# Sample LAMMPS input script for thermal conductivity of solid Ar 
echo both
units       real

dimension    3
boundary     p p p
lattice      fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region       box block 0 4 0 4 0 4
create_box   1 box
create_atoms 1 box
mass	     1 39.948
pair_style   lj/cut 13.0

pair_coeff   * * 0.2381 3.405
timestep     4 
thermo	     10 

# equilibration and thermalization 
thermo_style custom step press vol etotal
fix 1 all box/relax iso 0.0 vmax 0.001
minimize 0.0 0.0 1000 1000