LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.84301 4.84301 4.84301 Created orthogonal box = (0 0 0) to (48.4301 48.4301 48.4301) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.6798 ghost atom cutoff = 17.6798 binsize = 8.8399, bins = 6 6 6 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) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -7454.719 0 -7389.3073 615.08197 113591.91 1000 264.16057 -7448.9772 0 -7380.7205 663.18497 113896.52 Loop time of 13.281 on 1 procs for 1000 steps with 2000 atoms Performance: 6.506 ns/day, 3.689 hours/ns, 75.295 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.018 | 13.018 | 13.018 | 0.0 | 98.02 Neigh | 0.03018 | 0.03018 | 0.03018 | 0.0 | 0.23 Comm | 0.045575 | 0.045575 | 0.045575 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17469 | 0.17469 | 0.17469 | 0.0 | 1.32 Other | | 0.01264 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 545807 ave 545807 max 545807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 545807 Ave neighs/atom = 272.904 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 264.16057 -7448.9772 0 -7380.7205 663.18497 113896.52 2000 256.73363 -7508.766 0 -7442.4284 -90.272989 113565.74 Loop time of 13.5674 on 1 procs for 1000 steps with 2000 atoms Performance: 6.368 ns/day, 3.769 hours/ns, 73.706 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.207 | 13.207 | 13.207 | 0.0 | 97.34 Neigh | 0.086174 | 0.086174 | 0.086174 | 0.0 | 0.64 Comm | 0.086058 | 0.086058 | 0.086058 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 1.12 Other | | 0.0364 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 547081 ave 547081 max 547081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547081 Ave neighs/atom = 273.541 Neighbor list builds = 3 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 256.73363 -7508.766 0 -7442.4284 -90.272989 113565.74 3000 248.71993 -7530.1345 0 -7465.8675 112.74806 113372.72 Loop time of 13.7938 on 1 procs for 1000 steps with 2000 atoms Performance: 6.264 ns/day, 3.832 hours/ns, 72.496 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.476 | 13.476 | 13.476 | 0.0 | 97.70 Neigh | 0.087004 | 0.087004 | 0.087004 | 0.0 | 0.63 Comm | 0.032075 | 0.032075 | 0.032075 | 0.0 | 0.23 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.15538 | 0.15538 | 0.15538 | 0.0 | 1.13 Other | | 0.04328 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8410 ave 8410 max 8410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550652 ave 550652 max 550652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550652 Ave neighs/atom = 275.326 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 248.71993 -7530.1345 0 -7465.8675 112.74806 113372.72 4000 271.09653 -7536.645 0 -7466.5961 135.54602 113329.93 Loop time of 13.6879 on 1 procs for 1000 steps with 2000 atoms Performance: 6.312 ns/day, 3.802 hours/ns, 73.057 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.444 | 13.444 | 13.444 | 0.0 | 98.22 Neigh | 0.040088 | 0.040088 | 0.040088 | 0.0 | 0.29 Comm | 0.094642 | 0.094642 | 0.094642 | 0.0 | 0.69 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.096492 | 0.096492 | 0.096492 | 0.0 | 0.70 Other | | 0.01259 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8379 ave 8379 max 8379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550977 ave 550977 max 550977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550977 Ave neighs/atom = 275.488 Neighbor list builds = 2 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 271.09653 -7536.645 0 -7466.5961 135.54602 113329.93 5000 252.40929 -7537.0714 0 -7471.8511 289.72813 113308.55 Loop time of 13.5538 on 1 procs for 1000 steps with 2000 atoms Performance: 6.375 ns/day, 3.765 hours/ns, 73.780 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.196 | 13.196 | 13.196 | 0.0 | 97.36 Neigh | 0.050025 | 0.050025 | 0.050025 | 0.0 | 0.37 Comm | 0.064912 | 0.064912 | 0.064912 | 0.0 | 0.48 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.20647 | 0.20647 | 0.20647 | 0.0 | 1.52 Other | | 0.03649 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8354 ave 8354 max 8354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550889 ave 550889 max 550889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550889 Ave neighs/atom = 275.445 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 250.116538028302, Press = 42.8687323735781 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 252.40929 -7537.0714 0 -7471.8511 289.72813 113308.55 6000 251.84403 -7543.934 0 -7478.8598 -759.10842 113391.38 Loop time of 13.6727 on 1 procs for 1000 steps with 2000 atoms Performance: 6.319 ns/day, 3.798 hours/ns, 73.138 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 97.70 Neigh | 0.061205 | 0.061205 | 0.061205 | 0.0 | 0.45 Comm | 0.06734 | 0.06734 | 0.06734 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15888 | 0.15888 | 0.15888 | 0.0 | 1.16 Other | | 0.02686 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8361 ave 8361 max 8361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 552524 ave 552524 max 552524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552524 Ave neighs/atom = 276.262 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 256.764786558419, Press = 9.03272455986343 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 251.84403 -7543.934 0 -7478.8598 -759.10842 113391.38 7000 248.56364 -7543.0435 0 -7478.8168 -469.0772 113365.24 Loop time of 13.5913 on 1 procs for 1000 steps with 2000 atoms Performance: 6.357 ns/day, 3.775 hours/ns, 73.576 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.435 | 13.435 | 13.435 | 0.0 | 98.85 Neigh | 0.025067 | 0.025067 | 0.025067 | 0.0 | 0.18 Comm | 0.031458 | 0.031458 | 0.031458 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.071742 | 0.071742 | 0.071742 | 0.0 | 0.53 Other | | 0.02848 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8361 ave 8361 max 8361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 551857 ave 551857 max 551857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551857 Ave neighs/atom = 275.928 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 255.333040441252, Press = -6.66658368842136 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 248.56364 -7543.0435 0 -7478.8168 -469.0772 113365.24 8000 271.49494 -7558.6399 0 -7488.4881 143.834 113121.53 Loop time of 13.6339 on 1 procs for 1000 steps with 2000 atoms Performance: 6.337 ns/day, 3.787 hours/ns, 73.347 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.351 | 13.351 | 13.351 | 0.0 | 97.93 Neigh | 0.06965 | 0.06965 | 0.06965 | 0.0 | 0.51 Comm | 0.057809 | 0.057809 | 0.057809 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.93 Other | | 0.02826 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8367 ave 8367 max 8367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550392 ave 550392 max 550392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550392 Ave neighs/atom = 275.196 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 255.757292053161, Press = -0.251595392519762 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 271.49494 -7558.6399 0 -7488.4881 143.834 113121.53 9000 257.41511 -7556.8558 0 -7490.3421 185.64252 113136.56 Loop time of 13.5535 on 1 procs for 1000 steps with 2000 atoms Performance: 6.375 ns/day, 3.765 hours/ns, 73.781 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.341 | 13.341 | 13.341 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090633 | 0.090633 | 0.090633 | 0.0 | 0.67 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10907 | 0.10907 | 0.10907 | 0.0 | 0.80 Other | | 0.01244 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550646 ave 550646 max 550646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550646 Ave neighs/atom = 275.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.243202730137, Press = 2.94979626889642 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 257.41511 -7556.8558 0 -7490.3421 185.64252 113136.56 10000 260.69846 -7558.6877 0 -7491.3255 -518.02673 113221.62 Loop time of 13.488 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.747 hours/ns, 74.140 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.277 | 13.277 | 13.277 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076074 | 0.076074 | 0.076074 | 0.0 | 0.56 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10652 | 0.10652 | 0.10652 | 0.0 | 0.79 Other | | 0.02809 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8385 ave 8385 max 8385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550273 ave 550273 max 550273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550273 Ave neighs/atom = 275.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.290882763238, Press = 0.130331832261325 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 260.69846 -7558.6877 0 -7491.3255 -518.02673 113221.62 11000 253.49603 -7557.4476 0 -7491.9465 161.65513 113131.41 Loop time of 13.4131 on 1 procs for 1000 steps with 2000 atoms Performance: 6.441 ns/day, 3.726 hours/ns, 74.554 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.199 | 13.199 | 13.199 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063171 | 0.063171 | 0.063171 | 0.0 | 0.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13893 | 0.13893 | 0.13893 | 0.0 | 1.04 Other | | 0.0124 | | | 0.09 Nlocal: 2000ve 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8345 ave 8345 max 8345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549406 ave 549406 max 549406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549406 Ave neighs/atom = 274.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.630182589554, Press = -1.87876508410814 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 294.17722 -7545.6909 0 -7469.6781 -64.641838 113290.79 12000 283.67643 -7545.3601 0 -7472.0607 -49.32794 113285.92 Loop time of 14.2947 on 1 procs for 1000 steps with 2000 atoms Performance: 6.044 ns/day, 3.971 hours/ns, 69.956 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061695 | 0.061695 | 0.061695 | 0.0 | 0.43 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.72 Other | | 0.01322 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8345 ave 8345 max 8345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549325 ave 549325 max 549325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549325 Ave neighs/atom = 274.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416405677377, Press = -1.14323350498072 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 283.67643 -7545.3601 0 -7472.0607 -49.32794 113285.92 13000 291.32872 -7545.9888 0 -7470.7121 722.03906 113185.17 Loop time of 14.3773 on 1 procs for 1000 steps with 2000 atoms Performance: 6.009 ns/day, 3.994 hours/ns, 69.554 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.122 | 14.122 | 14.122 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058048 | 0.058048 | 0.058048 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18416 | 0.18416 | 0.18416 | 0.0 | 1.28 Other | | 0.01301 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549568 ave 549568 max 549568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549568 Ave neighs/atom = 274.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.302499316382, Press = -1.06766875224202 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 291.32872 -7545.9888 0 -7470.7121 722.03906 113185.17 14000 300.29855 -7545.1118 0 -7467.5173 -499.528 113358.91 Loop time of 14.2552 on 1 procs for 1000 steps with 2000 atoms Performance: 6.061 ns/day, 3.960 hours/ns, 70.150 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.043 | 14.043 | 14.043 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098022 | 0.098022 | 0.098022 | 0.0 | 0.69 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.70 Other | | 0.01345 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550154 ave 550154 max 550154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550154 Ave neighs/atom = 275.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.136228438985, Press = -1.99416072461928 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 300.29855 -7545.1118 0 -7467.5173 -499.528 113358.91 15000 291.05672 -7545.9702 0 -7470.7638 744.79543 113189.12 Loop time of 14.1125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.122 ns/day, 3.920 hours/ns, 70.859 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.805 | 13.805 | 13.805 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050397 | 0.050397 | 0.050397 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.24453 | 0.24453 | 0.24453 | 0.0 | 1.73 Other | | 0.01304 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8321 ave 8321 max 8321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549428 ave 549428 max 549428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549428 Ave neighs/atom = 274.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362467821447, Press = -0.294296950308117 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 291.05672 -7545.9702 0 -7470.7638 744.79543 113189.12 16000 297.26793 -7546.2274 0 -7469.4161 -427.35223 113340.14 Loop time of 14.5624 on 1 procs for 1000 steps with 2000 atoms Performance: 5.933 ns/day, 4.045 hours/ns, 68.670 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.222 | 14.222 | 14.222 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066159 | 0.066159 | 0.066159 | 0.0 | 0.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.23698 | 0.23698 | 0.23698 | 0.0 | 1.63 Other | | 0.03751 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8356 ave 8356 max 8356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550564 ave 550564 max 550564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550564 Ave neighs/atom = 275.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.307375319339, Press = -0.997725815726416 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 297.26793 -7546.2274 0 -7469.4161 -427.35223 113340.14 17000 284.94154 -7546.8979 0 -7473.2716 -892.93219 113399.82 Loop time of 14.6692 on 1 procs for 1000 steps with 2000 atoms Performance: 5.890 ns/day, 4.075 hours/ns, 68.170 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.42 | 14.42 | 14.42 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 0.73 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.88 Other | | 0.01293 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8327 ave 8327 max 8327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549617 ave 549617 max 549617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549617 Ave neighs/atom = 274.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370321588185, Press = -0.860562147224042 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 284.94154 -7546.8979 0 -7473.2716 -892.93219 113399.82 18000 294.87895 -7546.1816 0 -7469.9875 257.19545 113254.16 Loop time of 14.4299 on 1 procs for 1000 steps with 2000 atoms Performance: 5.988 ns/day, 4.008 hours/ns, 69.300 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.219 | 14.219 | 14.219 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098305 | 0.098305 | 0.098305 | 0.0 | 0.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.099904 | 0.099904 | 0.099904 | 0.0 | 0.69 Other | | 0.01297 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8347 ave 8347 max 8347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549278 ave 549278 max 549278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549278 Ave neighs/atom = 274.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.173384649088, Press = -1.19900862344808 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 294.87895 -7546.1816 0 -7469.9875 257.19545 113254.16 19000 293.43674 -7546.8923 0 -7471.0709 -107.36715 113282.34 Loop time of 14.4544 on 1 procs for 1000 steps with 2000 atoms Performance: 5.977 ns/day, 4.015 hours/ns, 69.183 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.283 | 14.283 | 14.283 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058202 | 0.058202 | 0.058202 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.084294 | 0.084294 | 0.084294 | 0.0 | 0.58 Other | | 0.02933 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8360 ave 8360 max 8360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549984 ave 549984 max 549984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549984 Ave neighs/atom = 274.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.045862539333, Press = -0.263719821549856 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 293.43674 -7546.8923 0 -7471.0709 -107.36715 113282.34 20000 289.45012 -7544.679 0 -7469.8877 1012.4592 113160.9 Loop time of 14.0288 on 1 procs for 1000 steps with 2000 atoms Performance: 6.159 ns/day, 3.897 hours/ns, 71.282 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.789 | 13.789 | 13.789 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07087 | 0.07087 | 0.07087 | 0.0 | 0.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14002 | 0.14002 | 0.14002 | 0.0 | 1.00 Other | | 0.02926 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8354 ave 8354 max 8354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549767 ave 549767 max 549767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549767 Ave neighs/atom = 274.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.071469626078, Press = -1.48241605266193 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 289.45012 -7544.679 0 -7469.8877 1012.4592 113160.9 21000 286.71005 -7544.1184 0 -7470.0351 -1011.6688 113430.19 Loop time of 12.8382 on 1 procs for 1000 steps with 2000 atoms Performance: 6.730 ns/day, 3.566 hours/ns, 77.893 timesteps/s 54.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.648 | 12.648 | 12.648 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048928 | 0.048928 | 0.048928 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12784 | 0.12784 | 0.12784 | 0.0 | 1.00 Other | | 0.01309 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8345 ave 8345 max 8345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549988 ave 549988 max 549988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549988 Ave neighs/atom = 274.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.06239484692, Press = -0.839775466121456 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 286.71005 -7544.1184 0 -7470.0351 -1011.6688 113430.19 22000 295.62771 -7544.6861 0 -7468.2986 443.72852 113231.36 Loop time of 8.76477 on 1 procs for 1000 steps with 2000 atoms Performance: 9.858 ns/day, 2.435 hours/ns, 114.093 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5966 | 8.5966 | 8.5966 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047118 | 0.047118 | 0.047118 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 1.24 Other | | 0.01263 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8359 ave 8359 max 8359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549048 ave 549048 max 549048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549048 Ave neighs/atom = 274.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.212235780916, Press = -0.902173684454985 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 295.62771 -7544.6861 0 -7468.2986 443.72852 113231.36 23000 293.45272 -7544.6789 0 -7468.8534 -388.0695 113350.97 Loop time of 9.02687 on 1 procs for 1000 steps with 2000 atoms Performance: 9.571 ns/day, 2.507 hours/ns, 110.780 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8466 | 8.8466 | 8.8466 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053744 | 0.053744 | 0.053744 | 0.0 | 0.60 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11461 | 0.11461 | 0.11461 | 0.0 | 1.27 Other | | 0.0119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8335 ave 8335 max 8335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549889 ave 549889 max 549889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549889 Ave neighs/atom = 274.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.279977379747, Press = -0.906026567584682 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 293.45272 -7544.6789 0 -7468.8534 -388.0695 113350.97 24000 291.05175 -7547.2189 0 -7472.0137 534.10841 113197.06 Loop time of 8.44292 on 1 procs for 1000 steps with 2000 atoms Performance: 10.233 ns/day, 2.345 hours/ns, 118.442 timesteps/s 72.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3057 | 8.3057 | 8.3057 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028158 | 0.028158 | 0.028158 | 0.0 | 0.33 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.097503 | 0.097503 | 0.097503 | 0.0 | 1.15 Other | | 0.01156 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8335 ave 8335 max 8335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549190 ave 549190 max 549190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549190 Ave neighs/atom = 274.595 Neighbor list builds = 0 Dangerous builds = 0 113288.878270016 ALL DONE Total wall time: 0:05:11 run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 337.56169 -7519.1797 0 -7431.9568 -18.597657 113560.88 25000 323.12334 -7518.6485 0 -7435.1564 322.12834 113514.73 Loop time of 11.4387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.553 ns/day, 3.177 hours/ns, 87.422 timesteps/s 54.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.269 | 11.269 | 11.269 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041501 | 0.041501 | 0.041501 | 0.0 | 59 | 0.0 | 0.24 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.087584 | 0.087584 | 0.087584 | 0.0 | 0.73 Other | | 0.02399 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8332 ave 8332 max 8332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550664 ave 550664 max 550664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550664 Ave neighs/atom = 275.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.001542379556, Press = 0.182162602099921 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 250.15544 -7555.7071 0 -7491.0692 308.61114 113132.1 26000 248.89901 -7558.0176 0 -7493.7044 -650.3776 113237.82 Loop time of 9.17761 on 1 procs for 1000 steps with 2000 atoms Performance: 9.414 ns/day, 2.549 hours/ns, 108.961 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0202 | 9.0202 | 9.0202 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041707 | 0.041707 | 0.041707 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10347 | 0.10347 | 0.10347 | 0.0 | 1.13 Other | | 0.01225 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8347 ave 8347 max 8347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550613 ave 550613 max 550613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550613 Ave neighs/atom = 275.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.917542555023, Press = 0.159962473054389 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 248.89901 -7558.0176 0 -7493.7044 -650.3776 113237.82 27000 252.41462 -7555.7939 0 -7490.5722 362.39235 113118.17 Loop time of 11.5539 on 1 procs for 1000 steps with 2000 atoms Performance: 7.478 ns/day, 3.209 hours/ns, 86.551 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.363 | 11.363 | 11.363 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07152 | 0.07152 | 0.07152 | 0.0 | 0.62 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10676 | 0.10676 | 0.10676 | 0.0 | 0.92 Other | | 0.01291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550045 ave 550045 max 550045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550045 Ave neighs/atom = 275.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.911464835714, Press = -0.415420582190811 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 252.41462 -7555.7939 0 -7490.5722 362.39235 113118.17 28000 257.16621 -7554.8254 0 -7488.376 501.75301 113117.61 Loop time of 11.3952 on 1 procs for 1000 steps with 2000 atoms Performance: 7.582 ns/day, 3.165 hours/ns, 87.757 timesteps/s 56.1% CPU use with 1 MPI tasks xs MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8667 | 8.8667 | 8.8667 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086152 | 0.086152 | 0.086152 | 0.0 | 0.95 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10602 | 0.10602 | 0.10602 | 0.0 | 1.17 Other | | 0.01102 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8366 ave 8366 max 8366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550277 ave 550277 max 550277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550277 Ave neighs/atom = 275.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.68082452836, Press = 0.166560480108409 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 346.56793 -7513.326 0 -7423.776 -1244.8526 113779.36 29000 333.49218 -7517.4663 0 -7431.2949 -789.75902 113682.31 Loop time of 11.0906 on 1 procs for 1000 steps with 2000 atoms Performance: 7.790 ns/day, 3.081 hours/ns, 90.166 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.932 | 10.932 | 10.932 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04074 | 0.04074 | 0.04074 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.1072 | 0.1072 | 0.1072 | 0.0 | 0.97 Other | | 0.0107 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8339 ave 8339 max 8339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549488 ave 549488 max 549488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549488 Ave neighs/atom = 274.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.687528144459, Press = 0.193426856505529 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 333.49218 -7517.4663 0 -7431.2949 -789.75902 113682.31 30000 320.55374 -7519.9233 0 -7437.0951 -144.53508 113558.09 Loop time of 11.5141 on 1 procs for 1000 steps with 2000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.850 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 | 11.356 | 11.356 | 11.356 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076881 | 0.076881 | 0.076881 | 0.0 | 0.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.069719 | 0.069719 | 0.069719 | 0.0 | 0.61 Other | | 0.01193 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8375 ave 8375 max 8375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549716 ave 549716 max 549716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549716 Ave neighs/atom = 274.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.634975940151, Press = 0.88248466128743 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 320.55374 -7519.9233 0 -7437.0951 -144.53508 113558.09 31000 329.00497 -7515.8762 0 -7430.8643 1550.6121 113389.98 Loop time of 11.2405 on 1 procs for 1000 steps with 2000 atoms Performance: 7.686 ns/day, 3.122 hours/ns, 88.964 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.109 | 11.109 | 11.109 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032065 | 0.032065 | 0.032065 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.087715 | 0.087715 | 0.087715 | 0.0 | 0.78 Other | | 0.01173 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8343 ave 8343 max 8343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550770 ave 550770 max 550770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550770 Ave neighs/atom = 275.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.556350102405, Press = 0.0424541219355737 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 329.00497 -7515.8762 0 -7430.8643 1550.6121 113389.98 32000 328.0154 -7516.9345 0 -7432.1782 155.58733 113564.56 Loop time of 9.08192 on 1 procs for 1000 steps with 2000 atoms Performance: 9.513 ns/day, 2.523 hours/ns, 110.109 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 | 8.961 | 8.961 | 8.961 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030939 | 0.030939 | 0.030939 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066124 | 0.066124 | 0.066124 | 0.0 | 0.73 Other | | 0.02382 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 551136 ave 551136 max 551136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551136 Ave neighs/atom = 275.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.623949469872, Press = 0.349421959078692 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 328.0154 -7516.9345 0 -7432.1782 155.58733 113564.56 33000 336.8501 -7516.0171 0 -7428.978 -938.54828 113715.26 Loop time of 8.11986 on 1 procs for 1000 steps with 2000 atoms Performance: 10.641 ns/day, 2.256 hours/ns, 123.155 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9935 | 7.9935 | 7.9935 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031442 | 0.031442 | 0.031442 | 0.0 | 0.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.08351 | 0.08351 | 0.08351 | 0.0 | 1.03 Other | | 0.01137 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8348 ave 8348 max 8348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550629 ave 550629 max 550629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550629 Ave neighs/ato46 Ave neighs/atom = 274.723 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.611123815774, Press = 0.448227392022054 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 249.68108 -7555.7835 0 -7491.2681 -842.12626 113279.59 34000 251.66865 -7557.2645 0 -7492.2356 -309.8297 113195.36 Loop time of 8.94891 on 1 procs for 1000 steps with 2000 atoms Performance: 9.655 ns/day, 2.486 hours/ns, 111.745 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7577 | 8.7577 | 8.7577 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05972 | 0.05972 | 0.05972 | 0.0 | 0.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11918 | 0.11918 | 0.11918 | 0.0 | 1.33 Other | | 0.01232 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8339 ave 8339 max 8339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549623 ave 549623 max 549623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549623 Ave neighs/atom = 274.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.519026349057, Press = -0.0481897464465437 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 251.66865 -7557.2645 0 -7492.2356 -309.8297 113195.36 35000 250.50926 -7557.2872 0 -7492.5579 691.45389 113065.45 Loop time of 9.33066 on 1 procs for 1000 steps with 2000 atoms Performance: 9.260 ns/day, 2.592 hours/ns, 107.174 timesteps/s 76.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1982 | 9.1982 | 9.1982 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04862 | 0.04862 | 0.04862 | 0.0 | 0.52 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.070941 | 0.070941 | 0.070941 | 0.0 | 0.76 Other | | 0.01285 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550198 ave 550198 max 550198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550198 Ave neighs/atom = 275.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.493606290774, Press = 0.0482413232986493 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 250.50926 -7557.2872 0 -7492.5579 691.45389 113065.45 36000 256.67068 -7557.6502 0 -7491.3288 -468.34687 113222.81 Loop time of 9.34368 on 1 procs for 1000 steps with 2000 atoms Performance: 9.247 ns/day, 2.595 hours/ns, 107.024 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1886 | 9.1886 | 9.1886 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056743 | 0.056743 | 0.056743 | 0.0 | 0.61 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.085757 | 0.085757 | 0.085757 | 0.0 | 0.92 Other | | 0.01258 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8364 ave 8364 max 8364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550602 ave 550602 max 550602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550602 Ave neighs/atom = 275.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521079336228, Press = 0.209808729610954 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 256.67068 -7557.6502 0 -7491.3288 -468.34687 113222.81 37000 253.78452 -7555.5359 0 -7489.9603 80.34224 113162.95 Loop time of 9.48886 on 1 procs for 1000 steps with 2000 atoms Performance: 9.105 ns/day, 2.636 hours/ns, 105.387 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3512 | 9.3512 | 9.3512 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032017 | 0.032017 | 0.032017 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093263 | 0.093263 | 0.093263 | 0.0 | 0.98 Other | | 0.01235 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8352 ave 8352 max 8352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549801 ave 549801 max 549801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549801 Ave neighs/atom = 274.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.499522616081, Press = 0.144599198455863 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 253.78452 -7555.5359 0 -7489.9603 80.34224 113162.95 38000 251.88001 -7556.3613 0 -7491.2778 582.49252 113088.8 Loop time of 9.28529 on 1 procs for 1000 steps with 2000 atoms Performance: 9.305 ns/day, 2.579 hours/ns, 107.697 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1568 | 9.1568 | 9.1568 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04126 | 0.04126 | 0.04126 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.075115 | 0.075115 | 0.075115 | 0.0 | 0.81 Other | | 0.01213 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8359 ave 8359 max 8359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550316 ave 550316 max 550316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550316 Ave neighs/atom = 275.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.511560532409, Press = 0.175412480471453 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 251.88001 -7556.3613 0 -7491.2778 582.49252 113088.8 39000 250.68157 -7557.6442 0 -7492.8703 -552.05835 113228.77 Loop time of 9.0881 on 1 procs for 1000 steps with 2000 atoms Performance: 9.507 ns/day, 2.524 hours/ns, 110.034 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9515 | 8.9515 | 8.9515 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029991 | 0.029991 | 0.029991 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.062534 | 0.062534 | 0.062534 | 0.0 | 0.69 Other | | 0.04404 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8359 ave 8359 max 8359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550774 ave 550774 max 550774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550774 Ave neighs/atom = 275.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.516052084635, Press = 0.110775411173888 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 250.68157 -7557.6442 0 -7492.8703 -552.05835 113228.77 40000 254.7504 -7555.7782 0 -7489.953 -135.12876 113195.52 Loop time of 9.70437 on 1 procs for 1000 steps with 2000 atoms Performance: 8.903 ns/day, 2.696 hours/ns, 103.046 timesteps/s 70.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4283 | 9.4283 | 9.4283 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047639 | 0.047639 | 0.047639 | 0.0 | 0.49 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17176 | 0.17176 | 0.17176 | 0.0 | 1.77 Other | | 0.05667 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8353 ave 8353 max 8353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549906 ave 549906 max 549906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549906 Ave neighs/atom = 274.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.47198937442, Press = 0.156003714623331 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 254.7504 -7555.7782 0 -7489.953 -135.12876 113195.52 41000 240.94582 -7557.9244 0 -7495.6662 140.47085 113140.5 Loop time of 9.68594 on 1 procs for 1000 steps with 2000 atoms Performance: 8.920 ns/day, 2.691 hours/ns, 103.242 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5438 | 9.5438 | 9.5438 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038047 | 0.038047 | 0.038047 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.09148 | 0.09148 | 0.09148 | 0.0 | 0.94 Other | | 0.01261 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8351 ave 8351 max 8351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550373 ave 550373 max 550373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550373 Ave neighs/atom = 275.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.419898173729, Press = -0.0159322193307878 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 240.94582 -7557.9244 0 -7495.6662 140.47085 113140.5 42007737 0 -7428.5163 196.14901 113557.94 Loop time of 10.1628 on 1 procs for 1000 steps with 2000 atoms Performance: 8.502 ns/day, 2.823 hours/ns, 98.398 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9645 | 9.9645 | 9.9645 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074958 | 0.074958 | 0.074958 | 0.0 | 0.74 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.11167 | 0.11167 | 0.11167 | 0.0 | 1.10 Other | | 0.01158 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8336 ave 8336 max 8336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550298 ave 550298 max 550298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550298 Ave neighs/atom = 275.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578926256657, Press = 0.0567852585739601 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 337.69516 -7515.7737 0 -7428.5163 196.14901 113557.94 43000 333.78584 -7518.6667 0 -7432.4194 153.40285 113536.43 Loop time of 9.32288 on 1 procs for 1000 steps with 2000 atoms Performance: 9.268 ns/day, 2.590 hours/ns, 107.263 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2099 | 9.2099 | 9.2099 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02824 | 0.02824 | 0.02824 | 0.0 | 0.30 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058954 | 0.058954 | 0.058954 | 0.0 | 0.63 Other | | 0.0258 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8360 ave 8360 max 8360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550655 ave 550655 max 550655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550655 Ave neighs/atom = 275.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.585158784572, Press = 0.0853717409096159 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 333.78584 -7518.6667 0 -7432.4194 153.40285 113536.43 44000 331.80372 -7515.0291 0 -7429.294 233.19087 113566.61 Loop time of 8.26402 on 1 procs for 1000 steps with 2000 atoms Performance: 10.455 ns/day, 2.296 hours/ns, 121.006 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.129 | 8.129 | 8.129 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044929 | 0.044929 | 0.044929 | 0.0 | 0.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.078613 | 0.078613 | 0.078613 | 0.0 | 0.95 Other | | 0.01148 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8376 ave 8376 max 8376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550771 ave 550771 max 550771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550771 Ave neighs/atom = 275.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.652400018152, Press = 0.549927334472254 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 331.80372 -7515.0291 0 -7429.294 233.19087 113566.61 45000 341.13753 -7515.9631 0 -7427.8162 1257.099 113422.06 Loop time of 8.58587 on 1 procs for 1000 steps with 2000 atoms Performance: 10.063 ns/day, 2.385 hours/ns, 116.470 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.438 | 8.438 | 8.438 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032186 | 0.032186 | 0.032186 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10412 | 0.10412 | 0.10412 | 0.0 | 1.21 Other | | 0.01151 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8350 ave 8350 max 8350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550529 ave 550529 max 550529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550529 Ave neighs/atom = 275.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640593220657, Press = 0.656961619388273 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 341.13753 -7515.9631 0 -7427.8162 1257.099 113422.06 46000 331.68043 -7516.825 0 -7431.1217 -541.75941 113645.05 Loop time of 9.48883 on 1 procs for 1000 steps with 2000 atoms Performance: 9.105 ns/day, 2.636 hours/ns, 105.387 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3243 | 9.3243 | 9.3243 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055466 | 0.055466 | 0.055466 | 0.0 | 0.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.097753 | 0.097753 | 0.097753 | 0.0 | 1.03 Other | | 0.0113 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8348 ave 8348 max 8348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 551307 ave 551307 max 551307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551307 Ave neighs/atom = 275.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.645151074722, Press = 0.357104446534085 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 331.68043 -7516.825 0 -7431.1217 -541.75941 113645.05 47000 335.97053 -7514.8742 0 -7428.0625 151.53945 113579.11 Loop time of 9.53464 on 1 procs for 1000 steps with 2000 atoms Performance: 9.062 ns/day, 2.649 hours/ns, 104.881 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3941 | 9.3941 | 9.3941 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029489 | 0.029489 | 0.029489 | 0.0 | 0.31 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.091395 | 0.091395 | 0.091395 | 0.0 | 0.96 Other | | 0.01963 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8348 ave 8348 max 8348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549963 ave 549963 max 549963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549963 Ave neighs/atom = 274.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.695558337842, Press = 0.615199323665083 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 335.97053 -7514.8742 0 -7428.0625 151.53945 113579.11 48000 334.69631 -7516.5921 0 -7430.1096 224.84505 113545.5 Loop time of 10.7649 on 1 procs for 1000 steps with 2000 atoms Performance: 8.026 ns/day, 2.990 hours/ns, 92.895 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032179 | 0.032179 | 0.032179 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.95 Other | | 0.01205 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8367 ave 8367 max 8367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550561 ave 550561 max 550561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550561 Ave neighs/atom = 275.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.693751918959, Press = 0.599697067305514 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 334.69631 -7516.5921 0 -7430.1096 224.84505 113545.5 49000 339.43713 -7518.8759 0 -7431.1684 733.48991 113462.2 Loop time of 11.6145 on 1 procs for 1000 steps with 2000 atoms Performance: 7.439 ns/day, 3.226 hours/ns, 86.099 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.459 | 11.459 | 11.459 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043217 | 0.043217 | 0.043217 | 0.0 | 0.37 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.10003 | 0.10003 | 0.10003 | 0.0 | 0.86 Other | | 0.01233 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550571 ave 550571 max 550571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550571 Ave neighs/atom = 275.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.736175456898, Press = 0.37088885186973 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 339.43713 -7518.8759 0 -7431.1684 733.48991 113462.2 50000 323.55486 -7517.1309 0 -7433.5272 473.47064 113513.09 Loop time of 9.27533 on 1 procs for 1000 steps with 2000 atoms Performance: 9.315 ns/day, 2.576 hours/ns, 107.813 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1039 | 9.1039 | 9.1039 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044407 | 0.044407 | 0.044407 | 0.0 | 0.48 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.10149 | 0.10149 | 0.10149 | 0.0 | 1.09 Other | | 0.02553 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550917 ave 550917 max 550917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550917 Ave neighs/atom = 275.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.722134865645, Press = 0.0488926163601739 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 323.55486 -7517.1309 0 -7433.5272 473.47064 113513.09 51000 337.30715 -7514.089 0 -7426.9318 -174.3242 113631.2 Loop time of 10.846 on 1 procs for 1000 steps with 2000 atoms Performance: 7.966 ns/day, 3.013 hours/ns, 92.200 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059923 | 0.059923 | 0.059923 | 0.0 | 0.55 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.086604 | 0.086604 | 0.086604 | 0.0 | 0.80 Other | | 0.05798 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8351 ave 8351 max 8351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550958 ave 550958 max 550958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550958 Ave neighs/atom = 275.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.753078403903, Press = 0.0732986121426325 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 337.30715 -7514.089 0 -7426.9318 -174.3242 113631.2 52000 325.05102 -7515.5997 0 -7431.6095 431.37308 113530.61 Loop time of 7.93313 on 1 procs for 1000 steps with 2000 atoms Performance: 10.891 ns/day, 2.204 hours/ns, 126.054 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7925 | 7.7925 | 7.7925 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054609 | 0.054609 | 0.054609 | 0.0 | 0.69 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.074781 | 0.074781 | 0.074781 | 0.0 | 0.94 Other | | 0.0112 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8360 ave 8360 max 8360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550183 ave 550183 max 550183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550183 Ave neighs/atom = 275.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.778745337971, Press = -0.0236160776137686 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 325.05102 -7515.5997 0 -7431.6095 431.37308 113530.61 53000 335.79934 -7516.7681 0 -7430.0006 -1408.5369 113767.68 Loop time of 8.05807 on 1 procs for 1000 steps with 2000 atoms Performance: 10.722 ns/day, 2.238 hours/ns, 124.099 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 | 7.8855 | 7.8855 | 7.8855 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041943 | 0.041943 | 0.041943 | 0.0 | 0.52 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.11924 | 0.11924 | 0.11924 | 0.0 | 1.48 Other | | 0.01142 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370 ave 8370 max 8370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550687 ave 550687 max 550687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550687 Ave neighs/atom = 275.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.753591714866, Press = -0.0440207016948773 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 335.79934 -7516.7681 0 -7430.0006 -1408.5369 113767.68 54000 335.11985 -7521.3468 0 -7434.7548 -1266.8884 113698.19 Loop time of 8.73467 on 1 procs for 1000 steps with 2000 atoms Performance: 9.892 ns/day, 2.426 hours/ns, 114.486 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5587 | 8.5587 | 8.5587 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072758 | 0.072758 | 0.072758 | 0.0 | 0.83 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09038 | 0.09038 | 0.09038 | 0.0 | 1.03 Other | | 0.01284 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8362 ave 8362 max 8362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549129 ave 549129 max 549129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549129 Ave neighs/atom = 274.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.70486131111, Press = 0.173658227664659 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 335.11985 -7521.3468 0 -7434.7548 -1266.8884 113698.19 55000 337.32683 -7514.6275 0 -7427.4653 -1075.6623 113743.38 Loop time of 11.8274 on 1 procs for 1000 steps with 2000 atoms Performance: 7.305 ns/day, 3.285 hours/ns, 84.549 timesteps/s 59.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062793 | 0.062793 | 0.062793 | 0.0 | 0.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14508 | 0.14508 | 0.14508 | 0.0 | 1.23 Other | | 0.03189 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8362 ave 8362 max 8362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549603 ave 549603 max 549603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549603 Ave neighs/atom = 274.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.662904161253, Press = 0.423827005767014 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 337.32683 -7514.6275 0 -7427.4653 -1075.6623 113743.38 56000 341.48186 -7519.2305 0 -7430.9947 -686.60391 113650.9 Loop time of 8.72913 on 1 procs for 1000 steps with 2000 atoms Performance: 9.898 ns/day, 2.425 hours/ns, 114.559 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 | 8.595 | 8.595 | 8.595 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 0.50 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066617 | 0.066617 | 0.066617 | 0.0 | 0.76 Other | | 0.02392 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8358 ave 8358 max 8358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549483 ave 549483 max 549483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549483 Ave neighs/atom = 274.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.629843430495, Press = 0.424500062616454 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 341.48186 -7519.2305 0 -7430.9947 -686.60391 113650.9 57000 334.84674 -7515.7455 0 -7429.2241 6.7643831 113590.38 Loop time of 7.93671 on 1 procs for 1000 steps with 2000 atoms Performance: 10.886 ns/day, 2.205 hours/ns, 125.997 timesteps/s 84.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.767 | 7.767 | 7.767 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066228 | 0.066228 | 0.066228 | 0.0 | 0.83 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092124 | 0.092124 | 0.092124 | 0.0 | 1.16 Other | | 0.01137 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8356 ave 8356 max 8356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550111 ave 550111 max 550111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550111 Ave neighs/atom = 275.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.582699177995, Press = 0.142584111764361 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 334.84674 -7515.7455 0 -7429.2241 6.7643831 113590.38 58000 335.12947 -7520.068 0 -7433.4735 761.04023 113444.51 Loop time of 9.06233 on 1 procs for 1000 steps with 2000 atoms Performance: 9.534 ns/day, 2.517 hours/ns, 110.347 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9177 | 8.9177 | 8.9177 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043307 | 0.043307 | 0.043307 | 0.0 | 0.48 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.089913 | 0.089913 | 0.089913 | 0.0 | 0.99 Other | | 0.01144 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370 ave 8370 max 8370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550031 ave 550031 max 550031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550031 Ave neighs/atom = 275.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.579333067376, Press = 0.23813300162514 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 335.12947 -7520.068 0 -7433.4735 761.04023 113444.51 59000 337.38871 -7516.1739 0 -7428.9957 506.98269 113519.35 Loop time of 8.36566 on 1 procs for 1000 steps with 2000 atoms Performance: 10.328 ns/day, 2.324 hours/ns, 119.536 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1917 | 8.1917 | 8.1917 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044035 | 0.044035 | 0.044035 | 0.0 | 0.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10241 | 0.10241 | 0.10241 | 0.0 | 1.22 Other | | 0.02754 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 551299 ave 551299 max 551299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551299 Ave neighs/atom = 275.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.55424133887, Press = -0.0256744268248527 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 337.38871 -7516.1739 0 -7428.9957 506.98269 113519.35 60000 327.59375 -7515.8997 0 -7431.2524 -281.76718 113619.57 Loop time of 8.64843 on 1 procs for 1000 steps with 2000 atoms Performance: 9.990 ns/day, 2.402 hours/ns, 115.628 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.473 | 8.473 | 8.473 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051336 | 0.051336 | 0.051336 | 0.0 | 0.59 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.11277 | 0.11277 | 0.11277 | 0.0 | 1.30 Other | | 0.01136 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370 ave 8370 max 8370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 551099 ave 551099 max 551099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551099 Ave neighs/atom = 275.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.582322297484, Press = -0.107993996781827 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 327.59375 -7515.8997 0 -7431.2524 -281.76718 113619.57 61000 332.47473 -7515.6959 0 -7429.7874 176.09344 113567.54 Loop time of 8.7087 on 1 procs for 1000 steps with 2000 atoms Performance: 9.921 ns/day, 2.419 hours/ns, 114.828 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5693 | 8.5693 | 8.5693 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029704 | 0.029704 | 0.029704 | 0.0 | 0.34 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.086092 | 0.086092 | 0.086092 | 0.0 | 0.99 Other | | 0.02355 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8348 ave 8348 max 8348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550310 ave 550310 max 550310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550310 Ave neighs/atom = 275.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.603663812019, Press = 0.231519256694704 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 332.47473 -7515.6959 0 -7429.7874 176.09344 113567.54 62000 328.64474 -7517.315 0 -7432.3961 -609.93816 113659.6 Loop time of 8.80531 on 1 procs for 1000 steps with 2000 atoms Performance: 9.812 ns/day, 2.446 hours/ns, 113.568 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6891 | 8.6891 | 8.6891 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044285 | 0.044285 | 0.044285 | 0.0 | 0.50 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.060828 | 0.060828 | 0.060828 | 0.0 | 0.69 Other | | 0.01111 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8364 ave 8364 max 8364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550659 ave 550659 max 550659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550659 Ave neighs/atom = 275.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.587104192548, Press = 0.331584370514772 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 328.64474 -7517.315 0 -7432.3961 -609.93816 113659.6 63000 335.56393 -7516.5783 0 -7429.8716 -432.35998 113636.81 Loop time of 8.4033 on 1 procs for 1000 steps with 2000 atoms Performance: 10.282 ns/day, 2.334 hours/ns, 119.001 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2594 | 8.2594 | 8.2594 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060452 | 0.060452 | 0.060452 | 0.0 | 0.72 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.072436 | 0.072436 | 0.072436 | 0.0 | 0.86 Other | | 0.01102 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8364 ave 8364 max 8364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550088 ave 550088 max 550088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550088 Ave neighs/atom = 275.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.559841853316, Press = 0.267313545439401 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 335.56393 -7516.5783 0 -7429.8716 -432.35998 113636.81 64000 335.3916 -7517.1143 0 -7430.4521 680.7098 113491.55 Loop time of 9.09523 on 1 procs for 1000 steps with 2000 atoms Performance: 9.499 ns/day, 2.526 hours/ns, 109.948 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9444 | 8.9444 | 8.9444 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038151 | 0.038151 | 0.038151 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.080751 | 0.080751 | 0.080751 | 0.0 | 0.89 Other | | 0.03195 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8346 ave 8346 max 8346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549840 ave 549840 max 549840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549840 Ave neighs/atom = 274.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.540707953689, Press = 0.399844275355655 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 335.3916 -7517.1143 0 -7430.4521 680.7098 113491.55 65000 329.48045 -7516.212 0 -7431.0772 1249.2081 113421.4 Loop time of 8.92308 on 1 procs for 1000 steps with 2000 atoms Performance: 9.683 ns/day, 2.479 hours/ns, 112.069 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.768 | 8.768 | 8.768 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029171 | 0.029171 | 0.029171 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.098956 | 0.098956 | 0.098956 | 0.0 | 1.11 Other | | 0.02691 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550921 ave 550921 max 550921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550921 Ave neighs/atom = 275.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538334544227, Press = 0.416486046003836 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 329.48045 -7516.212 0 -7431.0772 1249.2081 113421.4 66000 326.86194 -7516.1597 0 -7431.7016 612.65192 113503.83 Loop time of 7.13783 on 1 procs for 1000 steps with 2000 atoms Performance: 12.105 ns/day, 1.983 hours/ns, 140.099 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.016 | 7.016 | 7.016 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036609 | 0.036609 | 0.036609 | 0.0 | 0.51 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071865 | 0.071865 | 0.071865 | 0.0 | 1.01 Other | | 0.01336 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8384 ave 8384 max 8384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 551073 ave 551073 max 551073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551073 Ave neighs/atom = 275.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.557910172237, Press = 0.258614082640363 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 326.86194 -7516.1597 0 -7431.7016 612.65192 113503.83 67000 337.99032 -7515.8337 0 -7428.5001 39.142045 113592.69 Loop time of 10.5937 on 1 procs for 1000 steps with 2000 atoms Performance: 8.156 ns/day, 2.943 hours/ns, 94.396 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078651 | 0.078651 | 0.078651 | 0.0 | 0.74 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.07503 | 0.07503 | 0.07503 | 0.0 | 0.71 Other | | 0.01148 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550941 ave 550941 max 550941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550941 Ave neighs/atom = 275.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59355304908, Press = 0.270301600399362 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 337.99032 -7515.8337 0 -7428.5001 39.142045 113592.69 68000 332.12957 -7514.6642 0 -7428.8449 -198.19544 113626.21 Loop time of 9.12583 on 1 procs for 1000 steps with 2000 atoms Performance: 9.468 ns/day, 2.535 hours/ns, 109.579 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.947 | 8.947 | 8.947 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047645 | 0.047645 | 0.047645 | 0.0 | 0.52 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11113 | 0.11113 | 0.11113 | 0.0 | 1.22 Other | | 0.02007 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550182 ave 550182 max 550182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550182 Ave neighs/atom = 275.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.583723107172, Press = -0.0146086499958953 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 332.12957 -7514.6642 0 -7428.8449 -198.19544 113626.21 69000 334.26397 -7518.0724 0 -7431.7016 -1282.1768 113739.95 Loop time of 9.42762 on 1 procs for 1000 steps with 2000 atoms Performance: 9.165 ns/day, 2.619 hours/ns, 106.071 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2798 | 9.2798 | 9.2798 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033691 | 0.033691 | 0.033691 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.102 | 0.102 | 0.102 | 0.0 | 1.08 Other | | 0.01212 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8350 ave 8350 max 8350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550146 ave 550146 max 550146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550146 Ave neighs/atom = 275.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.592923894905, Press = -0.104855600871296 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 334.26397 -7518.0724 0 -7431.7016 -1282.1768 113739.95 70000 326.96939 -7516.5157 0 -7432.0298 -533.6903 113647.55 Loop time of 8.7461 on 1 procs for 1000 steps with 2000 atoms Performance: 9.879 ns/day, 2.429 hours/ns, 114.337 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 | 8.5595 | 8.5595 | 8.5595 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045564 | 0.045564 | 0.045564 | 0.0 | 0.52 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12929 | 0.12929 | 0.12929 | 0.0 | 1.48 Other | | 0.01171 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8366 ave 8366 max 8366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549647 ave 549647 max 549647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549647 Ave neighs/atom = 274.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.524796043006, Press = 0.351414284692456 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 326.96939 -7516.5157 0 -7432.0298 -533.6903 113647.55 71000 331.7888 -7517.2131 0 -7431.4819 -162.27834 113598.85 Loop time of 8.2651 on 1 procs for 1000 steps with 2000 atoms Performance: 10.454 ns/day, 2.296 hours/ns, 120.991 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1548 | 8.1548 | 8.1548 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030428 | 0.030428 | 0.030428 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.068273 | 0.068273 | 0.068273 | 0.0 | 0.83 Other | | 0.01162 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8348 ave 8348 max 8348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550127 ave 550127 max 550127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550127 Ave neighs/atom = 275.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.499072745111, Press = 0.330189448716349 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 331.7888 -7517.2131 0 -7431.4819 -162.27834 113598.85 72000 337.16421 -7516.3456 0 -7429.2254 -328.56979 113634.12 Loop time of 9.06431 on 1 procs for 1000 steps with 2000 atoms Performance: 9.532 ns/day, 2.518 hours/ns, 110.323 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.92 | 8.92 | 8.92 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05595 | 0.05595 | 0.05595 | 0.0 | 0.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.076696 | 0.076696 | 0.076696 | 0.0 | 0.85 Other | | 0.01167 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8346 ave 8346 max 8346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550438 ave 550438 max 550438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550438 Ave neighs/atom = 275.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477555613165, Press = 0.256764980847731 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 337.16421 -7516.3456 0 -7429.2254 -328.56979 113634.12 73000 317.49013 -7516.3137 0 -7434.2771 235.57984 113558.61 Loop time of 8.38055 on 1 procs for 1000 steps with 2000 atoms Performance: 10.310 ns/day, 2.328 hours/ns, 119.324 timesteps/s 77.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1874 | 8.1874 | 8.1874 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046553 | 0.046553 | 0.046553 | 0.0 | 0.56 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 1.47 Other | | 0.02309 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8345 ave 8345 max 8345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550062 ave 550062 max 550062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550062 Ave neighs/atom = 275.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430114441403, Press = 0.258337100745564 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 317.49013 -7516.3137 0 -7434.2771 235.57984 113558.61 74000 335.15485 -7515.8408 0 -7429.2398 280.21893 113553.32 Loop time of 8.85716 on 1 procs for 1000 steps with 2000 atoms Performance: 9.755 ns/day, 2.460 hours/ns, 112.903 timesteps/s 69.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7366 | 8.7366 | 8.7366 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041706 | 0.041706 | 0.041706 | 0.0 | 0.47 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.067779 | 0.067779 | 0.067779 | 0.0 | 0.77 Other | | 0.01104 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8337 ave 8337 max 8337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550496 ave 550496 max 550496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550496 Ave neighs/atom = 275.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396172057815, Press = 0.277732969137983 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 335.15485 -7515.8408 0 -7429.2398 280.21893 113553.32 75000 337.3046 -7517.622 0 -7430.4655 370.63047 113524.74 Loop time of 8.2828 on 1 procs for 1000 steps with 2000 atoms Performance: 10.431 ns/day, 2.301 hours/ns, 120.732 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1252 | 8.1252 | 8.1252 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032263 | 0.032263 | 0.032263 | 0.0 | 0.39 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.094369 | 0.094369 | 0.094369 | 0.0 | 1.14 Other | | 0.03098 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8362 ave 8362 max 8362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550757 ave 550757 max 550757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550757 Ave neighs/atom = 275.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.406179321222, Press = 0.224033030586124 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 337.3046 -7517.622 0 -7430.4655 370.63047 113524.74 76000 322.8312 -7518.8632 0 -7435.4465 195.73311 113530.7 Loop time of 8.73937 on 1 procs for 1000 steps with 2000 atoms Performance: 9.886 ns/day, 2.428 hours/ns, 114.425 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5757 | 8.5757 | 8.5757 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072082 | 0.072082 | 0.072082 | 0.0 | 0.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.080405 | 0.080405 | 0.080405 | 0.0 | 0.92 Other | | 0.01119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8356 ave 8356 max 8356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550517 ave 550517 max 550517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550517 Ave neighs/atom = 275.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426643281756, Press = 0.00184807373213273 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 322.8312 -7518.8632 0 -7435.4465 195.73311 113530.7 77000 335.04648 -7517.0504 0 -7430.4774 87.730585 113570.75 Loop time of 8.97852 on 1 procs for 1000 steps with 2000 atoms Performance: 9.623 ns/day, 2.494 hours/ns, 111.377 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8196 | 8.8196 | 8.8196 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04545 | 0.04545 | 0.04545 | 0.0 | 0.51 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10235 | 0.10235 | 0.10235 | 0.0 | 1.14 Other | | 0.01112 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8382 ave 8382 max 8382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550939 ave 550939 max 550939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550939 Ave neighs/atom = 275.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396217525887, Press = 0.119545875109139 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 335.04648 -7517.0504 0 -7430.4774 87.730585 113570.75 78000 329.29306 -7513.7433 0 -7428.657 272.56391 113566.19 Loop time of 8.90514 on 1 procs for 1000 steps with 2000 atoms Performance: 9.702 ns/day, 2.474 hours/ns, 112.295 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7814 | 8.7814 | 8.7814 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028468 | 0.028468 | 0.028468 | 0.0 | 0.32 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.084029 | 0.084029 | 0.084029 | 0.0 | 0.94 Other | | 0.01119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374 ave 8374 max 8374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550427 ave 550427 max 550427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550427 Ave neighs/atom = 275.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425056491775, Press = 0.246526633052958 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 329.29306 -7513.7433 0 -7428.657 272.56391 113566.19 79000 333.09104 -7516.1386 0 -7430.0709 459.64992 113527.05 Loop time of 7.75447 on 1 procs for 1000 steps with 2000 atoms Performance: 11.142 ns/day, 2.154 hours/ns, 128.958 timesteps/s 81.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.65 | 7.65 | 7.65 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029311 | 0.029311 | 0.029311 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.063518 | 0.063518 | 0.063518 | 0.0 | 0.82 Other | | 0.01163 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550325 ave 550325 max 550325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550325 Ave neighs/atom = 275.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.445986929238, Press = 0.369785861797891 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 333.09104 -7516.1386 0 -7430.0709 459.64992 113527.05 80000 334.33925 -7518.1067 0 -7431.7164 744.37559 113476.06 Loop time of 8.74462 on 1 procs for 1000 steps with 2000 atoms Performance: 9.880 ns/day, 2.429 hours/ns, 114.356 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6397 | 8.6397 | 8.6397 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029832 | 0.029832 | 0.029832 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.063649 | 0.063649 | 0.063649 | 0.0 | 0.73 Other | | 0.01142 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8367 ave 8367 max 8367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550731 ave 550731 max 550731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550731 Ave neighs/atom = 275.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447710986318, Press = 0.320147524269338 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 334.33925 -7518.1067 0 -7431.7164 744.37559 113476.06 81000 339.81428 -7517.9777 0 -7430.1727 200.77264 113541.97 Loop time of 9.39399 on 1 procs for 1000 steps with 2000 atoms Performance: 9.197 ns/day, 2.609 hours/ns, 106.451 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2234 | 9.2234 | 9.2234 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031159 | 0.031159 | 0.031159 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12767 | 0.12767 | 0.12767 | 0.0 | 1.36 Other | | 0.01178 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8360 ave 8360 max 8360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 551111 ave 551111 max 551111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551111 Ave neighs/atom = 275.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47738437912, Press = 0.34902625027309 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 339.81428 -7517.9777 0 -7430.1727 200.77264 113541.97 82000 335.06939 -7519.2479 0 -7432.669 590.12728 113471.39 Loop time of 7.47734 on 1 procs for 1000 steps with 2000 atoms Performance: 11.555 ns/day, 2.077 hours/ns, 133.737 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3271 | 7.3271 | 7.3271 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040036 | 0.040036 | 0.040036 | 0.0 | 0.54 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.089568 | 0.089568 | 0.089568 | 0.0 | 1.20 Other | | 0.02063 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550794 ave 550794 max 550794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550794 Ave neighs/atom = 275.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468655888055, Press = 0.329272393794516 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 335.06939 -7519.2479 0 -7432.669 590.12728 113471.39 83000 334.31751 -7517.0602 0 -7430.6755 401.07966 113520.56 Loop time of 7.04743 on 1 procs for 1000 steps with 2000 atoms Performance: 12.260 ns/day, 1.958 hours/ns, 141.896 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9334 | 6.9334 | 6.9334 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036645 | 0.036645 | 0.036645 | 0.0 | 0.52 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.0654 | 0.0654 | 0.0654 | 0.0 | 0.93 Other | | 0.01199 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8343 ave 8343 max 8343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550993 ave 550993 max 550993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550993 Ave neighs/atom = 275.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461267914444, Press = 0.309319565549131 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 334.31751 -7517.0602 0 -7430.6755 401.07966 113520.56 84000 334.05399 -7516.5798 0 -7430.2633 515.46266 113507.98 Loop time of 6.72912 on 1 procs for 1000 steps with 2000 atoms Performance: 12.840 ns/day, 1.869 hours/ns, 148.608 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 | 6.6192 | 6.6192 | 6.6192 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 0.46 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.066967 | 0.066967 | 0.066967 | 0.0 | 1.00 Other | | 0.01203 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8376 ave 8376 max 8376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550768 ave 550768 max 550768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550768 Ave neighs/atom = 275.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446930419751, Press = 0.172249385059658 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 334.05399 -7516.5798 0 -7430.2633 515.46266 113507.98 85000 326.65649 -7518.0008 0 -7433.5957 -381.0444 113617.58 Loop time of 6.89265 on 1 procs for 1000 steps with 2000 atoms Performance: 12.535 ns/day, 1.915 hours/ns, 145.082 timesteps/s 95.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7763 | 6.7763 | 6.7763 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030578 | 0.030578 | 0.030578 | 0.0 | 0.44 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.073853 | 0.073853 | 0.073853 | 0.0 | 1.07 Other | | 0.01188 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8365 ave 8365 max 8365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550928 ave 550928 max 550928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550928 Ave neighs/atom = 275.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432538693101, Press = -0.059571919266605 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 326.65649 -7518.0008 0 -7433.5957 -381.0444 113617.58 86000 335.75273 -7516.8935 0 -7430.138 -834.05957 113690.07 Loop time of 5.99014 on 1 procs for 1000 steps with 2000 atoms Performance: 14.424 ns/day, 1.664 hours/ns, 166.941 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 | 5.8945 | 5.8945 | 5.8945 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027144 | 0.027144 | 0.027144 | 0.0 | 0.45 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.057745 | 0.057745 | 0.057745 | 0.0 | 0.96 Other | | 0.01071 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8362 ave 8362 max 8362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550054 ave 550054 max 550054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550054 Ave neighs/atom = 275.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.413508666806, Press = 0.00485498297302003 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 335.75273 -7516.8935 0 -7430.138 -834.05957 113690.07 87000 322.16265 -7516.1983 0 -7432.9544 -1378.0682 113765.28 Loop time of 5.9327 on 1 procs for 1000 steps with 2000 atoms Performance: 14.563 ns/day, 1.648 hours/ns, 168.557 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8394 | 5.8394 | 5.8394 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05587 | 0.05587 | 0.05587 | 0.0 | 0.94 Other | | 0.01041 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549796 ave 549796 max 549796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549796 Ave neighs/atom = 274.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377264049944, Press = 0.172701333947953 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 322.16265 -7516.1983 0 -7432.9544 -1378.0682 113765.28 88000 318.29083 -7517.7908 0 -7435.5473 21.325409 113564.02 Loop time of 5.98342 on 1 procs for 1000 steps with 2000 atoms Performance: 14.440 ns/day, 1.662 hours/ns, 167.129 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8893 | 5.8893 | 5.8893 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027031 | 0.027031 | 0.027031 | 0.0 | 0.45 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.056565 | 0.056565 | 0.056565 | 0.0 | 0.95 Other | | 0.01056 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8349 ave 8349 max 8349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549263 ave 549263 max 549263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549263 Ave neighs/atom = 274.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388986644914, Press = 0.148870236587339 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 318.29083 -7517.7908 0 -7435.5473 21.325409 113564.02 89000 325.65685 -7514.4409 0 -7430.2941 -666.42892 113696.74 Loop time of 6.469 on 1 procs for 1000 steps with 2000 atoms Performance: 13.356 ns/day, 1.797 hours/ns, 154.583 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3686 | 6.3686 | 6.3686 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028533 | 0.028533 | 0.028533 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.060612 | 0.060612 | 0.060612 | 0.0 | 0.94 Other | | 0.01121 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8364 ave 8364 max 8364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550743 ave 550743 max 550743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550743 Ave neighs/atom = 275.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368228990328, Press = 0.340294360934314 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 325.65685 -7514.4409 0 -7430.2941 -666.42892 113696.74 90000 337.83903 -7516.5628 0 -7429.2683 645.02451 113497.5 Loop time of 6.36718 on 1 procs for 1000 steps with 2000 atoms Performance: 13.570 ns/day, 1.769 hours/ns, 157.055 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2544 | 6.2544 | 6.2544 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028867 | 0.028867 | 0.028867 | 0.0 | 0.45 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.072696 | 0.072696 | 0.072696 | 0.0 | 1.14 Other | | 0.01124 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8364 ave 8364 max 8364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549824 ave 549824 max 549824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549824 Ave neighs/atom = 274.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372686950035, Press = 0.431358095658303 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 337.83903 -7516.5628 0 -7429.2683 645.02451 113497.5 91000 333.36853 -7516.233 0 -7430.0936 388.3634 113533.73 Loop time of 6.08046 on 1 procs for 1000 steps with 2000 atoms Performance: 14.209 ns/day, 1.689 hours/ns, 164.461 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 | 5.9841 | 5.9841 | 5.9841 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027429 | 0.027429 | 0.027429 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.058017 | 0.058017 | 0.058017 | 0.0 | 0.95 Other | | 0.01086 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8364 ave 8364 max 8364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550614 ave 550614 max 550614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550614 Ave neighs/atom = 275.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.414671140608, Press = 0.133288835072128 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 333.36853 -7516.233 0 -7430.0936 388.3634 113533.73 92000 335.63707 -7520.0584 0 -7433.3328 -25.136621 113547.17 Loop time of 5.76045 on 1 procs for 1000 steps with 2000 atoms Performance: 14.999 ns/day, 1.600 hours/ns, 173.598 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 | 5.6708 | 5.6708 | 5.6708 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025462 | 0.025462 | 0.025462 | 0.0 | 0.44 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.053523 | 0.053523 | 0.053523 | 0.0 | 0.93 Other | | 0.01068 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8360 ave 8360 max 8360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550739 ave 550739 max 550739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550739 Ave neighs/atom = 275.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398214249171, Press = 0.00419328482301849 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 335.63707 -7520.0584 0 -7433.3328 -25.136621 113547.17 93000 329.44217 -7514.1583 0 -7429.0334 -265.93769 113641.31 Loop time of 5.83876 on 1 procs for 1000 steps with 2000 atoms Performance: 14.798 ns/day, 1.622 hours/ns, 171.269 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 | 5.7467 | 5.7467 | 5.7467 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.055253 | 0.055253 | 0.055253 | 0.0 | 0.95 Other | | 0.01052 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8346 ave 8346 max 8346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550476 ave 550476 max 550476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550476 Ave neighs/atom = 275.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390871535278, Press = -0.115102749859788 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 329.44217 -7514.1583 0 -7429.0334 -265.93769 113641.31 94000 330.25003 -7516.4282 0 -7431.0946 -566.95031 113654.79 Loop time of 5.71012 on 1 procs for 1000 steps with 2000 atoms Performance: 15.131 ns/day, 1.586 hours/ns, 175.128 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 | 5.6212 | 5.6212 | 5.6212 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025161 | 0.025161 | 0.025161 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.053216 | 0.053216 | 0.053216 | 0.0 | 0.93 Other | | 0.01051 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8356 ave 8356 max 8356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550151 ave 550151 max 550151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550151 Ave neighs/atom = 275.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393983223256, Press = 0.000234335680972519 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 330.25003 -7516.4282 0 -7431.0946 -566.95031 113654.79 95000 335.64292 -7516.3364 0 -7429.6093 336.63265 113542.81 Loop time of 5.68809 on 1 procs for 1000 steps with 2000 atoms Performance: 15.190 ns/day, 1.580 hours/ns, 175.806 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6004 | 5.6004 | 5.6004 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 0.44 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.052417 | 0.052417 | 0.052417 | 0.0 | 0.92 Other | | 0.01025 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550093 ave 550093 max 550093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550093 Ave neighs/atom = 275.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.393480808989, Press = 0.148534604227745 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 335.64292 -7516.3364 0 -7429.6093 336.63265 113542.81 96000 323.71907 -7518.2986 0 -7434.6525 181.65342 113536.29 Loop time of 5.79319 on 1 procs for 1000 steps with 2000 atoms Performance: 14.914 ns/day, 1.609 hours/ns, 172.616 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 | 5.7028 | 5.7028 | 5.7028 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025782 | 0.025782 | 0.025782 | 0.0 | 0.45 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.054034 | 0.054034 | 0.054034 | 0.0 | 0.93 Other | | 0.01059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8361 ave 8361 max 8361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550553 ave 550553 max 550553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550553 Ave neighs/atom = 275.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.371805983886, Press = 0.00345601456922827 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 323.71907 -7518.2986 0 -7434.6525 181.65342 113536.29 97000 335.0964 -7515.4136 0 -7428.8277 -246.58792 113629.52 Loop time of 5.70047 on 1 procs for 1000 steps with 2000 atoms Performance: 15.157 ns/day, 1.583 hours/ns, 175.424 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 | 5.6113 | 5.6113 | 5.6113 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025332 | 0.025332 | 0.025332 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.053301 | 0.053301 | 0.053301 | 0.0 | 0.94 Other | | 0.01054 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8371 ave 8371 max 8371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 550900 ave 550900 max 550900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550900 Ave neighs/atom = 275.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37295996828, Press = 0.234583751455929 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 335.0964 -7515.4136 0 -7428.8277 -246.58792 113629.52 98000 340.97263 -7518.1917 0 -7430.0874 -24.278426 113562.34 Loop time of 5.7618 on 1 procs for 1000 steps with 2000 atoms Performance: 14.995 ns/day, 1.600 hours/ns, 173.557 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 | 5.6713 | 5.6713 | 5.6713 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025861 | 0.025861 | 0.025861 | 0.0 | 0.45 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.054072 | 0.054072 | 0.054072 | 0.0 | 0.94 Other | | 0.01059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8354 ave 8354 max 8354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 549837 ave 549837 max 549837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549837 Ave neighs/atom = 274.918 Neighbor list builds = 0 Dangerous builds = 0 113578.530744755 ALL DONE Total wall time: 0:15:30