LAMMPS (5 Oct 2016) # 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 1 by 1 MPI processor grid create_atoms 1 box Created 512 atoms 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 ... 1 neighbor list requests 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 Memory usage per processor = 6.47955 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 10.097843 -4.6284152 -4.6297179 -4.6297179 0 1140.8131 10246.592 21.72 21.72 21.72 0 2 10.091376 -4.6284152 -4.6297171 -4.6297171 0 1140.8972 10246.592 21.72 21.72 21.72 0 3 10.080606 -4.6284152 -4.6297157 -4.6297157 0 1141.0373 10246.592 21.72 21.72 21.72 0 4 10.065546 -4.6284152 -4.6297137 -4.6297137 0 1141.233 10246.592 21.72 21.72 21.72 0 5 10.046214 -4.6284152 -4.6297113 -4.6297113 0 1141.4842 10246.592 21.72 21.72 21.72 0 6 10.022634 -4.6284152 -4.6297082 -4.6297082 0 1141.7906 10246.592 21.72 21.72 21.72 0 7 9.9948348 -4.6284152 -4.6297046 -4.6297046 0 1142.1515 10246.592 21.72 21.72 21.72 0 8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0 9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0 10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0 Loop time of 0.187379 on 1 procs for 10 steps with 512 atoms Performance: 0.922 ns/day, 26.025 hours/ns, 53.368 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18685 | 0.18685 | 0.18685 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.14 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.06 Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 Other | | 7.2e-05 | | | 0.04 Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212992 ave 212992 max 212992 min Histogram: 1 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