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pair_eam_kokkos.h
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rLAMMPS lammps
pair_eam_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
(
eam
/
kk
,
PairEAMKokkos
<
LMPDeviceType
>
)
PairStyle
(
eam
/
kk
/
device
,
PairEAMKokkos
<
LMPDeviceType
>
)
PairStyle
(
eam
/
kk
/
host
,
PairEAMKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_PAIR_EAM_KOKKOS_H
#define LMP_PAIR_EAM_KOKKOS_H
#include <stdio.h>
#include "pair_kokkos.h"
#include "pair_eam.h"
#include "neigh_list_kokkos.h"
namespace
LAMMPS_NS
{
struct
TagPairEAMPackForwardComm
{};
struct
TagPairEAMUnpackForwardComm
{};
struct
TagPairEAMInitialize
{};
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
>
struct
TagPairEAMKernelA
{};
template
<
int
EFLAG
>
struct
TagPairEAMKernelB
{};
template
<
int
EFLAG
>
struct
TagPairEAMKernelAB
{};
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
struct
TagPairEAMKernelC
{};
template
<
class
DeviceType
>
class
PairEAMKokkos
:
public
PairEAM
{
public:
enum
{
EnabledNeighFlags
=
FULL
|
HALFTHREAD
|
HALF
};
enum
{
COUL_FLAG
=
0
};
typedef
DeviceType
device_type
;
typedef
ArrayTypes
<
DeviceType
>
AT
;
typedef
EV_FLOAT
value_type
;
PairEAMKokkos
(
class
LAMMPS
*
);
virtual
~
PairEAMKokkos
();
virtual
void
compute
(
int
,
int
);
void
init_style
();
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMPackForwardComm
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMUnpackForwardComm
,
const
int
&
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMInitialize
,
const
int
&
)
const
;
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMKernelA
<
NEIGHFLAG
,
NEWTON_PAIR
>
,
const
int
&
)
const
;
template
<
int
EFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMKernelB
<
EFLAG
>
,
const
int
&
,
EV_FLOAT
&
)
const
;
template
<
int
EFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMKernelB
<
EFLAG
>
,
const
int
&
)
const
;
template
<
int
EFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMKernelAB
<
EFLAG
>
,
const
int
&
,
EV_FLOAT
&
)
const
;
template
<
int
EFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMKernelAB
<
EFLAG
>
,
const
int
&
)
const
;
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMKernelC
<
NEIGHFLAG
,
NEWTON_PAIR
,
EVFLAG
>
,
const
int
&
,
EV_FLOAT
&
)
const
;
template
<
int
NEIGHFLAG
,
int
NEWTON_PAIR
,
int
EVFLAG
>
KOKKOS_INLINE_FUNCTION
void
operator
()(
TagPairEAMKernelC
<
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
;
virtual
int
pack_forward_comm_kokkos
(
int
,
DAT
::
tdual_int_2d
,
int
,
DAT
::
tdual_xfloat_1d
&
,
int
,
int
*
);
virtual
void
unpack_forward_comm_kokkos
(
int
,
int
,
DAT
::
tdual_xfloat_1d
&
);
virtual
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
virtual
void
unpack_forward_comm
(
int
,
int
,
double
*
);
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
protected:
void
cleanup_copy
();
typename
AT
::
t_x_array_randomread
x
;
typename
AT
::
t_f_array
f
;
typename
AT
::
t_int_1d_randomread
type
;
typename
AT
::
t_tagint_1d
tag
;
DAT
::
tdual_efloat_1d
k_eatom
;
DAT
::
tdual_virial_array
k_vatom
;
DAT
::
t_efloat_1d
d_eatom
;
DAT
::
t_virial_array
d_vatom
;
DAT
::
tdual_ffloat_1d
k_rho
;
DAT
::
tdual_ffloat_1d
k_fp
;
DAT
::
t_ffloat_1d
d_rho
;
typename
AT
::
t_ffloat_1d
v_rho
;
DAT
::
t_ffloat_1d
d_fp
;
HAT
::
t_ffloat_1d
h_rho
;
HAT
::
t_ffloat_1d
h_fp
;
DAT
::
t_int_1d_randomread
d_type2frho
;
DAT
::
t_int_2d_randomread
d_type2rhor
;
DAT
::
t_int_2d_randomread
d_type2z2r
;
typedef
Kokkos
::
DualView
<
F_FLOAT4
**
,
Kokkos
::
LayoutLeft
,
DeviceType
>
tdual_ffloat4
;
typedef
typename
tdual_ffloat4
::
t_dev_const_randomread
t_ffloat4_randomread
;
typedef
typename
tdual_ffloat4
::
t_host
t_host_ffloat4
;
t_ffloat4_randomread
d_frho_spline_a
,
d_frho_spline_b
;
t_ffloat4_randomread
d_rhor_spline_a
,
d_rhor_spline_b
;
t_ffloat4_randomread
d_z2r_spline_a
,
d_z2r_spline_b
;
void
interpolate
(
int
,
double
,
double
*
,
t_host_ffloat4
,
t_host_ffloat4
,
int
);
virtual
void
file2array
();
void
array2spline
();
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;
int
iswap
;
int
first
;
typename
AT
::
t_int_2d
d_sendlist
;
typename
AT
::
t_xfloat_1d_um
v_buf
;
int
neighflag
,
newton_pair
;
int
nlocal
,
nall
,
eflag
,
vflag
;
friend
void
pair_virial_fdotr_compute
<
PairEAMKokkos
>
(
PairEAMKokkos
*
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Cannot use chosen neighbor list style with pair eam/kk
That style is not supported by Kokkos.
*/
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