forked from lijiext/lammps
48 lines
948 B
Plaintext
48 lines
948 B
Plaintext
|
# 3d Lennard-Jones melt
|
||
|
|
|
||
|
|
units lj
|
||
|
|
#atom_style charge
|
||
|
|
processors * 1 1
|
||
|
|
|
||
|
|
lattice fcc 0.8442
|
||
|
|
region box block 0 10 0 10 0 10
|
||
|
|
create_box 3 box
|
||
|
|
create_atoms 1 box
|
||
|
|
mass * 1.0
|
||
|
|
|
||
|
|
region long block 3 6 0 10 0 10
|
||
|
|
set region long type 2
|
||
|
|
#set type 1:2 charge 0.0
|
||
|
|
|
||
|
|
velocity all create 1.0 87287
|
||
|
|
|
||
|
|
pair_style lj/long/coul/long long off 2.5
|
||
|
|
pair_coeff * * 1.0 1.0 2.5
|
||
|
|
pair_coeff * 2 1.0 1.0 5.0
|
||
|
|
|
||
|
|
kspace_style pppm/disp 1.0e-4
|
||
|
|
kspace_modify gewald/disp 0.1
|
||
|
|
|
||
|
|
neighbor 0.3 bin
|
||
|
|
neigh_modify every 2 delay 4 check yes
|
||
|
|
|
||
|
|
group fast type 1
|
||
|
|
group slow type 2
|
||
|
|
fix 0 all balance 20 1.0 shift x 5 1.0 &
|
||
|
|
weight group 2 fast 1.0 slow 2.0 weight time 0.66
|
||
|
|
|
||
|
|
fix 1 all nve
|
||
|
|
|
||
|
|
#dump id all atom 50 dump.melt
|
||
|
|
|
||
|
|
#dump 2 all image 25 image.*.jpg type type &
|
||
|
|
# axes yes 0.8 0.02 view 60 -30
|
||
|
|
#dump_modify 2 pad 3
|
||
|
|
|
||
|
|
#dump 3 all movie 25 movie.mpg type type &
|
||
|
|
# axes yes 0.8 0.02 view 60 -30
|
||
|
|
#dump_modify 3 pad 3
|
||
|
|
|
||
|
|
thermo 50
|
||
|
|
run 500
|