LAMMPS (5 Oct 2016) # 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 ... 1 neighbor list requests 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 Memory usage per processor = 2.70056 Mbytes Step PotEng Pxx Pyy Pzz Temp 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 50 -5773.8661 889.73924 898.43321 703.5365 891.68472 100 -5742.8192 866.6183 817.86837 889.72898 838.77403 150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672 200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705 250 -5724.4679 375.50199 546.99196 405.29298 966.14585 300 -5718.5442 428.47856 361.93998 752.00729 934.57116 350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075 400 -5743.6862 173.43552 288.02324 107.96614 840.48912 450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176 500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129 Loop time of 1.56761 on 4 procs for 500 steps with 2000 atoms Performance: 27.558 ns/day, 0.871 hours/ns, 318.957 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3749 | 1.3896 | 1.4073 | 1.1 | 88.65 Neigh | 0.093211 | 0.094616 | 0.096788 | 0.5 | 6.04 Comm | 0.034484 | 0.05451 | 0.070809 | 6.2 | 3.48 Output | 0.00025511 | 0.00026953 | 0.00029612 | 0.1 | 0.02 Modify | 0.023773 | 0.023898 | 0.024043 | 0.1 | 1.52 Other | | 0.004684 | | | 0.30 Nlocal: 500 ave 501 max 498 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 2179.25 ave 2182 max 2175 min Histogram: 1 0 0 0 0 1 0 0 1 1 Neighs: 24884.2 ave 25164 max 24622 min Histogram: 1 0 0 1 0 1 0 0 0 1 Total # of neighbors = 99537 Ave neighs/atom = 49.7685 Neighbor list builds = 89 Dangerous builds = 10 Total wall time: 0:00:01