LAMMPS (21 Feb 2017) using 1 OpenMP thread(s) per MPI task units metal boundary p p p read_data vacancy.data orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113) 1 by 2 by 2 MPI processor grid reading atoms ... 31 atoms pair_style agni pair_coeff * * Al_jpc.agni Al Reading potential file Al_jpc.agni with DATE: 2017-02-24 neighbor 0.3 bin neigh_modify delay 2 check yes timestep 0.0005 velocity all create 1000 12345 fix 1 all nvt temp 900 900 200 fix 5 all momentum 1 linear 1 1 1 thermo 100 thermo_style custom step ke etotal temp # dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz run 1000 Neighbor list info ... update every 1 steps, delay 2 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.3 ghost atom cutoff = 8.3 binsize = 4.15, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair agni, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Memory usage per processor = 2.72175 Mbytes Step KinEng TotEng Temp 0 3.8778044 3.8778044 1000 100 2.9986263 2.9986263 773.27942 200 3.6860315 3.6860315 950.54602 300 3.8133145 3.8133145 983.3695 400 3.7330282 3.7330282 962.66543 500 3.5875466 3.5875466 925.14895 600 3.5331523 3.5331523 911.12186 700 2.6509448 2.6509448 683.62005 800 3.3763493 3.3763493 870.68584 900 3.9036733 3.9036733 1006.671 1000 3.0884818 3.0884818 796.45116 Loop time of 2.46785 on 4 procs for 1000 steps with 31 atoms Performance: 17.505 ns/day, 1.371 hours/ns, 405.212 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0737 | 2.299 | 2.3902 | 8.7 | 93.16 Neigh | 0.0025222 | 0.0027327 | 0.0028174 | 0.2 | 0.11 Comm | 0.059817 | 0.15141 | 0.37684 | 33.8 | 6.14 Output | 0.0001502 | 0.00016767 | 0.00021219 | 0.0 | 0.01 Modify | 0.0098755 | 0.010248 | 0.010664 | 0.3 | 0.42 Other | | 0.004321 | | | 0.18 Nlocal: 7.75 ave 8 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 3 Nghost: 617.25 ave 621 max 612 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1090 ave 1131 max 993 min Histogram: 1 0 0 0 0 0 0 0 1 2 Total # of neighbors = 4360 Ave neighs/atom = 140.645 Neighbor list builds = 53 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:02