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pair_airebo_omp.h
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Mon, Sep 2, 02:32
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1 KB
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text/x-c
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Wed, Sep 4, 02:32 (2 d)
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rLAMMPS lammps
pair_airebo_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
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle
(
airebo
/
omp
,
PairAIREBOOMP
)
#else
#ifndef LMP_PAIR_AIREBO_OMP_H
#define LMP_PAIR_AIREBO_OMP_H
#include "pair_airebo.h"
#include "thr_omp.h"
namespace
LAMMPS_NS
{
class
PairAIREBOOMP
:
public
PairAIREBO
,
public
ThrOMP
{
public:
PairAIREBOOMP
(
class
LAMMPS
*
);
virtual
void
compute
(
int
,
int
);
virtual
double
memory_usage
();
protected:
double
bondorder_thr
(
int
i
,
int
j
,
double
rij
[
3
],
double
rijmag
,
double
VA
,
int
vflag_atom
,
ThrData
*
const
thr
);
double
bondorderLJ_thr
(
int
i
,
int
j
,
double
rij
[
3
],
double
rijmag
,
double
VA
,
double
rij0
[
3
],
double
rijmag0
,
int
vflag_atom
,
ThrData
*
const
thr
);
void
FREBO_thr
(
int
ifrom
,
int
ito
,
int
evflag
,
int
eflag
,
int
vflag_atom
,
double
*
pv0
,
ThrData
*
const
thr
);
void
FLJ_thr
(
int
ifrom
,
int
ito
,
int
evflag
,
int
eflag
,
int
vflag_atom
,
double
*
pv1
,
ThrData
*
const
thr
);
void
TORSION_thr
(
int
ifrom
,
int
ito
,
int
evflag
,
int
eflag
,
double
*
pv2
,
ThrData
*
const
thr
);
void
REBO_neigh_thr
();
};
}
#endif
#endif
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