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 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.002 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) = 27.57 | 27.57 | 27.57 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 11.0841 on 1 procs for 100 steps with 32000 atoms Performance: 3.897 ns/day, 6.158 hours/ns, 9.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.597 | 10.597 | 10.597 | 0.0 | 95.60 Neigh | 0.43765 | 0.43765 | 0.43765 | 0.0 | 3.95 Comm | 0.018561 | 0.018561 | 0.018561 | 0.0 | 0.17 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.023261 | 0.023261 | 0.023261 | 0.0 | 0.21 Other | | 0.00792 | | | 0.07 Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19911.0 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 = 41.782344 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:11