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pair_cdeam_omp.h
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Sun, Sep 1, 22:07
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rLAMMPS lammps
pair_cdeam_omp.h
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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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(eam/cd/omp,PairCDEAM_OneSiteOMP)
PairStyle(eam/cd/old/omp,PairCDEAM_TwoSiteOMP)
#else
#ifndef LMP_PAIR_CDEAM_OMP_H
#define LMP_PAIR_CDEAM_OMP_H
#include "pair_cdeam.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairCDEAMOMP : public PairCDEAM, public ThrOMP {
public:
PairCDEAMOMP(class LAMMPS *, int);
virtual void compute(int, int);
virtual double memory_usage();
private:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR, int CDEAMVERSION>
void eval(int iifrom, int iito, ThrData * const thr);
};
/// The one-site concentration formulation of CD-EAM.
class PairCDEAM_OneSiteOMP : public PairCDEAMOMP
{
public:
/// Constructor.
PairCDEAM_OneSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairCDEAMOMP(lmp, 1) {}
};
/// The two-site concentration formulation of CD-EAM.
class PairCDEAM_TwoSiteOMP : public PairCDEAMOMP
{
public:
/// Constructor.
PairCDEAM_TwoSiteOMP(class LAMMPS* lmp) : PairEAM(lmp), PairCDEAMOMP(lmp, 2) {}
};
}
#endif
#endif
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