forked from lijiext/lammps
53 lines
1.3 KiB
Groff
53 lines
1.3 KiB
Groff
LAMMPS (29 Jun 2012)
|
|
# DPD benchmark
|
|
|
|
units lj
|
|
atom_style atomic
|
|
communicate single vel yes
|
|
|
|
lattice fcc 3.0
|
|
Lattice spacing in x,y,z = 1.10064 1.10064 1.10064
|
|
region box block 0 20 0 20 0 20
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 32000 atoms
|
|
mass 1 1.0
|
|
|
|
velocity all create 1.0 87287 loop geom
|
|
|
|
pair_style dpd 1.0 1.0 928948
|
|
pair_coeff 1 1 25.0 4.5
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify delay 0 every 1
|
|
|
|
fix 1 all nve
|
|
timestep 0.04
|
|
|
|
run 100
|
|
Memory usage per processor = 11.134 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1 3.6872574 0 5.1872105 28.880274
|
|
100 1.0246036 4.5727353 0 6.1095927 23.859969
|
|
Loop time of 3.91185 on 1 procs for 100 steps with 32000 atoms
|
|
|
|
Pair time (%) = 1.94669 (49.7639)
|
|
Neigh time (%) = 1.80933 (46.2524)
|
|
Comm time (%) = 0.0754168 (1.92791)
|
|
Outpt time (%) = 0.00010705 (0.00273656)
|
|
Other time (%) = 0.0803113 (2.05303)
|
|
|
|
Nlocal: 32000 ave 32000 max 32000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 14981 ave 14981 max 14981 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 660587 ave 660587 max 660587 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 660587
|
|
Ave neighs/atom = 20.6433
|
|
Neighbor list builds = 50
|
|
Dangerous builds = 0
|