LAMMPS (29 Jun 2012) # bulk Ni in MEAM units metal atom_style atomic lattice fcc 3.52 Lattice spacing in x,y,z = 3.52 3.52 3.52 region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0 0 0) to (70.4 70.4 70.4) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms pair_style meam pair_coeff * * library.meam Ni4 Ni.meam Ni4 velocity all create 1600.0 376847 loop geom neighbor 1.0 bin neigh_modify delay 5 every 1 fix 1 all nve timestep 0.005 thermo 50 run 100 Memory usage per processor = 56.0952 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.18 50 885.10702 -139411.51 0 -135750.54 32425.433 100 895.5097 -139454.3 0 -135750.3 31804.187 Loop time of 42.1683 on 1 procs for 100 steps with 32000 atoms Pair time (%) = 41.4542 (98.3066) Neigh time (%) = 0.597845 (1.41776) Comm time (%) = 0.0312274 (0.0740541) Outpt time (%) = 0.000230074 (0.000545609) Other time (%) = 0.084774 (0.201037) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13576 ave 13576 max 13576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780360 ave 780360 max 780360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.56072e+06 ave 1.56072e+06 max 1.56072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1560720 Ave neighs/atom = 48.7725 Neighbor list builds = 8 Dangerous builds = 0