# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391734480858*${_u_distance} variable latticeconst_converted equal 3.521391734480858*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139173448086 Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000375986 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_971529344487_000-files/b'library.VNiTi_maisel.meam' V Ni Ti ./SM_971529344487_000-files/b'VNiTi_maisel.meam' Ni ERROR: Did not find all elements in MEAM library file (src/USER-MEAMC/pair_meamc.cpp:469) Last command: pair_coeff * * ./SM_971529344487_000-files/b'library.VNiTi_maisel.meam' V Ni Ti ./SM_971529344487_000-files/b'VNiTi_maisel.meam' Ni