LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) 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 = 3.52 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 Time spent = 0.00184226 secs pair_style meam/c 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 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/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, 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) = 55.91 | 55.91 | 55.91 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 22.9343 on 1 procs for 100 steps with 32000 atoms Performance: 1.884 ns/day, 12.741 hours/ns, 4.360 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.397 | 22.397 | 22.397 | 0.0 | 97.66 Neigh | 0.48781 | 0.48781 | 0.48781 | 0.0 | 2.13 Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 0.06 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.025412 | 0.025412 | 0.025412 | 0.0 | 0.11 Other | | 0.009448 | | | 0.04 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13576 ave 13576 max 13576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780360 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 = 48.7725 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:23