# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431141227483749*${_u_distance} variable latticeconst_converted equal 5.431141227483749*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43114122748375 Lattice spacing in x,y,z = 5.43114 5.43114 5.43114 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3114 54.3114 54.3114) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000802994 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style meam/spline pair_coeff * * ./SM_662785656123_000-files/b'Si_2.meam.spline' Si ERROR on proc 0: Invalid number of spline knots in MEAM potential file (src/USER-MISC/pair_meam_spline.cpp:650) Last command: pair_coeff * * ./SM_662785656123_000-files/b'Si_2.meam.spline' Si