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