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pppm_tip4p_proxy.cpp
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Thu, Sep 26, 16:37
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Sat, Sep 28, 16:37 (2 d)
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rLAMMPS lammps
pppm_tip4p_proxy.cpp
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/* ----------------------------------------------------------------------
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)
------------------------------------------------------------------------- */
#include "pppm_tip4p_proxy.h"
#include <stdio.h>
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
PPPMTIP4PProxy
::
PPPMTIP4PProxy
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
PPPMTIP4P
(
lmp
,
narg
,
arg
),
ThrOMP
(
lmp
,
THR_KSPACE
|
THR_PROXY
)
{
need_setup
=
1
;
}
/* ---------------------------------------------------------------------- */
void
PPPMTIP4PProxy
::
setup_proxy
()
{
if
(
need_setup
)
PPPMTIP4P
::
setup
();
need_setup
=
0
;
}
/* ---------------------------------------------------------------------- */
void
PPPMTIP4PProxy
::
compute
(
int
eflag
,
int
vflag
)
{
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
{
#if defined(_OPENMP)
const
int
tid
=
omp_get_thread_num
();
#else
const
int
tid
=
0
;
#endif
ThrData
*
thr
=
fix
->
get_thr
(
tid
);
reduce_thr
(
this
,
eflag
,
vflag
,
thr
);
}
}
/* ---------------------------------------------------------------------- */
void
PPPMTIP4PProxy
::
compute_proxy
(
int
eflag
,
int
vflag
)
{
setup_proxy
();
PPPMTIP4P
::
compute
(
eflag
,
vflag
);
}
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