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pair_gayberne_intel.h
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rLAMMPS lammps
pair_gayberne_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: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle
(
gayberne
/
intel
,
PairGayBerneIntel
)
#else
#ifndef LMP_PAIR_GAYBERNE_INTEL_H
#define LMP_PAIR_GAYBERNE_INTEL_H
#include "pair_gayberne.h"
#include "fix_intel.h"
namespace
LAMMPS_NS
{
class
PairGayBerneIntel
:
public
PairGayBerne
{
public:
PairGayBerneIntel
(
class
LAMMPS
*
);
virtual
void
compute
(
int
,
int
);
void
init_style
();
private:
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
EVFLAG
,
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
cutsq
,
lj1
,
lj2
,
offset
,
sigma
,
epsilon
,
lshape
;
int
form
;
}
fc_packed1
;
typedef
struct
{
flt_t
lj3
,
lj4
;
}
fc_packed2
;
typedef
struct
{
flt_t
shape2
[
4
],
well
[
4
];
}
fc_packed3
;
_alignvar
(
flt_t
special_lj
[
4
],
64
);
_alignvar
(
flt_t
gamma
,
64
);
_alignvar
(
flt_t
upsilon
,
64
);
_alignvar
(
flt_t
mu
,
64
);
fc_packed1
**
ijc
;
fc_packed2
**
lj34
;
fc_packed3
*
ic
;
flt_t
**
rsq_form
,
**
delx_form
,
**
dely_form
,
**
delz_form
;
int
**
jtype_form
,
**
jlist_form
;
ForceConst
()
:
_ntypes
(
0
)
{}
~
ForceConst
()
{
set_ntypes
(
0
,
0
,
0
,
NULL
,
_cop
);
}
void
set_ntypes
(
const
int
ntypes
,
const
int
one_length
,
const
int
nthreads
,
Memory
*
memory
,
const
int
cop
);
private:
int
_ntypes
,
_cop
;
Memory
*
_memory
;
};
ForceConst
<
float
>
force_const_single
;
ForceConst
<
double
>
force_const_double
;
int
_max_nbors
;
double
gayberne_lj
(
const
int
i
,
const
int
j
,
double
a1
[
3
][
3
],
double
b1
[
3
][
3
],
double
g1
[
3
][
3
],
double
*
r12
,
const
double
rsq
,
double
*
fforce
,
double
*
ttor
);
FixIntel
*
fix
;
int
_cop
;
};
}
#endif
#endif
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