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pppm_tip4p_proxy.cpp
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Wed, Jul 16, 07:15

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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