#initialization boundary p p f units metal atom_style atomic #Atom Definition read_data data.cnt.txt #Settings pair_style airebo 3.0 pair_coeff * * C:\LAMMPS\CH.airebo.txt C group lower id >= 1361 group upper id <= 40 group cnt type == 1 group boundary union lower upper group body subtract all boundary fix 1 cnt nvt temp 300.0 300.0 0.5 velocity upper set 0.0 0.0 5.0 units box velocity lower set 0.0 0.0 -5.0 units box dump 1 all xyz 10 cntcoord2.xyz dump 2 upper custom 100 dump.myforceup id type z fz dump 3 lower custom 100 dump.myforcedown id type z fz run 100000