# test compatibability of model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 with lammps # test pair_style hybrid KIM is working units metal dimension 3 # NO periodical BC MUST applied for KIM could NOT handle ghost atoms in creating box, etc. boundary f f f #neighbor nsq atom_style atomic units metal lattice fcc 5.31 region box block 0 26 0 26 0 26 create_box 2 box # create Argroup & CgroupC group seperately region Argroup sphere 10 10 10 5 side in region Cgroup sphere 20 20 20 5 side in mass 1 39.95 mass 2 12 create_atoms 1 region Argroup basis 1 1 create_atoms 2 region Cgroup basis 1 1 neighbor 2.0 bin neigh_modify delay 0 every 1 check yes # NO interaction between C & Ar pair_style hybrid/overlay kim LAMMPSvirial model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 airebo 3.0 pair_coeff * * kim Ar NULL pair_coeff * * airebo CH.airebo NULL C pair_coeff 1 2 none group Arround region Argroup group Cround region Cgroup fix 1 all nve dump 2 all image 250 image.*.jpg type type zoom 1.6 adiam 1.5 dump_modify 2 pad 4 run 500