# lammps input script units real dimension 3 atom_style full newton on off read_restart eq.rest include PARM.FILE reset_timestep 0 kspace_style pppm/cg 0.00001 kspace_modify mesh 20 20 20 kspace_modify order 3 neighbor 2.0 bin neigh_modify delay 4 timestep 10. fix 1 all npt temp 298.15 298.15 500.0 aniso 1.0 1.0 5000.0 couple xy dump 1 all xtc 10000 system.cg.xtc dump_modify 1 unwrap yes thermo_style custom cpu step temp pxx pyy pzz lx ly lz pe #thermo_style multi thermo 1000 restart 50000 npt.rest npt.rest run 5000000