# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.190829627215862*${_u_distance} variable latticeconst_converted equal 3.190829627215862*1 lattice bcc ${latticeconst_converted} lattice bcc 3.19082962721586 Lattice spacing in x,y,z = 3.19083 3.19083 3.19083 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.9083 31.9083 31.9083) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000225067 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style meam/spline pair_coeff * * ./SM_631352869360_000-files/b'coeff.W.splineMEAM.InterstitialFit.meam.spline' W 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_631352869360_000-files/b'coeff.W.splineMEAM.InterstitialFit.meam.spline' W