forked from lijiext/lammps
44 lines
757 B
Plaintext
44 lines
757 B
Plaintext
# Ar in lj units
|
|
|
|
# simulation params in reduced units
|
|
# settable from command line
|
|
# epsilon = sigma = mass = 1.0
|
|
|
|
variable x index 5
|
|
variable y index 5
|
|
variable z index 5
|
|
variable rhostar index 0.8842
|
|
variable dt index 0.005
|
|
variable cutoff index 2.5
|
|
variable skin index 0.3
|
|
variable tinitial index 1.0
|
|
variable nthermo index 10
|
|
variable nsteps index 100
|
|
|
|
# script
|
|
|
|
units lj
|
|
atom_style atomic
|
|
|
|
lattice fcc ${rhostar}
|
|
region box block 0 $x 0 $y 0 $z
|
|
create_box 1 box
|
|
create_atoms 1 box
|
|
mass 1 1.0
|
|
|
|
velocity all create ${tinitial} 12345
|
|
|
|
pair_style lj/cut ${cutoff}
|
|
pair_coeff 1 1 1.0 1.0
|
|
|
|
neighbor ${skin} bin
|
|
neigh_modify delay 0 every 20 check no
|
|
|
|
fix 1 all nve
|
|
|
|
timestep ${dt}
|
|
|
|
thermo 10
|
|
|
|
run 100
|