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

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
variable epsilon_real equal 0.2381 #Real units, Kcal/mol
variable Kcal2J equal 4184
variable mol2N equal 1/6.022e23
variable J2eV equal 1/1.602e-19
variable epsilon_metal equal ${epsilon_real}*${Kcal2J}*${mol2N}*${J2eV}

pair_coeff   * * ${epsilon_metal} 3.405

timestep     0.004 
thermo       10 
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