LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk Ni in MEAM 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 meam pair_coeff * * library.meam Ni4 Ni.meam Ni4 Reading potential file library.meam with DATE: 2012-06-29 Reading potential file Ni.meam with DATE: 2007-06-11 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 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 29 29 29 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 55.92 | 55.92 | 55.92 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 32425.431 100 895.50973 -139454.3 0 -135750.3 31804.185 Loop time of 21.655 on 1 procs for 100 steps with 32000 atoms Performance: 1.995 ns/day, 12.031 hours/ns, 4.618 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 | 21.181 | 21.181 | 21.181 | 0.0 | 97.81 Neigh | 0.42787 | 0.42787 | 0.42787 | 0.0 | 1.98 Comm | 0.013557 | 0.013557 | 0.013557 | 0.0 | 0.06 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.023456 | 0.023456 | 0.023456 | 0.0 | 0.11 Other | | 0.008504 | | | 0.04 Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13576.0 ave 13576 max 13576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780360.0 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 = 48.772500 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:21