forked from lijiext/lammps
51 lines
1.3 KiB
Groff
51 lines
1.3 KiB
Groff
LAMMPS (29 Jun 2012)
|
|
# 3d Lennard-Jones melt
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
region box block 0 20 0 20 0 20
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 32000 atoms
|
|
mass 1 1.0
|
|
|
|
velocity all create 1.44 87287 loop geom
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 5 every 1
|
|
|
|
fix 1 all nve
|
|
|
|
run 100
|
|
Memory usage per processor = 14.4474 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
|
|
100 0.75745998 -5.7584998 0 -4.6223453 0.20729996
|
|
Loop time of 2.56328 on 1 procs for 100 steps with 32000 atoms
|
|
|
|
Pair time (%) = 1.93274 (75.4008)
|
|
Neigh time (%) = 0.53491 (20.8682)
|
|
Comm time (%) = 0.0289466 (1.12928)
|
|
Outpt time (%) = 0.000109911 (0.0042879)
|
|
Other time (%) = 0.0665786 (2.5974)
|
|
|
|
Nlocal: 32000 ave 32000 max 32000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 19669 ave 19669 max 19669 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 1.20318e+06 ave 1.20318e+06 max 1.20318e+06 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1203176
|
|
Ave neighs/atom = 37.5992
|
|
Neighbor list builds = 11
|
|
Dangerous builds = 0
|