units metal boundary p p p atom_style atomic read_data graphene.data ############################################################################ # Atom definition 1 region cell1 block -55.0 -55.0 -2.0 55.0 55.0 2.0 units box create_box 1 cell1 lattice cube block -52.0 -52.0 -1.0 52.0 52.0 1.0 units box fixed 0.0 0.0 0.0 0 0 0 create_atoms 1 region cube # Atom definition 2 region cell2 block -55.0 -55.0 2.0 55.0 55.0 6.0 units box create_box 2 cell2 lattice cube block -52.0 -52.0 3.0 52.0 52.0 5.0 units box fixed 0.0 0.0 4.0 0 0 0 create_atoms 2 region cube # Atom definition 3 region cell3 block -55.0 -55.0 6.0 55.0 55.0 44.0 units box create_box 3 cell3 lattice cube block -52.0 -52.0 7.0 52.0 52.0 43.0 units box create_atoms 3 region cube ############################################################################ pair_style tersoff pair_coeff * * SiC.tersoff C velocity all create 300 23652 mom yes rot yes fix 1 all npt temp 300 300 0.1 iso 0 0 1 thermo 20 thermo_style custom step temp press timestep 0.001 dump 1 all atom 10 dump.xyz run 1000