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pair_lj_gromacs_coul_gromacs_omp.h
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Fri, Aug 23, 02:15
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Sun, Aug 25, 02:15 (2 d)
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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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