# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302537143230438*${_u_distance} variable latticeconst_converted equal 3.302537143230438*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30253714323044 Lattice spacing in x,y,z = 3.30254 3.30254 3.30254 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0254 33.0254 33.0254) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000307083 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style polymorphic pair_coeff * * ./SM_453737875254_000-files/b'CuTa_eam.poly' Ta Reading potential file ./SM_453737875254_000-files/b'CuTa_eam.poly' with DATE: 2015-12-09 ERROR: Incorrect number of elements in potential file (src/MANYBODY/pair_polymorphic.cpp:588) Last command: pair_coeff * * ./SM_453737875254_000-files/b'CuTa_eam.poly' Ta