# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.866007231175899*${_u_distance} variable latticeconst_converted equal 2.866007231175899*1 lattice bcc ${latticeconst_converted} lattice bcc 2.8660072311759 Lattice spacing in x,y,z = 2.86601 2.86601 2.86601 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000301123 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Cr pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Cr ERROR: Incorrect element names in EAM potential file (src/MANYBODY/pair_eam_fs.cpp:152) Last command: pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' Cr