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pair_buck_coul_cut_intel.h
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Tue, Aug 27, 06:02
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rLAMMPS lammps
pair_buck_coul_cut_intel.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: Rodrigo Canales (RWTH Aachen University)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle
(
buck
/
coul
/
cut
/
intel
,
PairBuckCoulCutIntel
)
#else
#ifndef LMP_PAIR_BUCK_COUL_CUT_INTEL_H
#define LMP_PAIR_BUCK_COUL_CUT_INTEL_H
#include "pair_buck_coul_cut.h"
#include "fix_intel.h"
namespace
LAMMPS_NS
{
class
PairBuckCoulCutIntel
:
public
PairBuckCoulCut
{
public:
PairBuckCoulCutIntel
(
class
LAMMPS
*
);
virtual
~
PairBuckCoulCutIntel
();
virtual
void
compute
(
int
,
int
);
void
init_style
();
typedef
struct
{
float
x
,
y
,
z
;
int
w
;
}
sng4_t
;
private:
FixIntel
*
fix
;
int
_cop
;
template
<
class
flt_t
>
class
ForceConst
;
template
<
class
flt_t
,
class
acc_t
>
void
compute
(
int
eflag
,
int
vflag
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
,
const
ForceConst
<
flt_t
>
&
fc
);
template
<
int
EFLAG
,
int
NEWTON_PAIR
,
class
flt_t
,
class
acc_t
>
void
eval
(
const
int
offload
,
const
int
vflag
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
,
const
ForceConst
<
flt_t
>
&
fc
,
const
int
astart
,
const
int
aend
);
template
<
class
flt_t
,
class
acc_t
>
void
pack_force_const
(
ForceConst
<
flt_t
>
&
fc
,
IntelBuffers
<
flt_t
,
acc_t
>
*
buffers
);
template
<
class
flt_t
>
class
ForceConst
{
public:
typedef
struct
{
flt_t
buck1
,
buck2
,
rhoinv
,
pad
;
}
c_force_t
;
typedef
struct
{
flt_t
cutsq
,
cut_ljsq
,
cut_coulsq
,
pad
;
}
c_cut_t
;
typedef
struct
{
flt_t
a
,
c
,
offset
,
pad
;
}
c_energy_t
;
_alignvar
(
flt_t
special_coul
[
4
],
64
);
_alignvar
(
flt_t
special_lj
[
4
],
64
);
c_force_t
**
c_force
;
c_energy_t
**
c_energy
;
c_cut_t
**
c_cut
;
ForceConst
()
:
_ntypes
(
0
),
_ntable
(
0
)
{}
~
ForceConst
()
{
set_ntypes
(
0
,
0
,
NULL
,
_cop
);
}
void
set_ntypes
(
const
int
ntypes
,
const
int
ntable
,
Memory
*
memory
,
const
int
cop
);
private:
int
_ntypes
,
_ntable
,
_cop
;
Memory
*
_memory
;
};
ForceConst
<
float
>
force_const_single
;
ForceConst
<
double
>
force_const_double
;
};
}
#endif
// LMP_PAIR_BUCK_COUL_CUT_INTEL_H
#endif
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