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 2 by 2 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 = 18.4054 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 11.2927 on 4 procs for 100 steps with 32000 atoms Pair time (%) = 10.9598 (97.0519) Neigh time (%) = 0.155562 (1.37754) Comm time (%) = 0.149276 (1.32188) Outpt time (%) = 0.000140548 (0.00124459) Other time (%) = 0.0279386 (0.247404) Nlocal: 8000 ave 8045 max 7947 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 6066.75 ave 6120 max 6021 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 195090 ave 196403 max 193697 min Histogram: 1 0 0 1 0 0 0 1 0 1 FullNghs: 390180 ave 392616 max 387490 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 1560720 Ave neighs/atom = 48.7725 Neighbor list builds = 8 Dangerous builds = 0