forked from lijiext/lammps
58 lines
1.5 KiB
Groff
58 lines
1.5 KiB
Groff
|
LAMMPS (21 May 2008)
|
||
|
|
# 3d Lennard-Jones melt
|
||
|
|
|
||
|
|
variable x index 20
|
||
|
|
variable y index 20
|
||
|
|
variable z index 20
|
||
|
|
|
||
|
|
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 $x 0 $y 0 $z
|
||
|
|
region box block 0 20 0 $y 0 $z
|
||
|
|
region box block 0 20 0 20 0 $z
|
||
|
|
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 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 0 every 20 check no
|
||
|
|
|
||
|
|
fix 1 all nve
|
||
|
|
|
||
|
|
run 100
|
||
|
|
Memory usage per processor = 11.5405 Mbytes
|
||
|
|
Step Temp E_pair E_mol TotEng Press
|
||
|
|
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
|
||
|
|
100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
|
||
|
|
Loop time of 4.30842 on 1 procs for 100 steps with 32000 atoms
|
||
|
|
|
||
|
|
Pair time (%) = 3.71423 (86.2085)
|
||
|
|
Neigh time (%) = 0.365841 (8.49129)
|
||
|
|
Comm time (%) = 0.0606368 (1.4074)
|
||
|
|
Outpt time (%) = 0.000224113 (0.00520175)
|
||
|
|
Other time (%) = 0.167493 (3.88757)
|
||
|
|
|
||
|
|
Nlocal: 32000 ave 32000 max 32000 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 19657 ave 19657 max 19657 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 1.20283e+06 ave 1.20283e+06 max 1.20283e+06 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 1202833
|
||
|
|
Ave neighs/atom = 37.5885
|
||
|
|
Neighbor list builds = 5
|
||
|
|
Dangerous builds = 0
|