LAMMPS (29 Jun 2012) # bulk Ni in ADP 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 adp pair_coeff * * Ni.adp Ni 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 run 100 Memory usage per processor = 25.3022 Mbytes Step Temp E_pair E_mol TotEng Press 0 1600 -142400 0 -135782.09 20259.105 100 793.05485 -139023.13 0 -135742.9 32175.694 Loop time of 17.8688 on 1 procs for 100 steps with 32000 atoms Pair time (%) = 17.078 (95.5745) Neigh time (%) = 0.677115 (3.78937) Comm time (%) = 0.0346231 (0.193763) Outpt time (%) = 0.000118971 (0.000665802) Other time (%) = 0.0789182 (0.441653) Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19911 ave 19911 max 19911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.33704e+06 ave 1.33704e+06 max 1.33704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1337035 Ave neighs/atom = 41.7823 Neighbor list builds = 13 Dangerous builds = 0