LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Pure Si crystal, structure created by LAMMPS, qeq off units metal atom_style charge dimension 3 boundary p p p lattice diamond 5.43 Lattice spacing in x,y,z = 5.43 5.43 5.43 region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 512 atoms Time spent = 0.000349522 secs mass 1 29.0 pair_style comb pair_coeff * * ffield.comb Si 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 cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz #dump_modify 1 append yes element Si #dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 2 element Si #dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 2 element Si 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 = 4 4 4 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) = 6.99 | 6.99 | 6.99 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0 1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0 2 10.091367 -4.6284152 -4.6297171 -4.6297171 0 1140.8983 10246.592 21.72 21.72 21.72 0 3 10.080586 -4.6284152 -4.6297157 -4.6297157 0 1141.0397 10246.592 21.72 21.72 21.72 0 4 10.065511 -4.6284152 -4.6297137 -4.6297137 0 1141.2373 10246.592 21.72 21.72 21.72 0 5 10.046161 -4.6284152 -4.6297112 -4.6297112 0 1141.4909 10246.592 21.72 21.72 21.72 0 6 10.02256 -4.6284152 -4.6297082 -4.6297082 0 1141.8001 10246.592 21.72 21.72 21.72 0 7 9.9947353 -4.6284152 -4.6297046 -4.6297046 0 1142.1645 10246.592 21.72 21.72 21.72 0 8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0 9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0 10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0 Loop time of 0.0424338 on 4 procs for 10 steps with 512 atoms Performance: 4.072 ns/day, 5.894 hours/ns, 235.661 timesteps/s 93.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034115 | 0.035889 | 0.040149 | 1.3 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015998 | 0.0058764 | 0.0076761 | 3.2 | 13.85 Output | 0.00023532 | 0.00029427 | 0.00042939 | 0.0 | 0.69 Modify | 2.7418e-05 | 2.9385e-05 | 3.1948e-05 | 0.0 | 0.07 Other | | 0.0003446 | | | 0.81 Nlocal: 128 ave 128 max 128 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 3073 ave 3073 max 3073 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: 53248 ave 53248 max 53248 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212992 Ave neighs/atom = 416 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00