#LAMMPS 7tube #----------------------------------------------------- units metal dimension 3 boundary f f p atom_style atomic #Readatom #---------------------------------------------------- read_data 7tube.txt #potential #---------------------------------------------------- pair_style airebo 3.0 1 0 pair_coeff * * CH.airebo C C C C C C C #-------------------------------------------------- #neighbor #-------------------------------------------------- neighbor 2.0 bin neigh_modify once yes #Minimization# #-------------------------------------------------- min_style cg minimize 1.0e-4 1.0e-6 10 100 reset_timestep 0 thermo 300 thermo_style custom step epair pe etotal temp evdwl run 2000 timestep 0.001 write_restart Min-cnt-res.lammps #Equlilization #------------------------------------------------- velocity all create 300.0 49284121 thermo 300 fix all all nvt temp 0.0 300.0 100.0 fix frelax all nve fix controltemp all temp/rescale 100 10.0 10.0 10.0 1.0 timestep 0.001 dump 7tube all xyz 100 7tube.xyz run 2000 #unfixing #------------------------------------------------- unfix all