LAMMPS (10 Jan 2012) # NaCl test problem for embedded atom method (EIM) potential units metal atom_style atomic boundary p p p lattice diamond 5.0 Lattice spacing in x,y,z = 5 5 5 read_data data.eim orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) 1 by 1 by 1 MPI processor grid 2000 atoms 2000 velocities pair_style eim pair_coeff * * Na Cl ffield.eim Na Cl neighbor 0.3 bin neigh_modify delay 0 timestep 0.001 thermo_style custom step pe pxx pyy pzz temp thermo 50 velocity all create 1400.0 43454 dist gaussian mom yes fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 run 100 Memory usage per processor = 2.19122 Mbytes Step PotEng Pxx Pyy Pzz Temp 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 50 -5774.4337 865.73356 874.29837 679.99459 888.89401 100 -5752.6028 652.10345 601.94922 670.57848 780.52664 Loop time of 1.19197 on 1 procs for 100 steps with 2000 atoms Pair time (%) = 1.05228 (88.2801) Neigh time (%) = 0.119006 (9.98397) Comm time (%) = 0.00567245 (0.475887) Outpt time (%) = 6.00815e-05 (0.0050405) Other time (%) = 0.0149598 (1.25504) Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99875 ave 99875 max 99875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99875 Ave neighs/atom = 49.9375 Neighbor list builds = 30 Dangerous builds = 10