LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # NaCl test problem for embedded atom method (EIM) potential units metal atom_style atomic boundary p p p lattice diamond 5.0 Lattice spacing in x,y,z = 5 5 5 read_data data.eim orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) 1 by 2 by 2 MPI processor grid reading atoms ... 2000 atoms reading velocities ... 2000 velocities pair_style eim pair_coeff * * Na Cl ffield.eim Na Cl Reading potential file ffield.eim with DATE: 2010-08-31 neighbor 0.3 bin neigh_modify delay 0 timestep 0.001 thermo_style custom step pe pxx pyy pzz temp thermo 50 velocity all create 1400.0 43454 dist gaussian mom yes fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 #dump id all atom 100 dump.eim #dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 element Na Cl #dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 element Na Cl run 500 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.906 ghost atom cutoff = 7.906 binsize = 3.953, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, 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) = 3.051 | 3.051 | 3.051 Mbytes Step PotEng Pxx Pyy Pzz Temp 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 50 -5773.8755 1024.91 1034.0269 838.0568 891.54632 100 -5742.8536 806.6806 769.72456 836.8687 838.72572 150 -5738.7736 -355.86552 -362.389 -155.34159 900.47212 200 -5704.2318 -227.29937 -538.51196 -762.1005 834.64611 250 -5724.4788 502.49466 657.68817 529.01376 966.07978 300 -5718.6085 457.03928 186.13362 725.43587 934.80653 350 -5722.7713 -318.51677 -377.15809 125.76892 865.12488 400 -5743.7387 -2.3555301 61.330533 -402.22943 840.67167 450 -5751.2518 -437.13614 -374.77859 236.60865 743.10367 500 -5780.5268 -750.96919 -793.62966 -1722.9652 712.74134 Loop time of 1.79017 on 4 procs for 500 steps with 2000 atoms Performance: 24.132 ns/day, 0.995 hours/ns, 279.303 timesteps/s 98.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5775 | 1.584 | 1.5959 | 0.6 | 88.48 Neigh | 0.10838 | 0.10882 | 0.10955 | 0.1 | 6.08 Comm | 0.050677 | 0.062797 | 0.069371 | 2.9 | 3.51 Output | 0.00031972 | 0.00056875 | 0.0013139 | 0.0 | 0.03 Modify | 0.027115 | 0.02819 | 0.028965 | 0.4 | 1.57 Other | | 0.005774 | | | 0.32 Nlocal: 500 ave 501 max 499 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 2180.25 ave 2183 max 2177 min Histogram: 1 0 0 0 0 1 1 0 0 1 Neighs: 24862.8 ave 25154 max 24659 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 99451 Ave neighs/atom = 49.7255 Neighbor list builds = 90 Dangerous builds = 10 Total wall time: 0:00:01