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pair_coul_wolf_kokkos.h
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rLAMMPS lammps
pair_coul_wolf_kokkos.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 PAIR_CLASS
PairStyle
(
coul
/
wolf
/
kk
,
PairCoulWolfKokkos
<
LMPDeviceType
>
)
PairStyle
(
coul
/
wolf
/
kk
/
device
,
PairCoulWolfKokkos
<
LMPDeviceType
>
)
PairStyle
(
coul
/
wolf
/
kk
/
host
,
PairCoulWolfKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_PAIR_COUL_WOLF_KOKKOS_H
#define LMP_PAIR_COUL_WOLF_KOKKOS_H
#include "pair_kokkos.h"
#include "pair_coul_wolf.h"
#include "neigh_list_kokkos.h"
namespace
LAMMPS_NS
{
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
struct
TagPairCoulWolfKernelA
{};
template
<
class
DeviceType
>
class
PairCoulWolfKokkos
:
public
PairCoulWolf
{
public:
enum
{
EnabledNeighFlags
=
FULL
|
HALFTHREAD
|
HALF
};
enum
{
COUL_FLAG
=
1
};
typedef
DeviceType
device_type
;
typedef
EV_FLOAT
value_type
;
PairCoulWolfKokkos
(
class
LAMMPS
*
);
~
PairCoulWolfKokkos
();
void
compute
(
int
,
int
);
void
init_style
();
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairCoulWolfKernelA
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
,
const
int
&
,
EV_FLOAT
&
)
const
;
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairCoulWolfKernelA
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
,
const
int
&
)
const
;
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
>
KOKKOS_INLINE_FUNCTION
void
ev_tally
(
EV_FLOAT
&
ev
,
const
int
&
i
,
const
int
&
j
,
const
F_FLOAT
&
epair
,
const
F_FLOAT
&
fpair
,
const
F_FLOAT
&
delx
,
const
F_FLOAT
&
dely
,
const
F_FLOAT
&
delz
)
const
;
KOKKOS_INLINE_FUNCTION
int
sbmask
(
const
int
&
j
)
const
;
protected:
typename
ArrayTypes
<
DeviceType
>::
t_x_array_randomread
x
;
typename
ArrayTypes
<
DeviceType
>::
t_f_array
f
;
typename
ArrayTypes
<
DeviceType
>::
t_float_1d_randomread
q
;
DAT
::
tdual_efloat_1d
k_eatom
;
DAT
::
tdual_virial_array
k_vatom
;
DAT
::
t_efloat_1d
d_eatom
;
DAT
::
t_virial_array
d_vatom
;
int
neighflag
,
newton_pair
;
int
nlocal
,
nall
,
eflag
,
vflag
;
double
e_shift
,
f_shift
;
double
special_coul
[
4
];
double
qqrd2e
;
typename
ArrayTypes
<
DeviceType
>::
t_neighbors_2d
d_neighbors
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d_randomread
d_ilist
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d_randomread
d_numneigh
;
//NeighListKokkos<DeviceType> k_list;
friend
void
pair_virial_fdotr_compute
<
PairCoulWolfKokkos
>
(
PairCoulWolfKokkos
*
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Cannot use chosen neighbor list style with coul/wolf/kk
That style is not supported by Kokkos.
*/
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