33 lines
668 B
Plaintext
33 lines
668 B
Plaintext
# 3d Lennard-Jones melt - MDI driver script
|
|
|
|
variable x index 5
|
|
variable y index 5
|
|
variable z index 5
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
region box block 0 $x 0 $y 0 $z
|
|
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 1 check yes
|
|
|
|
# NVE
|
|
fix 1 all nve
|
|
# NPT
|
|
#fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
|
|
|
|
thermo_style custom step temp pe etotal press vol
|
|
thermo 1
|
|
|
|
run 10
|