LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Ni in ADP units metal atom_style atomic lattice fcc 3.52 Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (70.400000 70.400000 70.400000) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.001 seconds pair_style adp pair_coeff * * Ni.adp Ni Reading adp potential file Ni.adp with DATE: 2011-06-20 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 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.168 ghost atom cutoff = 6.168 binsize = 3.084, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 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 3.54402 on 4 procs for 100 steps with 32000 atoms Performance: 12.190 ns/day, 1.969 hours/ns, 28.217 timesteps/s 97.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2768 | 3.3041 | 3.339 | 1.2 | 93.23 Neigh | 0.11542 | 0.11601 | 0.11661 | 0.1 | 3.27 Comm | 0.068218 | 0.10201 | 0.13103 | 7.0 | 2.88 Output | 4.4823e-05 | 8.0943e-05 | 0.000175 | 0.0 | 0.00 Modify | 0.010904 | 0.011064 | 0.011172 | 0.1 | 0.31 Other | | 0.01075 | | | 0.30 Nlocal: 8000.00 ave 8044 max 7960 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 9131.00 ave 9171 max 9087 min Histogram: 1 0 0 0 1 0 1 0 0 1 Neighs: 334259.0 ave 336108 max 332347 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 1337035 Ave neighs/atom = 41.782344 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:03