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 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms Time spent = 0.00058651 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) = 17.41 | 17.41 | 17.41 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 6.45947 on 4 procs for 100 steps with 32000 atoms Performance: 6.688 ns/day, 3.589 hours/ns, 15.481 timesteps/s 98.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.22 | 6.2385 | 6.265 | 0.7 | 96.58 Neigh | 0.12657 | 0.12691 | 0.12721 | 0.1 | 1.96 Comm | 0.052339 | 0.07915 | 0.097897 | 5.9 | 1.23 Output | 9.7752e-05 | 0.0001151 | 0.00016594 | 0.0 | 0.00 Modify | 0.010194 | 0.010291 | 0.010442 | 0.1 | 0.16 Other | | 0.004529 | | | 0.07 Nlocal: 8000 ave 8045 max 7947 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 6066.75 ave 6120 max 6021 min Histogram: 1 0 1 0 0 0 1 0 0 1 Neighs: 195090 ave 196403 max 193697 min Histogram: 1 0 0 1 0 0 0 1 0 1 FullNghs: 390180 ave 392616 max 387490 min Histogram: 1 0 0 1 0 0 0 1 0 1 Total # of neighbors = 1560720 Ave neighs/atom = 48.7725 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:06