units real atom_style atomic boundary p p p pair_style sw read_data basal.data pair_coeff * * mW.sw mW newton on timestep 5 thermo_style custom step temp pe etotal enthalpy press thermo 1 thermo_modify flush yes fix 1 all plumed plumedfile plumed.dat outfile p.log dump 3 all custom 1 test.lammpstrj id type xs ys zs run 0 unfix 1