mirror of https://github.com/lammps/lammps.git
27 lines
409 B
Plaintext
27 lines
409 B
Plaintext
# 3d Lennard-Jones melt
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc 0.8442
|
|
region box block 0 10 0 10 0 10
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
mass 1 1.0
|
|
|
|
velocity all create 3.0 87287
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff 1 1 1.0 1.0 2.5
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify every 20 delay 0 check no
|
|
|
|
fix 1 all nve
|
|
|
|
# IMD setup.
|
|
fix comm all imd 5678 unwrap off fscale 20.0 trate 10
|
|
|
|
thermo 500
|
|
run 500000
|