forked from lijiext/lammps
54 lines
1.2 KiB
Plaintext
54 lines
1.2 KiB
Plaintext
|
# 3d Lennard-Jones melt
|
||
|
|
|
||
|
|
units lj
|
||
|
|
atom_style atomic
|
||
|
|
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
|
||
|
|
|
||
|
|
velocity all create 1.0 87287
|
||
|
|
|
||
|
|
pair_style lj/cut 2.5
|
||
|
|
pair_coeff * * 1.0 1.0 2.5
|
||
|
|
pair_coeff * 2 1.0 1.0 5.0
|
||
|
|
|
||
|
|
neighbor 0.3 bin
|
||
|
|
neigh_modify every 2 delay 4 check yes
|
||
|
|
fix p all property/atom d_WEIGHT
|
||
|
|
fix 0 all balance 50 1.0 shift x 5 1.0 &
|
||
|
|
weight neigh 0.8 weight store WEIGHT
|
||
|
|
compute p all property/atom d_WEIGHT
|
||
|
|
variable maximb equal f_0[1]
|
||
|
|
variable iter equal f_0[2]
|
||
|
|
variable prev equal f_0[3]
|
||
|
|
variable final equal f_0
|
||
|
|
|
||
|
|
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||
|
|
|
||
|
|
fix 1 all nve
|
||
|
|
|
||
|
|
#dump id all atom 50 dump.melt
|
||
|
|
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||
|
|
|
||
|
|
#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.mp4 c_p type &
|
||
|
|
# axes yes 0.8 0.02 view 60 -30
|
||
|
|
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
|
||
|
|
|
||
|
|
thermo 50
|
||
|
|
run 500
|
||
|
|
run 500
|
||
|
|
run 500
|
||
|
|
run 500
|
||
|
|
|