diff --git a/src/USER-OMP/pair_airebo_morse_omp.cpp b/src/USER-OMP/pair_airebo_morse_omp.cpp new file mode 100644 index 0000000000..82f5550e0d --- /dev/null +++ b/src/USER-OMP/pair_airebo_morse_omp.cpp @@ -0,0 +1,40 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include "pair_airebo_morse_omp.h" +#include "error.h" +#include "force.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairAIREBOMorseOMP::PairAIREBOMorseOMP(LAMMPS *lmp) : PairAIREBOOMP(lmp) {} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairAIREBOMorseOMP::settings(int narg, char **arg) +{ + if (narg != 1 && narg != 3) error->all(FLERR,"Illegal pair_style command"); + + cutlj = force->numeric(FLERR,arg[0]); + + if (narg == 3) { + ljflag = force->inumeric(FLERR,arg[1]); + torflag = force->inumeric(FLERR,arg[2]); + } + + morseflag = 1; +} diff --git a/src/USER-OMP/pair_airebo_morse_omp.h b/src/USER-OMP/pair_airebo_morse_omp.h new file mode 100644 index 0000000000..3e86f100b9 --- /dev/null +++ b/src/USER-OMP/pair_airebo_morse_omp.h @@ -0,0 +1,36 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(airebo/morse/omp,PairAIREBOMorseOMP) + +#else + +#ifndef LMP_PAIR_AIREBO_MORSE_OMP_H +#define LMP_PAIR_AIREBO_MORSE_OMP_H + +#include "pair_airebo_omp.h" + +namespace LAMMPS_NS { + +class PairAIREBOMorseOMP : public PairAIREBOOMP { + public: + PairAIREBOMorseOMP(class LAMMPS *); + virtual void settings(int, char **); +}; + +} + +#endif +#endif