LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Pure Cu crystal, structure created by LAMMPS, qeq off units metal atom_style charge dimension 3 boundary p p p lattice fcc 3.615 Lattice spacing in x,y,z = 3.615 3.615 3.615 region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 256 atoms Time spent = 0.000329494 secs mass 1 63.54 pair_style comb pair_coeff * * ffield.comb Cu Reading potential file ffield.comb with DATE: 2011-02-22 neighbor 0.5 bin neigh_modify every 1 delay 1 check yes fix 1 all nve timestep 0.00020 thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz thermo_modify norm yes velocity all create 10.1 2398378 thermo 1 #dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz #dump_modify 1 append yes element Cu #dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 2 element Cu #dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 2 element Cu run 10 Neighbor list info ... update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 binsize = 6.25, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair comb, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.951 | 6.951 | 6.951 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0 1 10.099638 -3.5063151 -3.5076155 -3.5076155 0 27.513531 3023.4645 14.46 14.46 14.46 0 2 10.098553 -3.5063151 -3.5076153 -3.5076153 0 27.565957 3023.4645 14.46 14.46 14.46 0 3 10.096744 -3.5063151 -3.5076151 -3.5076151 0 27.653322 3023.4645 14.46 14.46 14.46 0 4 10.094212 -3.5063151 -3.5076148 -3.5076148 0 27.775611 3023.4645 14.46 14.46 14.46 0 5 10.090958 -3.5063151 -3.5076144 -3.5076144 0 27.932801 3023.4645 14.46 14.46 14.46 0 6 10.086981 -3.5063151 -3.5076139 -3.5076139 0 28.124863 3023.4645 14.46 14.46 14.46 0 7 10.082283 -3.5063151 -3.5076132 -3.5076132 0 28.351761 3023.4645 14.46 14.46 14.46 0 8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0 9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0 10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0 Loop time of 0.0479479 on 4 procs for 10 steps with 256 atoms Performance: 3.604 ns/day, 6.659 hours/ns, 208.560 timesteps/s 97.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043196 | 0.044313 | 0.045375 | 0.4 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020213 | 0.0028703 | 0.0042944 | 1.7 | 5.99 Output | 0.00023198 | 0.00052303 | 0.00077415 | 0.0 | 1.09 Modify | 1.4782e-05 | 1.657e-05 | 1.812e-05 | 0.0 | 0.03 Other | | 0.0002254 | | | 0.47 Nlocal: 64 ave 64 max 64 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 43136 ave 43136 max 43136 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172544 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00