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pppm_tip4p_omp.h
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Sun, Sep 15, 12:05
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rLAMMPS lammps
pppm_tip4p_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.
------------------------------------------------------------------------- */
#ifdef KSPACE_CLASS
KSpaceStyle
(
pppm
/
tip4p
/
omp
,
PPPMTIP4POMP
)
#else
#ifndef LMP_PPPM_TIP4P_OMP_H
#define LMP_PPPM_TIP4P_OMP_H
#include "pppm_tip4p.h"
#include "thr_omp.h"
namespace
LAMMPS_NS
{
class
PPPMTIP4POMP
:
public
PPPMTIP4P
,
public
ThrOMP
{
public:
PPPMTIP4POMP
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
PPPMTIP4POMP
()
{};
virtual
void
compute
(
int
,
int
);
protected:
virtual
void
allocate
();
virtual
void
deallocate
();
virtual
void
compute_gf_ik
();
virtual
void
compute_gf_ad
();
virtual
void
particle_map
();
virtual
void
make_rho
();
// XXX: not (yet) multi-threaded
virtual
void
fieldforce_ik
();
virtual
void
fieldforce_ad
();
// virtual void fieldforce_peratom(); XXX: need to benchmark first.
private:
void
compute_rho1d_thr
(
FFT_SCALAR
*
const
*
const
,
const
FFT_SCALAR
&
,
const
FFT_SCALAR
&
,
const
FFT_SCALAR
&
);
void
compute_drho1d_thr
(
FFT_SCALAR
*
const
*
const
,
const
FFT_SCALAR
&
,
const
FFT_SCALAR
&
,
const
FFT_SCALAR
&
);
void
find_M_thr
(
const
int
,
int
&
,
int
&
,
dbl3_t
&
);
// void slabcorr(int); // XXX: not (yet) multi-threaded
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Kspace style pppm/tip4p/omp requires newton on
Self-explanatory.
*/
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