LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52422 3.52422 3.52422 Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -17835.99 0 -17663.781 4202.3161 43771.272 1000 361.0577 -17660.69 0 -17474.055 -599.19788 44435.439 Loop time of 9.24139 on 1 procs for 1000 steps with 4000 atoms Performance: 9.349 ns/day, 2.567 hours/ns, 108.209 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9769 | 8.9769 | 8.9769 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038651 | 0.038651 | 0.038651 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19454 | 0.19454 | 0.19454 | 0.0 | 2.11 Other | | 0.03129 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202688 ave 202688 max 202688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202688 Ave neighs/atom = 50.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 361.0577 -17660.69 0 -17474.055 -599.19788 44435.439 2000 340.08465 -17665.336 0 -17489.543 139.507 44401.129 Loop time of 7.05719 on 1 procs for 1000 steps with 4000 atoms Performance: 12.243 ns/day, 1.960 hours/ns, 141.699 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8101 | 6.8101 | 6.8101 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039095 | 0.039095 | 0.039095 | 0.0 | 0.55 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17975 | 0.17975 | 0.17975 | 0.0 | 2.55 Other | | 0.02824 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204756 ave 204756 max 204756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204756 Ave neighs/atom = 51.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 340.08465 -17665.336 0 -17489.543 139.507 44401.129 3000 337.07588 -17657.339 0 -17483.1 -383.34991 44427.256 Loop time of 7.04801 on 1 procs for 1000 steps with 4000 atoms Performance: 12.259 ns/day, 1.958 hours/ns, 141.884 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7733 | 6.7733 | 6.7733 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023845 | 0.023845 | 0.023845 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22013 | 0.22013 | 0.22013 | 0.0 | 3.12 Other | | 0.03075 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204685 ave 204685 max 204685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204685 Ave neighs/atom = 51.1713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 337.07588 -17657.339 0 -17483.1 -383.34991 44427.256 4000 338.15339 -17661.442 0 -17486.647 -1933.1025 44459.201 Loop time of 5.89795 on 1 procs for 1000 steps with 4000 atoms Performance: 14.649 ns/day, 1.638 hours/ns, 169.550 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7141 | 5.7141 | 5.7141 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029279 | 0.029279 | 0.029279 | 0.0 | 0.50 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13801 | 0.13801 | 0.13801 | 0.0 | 2.34 Other | | 0.01659 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204682 ave 204682 max 204682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204682 Ave neighs/atom = 51.1705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 338.15339 -17661.442 0 -17486.647 -1933.1025 44459.201 5000 329.99087 -17656.28 0 -17485.704 -1362.7802 44455.212 Loop time of 5.2143 on 1 procs for 1000 steps with 4000 atoms Performance: 16.570 ns/day, 1.448 hours/ns, 191.780 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0496 | 5.0496 | 5.0496 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12244 | 0.12244 | 0.12244 | 0.0 | 2.35 Other | | 0.01781 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204471 ave 204471 max 204471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204471 Ave neighs/atom = 51.1178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.72589490393, Press = -350.288643439114 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 329.99087 -17656.28 0 -17485.704 -1362.7802 44455.212 6000 327.7869 -17654.603 0 -17485.167 -2009.0921 44475.108 Loop time of 5.18858 on 1 procs for 1000 steps with 4000 atoms Performance: 16.652 ns/day, 1.441 hours/ns, 192.731 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0219 | 5.0219 | 5.0219 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024337 | 0.024337 | 0.024337 | 0.0 | 0.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12585 | 0.12585 | 0.12585 | 0.0 | 2.43 Other | | 0.01642 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204654 ave 204654 max 204654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204654 Ave neighs/atom = 51.1635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.611596396055, Press = 48.5464353286612 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 327.7869 -17654.603 0 -17485.167 -2009.0921 44475.108 7000 331.63561 -17659.102 0 -17487.676 -168.27355 44421.911 Loop time of 6.33252 on 1 procs for 1000 steps with 4000 atoms Performance: 13.644 ns/day, 1.759 hours/ns, 157.915 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1312 | 6.1312 | 6.1312 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028842 | 0.028842 | 0.028842 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15553 | 0.15553 | 0.15553 | 0.0 | 2.46 Other | | 0.0169 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204762 ave 204762 max 204762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204762 Ave neighs/atom = 51.1905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171193843433, Press = 15.7372684161363 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 331.63561 -17659.102 0 -17487.676 -168.27355 44421.911 8000 336.33059 -17657.823 0 -17483.97 -429.70141 44432.964 Loop time of 7.19222 on 1 procs for 1000 steps with 4000 atoms Performance: 12.013 ns/day, 1.998 hours/ns, 139.039 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9858 | 6.9858 | 6.9858 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037223 | 0.037223 | 0.037223 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 2.10 Other | | 0.01818 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204780 ave 204780 max 204780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204780 Ave neighs/atom = 51.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9906771472375928, Press = -7.8026990732027 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 256.37966 -17702.97 0 -17570.445 -818.60873 44293.511 9000 263.2029 -17704.618 0 -17568.565 -344.73628 44277.856 Loop time of 5.93042 on 1 procs for 1000 steps with 4000 atoms Performance: 14.569 ns/day, 1.647 hours/ns, 168.622 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7082 | 5.7082 | 5.7082 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055752 | 0.055752 | 0.055752 | 0.0 | 0.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13844 | 0.13844 | 0.13844 | 0.0 | 2.33 Other | | 0.02795 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204964 ave 204964 max 204964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204964 Ave neighs/atom = 51.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96829995385, Press = -9.48711087985538 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 263.2029 -17704.618 0 -17568.565 -344.73628 44277.856 10000 254.67709 -17706.238 0 -17574.593 -1011.2827 44286.385 Loop time of 6.51265 on 1 procs for 1000 steps with 4000 atoms Performance: 13.266 ns/day, 1.809 hours/ns, 153.547 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2582 | 6.2582 | 6.2582 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04548 | 0.04548 | 0.04548 | 0.0 | 0.70 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19252 | 0.19252 | 0.19252 | 0.0 | 2.96 Other | | 0.01644 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204966 ave 204966 max 204966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204966 Ave neighs/atom = 51.2415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071772134975, Press = -12.0574579898436 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 254.67709 -17706.238 0 -17574.593 -1011.2827 44286.385 11000 250.90921 -17699.918 0 -17570.22 -1610.4581 44314.989 Loop time of 5.85547 on 1 procs for 1000 steps with 4000 atoms Performance: 14.755 ns/day, 1.627 hours/ns, 170.781 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6835 | 5.6835 | 5.6835 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024806 | 0.024806 | 0.024806 | 0.0 | 0.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 2.24 Other | | 0.01625 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204901 ave 204901 max 204901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204901 Ave neighs/atom = 51.2253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169673316997, Press = -4.5802148784444 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 250.90921 -17699.918 0 -17570.22 -1610.4581 44314.989 12000 253.79244 -17702.296 0 -17571.108 872.59845 44252.184 Loop time of 6.24915 on 1 procs for 1000 steps with 4000 atoms Performance: 13.826 ns/day, 1.736 hours/ns, 160.022 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0337 | 6.0337 | 6.0337 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032173 | 0.032173 | 0.032173 | 0.0 | 0.51 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16335 | 0.16335 | 0.16335 | 0.0 | 2.61 Other | | 0.01989 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204994 ave 204994 max 204994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204994 Ave neighs/atom = 51.2485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106208534985, Press = 3.49870064547993 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 253.79244 -17702.296 0 -17571.108 872.59845 44252.184 13000 249.84874 -17705.097 0 -17575.947 2243.4052 44213.884 Loop time of 5.35598 on 1 procs for 1000 steps with 4000 atoms Performance: 16.132 ns/day, 1.488 hours/ns, 186.707 timesteps/s 94.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1715 | 5.1715 | 5.1715 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025139 | 0.025139 | 0.025139 | 0.0 | 0.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14341 | 0.14341 | 0.14341 | 0.0 | 2.68 Other | | 0.01588 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204931 ave 204931 max 204931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204931 Ave neighs/atom = 51.2328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.049950408944, Press = -2.22030336014775 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 249.84874 -17705.097 0 -17575.947 2243.4052 44213.884 14000 255.09752 -17702.496 0 -17570.634 139.23693 44270.36 Loop time of 5.02986 on 1 procs for 1000 steps with 4000 atoms Performance: 17.177 ns/day, 1.397 hours/ns, 198.813 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8628 | 4.8628 | 4.8628 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024432 | 0.024432 | 0.024432 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1266 | 0.1266 | 0.1266 | 0.0 | 2.52 Other | | 0.01603 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205044 ave 205044 max 205044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205044 Ave neighs/atom = 51.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934963787043, Press = -7.31781388624425 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 255.09752 -17702.496 0 -17570.634 139.23693 44270.36 15000 249.23994 -17701.222 0 -17572.387 -817.53726 44293.709 Loop time of 6.05627 on 1 procs for 1000 steps with 4000 atoms Performance: 14.266 ns/day, 1.682 hours/ns, 165.118 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8792 | 5.8792 | 5.8792 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025153 | 0.025153 | 0.025153 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13648 | 0.13648 | 0.13648 | 0.0 | 2.25 Other | | 0.01546 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205013 ave 205013 max 205013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205013 Ave neighs/atom = 51.2533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.876200549728, Press = -3.97587908182219 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 249.23994 -17701.222 0 -17572.387 -817.53726 44293.709 16000 254.86317 -17702.814 0 -17571.073 -961.48405 44292.628 Loop time of 7.50526 on 1 procs for 1000 steps with 4000 atoms Performance: 11.512 ns/day, 2.085 hours/ns, 133.240 timesteps/s 65.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2904 | 7.2904 | 7.2904 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039945 | 0.039945 | 0.039945 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14164 | 0.14164 | 0.14164 | 0.0 | 1.89 Other | | 0.03331 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204958 ave 204958 max 204958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204958 Ave neighs/atom = 51.2395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872559964415, Press = -0.850984098085673 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 254.86317 -17702.814 0 -17571.073 -961.48405 44292.628 17000 262.62681 -17704.147 0 -17568.392 1147.3166 44244.595 Loop time of 6.24543 on 1 procs for 1000 steps with 4000 atoms Performance: 13.834 ns/day, 1.735 hours/ns, 160.117 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.019 | 6.019 | 6.019 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 0.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16204 | 0.16204 | 0.16204 | 0.0 | 2.59 Other | | 0.02613 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204955 ave 204955 max 204955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204955 Ave neighs/atom = 51.2388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.045402444269, Press = -2.43979041260666 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 262.62681 -17704.147 0 -17568.392 1147.3166 44244.595 18000 259.51689 -17705.606 0 -17571.459 2246.9669 44214.805 Loop time of 5.55328 on 1 procs for 1000 steps with 4000 atoms Performance: 15.558 ns/day, 1.543 hours/ns, 180.074 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3928 | 5.3928 | 5.3928 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1201 | 0.1201 | 0.1201 | 0.0 | 2.16 Other | | 0.01595 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204919 ave 204919 max 204919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204919 Ave neighs/atom = 51.2298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.086762747891, Press = -8.59418316506157 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 259.51689 -17705.606 0 -17571.459 2246.9669 44214.805 19000 254.17159 -17701.458 0 -17570.074 -1227.0461 44306.622 Loop time of 6.27087 on 1 procs for 1000 steps with 4000 atoms Performance: 13.778 ns/day, 1.742 hours/ns, 159.468 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1022 | 6.1022 | 6.1022 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039096 | 0.039096 | 0.039096 | 0.0 | 0.62 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11427 | 0.11427 | 0.11427 | 0.0 | 1.82 Other | | 0.01526 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205050 ave 205050 max 205050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205050 Ave neighs/atom = 51.2625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.093681520074, Press = -5.27103232156854 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 254.17159 -17701.458 0 -17570.074 -1227.0461 44306.622 20000 248.70395 -17702.989 0 -17574.431 -1112.0728 44295.701 Loop time of 6.00954 on 1 procs for 1000 steps with 4000 atoms Performance: 14.377 ns/day, 1.669 hours/ns, 166.402 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8354 | 5.8354 | 5.8354 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024374 | 0.024374 | 0.024374 | 0.0 | 0.41 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 2.03 Other | | 0.02757 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205022 ave 205022 max 205022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205022 Ave neighs/atom = 51.2555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.104419446877, Press = -2.21397600775918 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 248.70395 -17702.989 0 -17574.431 -1112.0728 44295.701 21000 256.97796 -17702.704 0 -17569.869 248.03469 44267.849 Loop time of 4.96072 on 1 procs for 1000 steps with 4000 atoms Performance: 17.417 ns/day, 1.378 hours/ns, 201.584 timesteps/s 94.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7923 | 4.7923 | 4.7923 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023526 | 0.023526 | 0.023526 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11733 | 0.11733 | 0.11733 | 0.0 | 2.37 Other | | 0.02758 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204945 ave 204945 max 204945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204945 Ave neighs/atom = 51.2362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.10207060858, Press = 0.484912662103835 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 256.97796 -17702.704 0 -17569.869 248.03469 44267.849 22000 248.20551 -17703.697 0 -17575.396 1744.5564 44230.509 Loop time of 5.32268 on 1 procs for 1000 steps with 4000 atoms Performance: 16.232 ns/day, 1.479 hours/ns, 187.875 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1587 | 5.1587 | 5.1587 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023686 | 0.023686 | 0.023686 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12479 | 0.12479 | 0.12479 | 0.0 | 2.34 Other | | 0.01551 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204900 ave 204900 max 204900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204900 Ave neighs/atom = 51.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066342154104, Press = -1.24525660076426 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 248.20551 -17703.697 0 -17575.396 1744.5564 44230.509 23000 254.56962 -17702.06 0 -17570.471 870.9755 44256.356 Loop time of 5.64399 on 1 procs for 1000 steps with 4000 atoms Performance: 15.308 ns/day, 1.568 hours/ns, 177.179 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4603 | 5.4603 | 5.4603 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032074 | 0.032074 | 0.032074 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1356 | 0.1356 | 0.1356 | 0.0 | 2.40 Other | | 0.01601 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204983 ave 204983 max 204983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204983 Ave neighs/atom = 51.2458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007574330147, Press = -3.49261403483761 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 254.56962 -17702.06 0 -17570.471 870.9755 44256.356 24000 250.65868 -17701.22 0 -17571.652 -426.44857 44284.906 Loop time of 7.40142 on 1 procs for 1000 steps with 4000 atoms Performance: 11.673 ns/day, 2.056 hours/ns, 135.109 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1614 | 7.1614 | 7.1614 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024389 | 0.024389 | 0.024389 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19979 | 0.19979 | 0.19979 | 0.0 | 2.70 Other | | 0.01587 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204811 ave 204811 max 204811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204811 Ave neighs/atom = 51.2028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001012819182, Press = -3.14958311564945 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 250.65868 -17701.22 0 -17571.652 -426.44857 44284.906 25000 254.53032 -17703.011 0 -17571.441 -1667.2623 44307.424 Loop time of 6.3442 on 1 procs for 1000 steps with 4000 atoms Performance: 13.619 ns/day, 1.762 hours/ns, 157.624 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1478 | 6.1478 | 6.1478 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024457 | 0.024457 | 0.024457 | 0.0 | 0.39 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15474 | 0.15474 | 0.15474 | 0.0 | 2.44 Other | | 0.0172 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204983 ave 204983 max 204983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204983 Ave neighs/atom = 51.2458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047394710066, Press = -2.28123277402862 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 254.53032 -17703.011 0 -17571.441 -1667.2623 44307.424 26000 253.98875 -17699.176 0 -17567.886 -528.12278 44293.082 Loop time of 6.11389 on 1 procs for 1000 steps with 4000 atoms Performance: 14.132 ns/day, 1.698 hours/ns, 163.562 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9293 | 5.9293 | 5.9293 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024348 | 0.024348 | 0.024348 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14425 | 0.14425 | 0.14425 | 0.0 | 2.36 Other | | 0.01595 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204931 ave 204931 max 204931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204931 Ave neighs/atom = 51.2328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.091620783014, Press = -0.420689857304236 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 253.98875 -17699.176 0 -17567.886 -528.12278 44293.082 27000 257.08863 -17703.095 0 -17570.203 527.94891 44261.096 Loop time of 5.29075 on 1 procs for 1000 steps with 4000 atoms Performance: 16.330 ns/day, 1.470 hours/ns, 189.009 timesteps/s 87.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1227 | 5.1227 | 5.1227 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023109 | 0.023109 | 0.023109 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12952 | 0.12952 | 0.12952 | 0.0 | 2.45 Other | | 0.01537 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204932 ave 204932 max 204932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204932 Ave neighs/atom = 51.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.131934284677, Press = -0.852579633927495 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 257.08863 -17703.095 0 -17570.203 527.94891 44261.096 28000 252.33217 -17700.637 0 -17570.203 1661.8471 44242.617 Loop time of 5.40626 on 1 procs for 1000 steps with 4000 atoms Performance: 15.981 ns/day, 1.502 hours/ns, 184.971 timesteps/s 85.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2227 | 5.2227 | 5.2227 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.72 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12955 | 0.12955 | 0.12955 | 0.0 | 2.40 Other | | 0.01528 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204962 ave 204962 max 204962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204962 Ave neighs/atom = 51.2405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.093901537555, Press = -1.21431381885677 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.33217 -17700.637 0 -17570.203 1661.8471 44242.617 29000 256.03733 -17703.289 0 -17570.94 -120.24592 44273.081 Loop time of 4.4856 on 1 procs for 1000 steps with 4000 atoms Performance: 19.262 ns/day, 1.246 hours/ns, 222.935 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3387 | 4.3387 | 4.3387 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.49 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11 | 0.11 | 0.11 | 0.0 | 2.45 Other | | 0.01486 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204836 ave 204836 max 204836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204836 Ave neighs/atom = 51.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.143579299746, Press = -3.07139656136779 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 256.03733 -17703.289 0 -17570.94 -120.24592 44273.081 30000 256.16979 -17702.193 0 -17569.776 -2220.4703 44326.651 Loop time of 4.51561 on 1 procs for 1000 steps with 4000 atoms Performance: 19.134 ns/day, 1.254 hours/ns, 221.454 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3691 | 4.3691 | 4.3691 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 0.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11004 | 0.11004 | 0.11004 | 0.0 | 2.44 Other | | 0.01497 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204958 ave 204958 max 204958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204958 Ave neighs/atom = 51.2395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.165879669351, Press = -3.28277201207635 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.1655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 334.14573 -17653.481 0 -17480.757 -330.24789 44441.64 31000 331.79391 -17658.35 0 -17486.842 -670.44201 44433.981 Loop time of 4.83515 on 1 procs for 1000 steps with 4000 atoms Performance: 17.869 ns/day, 1.343 hours/ns, 206.819 timesteps/s 96.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6762 | 4.6762 | 4.6762 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 2.51 Other | | 0.01505 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204670 ave 204670 max 204670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204670 Ave neighs/atom = 51.1675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152993002094, Press = -1.79188923231423 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 331.79391 -17658.35 0 -17486.842 -670.44201 44433.981 32000 339.38141 -17657.391 0 -17481.961 -459.60225 44435.806 Loop time of 4.51541 on 1 procs for 1000 steps with 4000 atoms Performance: 19.134 ns/day, 1.254 hours/ns, 221.464 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.372 | 4.372 | 4.372 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021126 | 0.021126 | 0.021126 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10781 | 0.10781 | 0.10781 | 0.0 | 2.39 Other | | 0.01449 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204761 ave 204761 max 204761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204761 Ave neighs/atom = 51.1902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.189140432483, Press = -0.785691917516266 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 339.38141 -17657.391 0 -17481.961 -459.60225 44435.806 33000 331.78771 -17656.931 0 -17485.426 -300.20306 44427.848 Loop time of 4.15293 on 1 procs for 1000 steps with 4000 atoms Performance: 20.805 ns/day, 1.154 hours/ns, 240.794 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0239 | 4.0239 | 4.0239 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.096494 | 0.096494 | 0.096494 | 0.0 | 2.32 Other | | 0.0139 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204656 ave 204656 max 204656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204656 Ave neighs/atom = 51.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.19531735721, Press = -1.61010862090449 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 331.78771 -17656.931 0 -17485.426 -300.20306 44427.848 34000 325.89923 -17659.902 0 -17491.441 -84.565204 44412.825 Loop time of 4.21826 on 1 procs for 1000 steps with 4000 atoms Performance: 20.482 ns/day, 1.172 hours/ns, 237.065 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0848 | 4.0848 | 4.0848 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019147 | 0.019147 | 0.019147 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1005 | 0.1005 | 0.1005 | 0.0 | 2.38 Other | | 0.01384 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204622 ave 204622 max 204622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204622 Ave neighs/atom = 51.1555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.14666014746, Press = -0.709476308608982 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 325.89923 -17659.902 0 -17491.441 -84.565204 44412.825 35000 327.69859 -17656.582 0 -17487.191 445.20937 44412.818 Loop time of 4.20734 on 1 procs for 1000 steps with 4000 atoms Performance: 20.536 ns/day, 1.169 hours/ns, 237.680 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0735 | 4.0735 | 4.0735 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 0.46 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10018 | 0.10018 | 0.10018 | 0.0 | 2.38 Other | | 0.01432 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204703 ave 204703 max 204703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204703 Ave neighs/atom = 51.1758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.149680281301, Press = -1.50351502998446 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 327.69859 -17656.582 0 -17487.191 445.20937 44412.818 36000 338.65923 -17657.109 0 -17482.052 -2877.9074 44488.602 Loop time of 4.70052 on 1 procs for 1000 steps with 4000 atoms Performance: 18.381 ns/day, 1.306 hours/ns, 212.743 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.53 | 4.53 | 4.53 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.46 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13398 | 0.13398 | 0.13398 | 0.0 | 2.85 Other | | 0.01485 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204781 ave 204781 max 204781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204781 Ave neighs/atom = 51.1953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137952945185, Press = -2.13957956952875 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 338.65923 -17657.109 0 -17482.052 -2877.9074 44488.602 37000 333.87618 -17659.687 0 -17487.102 -2111.5109 44467.292 Loop time of 4.549 on 1 procs for 1000 steps with 4000 atoms Performance: 18.993 ns/day, 1.264 hours/ns, 219.828 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4039 | 4.4039 | 4.4039 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10955 | 0.10955 | 0.10955 | 0.0 | 2.41 Other | | 0.01455 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204582 ave 204582 max 204582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204582 Ave neighs/atom = 51.1455 Neighbor list builds = 0 Dangerous builds = 0 44420.4576117848 ALL DONE Total wall time: 0:03:27 02 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 312.20395 -17665.094 0 -17503.712 -1823.1908 44436.497 38000 313.26926 -17668.794 0 -17506.862 241.55319 44377.771 Loop time of 4.4503 on 1 procs for 1000 steps with 4000 atoms Performance: 19.414 ns/day, 1.236 hours/ns, 224.704 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3064 | 4.3064 | 4.3064 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1086 | 0.1086 | 0.1086 | 0.0 | 2.44 Other | | 0.01464 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204780 ave 204780 max 204780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204780 Ave neighs/atom = 51.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388222662325, Press = -3.21556751893132 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 313.26926 -17668.794 0 -17506.862 241.55319 44377.771 39000 318.2529 -17667.173 0 -17502.664 2318.0619 44335.741 Loop time of 4.41051 on 1 procs for 1000 steps with 4000 atoms Performance: 19.590 ns/day, 1.225 hours/ns, 226.731 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2696 | 4.2696 | 4.2696 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10524 | 0.10524 | 0.10524 | 0.0 | 2.39 Other | | 0.01489 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204900 ave 204900 max 204900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204900 Ave neighs/atom = 51.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393725338624, Press = -1.68598494895663 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 318.2529 -17667.173 0 -17502.664 2318.0619 44335.741 40000 310.55776 -17670.794 0 -17510.263 1324.9568 44348.18 Loop time of 4.10266 on 1 procs for 1000 steps with 4000 atoms Performance: 21.060 ns/day, 1.140 hours/ns, 243.744 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9721 | 3.9721 | 3.9721 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019166 | 0.019166 | 0.019166 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09709 | 0.09709 | 0.09709 | 0.0 | 2.37 Other | | 0.0143 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204855 ave 204855 max 204855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204855 Ave neighs/atom = 51.2137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429633392247, Press = -0.644291383138011 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 310.55776 -17670.794 0 -17510.263 1324.9568 44348.18 41000 311.37518 -17671.737 0 -17510.784 368.19979 44365.862 Loop time of 4.07256 on 1 procs for 1000 steps with 4000 atoms Performance: 21.215 ns/day, 1.131 hours/ns, 245.546 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9417 | 3.9417 | 3.9417 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019241 | 0.019241 | 0.019241 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.097431 | 0.097431 | 0.097431 | 0.0 | 2.39 Other | | 0.01421 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204817 ave 204817 max 204817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204817 Ave neighs/atom = 51.2043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420855173898, Press = -0.561828846562728 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 311.37518 -17671.737 0 -17510.784 368.19979 44365.862 42000 313.91447 -17668.121 0 -17505.855 -265.05354 44391.185 Loop time of 4.0129 on 1 procs for 1000 steps with 4000 atoms Performance: 21.531 ns/day, 1.115 hours/ns, 249.196 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8851 | 3.8851 | 3.8851 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 0.46 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.095403 | 0.095403 | 0.095403 | 0.0 | 2.38 Other | | 0.01394 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204725 ave 204725 max 204725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204725 Ave neighs/atom = 51.1812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365717155661, Press = -0.381406701954839 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 313.91447 -17668.121 0 -17505.855 -265.05354 44391.185 43000 314.07509 -17673.122 0 -17510.773 -717.86944 44391.092 Loop time of 3.99338 on 1 procs for 1000 steps with 4000 atoms Performance: 21.636 ns/day, 1.109 hours/ns, 250.414 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8665 | 3.8665 | 3.8665 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 0.46 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.094459 | 0.094459 | 0.094459 | 0.0 | 2.37 Other | | 0.01405 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204811 ave 204811 max 204811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204811 Ave neighs/atom = 51.2028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.326172308107, Press = 0.284514506110603 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 314.07509 -17673.122 0 -17510.773 -717.86944 44391.092 44000 309.74202 -17665.483 0 -17505.374 -3094.8858 44463.89 Loop time of 3.96446 on 1 procs for 1000 steps with 4000 atoms Performance: 21.794 ns/day, 1.101 hours/ns, 252.241 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8404 | 3.8404 | 3.8404 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09227 | 0.09227 | 0.09227 | 0.0 | 2.33 Other | | 0.01376 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204790 ave 204790 max 204790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204790 Ave neighs/atom = 51.1975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.32479593849, Press = -0.278896571637559 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 309.74202 -17665.483 0 -17505.374 -3094.8858 44463.89 45000 313.55436 -17670.866 0 -17508.787 -3350.4159 44456.244 Loop time of 4.09156 on 1 procs for 1000 steps with 4000 atoms Performance: 21.117 ns/day, 1.137 hours/ns, 244.405 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9621 | 3.9621 | 3.9621 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.097087 | 0.097087 | 0.097087 | 0.0 | 2.37 Other | | 0.01364 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204750 ave 204750 max 204750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204750 Ave neighs/atom = 51.1875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324766107514, Press = -1.27604984920613 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 313.55436 -17670.866 0 -17508.787 -3350.4159 44456.244 46000 311.72228 -17670.029 0 -17508.896 -1613.9813 44415.825 Loop time of 4.19004 on 1 procs for 1000 steps with 4000 atoms Performance: 20.620 ns/day, 1.164 hours/ns, 238.661 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0575 | 4.0575 | 4.0575 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018998 | 0.018998 | 0.018998 | 0.0 | 0.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.099794 | 0.099794 | 0.099794 | 0.0 | 2.38 Other | | 0.01376 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204797 ave 204797 max 204797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204797 Ave neighs/atom = 51.1992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.323874968971, Press = -1.4187973999574 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 311.72228 -17670.029 0 -17508.896 -1613.9813 44415.825 47000 308.76036 -17670.043 0 -17510.441 -1177.9897 44409.489 Loop time of 4.34759 on 1 procs for 1000 steps with 4000 atoms Performance: 19.873 ns/day, 1.208 hours/ns, 230.013 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.206 | 4.206 | 4.206 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020939 | 0.020939 | 0.020939 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10605 | 0.10605 | 0.10605 | 0.0 | 2.44 Other | | 0.01459 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204659 ave 204659 max 204659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204659 Ave neighs/atom = 51.1647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.32430906681, Press = -1.75182979028259 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 308.76036 -17670.043 0 -17510.441 -1177.9897 44409.489 48000 314.65426 -17671.754 0 -17509.106 -8.3038797 44376.911 Loop time of 3.95352 on 1 procs for 1000 steps with 4000 atoms Performance: 21.854 ns/day, 1.098 hours/ns, 252.939 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8285 | 3.8285 | 3.8285 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018198 | 0.018198 | 0.018198 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092864 | 0.092864 | 0.092864 | 0.0 | 2.35 Other | | 0.0139 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204685 ave 204685 max 204685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204685 Ave neighs/atom = 51.1713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.252293044335, Press = -2.0213376517063 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 314.65426 -17671.754 0 -17509.106 -8.3038797 44376.911 49000 310.76796 -17666.518 0 -17505.879 1454.1661 44358.634 Loop time of 4.05926 on 1 procs for 1000 steps with 4000 atoms Performance: 21.285 ns/day, 1.128 hours/ns, 246.350 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9296 | 3.9296 | 3.9296 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 0.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.096164 | 0.096164 | 0.096164 | 0.0 | 2.37 Other | | 0.01456 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204764 ave 204764 max 204764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204764 Ave neighs/atom = 51.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.252319012172, Press = -1.28928110021032 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 310.76796 -17666.518 0 -17505.879 1454.1661 44358.634 50000 310.19082 -17665.253 0 -17504.912 304.77596 44387.514 Loop time of 3.96798 on 1 procs for 1000 steps with 4000 atoms Performance: 21.774 ns/day, 1.102 hours/ns, 252.017 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8412 | 3.8412 | 3.8412 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.094235 | 0.094235 | 0.094235 | 0.0 | 2.37 Other | | 0.01421 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204683 ave 204683 max 204683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204683 Ave neighs/atom = 51.1707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.240172014821, Press = -0.585973062289526 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 310.19082 -17665.253 0 -17504.912 304.77596 44387.514 51000 308.68398 -17670.819 0 -17511.257 -47.972106 44376.034 Loop time of 4.05044 on 1 procs for 1000 steps with 4000 atoms Performance: 21.331 ns/day, 1.125 hours/ns, 246.887 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.922 | 3.922 | 3.922 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.095248 | 0.095248 | 0.095248 | 0.0 | 2.35 Other | | 0.01436 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204778 ave 204778 max 204778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204778 Ave neighs/atom = 51.1945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.243432630099, Press = -0.699646552012406 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 308.68398 -17670.819 0 -17511.257 -47.972106 44376.034 52000 311.34369 -17671.869 0 -17510.932 -702.49206 44390.601 Loop time of 4.22174 on 1 procs for 1000 steps with 4000 atoms Performance: 20.465 ns/day, 1.173 hours/ns, 236.869 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0864 | 4.0864 | 4.0864 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 0.47 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10144 | 0.10144 | 0.10144 | 0.0 | 2.40 Other | | 0.01424 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204767 ave 204767 max 204767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204767 Ave neighs/atom = 51.1917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.226724613732, Press = -0.994863713606174 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 311.34369 -17671.869 0 -17510.932 -702.49206 44390.601 53000 321.92198 -17667.474 0 -17501.069 -1551.8153 44426.709 Loop time of 4.43928 on 1 procs for 1000 steps with 4000 atoms Performance: 19.463 ns/day, 1.233 hours/ns, 225.262 timesteps/s 97.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2998 | 4.2998 | 4.2998 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020004 | 0.020004 | 0.020004 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10517 | 0.10517 | 0.10517 | 0.0 | 2.37 Other | | 0.0143 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204905 ave 204905 max 204905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204905 Ave neighs/atom = 51.2263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.239585279082, Press = -1.63006520745393 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 321.92198 -17667.474 0 -17501.069 -1551.8153 44426.709 54000 312.03069 -17669.293 0 -17508.001 -1559.9406 44418.82 Loop time of 7.90772 on 1 procs for 1000 steps with 4000 atoms Performance: 10.926 ns/day, 2.197 hours/ns, 126.459 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6863 | 7.6863 | 7.6863 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022303 | 0.022303 | 0.022303 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18409 | 0.18409 | 0.18409 | 0.0 | 2.33 Other | | 0.01497 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204795 ave 204795 max 204795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204795 Ave neighs/atom = 51.1987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.262484442135, Press = -1.94823455436246 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 312.03069 -17669.293 0 -17508.001 -1559.9406 44418.82 55000 316.11157 -17666.306 0 -17502.904 -58.321687 44393.417 Loop time of 9.05438 on 1 procs for 1000 steps with 4000 atoms Performance: 9.542 ns/day, 2.515 hours/ns, 110.444 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7558 | 8.7558 | 8.7558 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.24 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.24633 | 0.24633 | 0.24633 | 0.0 | 2.72 Other | | 0.0305 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204761 ave 204761 max 204761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204761 Ave neighs/atom = 51.1902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295120269216, Press = -2.04765159869306 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 316.11157 -17666.306 0 -17502.904 -58.321687 44393.417 56000 311.65049 -17666.872 0 -17505.777 1719.0363 44349.876 Loop time of 9.07655 on 1 procs for 1000 steps with 4000 atoms Performance: 9.519 ns/day, 2.521 hours/ns, 110.174 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8905 | 8.8905 | 8.8905 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030721 | 0.030721 | 0.030721 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14055 | 0.14055 | 0.14055 | 0.0 | 1.55 Other | | 0.01474 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204742 ave 204742 max 204742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204742 Ave neighs/atom = 51.1855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.279515689517, Press = -2.14703510257805 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 311.65049 -17666.872 0 -17505.777 1719.0363 44349.876 57000 312.08573 -17667.622 0 -17506.301 1302.627 44357.548 Loop time of 8.95698 on 1 procs for 1000 steps with 4000 atoms Performance: 9.646 ns/day, 2.488 hours/ns, 111.645 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6688 | 8.6688 | 8.6688 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053238 | 0.053238 | 0.053238 | 0.0 | 0.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22003 | 0.22003 | 0.22003 | 0.0 | 2.46 Other | | 0.01485 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204729 ave 204729 max 204729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204729 Ave neighs/atom = 51.1823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.287018279732, Press = -1.05140803361632 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 312.08573 -17667.622 0 -17506.301 1302.627 44357.548 58000 314.23457 -17670.285 0 -17507.854 462.83546 44370.862 Loop time of 8.57379 on 1 procs for 1000 steps with 4000 atoms Performance: 10.077 ns/day, 2.382 hours/ns, 116.635 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3152 | 8.3152 | 8.3152 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023618 | 0.023618 | 0.023618 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20538 | 0.20538 | 0.20538 | 0.0 | 2.40 Other | | 0.02962 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204833 ave 204833 max 204833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204833 Ave neighs/atom = 51.2082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268779765368, Press = -0.67265127748673 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 314.23457 -17670.285 0 -17507.854 462.83546 44370.862 59000 312.7576 -17669.985 0 -17508.317 53.19397 44380.03 Loop time of 9.35071 on 1 procs for 1000 steps with 4000 atoms Performance: 9.240 ns/day, 2.597 hours/ns, 106.944 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0186 | 9.0186 | 9.0186 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059881 | 0.059881 | 0.059881 | 0.0 | 0.64 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23683 | 0.23683 | 0.23683 | 0.0 | 2.53 Other | | 0.0354 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204806 ave 204806 max 204806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204806 Ave neighs/atom = 51.2015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263897075779, Press = -0.379110338502585 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 312.7576 -17669.985 0 -17508.317 53.19397 44380.03 60000 311.27007 -17667.379 0 -17506.48 -1113.0698 44411.448 Loop time of 7.81891 on 1 procs for 1000 steps with 4000 atoms Performance: 11.050 ns/day, 2.172 hours/ns, 127.895 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5112 | 7.5112 | 7.5112 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035268 | 0.035268 | 0.035268 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24425 | 0.24425 | 0.24425 | 0.0 | 3.12 Other | | 0.0282 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204706 ave 204706 max 204706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204706 Ave neighs/atom = 51.1765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254672274041, Press = -0.293558985557173 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 311.27007 -17667.379 0 -17506.48 -1113.0698 44411.448 61000 310.67054 -17670.008 0 -17509.419 -3563.9108 44463.839 Loop time of 6.40881 on 1 procs for 1000 steps with 4000 atoms Performance: 13.481 ns/day, 1.780 hours/ns, 156.035 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1677 | 6.1677 | 6.1677 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065822 | 0.065822 | 0.065822 | 0.0 | 1.03 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.16019 | 0.16019 | 0.16019 | 0.0 | 2.50 Other | | 0.01505 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204731 ave 204731 max 204731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204731 Ave neighs/atom = 51.1827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.257523695736, Press = -1.09183929002221 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 310.67054 -17670.008 0 -17509.419 -3563.9108 44463.839 62000 317.04783 -17668.452 0 -17504.566 -2793.209 44451.452 Loop time of 6.61977 on 1 procs for 1000 steps with 4000 atoms Performance: 13.052 ns/day, 1.839 hours/ns, 151.063 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3863 | 6.3863 | 6.3863 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04365 | 0.04365 | 0.04365 | 0.0 | 0.66 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1743 | 0.1743 | 0.1743 | 0.0 | 2.63 Other | | 0.01546 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204662 ave 204662 max 204662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204662 Ave neighs/atom = 51.1655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.247350978741, Press = -0.860973291488037 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 317.04783 -17668.452 0 -17504.566 -2793.209 44451.452 63000 307.01371 -17668.91 0 -17510.211 -1393.6939 44415.911 Loop time of 5.96077 on 1 procs for 1000 steps with 4000 atoms Performance: 14.495 ns/day, 1.656 hours/ns, 167.764 timesteps/s 79.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7667 | 5.7667 | 5.7667 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038559 | 0.038559 | 0.038559 | 0.0 | 0.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13236 | 0.13236 | 0.13236 | 0.0 | 2.22 Other | | 0.02313 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204711 ave 204711 max 204711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204711 Ave neighs/atom = 51.1778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212181625149, Press = -1.52535973448786 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 307.01371 -17668.91 0 -17510.211 -1393.6939 44415.911 64000 314.49403 -17666.605 0 -17504.04 -771.97354 44406.772 Loop time of 5.28235 on 1 procs for 1000 steps with 4000 atoms Performance: 16.356 ns/day, 1.467 hours/ns, 189.310 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0969 | 5.0969 | 5.0969 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021997 | 0.021997 | 0.021997 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 2.81 Other | | 0.01475 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204775 ave 204775 max 204775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204775 Ave neighs/atom = 51.1938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.197835046832, Press = -1.12243172445949 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 314.49403 -17666.605 0 -17504.04 -771.97354 44406.772 65000 311.64725 -17669.503 0 -17508.409 492.26983 44369.172 Loop time of 6.23889 on 1 procs for 1000 steps with 4000 atoms Performance: 13.849 ns/day, 1.733 hours/ns, 160.285 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0334 | 6.0334 | 6.0334 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16868 | 0.16868 | 0.16868 | 0.0 | 2.70 Other | | 0.01477 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204795 ave 204795 max 204795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204795 Ave neighs/atom = 51.1987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192065192872, Press = -1.12451804837459 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 311.64725 -17669.503 0 -17508.409 492.26983 44369.172 66000 313.62548 -17670.607 0 -17508.49 601.29952 44363.035 Loop time of 5.09829 on 1 procs for 1000 steps with 4000 atoms Performance: 16.947 ns/day, 1.416 hours/ns, 196.144 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9388 | 4.9388 | 4.9388 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 0.41 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 2.43 Other | | 0.01477 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204790 ave 204790 max 204790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204790 Ave neighs/atom = 51.1975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.180024449119, Press = -1.4516814288207 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 313.62548 -17670.607 0 -17508.49 601.29952 44363.035 67000 313.83959 -17667.581 0 -17505.353 3377.7865 44310.172 Loop time of 8.37021 on 1 procs for 1000 steps with 4000 atoms Performance: 10.322 ns/day, 2.325 hours/ns, 119.471 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.125 | 8.125 | 8.125 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040679 | 0.040679 | 0.040679 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18773 | 0.18773 | 0.18773 | 0.0 | 2.24 Other | | 0.01674 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204741 ave 204741 max 204741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204741 Ave neighs/atom = 51.1853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.145615668291, Press = -1.16714365891532 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 313.83959 -17667.581 0 -17505.353 3377.7865 44310.172 68000 313.2308 -17671.337 0 -17509.424 1709.6191 44336.026 Loop time of 6.5524 on 1 procs for 1000 steps with 4000 atoms Performance: 13.186 ns/day, 1.820 hours/ns, 152.616 timesteps/s 73.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3913 | 6.3913 | 6.3913 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12244 | 0.12244 | 0.12244 | 0.0 | 1.87 Other | | 0.01577 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204727 ave 204727 max 204727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204727 Ave neighs/atom = 51.1818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141828286775, Press = -0.286218458031717 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 313.2308 -17671.337 0 -17509.424 1709.6191 44336.026 69000 307.77401 -17669.783 0 -17510.691 763.49111 44358.586 Loop time of 4.49777 on 1 procs for 1000 steps with 4000 atoms Performance: 19.210 ns/day, 1.249 hours/ns, 222.332 timesteps/s 96.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3323 | 4.3323 | 4.3323 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020777 | 0.020777 | 0.020777 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 2.89 Other | | 0.01475 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204794 ave 204794 max 204794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204794 Ave neighs/atom = 51.1985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.137707062175, Press = -0.33729309395584 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.165 | 4.165 | 4.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 307.77401 -17669.783 0 -17510.691 763.49111 44358.586 70000 313.96617 -17670.66 0 -17508.367 108.159 44374.624 Loop time of 4.76155 on 1 procs for 1000 steps with 4000 atoms Performance: 18.145 ns/day, 1.323 hours/ns, 210.016 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6111 | 4.6111 | 4.6111 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11371 | 0.11371 | 0.11371 | 0.0 | 2.39 Other | | 0.01511 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204835 ave 204835 max 204835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204835 Ave neighs/atom = 51.2088 Neighbor list builds = 0 Dangerous builds = 0 44383.0497003719 ALL DONE Total wall time: 0:06:23