forked from lijiext/lammps
58 lines
1.6 KiB
Groff
58 lines
1.6 KiB
Groff
LAMMPS (29 Jun 2012)
|
|
# bulk CdTe via BOP
|
|
|
|
units metal
|
|
atom_style atomic
|
|
|
|
lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
|
|
Lattice spacing in x,y,z = 6.82884 6.82884 6.82884
|
|
region box block 0 20 0 20 0 10
|
|
create_box 2 box
|
|
Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
|
|
Created 32000 atoms
|
|
|
|
pair_style bop 4.9
|
|
pair_coeff * * CdTe.bop Cd Te
|
|
mass 1 112.4
|
|
mass 2 127.6
|
|
|
|
communicate single cutoff 14.7
|
|
|
|
velocity all create 1000.0 376847 loop geom
|
|
|
|
neighbor 0.1 bin
|
|
neigh_modify delay 5 every 1
|
|
|
|
fix 1 all nve
|
|
|
|
timestep 0.001
|
|
|
|
run 100
|
|
Memory usage per processor = 73.7078 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1000 -69539.48 0 -65403.285 3468.3799
|
|
100 572.83068 -67772.68 0 -65403.34 1847.9403
|
|
Loop time of 80.268 on 1 procs for 100 steps with 32000 atoms
|
|
|
|
Pair time (%) = 79.1627 (98.623)
|
|
Neigh time (%) = 0.973292 (1.21255)
|
|
Comm time (%) = 0.051837 (0.0645799)
|
|
Outpt time (%) = 0.000120163 (0.000149702)
|
|
Other time (%) = 0.0800123 (0.0996815)
|
|
|
|
Nlocal: 32000 ave 32000 max 32000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 35071 ave 35071 max 35071 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: 141090 ave 141090 max 141090 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 141090
|
|
Ave neighs/atom = 4.40906
|
|
Neighbor list builds = 14
|
|
Dangerous builds = 0
|