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pair_cdeam_omp.h
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Sun, Aug 11, 08:18
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Tue, Aug 13, 08:18 (1 d, 23 h)
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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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