184 -6898.2866 -6898.2866 326.12697 326.12697 82927.416 82927.416 -1409.5406 -1409.5406 48000 -6807.4366 -6807.4366 -6896.171 -6896.171 343.41155 343.41155 82850.765 82850.765 -120.69804 -120.69804 Loop time of 30.8894 on 1 procs for 1000 steps with 2000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.374 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.561 | 30.561 | 30.561 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1633 | 0.1633 | 0.1633 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.44 Other | | 0.03027 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12699 ave 12699 max 12699 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: 1.75381e+06 ave 1.75381e+06 max 1.75381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753812 Ave neighs/atom = 876.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.931695227659, Press = -0.143432837388261 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -6807.4366 -6807.4366 -6896.171 -6896.171 343.41155 343.41155 82850.765 82850.765 -120.69804 -120.69804 49000 -6811.0898 -6811.0898 -6897.7722 -6897.7722 335.47007 335.47007 82826.235 82826.235 19.205655 19.205655 Loop time of 30.6721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.520 hours/ns, 32.603 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.147 | 30.147 | 30.147 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27172 | 0.27172 | 0.27172 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21534 | 0.21534 | 0.21534 | 0.0 | 0.70 Other | | 0.03852 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12669 ave 12669 max 12669 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: 1.75491e+06 ave 1.75491e+06 max 1.75491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754914 Ave neighs/atom = 877.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945309641779, Press = 0.258213591124478 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -6811.0898 -6811.0898 -6897.7722 -6897.7722 335.47007 335.47007 82826.235 82826.235 19.205655 19.205655 50000 -6813.8813 -6813.8813 -6898.1802 -6898.1802 326.24545 326.24545 82765.759 82765.759 705.69017 705.69017 Loop time of 30.8153 on 1 procs for 1000 steps with 2000 atoms Performance: 2.804 ns/day, 8.560 hours/ns, 32.451 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.233 | 30.233 | 30.233 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24036 | 0.24036 | 0.24036 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27402 | 0.27402 | 0.27402 | 0.0 | 0.89 Other | | 0.06802 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 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: 1.75555e0 0 0 0 FullNghs: 1.7627e+06 ave 1.7627e+06 max 1.7627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762700 Ave neighs/atom = 881.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.695786591667, Press = -0.659509002565055 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -6852.9074 -6852.9074 -6925.905 -6925.905 282.50837 282.50837 82504.926 82504.926 1279.3725 1279.3725 51000 -6856.8203 -6856.8203 -6926.6301 -6926.6301 270.17105 270.17105 82637.301 82637.301 -600.01345 -600.01345 Loop time of 29.4768 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.925 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.909 | 28.909 | 28.909 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21087 | 0.21087 | 0.21087 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3391 | 0.3391 | 0.3391 | 0.0 | 1.15 Other | | 0.0181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 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: 1.76556e+06 ave 1.76556e+06 max 1.76556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765556 Ave neighs/atom = 882.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.697929894432, Press = -0.118363520273275 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -6856.8203 -6856.8203 -6926.6301 -6926.6301 270.17105 270.17105 82637.301 82637.301 -600.01345 -600.01345 52000 -6859.5931 -6859.5931 -6928.5296 -6928.5296 266.7913 266.7913 82600.878 82600.878 -279.11346 -279.11346 Loop time of 29.2438 on 1 procs for 1000 steps with 2000 atoms Performance: 2.954 ns/day, 8.123 hours/ns, 34.195 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.816 | 28.816 | 28.816 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16352 | 0.16352 | 0.16352 | 0.0 | 0.56 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24641 | 0.24641 | 0.24641 | 0.0 | 0.84 Other | | 0.01788 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 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: 1.76302e+06 ave 1.76302e+06 max 1.76302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763022 Ave neighs/atom = 881.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.691357846924, Press = -0.424328141959143 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -6859.5931 -6859.5931 -6928.5296 -6928.5296 266.7913 266.7913 82600.878 82600.878 -279.11346 -279.11346 53000 -6858.1186 -6858.1186 -6927.2582 -6927.2582 267.57724 267.57724 82603.93 82603.93 -123.40669 -123.40669 Loop time of 27.493 on 1 procs for 1000 steps with 2000 atoms Performance: 3.143 ns/day, 7.637 hours/ns, 36.373 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.018 | 27.018 | 27.018 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17944 | 0.17944 | 0.17944 | 0.0 | 0.65 Output | 0.024741 | 0.024741 | 0.024741 | 0.0 | 0.09 Modify | 0.22303 | 0.22303 | 0.22303 | 0.0 | 0.81 Other | | 0.04799 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 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: 1.76364e+06 ave 1.76364e+06 max 1.76364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763638 Ave neighs/atom = 881.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.677694481192, Press = 0.000663455064822468 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -6858.1186 -6858.1186 -6927.2582 -6927.2582 267.57724 267.57724 82603.93 82603.93 -123.40669 -123.40669 54000 -6855.8752 -6855.8752 -6926.9661 -6926.9661 275.12919 275.12919 82616.244 82616.244 -330.6999 -330.6999 Loop time of 27.888 on 1 procs for 1000 steps with 2000 atoms Performance: 3.098 ns/day, 7.747 hours/ns, 35.858 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.484 | 27.484 | 27.484 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17102 | 0.17102 | 0.17102 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19417 | 0.19417 | 0.19417 | 0.0 | 0.70 Other | | 0.0384 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12669 ave 12669 max 12669 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: 1.7639e+06 ave 1.7639e+06 max 1.7639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763896 Ave neighs/atom = 881.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.685112442875, Press = -0.542956519134932 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -6855.8752 -6855.8752 -6926.9661 -6926.9661 275.12919 275.12919 82616.244 82616.244 -330.6999 -330.6999 55000 -6857.9404 -6857.9404 -6927.6846 -6927.6846 269.91718 269.91718 82518.824 82518.824 854.86715 854.86715 Loop time of 26.5658 on 1 procs for 1000 steps with 2000 atoms Performance: 3.252 ns/day, 7.379 hours/ns, 37.642 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.083 | 26.083 | 26.083 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19997 | 0.19997 | 0.19997 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26436 | 0.26436 | 0.26436 | 0.0 | 1.00 Other | | 0.01801 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12645 ave 12645 max 12645 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: 1.76351e+06 ave 1.76351e+06 max 1.76351e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763512 Ave neighs/atom = 881.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.620249058291, Press = -0.119162353997462 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -6857.9404 -6857.9404 -6927.6846 -6927.6846 269.91718 269.91718 82518.824 82518.824 854.86715 854.86715 56000 -6856.0147 -6856.0147 -6927.2198 -6927.2198 275.57129 275.57129 82606.106 82606.106 -156.7148 -156.7148 Loop time of 25.1668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.433 ns/day, 6.991 hours/ns, 39.735 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.816 | 24.816 | 24.816 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19324 | 0.19324 | 0.19324 | 0.0 | 0.77 Other | | 0.03789 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 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: 1.7654e+06 ave 1.7654e+06 max 1.7654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765404 Ave neighs/atom = 882.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.585364063513, Press = -0.223688308777403 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -6856.0147 -6856.0147 -6927.2198 -6927.2198 275.57129 275.57129 82606.106 82606.106 -156.7148 -156.7148 57000 -6858.7719 -6858.7719 -6928.6857 -6928.6857 270.57368 270.57368 82725.186 82725.186 -1843.6813 -1843.6813 Loop time of 25.1728 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.992 hours/ns, 39.725 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.796 | 24.796 | 24.796 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22363 | 0.22363 | 0.22363 | 0.0 | 0.89 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13414 | 0.13414 | 0.13414 | 0.0 | 0.53 Other | | 0.01876 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 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: 1.76366e+06 ave 1.76366e+06 max 1.76366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763664 Ave neighs/atom = 881.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.562705213495, Press = -0.176462274573581 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -6858.7719 -6858.7719 -6928.6857 -6928.6857 270.57368 270.57368 82725.186 82725.186 -1843.6813 -1843.6813 58000 -6854.7893 -6854.7893 -6927.0661 -6927.0661 279.71891 279.71891 82497.775 82497.775 1277.8003 1277.8003 Loop time of 25.3771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.405 ns/day, 7.049 hours/ns, 39.406 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.91 | 24.91 | 24.91 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2001 | 0.2001 | 0.2001 | 0.0 | 0.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18531 | 0.18531 | 0.18531 | 0.0 | 0.73 Other | | 0.08133 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12648 ave 12648 max 12648 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: 1.76139e+06 ave 1.76139e+06 max 1.76139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761386 Ave neighs/atom = 880.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.545463234851, Press = -0.0914258052911718 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -6854.7893 -6854.7893 -6927.0661 -6927.0661 279.71891 279.71891 82497.775 82497.775 1277.8003 1277.8003 59000 -6856.8749 -6856.8749 -6927.785 -6927.785 274.42939 274.42939 82587.999 82587.999 -42.421641 -42.421641 Loop time of 24.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 3.522 ns/day, 6.814 hours/ns, 40.764 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.112 | 24.112 | 24.112 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20383 | 0.20383 | 0.20383 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19647 | 0.19647 | 0.19647 | 0.0 | 0.80 Other | | 0.01892 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12651 ave 12651 max 12651 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: 1.76585e+06 ave 1.76585e+06 max 1.76585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765852 Ave neighs/atom = 882.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.558533752194, Press = -0.364606421507814 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -6856.8749 -6856.8749 -6927.785 -6927.785 274.42939 274.42939 82587.999 82587.999 -42.421641 -42.421641 60000 -6855.0227 -6855.0227 -6927.7213 -6927.7213 281.35087 281.35087 82578.098 82578.098 124.96046 124.96046 Loop time of 23.7114 on 1 procs for 1000 steps with 2000 atoms Performance: 3.644 ns/day, 6.586 hours/ns, 42.174 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 | 23.308 | 23.308 | 23.308 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23189 | 0.23189 | 0.23189 | 0.0 | 0.98 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.64 Other | | 0.01834 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 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: 1.76433e+06 ave 1.76433e+06 max 1.76433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764328 Ave neighs/atom = 882.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.572131282791, Press = -0.446747341828965 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -6855.0227 -6855.0227 -6927.7213 -6927.7213 281.35087 281.35087 82578.098 82578.098 124.96046 124.96046 61000 -6855.1584 -6855.1584 -6926.2456 -6926.2456 275.11456 275.11456 82590.833 82590.833 138.53659 138.53659 Loop time of 23.6388 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.303 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 | 23.055 | 23.055 | 23.055 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27266 | 0.27266 | 0.27266 | 0.0 | 1.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29339 | 0.29339 | 0.29339 | 0.0 | 1.24 Other | | 0.01795 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 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: 1.7643e+06 ave 1.7643e+06 max 1.7643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764302 Ave neighs/atom = 882.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.540334370853, Press = -0.223924199990252 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -6855.1584 -6855.1584 -6926.2456 -6926.2456 275.11456 275.11456 82590.833 82590.833 138.53659 138.53659 62000 -6858.5067 -6858.5067 -6926.513 -6926.513 263.19128 263.19128 82551.658 82551.658 589.73239 589.73239 Loop time of 23.7161 on 1 procs for 1000 steps with 2000 atoms Performance: 3.643 ns/day, 6.588 hours/ns, 42.166 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 | 23.341 | 23.341 | 23.341 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17924 | 0.17924 | 0.17924 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15433 | 0.15433 | 0.15433 | 0.0 | 0.65 Other | | 0.04153 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 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: 1.76371e+06 ave 1.76371e+06 max 1.76371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763706 Ave neighs/atom = 881.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526668163322, Press = -0.375932189173613 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -6858.5067 -6858.5067 -6926.513 -6926.513 263.19128 263.19128 82551.658 82551.658 589.73239 589.73239 63000 -6856.4411 -6856.4411 -6926.9303 -6926.9303 272.80064 272.80064 82526.181 82526.181 814.02774 814.02774 Loop time of 23.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 3.668 ns/day, 6.543 hours/ns, 42.457 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 | 23.211 | 23.211 | 23.211 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15359 | 0.15359 | 0.15359 | 0.0 | 0.65 Other | | 0.03803 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12662 ave 12662 max 12662 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: 1.76454e+06 ave 1.76454e+06 max 1.76454e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764538 Ave neighs/atom = 882.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.550820220077, Press = -0.0846255951035846 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -6856.4411 -6856.4411 -6926.9303 -6926.9303 272.80064 272.80064 82526.181 82526.181 814.02774 814.02774 64000 -6855.5029 -6855.5029 -6927.2319 -6927.2319 277.5984 277.5984 82647.052 82647.052 -779.81048 -779.81048 Loop time of 22.1034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.909 ns/day, 6.140 hours/ns, 45.242 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.662 | 21.662 | 21.662 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17858 | 0.17858 | 0.17858 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19466 | 0.19466 | 0.19466 | 0.0 | 0.88 Other | | 0.06821 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12674 ave 12674 max 12674 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: 1.76492e+06 ave 1.76492e+06 max 1.76492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764924 Ave neighs/atom = 882.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.557240896845, Press = -0.303356257387403 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -6855.5029 -6855.5029 -6927.2319 -6927.2319 277.5984 277.5984 82647.052 82647.052 -779.81048 -779.81048 65000 -6859.2135 -6859.2135 -6928.0529 -6928.0529 266.41557 266.41557 82557.999 82557.999 361.12928 361.12928 Loop time of 20.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 4.193 ns/day, 5.723 hours/ns, 48.535 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.24 | 20.24 | 20.24 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17012 | 0.17012 | 0.17012 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13514 | 0.13514 | 0.13514 | 0.0 | 0.66 Other | | 0.0582 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 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: 1.76319e+06 ave 1.76319e+06 max 1.76319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763194 Ave neighs/atom = 881.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532485025858, Press = -0.144339543907619 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -6859.2135 -6859.2135 -6928.0529 -6928.0529 266.41557 266.41557 82557.999 82557.999 361.12928 361.12928 66000 -6855.7994 -6855.7994 -6926.503 -6926.503 273.63026 273.63026 82584.506 82584.506 144.80979 144.80979 Loop time of 22.0031 on 1 procs for 1000 steps with 2000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.448 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.691 | 21.691 | 21.691 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099248 | 0.099248 | 0.099248 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19514 | 0.19514 | 0.19514 | 0.0 | 0.89 Other | | 0.01767 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 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: 1.76497e+06 ave 1.76497e+06 max 1.76497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764966 Ave neighs/atom = 882.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515170158178, Press = -0.178594125272656 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -6855.7994 -6855.7994 -6926.503 -6926.503 273.63026 273.63026 82584.506 82584.506 144.80979 144.80979 67000 -6853.9164 -6853.9164 -6925.4949 -6925.4949 277.0164 277.0164 82511.654 82511.654 1195.4753 1195.4753 Loop time of 17.5008 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.140 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.193 | 17.193 | 17.193 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.85 Other | | 0.05819 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 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: 1.76399e+06 ave 1.76399e+06 max 1.76399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763992 Ave neighs/atom = 881.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.518173921992, Press = -0.302243671352269 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -6853.9164 -6853.9164 -6925.4949 -6925.4949 277.0164 277.0164 82511.654 82511.654 1195.4753 1195.4753 68000 -6860.0278 -6860.0278 -6929.119 -6929.119 267.38984 267.38984 82637.727 82637.727 -764.23522 -764.23522 Loop time of 19.1768 on 1 procs for 1000 steps with 2000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.146 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099965 | 0.099965 | 0.099965 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.80 Other | | 0.01789 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 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: 1.76565e+06 ave 1.76565e+06 max 1.76565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765648 Ave neighs/atom = 882.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.49992411539, Press = -0.0360019184405016 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -6860.0278 -6860.0278 -6929.119 -6929.119 267.38984 267.38984 82637.727 82637.727 -764.23522 -764.23522 69000 -6856.4936 -6856.4936 -6925.1572 -6925.1572 265.73507 265.73507 82638.634 82638.634 -391.01459 -391.01459 Loop time of 20.605 on 1 procs for 1000 steps with 2000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.532 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.281 | 20.281 | 20.281 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19223 | 0.19223 | 0.19223 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.55 Other | | 0.01808 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 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: 1.76307e+06 ave 1.76307e+06 max 1.76307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763070 Ave neighs/atom = 881.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467341193662, Press = -0.486061060454856 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -6856.4936 -6856.4936 -6925.1572 -6925.1572 265.73507 265.73507 82638.634 82638.634 -391.01459 -391.01459 70000 -6857.0214 -6857.0214 -6926.9113 -6926.9113 270.48096 270.48096 82604.662 82604.662 -135.64032 -135.64032 Loop time of 19.1029 on 1 procs for 1000 steps with 2000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.348 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.682 | 18.682 | 18.682 | 0.0 | 97.80 Neigh | 0.038162 | 0.038162 | 0.038162 | 0.0 | 0.20 Comm | 0.16771 | 0.16771 | 0.16771 | 0.0 | 0.88 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15613 | 0.15613 | 0.15613 | 0.0 | 0.82 Other | | 0.05862 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 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: 1.76398e+06 ave 1.76398e+06 max 1.76398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763978 Ave neighs/atom = 881.989 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.479651569819, Press = -0.40495538420811 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -6857.0214 -6857.0214 -6926.9113 -6926.9113 270.48096 270.48096 82604.662 82604.662 -135.64032 -135.64032 71000 -6857.8518 -6857.8518 -6927.1525 -6927.1525 268.20083 268.20083 82600.547 82600.547 -95.797446 -95.797446 Loop time of 18.8633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.013 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 | 18.52 | 18.52 | 18.52 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18103 | 0.18103 | 0.18103 | 0.0 | 0.96 Other | | 0.03889 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12682 ave 12682 max 12682 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: 1.76348e+06 ave 1.76348e+06 max 1.76348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763482 Ave neighs/atom = 881.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434473939559, Press = -0.29866571463546 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -6857.8518 -6857.8518 -6927.1525 -6927.1525 268.20083 268.20083 82600.547 82600.547 -95.797446 -95.797446 72000 -6855.503 -6855.503 -6926.1194 -6926.1194 273.2929 273.2929 82618.012 82618.012 -201.92792 -201.92792 Loop time of 24.57 on 1 procs for 1000 steps with 2000 atoms Performance: 3.516 ns/day, 6.825 hours/ns, 40.700 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 | 24.161 | 24.161 | 24.161 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.69 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21903 | 0.21903 | 0.21903 | 0.0 | 0.89 Other | | 0.01955 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12663 ave 12663 max 12663 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: 1.76404e+06 ave 1.76404e+06 max 1.76404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764040 Ave neighs/atom = 882.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420541843204, Press = 0.166601182229477 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -6855.503 -6855.503 -6926.1194 -6926.1194 273.2929 273.2929 82618.012 82618.012 -201.92792 -201.92792 73000 -6857.5545 -6857.5545 -6926.0865 -6926.0865 265.22568 265.22568 82632.47 82632.47 -384.98603 -384.98603 Loop time of 24.1661 on 1 procs for 1000 steps with 2000 atoms Performance: 3.575 ns/day, 6.713 hours/ns, 41.380 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 | 23.745 | 23.745 | 23.745 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18611 | 0.18611 | 0.18611 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17659 | 0.17659 | 0.17659 | 0.0 | 0.73 Other | | 0.05885 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12684 ave 12684 max 12684 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: 1.76328e+06 ave 1.76328e+06 max 1.76328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763278 Ave neighs/atom = 881.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381419876655, Press = -0.416171886868681 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -6857.5545 -6857.5545 -6926.0865 -6926.0865 265.22568 265.22568 82632.47 82632.47 -384.98603 -384.98603 74000 -6851.9153 -6851.9153 -6923.7162 -6923.7162 277.87674 277.87674 82591.145 82591.145 373.9463 373.9463 Loop time of 24.2717 on 1 procs for 1000 steps with 2000 atoms Performance: 3.560 ns/day, 6.742 hours/ns, 41.200 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 | 23.911 | 23.911 | 23.911 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14554 | 0.14554 | 0.14554 | 0.0 | 0.60 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19612 | 0.19612 | 0.19612 | 0.0 | 0.81 Other | | 0.01915 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 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: 1.76311e+06 ave 1.76311e+06 max 1.76311e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763114 Ave neighs/atom = 881.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384142892509, Press = -0.037565915915066 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -6851.9153 -6851.9153 -6923.7162 -6923.7162 277.87674 277.87674 82591.145 82591.145 373.9463 373.9463 75000 -6858.3442 -6858.3442 -6927.8597 -6927.8597 269.03224 269.03224 82568.699 82568.699 235.75448 235.75448 Loop time of 24.029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.596 ns/day, 6.675 hours/ns, 41.616 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 | 23.527 | 23.527 | 23.527 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20548 | 0.20548 | 0.20548 | 0.0 | 0.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19667 | 0.19667 | 0.19667 | 0.0 | 0.82 Other | | 0.09954 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12655 ave 12655 max 12655 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: 1.76391e+06 ave 1.76391e+06 max 1.76391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763914 Ave neighs/atom = 881.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408717189726, Press = -0.251003252216832 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -6858.3442 -6858.3442 -6927.8597 -6927.8597 269.03224 269.03224 82568.699 82568.699 235.75448 235.75448 76000 -6855.791 -6855.791 -6926.8543 -6926.8543 275.02236 275.02236 82549.829 82549.829 668.45939 668.45939 Loop time of 23.9801 on 1 procs for 1000 steps with 2000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.701 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 | 23.481 | 23.481 | 23.481 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20313 | 0.20313 | 0.20313 | 0.0 | 0.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25657 | 0.25657 | 0.25657 | 0.0 | 1.07 Other | | 0.03911 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12654 ave 12654 max 12654 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: 1.76422e+06 ave 1.76422e+06 max 1.76422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764222 Ave neighs/atom = 882.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429559654536, Press = 0.233284306364432 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -6855.791 -6855.791 -6926.8543 -6926.8543 275.02236 275.02236 82549.829 82549.829 668.45939 668.45939 77000 -6860.0847 -6860.0847 -6929.2949 -6929.2949 267.8507 267.8507 82591.245 82591.245 -224.02648 -224.02648 Loop time of 24.1419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.579 ns/day, 6.706 hours/ns, 41.422 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 | 23.723 | 23.723 | 23.723 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2152 | 0.2152 | 0.2152 | 0.0 | 0.89 Other | | 0.03956 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 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: 1.76426e+06 ave 1.76426e+06 max 1.76426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764256 Ave neighs/atom = 882.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424759218605, Press = -0.388866127185302 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -6860.0847 -6860.0847 -6929.2949 -6929.2949 267.8507 267.8507 82591.245 82591.245 -224.02648 -224.02648 78000 -6856.142 -6856.142 -6926.6376 -6926.6376 272.82521 272.82521 82488.328 82488.328 1373.9675 1373.9675 Loop time of 24.0964 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.500 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 | 23.648 | 23.648 | 23.648 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17433 | 0.17433 | 0.17433 | 0.0 | 0.72 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2152 | 0.2152 | 0.2152 | 0.0 | 0.89 Other | | 0.05885 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 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: 1.76407e+06 ave 1.76407e+06 max 1.76407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764074 Ave neighs/atom = 882.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392113596919, Press = -0.148636592669912 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -6856.142 -6856.142 -6926.6376 -6926.6376 272.82521 272.82521 82488.328 82488.328 1373.9675 1373.9675 79000 -6852.1931 -6852.1931 -6923.0862 -6923.0862 274.36355 274.36355 82617.573 82617.573 49.661366 49.661366 Loop time of 23.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 3.614 ns/day, 6.640 hours/ns, 41.832 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 | 23.559 | 23.559 | 23.559 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18313 | 0.18313 | 0.18313 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14446 | 0.14446 | 0.14446 | 0.0 | 0.60 Other | | 0.01839 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 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: 1.76626e+06 ave 1.76626e+06 max 1.76626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1766256 Ave neighs/atom = 883.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43274086757, Press = -0.094351726179708 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -6852.1931 -6852.1931 -6923.0862 -6923.0862 274.36355 274.36355 82617.573 82617.573 49.661366 49.661366 80000 -6857.7144 -6857.7144 -6926.0372 -6926.0372 264.41644 264.41644 82668.224 82668.224 -934.98163 -934.98163 Loop time of 24.4307 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.786 hours/ns, 40.932 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 | 24.109 | 24.109 | 24.109 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16582 | 0.16582 | 0.16582 | 0.0 | 0.68 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11568 | 0.11568 | 0.11568 | 0.0 | 0.47 Other | | 0.03981 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12665 ave 12665 max 12665 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: 1.763e+06 ave 1.763e+06 max 1.763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762998 Ave neighs/atom = 881.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440812759701, Press = -0.470031673638579 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -6857.7144 -6857.7144 -6926.0372 -6926.0372 264.41644 264.41644 82668.224 82668.224 -934.98163 -934.98163 81000 -6855.7714 -6855.7714 -6926.9878 -6926.9878 275.61472 275.61472 82569.537 82569.537 329.16568 329.16568 Loop time of 23.9134 on 1 procs for 1000 steps with 2000 atoms Performance: 3.613 ns/day, 6.643 hours/ns, 41.818 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 | 23.527 | 23.527 | 23.527 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.185 | 0.185 | 0.185 | 0.0 | 0.77 Other | | 0.03875 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12638 ave 12638 max 12638 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: 1.76251e+06 ave 1.76251e+06 max 1.76251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762510 Ave neighs/atom = 881.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420404503712, Press = 0.0766951928882783 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -6855.7714 -6855.7714 -6926.9878 -6926.9878 275.61472 275.61472 82569.537 82569.537 329.16568 329.16568 82000 -6858.5597 -6858.5597 -6927.4627 -6927.4627 266.66137 266.66137 82605.563 82605.563 -219.00048 -219.00048 Loop time of 23.8627 on 1 procs for 1000 steps with 2000 atoms Performance: 3.621 ns/day, 6.629 hours/ns, 41.906 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 | 23.406 | 23.406 | 23.406 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26181 | 0.26181 | 0.26181 | 0.0 | 1.10 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11571 | 0.11571 | 0.11571 | 0.0 | 0.48 Other | | 0.07871 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12697 ave 12697 max 12697 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: 1.76452e+06 ave 1.76452e+06 max 1.76452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764516 Ave neighs/atom = 882.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399299686649, Press = -0.167769330827988 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -6858.5597 -6858.5597 -6927.4627 -6927.4627 266.66137 266.66137 82605.563 82605.563 -219.00048 -219.00048 83000 -6855.5994 -6855.5994 -6928.3304 -6928.3304 281.47651 281.47651 82658.083 82658.083 -937.91727 -937.91727 Loop time of 23.7655 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.602 hours/ns, 42.078 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 | 23.307 | 23.307 | 23.307 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22438 | 0.22438 | 0.22438 | 0.0 | 0.94 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.19482 | 0.19482 | 0.19482 | 0.0 | 0.82 Other | | 0.039 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 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: 1.76391e+06 ave 1.76391e+06 max 1.76391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763914 Ave neighs/atom = 881.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390070710734, Press = -0.468025744480659 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -6855.5994 -6855.5994 -6928.3304 -6928.3304 281.47651 281.47651 82658.083 82658.083 -937.91727 -937.91727 84000 -6856.0706 -6856.0706 -6925.4617 -6925.4617 268.55069 268.55069 82517.883 82517.883 1100.3177 1100.3177 Loop time of 22.3779 on 1 procs for 1000 steps with 2000 atoms Performance: 3.861 ns/day, 6.216 hours/ns, 44.687 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.963 | 21.963 | 21.963 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23526 | 0.23526 | 0.23526 | 0.0 | 1.05 Other | | 0.03808 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12645 ave 12645 max 12645 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: 1.76276e+06 ave 1.76276e+06 max 1.76276e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762760 Ave neighs/atom = 881.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415536364163, Press = 0.041830820318758 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -6856.0706 -6856.0706 -6925.4617 -6925.4617 268.55069 268.55069 82517.883 82517.883 1100.3177 1100.3177 85000 -6855.3415 -6855.3415 -6927.6277 -6927.6277 279.75531 279.75531 82597.557 82597.557 -149.48714 -149.48714 Loop time of 22.2817 on 1 procs for 1000 steps with 2000 atoms Performance: 3.878 ns/day, 6.189 hours/ns, 44.880 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 | 21.997 | 21.997 | 21.997 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15651 | 0.15651 | 0.15651 | 0.0 | 0.70 Other | | 0.01979 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 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: 1.76525e+06 ave 1.76525e+06 max 1.76525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765248 Ave neighs/atom = 882.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42428435898, Press = -0.20121845736831 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -6855.3415 -6855.3415 -6927.6277 -6927.6277 279.75531 279.75531 82597.557 82597.557 -149.48714 -149.48714 86000 -6859.9868 -6859.9868 -6927.6882 -6927.6882 262.01138 262.01138 82623.787 82623.787 -491.22498 -491.22498 Loop time of 19.9919 on 1 procs for 1000 steps with 2000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.020 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.656 | 19.656 | 19.656 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1623 | 0.1623 | 0.1623 | 0.0 | 0.81 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.58 Other | | 0.05874 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 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: 1.76398e+06 ave 1.76398e+06 max 1.76398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763980 Ave neighs/atom = 881.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.427292270114, Press = -0.0451954259863526 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -6859.9868 -6859.9868 -6927.6882 -6927.6882 262.01138 262.01138 82623.787 82623.787 -491.22498 -491.22498 87000 -6855.7329 -6855.7329 -6927.3438 -6927.3438 277.14189 277.14189 82615.028 82615.028 -318.04274 -318.04274 Loop time of 20.6555 on 1 procs for 1000 steps with 2000 atoms Performance: 4.183 ns/day, 5.738 hours/ns, 48.413 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.278 | 20.278 | 20.278 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17338 | 0.17338 | 0.17338 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16541 | 0.16541 | 0.16541 | 0.0 | 0.80 Other | | 0.03879 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 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: 1.76361e+06 ave 1.76361e+06 max 1.76361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763614 Ave neighs/atom = 881.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400071585277, Press = -0.342808854968361 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -6855.7329 -6855.7329 -6927.3438 -6927.3438 277.14189 277.14189 82615.028 82615.028 -318.04274 -318.04274 88000 -6856.987 -6856.987 -6929.4766 -6929.4766 280.54226 280.54226 82529.023 82529.023 524.10429 524.10429 Loop time of 19.0428 on 1 procs for 1000 steps with 2000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.513 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.81 Other | | 0.01883 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12688 ave 12688 max 12688 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: 1.76362e+06 ave 1.76362e+06 max 1.76362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763620 Ave neighs/atom = 881.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377506516191, Press = 0.0651926084504036 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -6856.987 -6856.987 -6929.4766 -6929.4766 280.54226 280.54226 82529.023 82529.023 524.10429 524.10429 89000 -6858.1041 -6858.1041 -6927.365 -6927.365 268.04701 268.04701 82613.911 82613.911 -353.08725 -353.08725 Loop time of 20.0085 on 1 procs for 1000 steps with 2000 atoms Performance: 4.318 ns/day, 5.558 hours/ns, 49.979 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.709 | 19.709 | 19.709 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083884 | 0.083884 | 0.083884 | 0.0 | 0.42 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17662 | 0.17662 | 0.17662 | 0.0 | 0.88 Other | | 0.03903 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12692 ave 12692 max 12692 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: 1.76492e+06 ave 1.76492e+06 max 1.76492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764922 Ave neighs/atom = 882.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382472320514, Press = -0.0471920744173809 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -6858.1041 -6858.1041 -6927.365 -6927.365 268.04701 268.04701 82613.911 82613.911 -353.08725 -353.08725 90000 -6856.7468 -6856.7468 -6926.7112 -6926.7112 270.76949 270.76949 82553.923 82553.923 488.75568 488.75568 Loop time of 17.7723 on 1 procs for 1000 steps with 2000 atoms Performance: 4.861 ns/day, 4.937 hours/ns, 56.267 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 | 17.463 | 17.463 | 17.463 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15676 | 0.15676 | 0.15676 | 0.0 | 0.88 Other | | 0.02891 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12660 ave 12660 max 12660 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: 1.76389e+06 ave 1.76389e+06 max 1.76389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763894 Ave neighs/atom = 881.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365012244029, Press = -0.100643104281551 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -6856.7468 -6856.7468 -6926.7112 -6926.7112 270.76949 270.76949 82553.923 82553.923 488.75568 488.75568 91000 -6857.5999 -6857.5999 -6927.2634 -6927.2634 269.60515 269.60515 82685.983 82685.983 -1298.7262 -1298.7262 Loop time of 19.4323 on 1 procs for 1000 steps with 2000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.461 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.115 | 19.115 | 19.115 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17407 | 0.17407 | 0.17407 | 0.0 | 0.90 Other | | 0.0403 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12659 ave 12659 max 12659 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: 1.76445e+06 ave 1.76445e+06 max 1.76445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764448 Ave neighs/atom = 882.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374627923451, Press = -0.245598719597134 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -6857.5999 -6857.5999 -6927.2634 -6927.2634 269.60515 269.60515 82685.983 82685.983 -1298.7262 -1298.7262 92000 -6854.435 -6854.435 -6925.5673 -6925.5673 275.2896 275.2896 82503.309 82503.309 1316.0898 1316.0898 Loop time of 17.0225 on 1 procs for 1000 steps with 2000 atoms Performance: 5.076 ns/day, 4.728 hours/ns, 58.746 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 | 16.724 | 16.724 | 16.724 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11627 | 0.11627 | 0.11627 | 0.0 | 0.68 Other | | 0.03928 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12653 ave 12653 max 12653 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: 1.76228e+06 ave 1.76228e+06 max 1.76228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762284 Ave neighs/atom = 881.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384823186452, Press = -0.125147099952325 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -6854.435 -6854.435 -6925.5673 -6925.5673 275.2896 275.2896 82503.309 82503.309 1316.0898 1316.0898 93000 -6858.2399 -6858.2399 -6928.7467 -6928.7467 272.86847 272.86847 82598.681 82598.681 -209.55043 -209.55043 Loop time of 15.5805 on 1 procs for 1000 steps with 2000 atoms Performance: 5.545 ns/day, 4.328 hours/ns, 64.183 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 | 15.362 | 15.362 | 15.362 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084378 | 0.084378 | 0.084378 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.095077 | 0.095077 | 0.095077 | 0.0 | 0.61 Other | | 0.03857 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 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: 1.76541e+06 ave 1.76541e+06 max 1.76541e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765406 Ave neighs/atom = 882.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380912089258, Press = -0.123082233258045 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -6858.2399 -6858.2399 -6928.7467 -6928.7467 272.86847 272.86847 82598.681 82598.681 -209.55043 -209.55043 94000 -6853.9998 -6853.9998 -6925.9618 -6925.9618 278.50026 278.50026 82596.265 82596.265 26.154666 26.154666 Loop time of 17.3002 on 1 procs for 1000 steps with 2000 atoms Performance: 4.994 ns/day, 4.806 hours/ns, 57.803 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.981 | 16.981 | 16.981 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.95 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13633 | 0.13633 | 0.13633 | 0.0 | 0.79 Other | | 0.01877 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12626 ave 12626 max 12626 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: 1.76393e+06 ave 1.76393e+06 max 1.76393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763930 Ave neighs/atom = 881.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378298036485, Press = -0.145971407545187 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -6853.9998 -6853.9998 -6925.9618 -6925.9618 278.50026 278.50026 82596.265 82596.265 26.154666 26.154666 95000 -6857.6363 -6857.6363 -6928.0897 -6928.0897 272.66192 272.66192 82667.13 82667.13 -1098.1115 -1098.1115 Loop time of 16.0719 on 1 procs for 1000 steps with 2000 atoms Performance: 5.376 ns/day, 4.464 hours/ns, 62.221 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 | 15.836 | 15.836 | 15.836 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.094478 | 0.094478 | 0.094478 | 0.0 | 0.59 Other | | 0.0199 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 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: 1.76406e+06 ave 1.76406e+06 max 1.76406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764058 Ave neighs/atom = 882.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389276885615, Press = -0.271748400010742 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -6857.6363 -6857.6363 -6928.0897 -6928.0897 272.66192 272.66192 82667.13 82667.13 -1098.1115 -1098.1115 96000 -6856.6374 -6856.6374 -6926.3099 -6926.3099 269.63996 269.63996 82561.103 82561.103 534.30743 534.30743 Loop time of 16.4401 on 1 procs for 1000 steps with 2000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.827 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.141 | 16.141 | 16.141 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.65 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.93 Other | | 0.0383 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 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: 1.7624e+06 ave 1.7624e+06 max 1.7624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762404 Ave neighs/atom = 881.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361923439841, Press = 0.0621975406118835 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -6856.6374 -6856.6374 -6926.3099 -6926.3099 269.63996 269.63996 82561.103 82561.103 534.30743 534.30743 97000 -6857.0723 -6857.0723 -6926.3476 -6926.3476 268.10246 268.10246 82634.992 82634.992 -549.89305 -549.89305 Loop time of 17.3755 on 1 procs for 1000 steps with 2000 atoms Performance: 4.973 ns/day, 4.827 hours/ns, 57.552 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.108 | 17.108 | 17.108 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10372 | 0.10372 | 0.10372 | 0.0 | 0.60 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12466 | 0.12466 | 0.12466 | 0.0 | 0.72 Other | | 0.03898 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 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: 1.76413e+06 ave 1.76413e+06 max 1.76413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764126 Ave neighs/atom = 882.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361153693897, Press = -0.197520428812092 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -6857.0723 -6857.0723 -6926.3476 -6926.3476 268.10246 268.10246 82634.992 82634.992 -549.89305 -549.89305 98000 -6854.6994 -6854.6994 -6925.4655 -6925.4655 273.87226 273.87226 82574.539 82574.539 358.2196 358.2196 Loop time of 15.6756 on 1 procs for 1000 steps with 2000 atoms Performance: 5.512 ns/day, 4.354 hours/ns, 63.794 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.67 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.64 Other | | 0.01943 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12670 ave 12670 max 12670 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: 1.76312e+06 ave 1.76312e+06 max 1.76312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763120 Ave neighs/atom = 881.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361619495005, Press = 0.0997538213247155 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -6854.6994 -6854.6994 -6925.4655 -6925.4655 273.87226 273.87226 82574.539 82574.539 358.2196 358.2196 99000 -6858.5737 -6858.5737 -6927.1929 -6927.1929 265.56342 265.56342 82596.932 82596.932 -70.469775 -70.469775 Loop time of 16.3043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.334 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.057 | 16.057 | 16.057 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093943 | 0.093943 | 0.093943 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.82 Other | | 0.01944 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12677 ave 12677 max 12677 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: 1.76405e+06 ave 1.76405e+06 max 1.76405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764054 Ave neighs/atom = 882.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375256892141, Press = -0.367350530228684 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -6858.5737 -6858.5737 -6927.1929 -6927.1929 265.56342 265.56342 82596.932 82596.932 -70.469775 -70.469775 100000 -6854.6528 -6854.6528 -6925.966 -6925.966 275.9895 275.9895 82540.246 82540.246 792.04197 792.04197 Loop time of 14.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 5.877 ns/day, 4.083 hours/ns, 68.025 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.42 | 14.42 | 14.42 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12472 | 0.12472 | 0.12472 | 0.0 | 0.85 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.79 Other | | 0.03901 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12645 ave 12645 max 12645 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: 1.76358e+06 ave 1.76358e+06 max 1.76358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763576 Ave neighs/atom = 881.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362649412997, Press = 0.118289075869266 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -6854.6528 -6854.6528 -6925.966 -6925.966 275.9895 275.9895 82540.246 82540.246 792.04197 792.04197 101000 -6854.942 -6854.942 -6926.1923 -6926.1923 275.74575 275.74575 82650.973 82650.973 -717.59544 -717.59544 Loop time of 15.65 on 1 procs for 1000 steps with 2000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.898 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.427 | 15.427 | 15.427 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085886 | 0.085886 | 0.085886 | 0.0 | 0.55 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.75 Other | | 0.01951 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 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: 1.76523e+06 ave 1.76523e+06 max 1.76523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1765230 Ave neighs/atom = 882.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361058611398, Press = -0.184366530487819 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -6854.942 -6854.942 -6926.1923 -6926.1923 275.74575 275.74575 82650.973 82650.973 -717.59544 -717.59544 102000 -6857.3057 -6857.3057 -6927.8075 -6927.8075 272.84942 272.84942 82559.314 82559.314 359.59755 359.59755 Loop time of 14.9791 on 1 procs for 1000 steps with 2000 atoms Performance: 5.768 ns/day, 4.161 hours/ns, 66.760 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083728 | 0.083728 | 0.083728 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.75 Other | | 0.02023 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 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: 1.7626e+06 ave 1.7626e+06 max 1.7626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762602 Ave neighs/atom = 881.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355452322082, Press = -0.0964188811599409 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -6857.3057 -6857.3057 -6927.8075 -6927.8075 272.84942 272.84942 82559.314 82559.314 359.59755 359.59755 103000 -6854.846 -6854.846 -6928.2129 -6928.2129 283.93763 283.93763 82638.178 82638.178 -676.73183 -676.73183 Loop time of 14.7408 on 1 procs for 1000 steps with 2000 atoms Performance: 5.861 ns/day, 4.095 hours/ns, 67.839 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.505 | 14.505 | 14.505 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.75 Other | | 0.01911 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12684 ave 12684 max 12684 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: 1.76417e+06 ave 1.76417e+06 max 1.76417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1764166 Ave neighs/atom = 882.083 Neighbor list builds = 0 Dangerous builds = 0 82594.6477697695 LAMMPS calculation completed