1# Ar in lj units 2 3# simulation params in reduced units 4# settable from command line 5# epsilon = sigma = mass = 1.0 6 7variable x index 5 8variable y index 5 9variable z index 5 10variable rhostar index 0.8842 11variable dt index 0.005 12variable cutoff index 2.5 13variable skin index 0.3 14variable tinitial index 1.0 15variable nthermo index 10 16variable nsteps index 100 17 18# script 19 20units lj 21atom_style atomic 22 23lattice fcc ${rhostar} 24region box block 0 $x 0 $y 0 $z 25create_box 1 box 26create_atoms 1 box 27mass 1 1.0 28 29velocity all create ${tinitial} 12345 30 31pair_style lj/cut ${cutoff} 32pair_coeff 1 1 1.0 1.0 33 34neighbor ${skin} bin 35neigh_modify delay 0 every 20 check no 36 37fix 1 all nve 38 39timestep ${dt} 40 41thermo 10 42 43run 100 44