#---------initialization--------- units metal dimension 3 boundary p p p atom_style charge lattice diamond 3.556 region simbox block 0 2 0 2 0 2 units lattice create_box 1 simbox create_atoms 1 box units lattice mass 1 12.0 #--------force-field------------ pair_style airebo 3.0 1 1 pair_coeff * * CH.airebo C #-----------settings------------ timestep 1.0 thermo_style custom step lx ly lz vol pe press pxx pyy pzz thermo 1 #-----------settings------------ fix 1 all nve fix 2 all setforce 0.0 0.0 0.0 velocity all set 0.0 0.0 0.0 units box dump allatoms all custom 1 dump.lammpstrj id type x y z #------------run------------ fix strain all deform 1 z scale 1.2 units box run 10