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pair_eim_omp.h
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Sat, Nov 16, 14:00
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text/x-c
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Mon, Nov 18, 14:00 (1 d, 23 h)
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rLAMMPS lammps
pair_eim_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
(
eim
/
omp
,
PairEIMOMP
)
#else
#ifndef LMP_PAIR_EIM_OMP_H
#define LMP_PAIR_EIM_OMP_H
#include "pair_eim.h"
#include "thr_omp.h"
namespace
LAMMPS_NS
{
class
PairEIMOMP
:
public
PairEIM
,
public
ThrOMP
{
public:
PairEIMOMP
(
class
LAMMPS
*
);
virtual
void
compute
(
int
,
int
);
virtual
double
memory_usage
();
private:
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_PAIR
>
void
eval
(
double
**
f
,
double
*
rho_t
,
double
*
fp_t
,
int
iifrom
,
int
iito
,
int
tid
);
};
}
#endif
#endif
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