forked from lijiext/lammps
35 lines
435 B
Plaintext
35 lines
435 B
Plaintext
units metal
|
|
dimension 3
|
|
boundary p f p
|
|
|
|
atom_style atomic
|
|
neighbor 2.0 bin
|
|
|
|
# create geometry
|
|
|
|
lattice sc 10
|
|
region box block 0 10 0 10 0 10
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
|
|
mass 1 39.95
|
|
|
|
# LJ potentials
|
|
|
|
pair_style lj/cut 8.5
|
|
pair_coeff * * 0.01 3.4 8.5
|
|
|
|
# initial velocities
|
|
|
|
velocity all create 300 482748
|
|
fix 1 all nve
|
|
|
|
# specular reflection
|
|
|
|
fix ywalls all wall/reflect ylo EDGE yhi EDGE
|
|
|
|
# run
|
|
|
|
thermo 1000
|
|
run 10000
|