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pair_lj_long_tip4p_long_omp.h
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Created
Sun, Sep 15, 07:36
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Tue, Sep 17, 07:36 (1 d, 23 h)
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rLAMMPS lammps
pair_lj_long_tip4p_long_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
/
long
/
tip4p
/
long
/
omp
,
PairLJLongTIP4PLongOMP
)
#else
#ifndef LMP_PAIR_LJ_LONG_TIP4P_LONG_OMP_H
#define LMP_PAIR_LJ_LONG_TIP4P_LONG_OMP_H
#include "pair_lj_long_tip4p_long.h"
#include "thr_omp.h"
namespace
LAMMPS_NS
{
class
PairLJLongTIP4PLongOMP
:
public
PairLJLongTIP4PLong
,
public
ThrOMP
{
public:
PairLJLongTIP4PLongOMP
(
class
LAMMPS
*
);
virtual
~
PairLJLongTIP4PLongOMP
();
virtual
void
compute
(
int
,
int
);
virtual
void
compute_inner
();
virtual
void
compute_middle
();
virtual
void
compute_outer
(
int
,
int
);
virtual
double
memory_usage
();
private:
dbl3_t
*
newsite_thr
;
int3_t
*
hneigh_thr
;
template
<
const
int
EVFLAG
,
const
int
EFLAG
,
const
int
NEWTON_PAIR
,
const
int
CTABLE
,
const
int
LJTABLE
,
const
int
ORDER1
,
const
int
ORDER6
>
void
eval
(
int
,
int
,
ThrData
*
const
);
template
<
const
int
EVFLAG
,
const
int
EFLAG
,
const
int
NEWTON_PAIR
,
const
int
CTABLE
,
const
int
LJTABLE
,
const
int
ORDER1
,
const
int
ORDER6
>
void
eval_outer
(
int
,
int
,
ThrData
*
const
);
void
eval_inner
(
int
,
int
,
ThrData
*
const
);
void
eval_middle
(
int
,
int
,
ThrData
*
const
);
void
compute_newsite_thr
(
const
dbl3_t
&
,
const
dbl3_t
&
,
const
dbl3_t
&
,
dbl3_t
&
)
const
;
};
}
#endif
#endif
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