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pair_lj_gromacs_coul_gromacs_omp.h
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Thu, Sep 5, 07:52
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rLAMMPS lammps
pair_lj_gromacs_coul_gromacs_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(lj/gromacs/coul/gromacs/omp,PairLJGromacsCoulGromacsOMP)
#else
#ifndef LMP_PAIR_LJ_GROMACS_COUL_GROMACS_OMP_H
#define LMP_PAIR_LJ_GROMACS_COUL_GROMACS_OMP_H
#include "pair_lj_gromacs_coul_gromacs.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairLJGromacsCoulGromacsOMP : public PairLJGromacsCoulGromacs, public ThrOMP {
public:
PairLJGromacsCoulGromacsOMP(class LAMMPS *);
virtual void compute(int, int);
virtual double memory_usage();
private:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
void eval(int ifrom, int ito, ThrData * const thr);
};
}
#endif
#endif
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