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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14772 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2016-03-22 13:28:10 +00:00
parent 5f6a4fb5d8
commit 89e3f5b5a2
2 changed files with 76 additions and 0 deletions
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40
src/USER-OMP/pair_airebo_morse_omp.cpp Normal file
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/* ----------------------------------------------------------------------
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;
}

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src/USER-OMP/pair_airebo_morse_omp.h Normal file
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/* -*- 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