units metal dimension 3 atom_style atomic boundary p p p read_data data.graphinecnt #force field pair_style airebo 3 1 1 pair_coeff * * CH.airebo C timestep 0.001 region 1 block 0 100 0 60 0 120 group whl region 1 group cnt id >= 2304 group pull id >= 2796 group eyeon subtract cnt pull group graphine subtract all cnt fix 1 graphine setforce 0.0 0.0 0.0 minimize 1.0e-10 1.0e-10 5000 5000 velocity all create 0.01 19870301 dist gaussian units box fix 2 all nvt temp 0.01 0.01 0.1 thermo_style custom step temp etotal enthalpy thermo 100 run 10000 unfix 2 velocity pull set 0.0 0.0 0.0 fix 3 pull setforce 0.0 0.0 0.0 fix 4 whl nvt temp 0.01 0.01 0.1 compute d eyeon property/atom fz compute s eyeon reduce sum c_d variable f equal c_s fix 5 eyeon ave/time 100 100 10000 v_f file interactive_force.profile thermo_style custom step temp etotal enthalpy v_f dump traj all atom 100 whole.lammpstrj dump trak cnt atom 100 cnt.lammpstrj label forloop variable i loop 180 displace_atoms pull move 0 0 0.25 units box run 10000 next i jump in.graphinecnt forloop