35 lines
630 B
Plaintext
35 lines
630 B
Plaintext
# 3d Lennard-Jones melt
|
|
|
|
variable x index 1
|
|
variable y index 1
|
|
variable z index 1
|
|
|
|
variable xx equal 20*$x
|
|
variable yy equal 20*$y
|
|
variable zz equal 20*$z
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
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
|
|
|
|
#dump 1 all custom 100 lj.dump id type x y z vx vy vz
|
|
dump 1 all custom/adios 100 lj_dump.bp id type x y z vx vy vz
|
|
|
|
thermo 100
|
|
run 1000
|