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angle_charmm_kokkos.h
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rLAMMPS lammps
angle_charmm_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 ANGLE_CLASS
AngleStyle
(
charmm
/
kk
,
AngleCharmmKokkos
<
LMPDeviceType
>
)
AngleStyle
(
charmm
/
kk
/
device
,
AngleCharmmKokkos
<
LMPDeviceType
>
)
AngleStyle
(
charmm
/
kk
/
host
,
AngleCharmmKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_ANGLE_CHARMM_KOKKOS_H
#define LMP_ANGLE_CHARMM_KOKKOS_H
#include "angle_charmm.h"
#include "kokkos_type.h"
namespace
LAMMPS_NS
{
template
<
int
NEWTON_BOND
,
int
EVFLAG
>
struct
TagAngleCharmmCompute
{};
template
<
class
DeviceType
>
class
AngleCharmmKokkos
:
public
AngleCharmm
{
public:
typedef
DeviceType
device_type
;
typedef
EV_FLOAT
value_type
;
AngleCharmmKokkos
(
class
LAMMPS
*
);
virtual
~
AngleCharmmKokkos
();
virtual
void
compute
(
int
,
int
);
virtual
void
coeff
(
int
,
char
**
);
template
<
int
NEWTON_BOND
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagAngleCharmmCompute
<
NEWTON_BOND
,
EVFLAG
>
,
const
int
&
,
EV_FLOAT
&
)
const
;
template
<
int
NEWTON_BOND
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagAngleCharmmCompute
<
NEWTON_BOND
,
EVFLAG
>
,
const
int
&
)
const
;
//template<int NEWTON_BOND>
KOKKOS_INLINE_FUNCTION
void
ev_tally
(
EV_FLOAT
&
ev
,
const
int
i
,
const
int
j
,
const
int
k
,
F_FLOAT
&
eangle
,
F_FLOAT
*
f1
,
F_FLOAT
*
f3
,
const
F_FLOAT
&
delx1
,
const
F_FLOAT
&
dely1
,
const
F_FLOAT
&
delz1
,
const
F_FLOAT
&
delx2
,
const
F_FLOAT
&
dely2
,
const
F_FLOAT
&
delz2
)
const
;
protected:
class
NeighborKokkos
*
neighborKK
;
typedef
ArrayTypes
<
DeviceType
>
AT
;
typename
AT
::
t_x_array_randomread
x
;
typename
Kokkos
::
View
<
double
*
[
3
],
typename
AT
::
t_f_array
::
array_layout
,
DeviceType
,
Kokkos
::
MemoryTraits
<
Kokkos
::
Atomic
>
>
f
;
typename
AT
::
t_int_2d
anglelist
;
Kokkos
::
DualView
<
E_FLOAT
*
,
Kokkos
::
LayoutRight
,
DeviceType
>
k_eatom
;
Kokkos
::
DualView
<
F_FLOAT
*
[
6
],
Kokkos
::
LayoutRight
,
DeviceType
>
k_vatom
;
Kokkos
::
View
<
E_FLOAT
*
,
Kokkos
::
LayoutRight
,
DeviceType
,
Kokkos
::
MemoryTraits
<
Kokkos
::
Atomic
>
>
d_eatom
;
Kokkos
::
View
<
F_FLOAT
*
[
6
],
Kokkos
::
LayoutRight
,
DeviceType
,
Kokkos
::
MemoryTraits
<
Kokkos
::
Atomic
>
>
d_vatom
;
int
nlocal
,
newton_bond
;
int
eflag
,
vflag
;
typename
AT
::
t_ffloat_1d
d_k
;
typename
AT
::
t_ffloat_1d
d_theta0
;
typename
AT
::
t_ffloat_1d
d_k_ub
;
typename
AT
::
t_ffloat_1d
d_r_ub
;
virtual
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/
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