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pair_table_rx_kokkos.h
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rLAMMPS lammps
pair_table_rx_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
(
table
/
rx
/
kk
,
PairTableRXKokkos
<
LMPDeviceType
>
)
PairStyle
(
table
/
rx
/
kk
/
device
,
PairTableRXKokkos
<
LMPDeviceType
>
)
PairStyle
(
table
/
rx
/
kk
/
host
,
PairTableRXKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_PAIR_TABLE_RX_KOKKOS_H
#define LMP_PAIR_TABLE_RX_KOKKOS_H
#include "pair_table_kokkos.h"
#include "kokkos_few.h"
namespace
LAMMPS_NS
{
template
<
class
DeviceType
>
class
PairTableRXKokkos
:
public
PairTable
{
public:
enum
{
EnabledNeighFlags
=
FULL
|
HALFTHREAD
|
HALF
|
N2
};
typedef
DeviceType
device_type
;
PairTableRXKokkos
(
class
LAMMPS
*
);
virtual
~
PairTableRXKokkos
();
virtual
void
compute
(
int
,
int
);
template
<
int
TABSTYLE
>
void
compute_style
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
double
init_one
(
int
,
int
);
virtual
double
single
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
&
);
void
init_style
();
struct
TableDeviceConst
{
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
cutsq
;
typename
ArrayTypes
<
DeviceType
>::
t_int_2d
tabindex
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
nshiftbits
,
nmask
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_1d
innersq
,
invdelta
,
deltasq6
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d_randomread
rsq
,
drsq
,
e
,
de
,
f
,
df
,
e2
,
f2
;
};
struct
TableDevice
{
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
cutsq
;
typename
ArrayTypes
<
DeviceType
>::
t_int_2d
tabindex
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d
nshiftbits
,
nmask
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_1d
innersq
,
invdelta
,
deltasq6
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
rsq
,
drsq
,
e
,
de
,
f
,
df
,
e2
,
f2
;
};
struct
TableHost
{
typename
ArrayTypes
<
LMPHostType
>::
t_ffloat_2d
cutsq
;
typename
ArrayTypes
<
LMPHostType
>::
t_int_2d
tabindex
;
typename
ArrayTypes
<
LMPHostType
>::
t_int_1d
nshiftbits
,
nmask
;
typename
ArrayTypes
<
LMPHostType
>::
t_ffloat_1d
innersq
,
invdelta
,
deltasq6
;
typename
ArrayTypes
<
LMPHostType
>::
t_ffloat_2d
rsq
,
drsq
,
e
,
de
,
f
,
df
,
e2
,
f2
;
};
TableDeviceConst
d_table_const
;
TableDevice
*
d_table
;
TableHost
*
h_table
;
Few
<
Few
<
F_FLOAT
,
MAX_TYPES_STACKPARAMS
+
1
>
,
MAX_TYPES_STACKPARAMS
+
1
>
m_cutsq
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
d_cutsq
;
virtual
void
allocate
();
void
compute_table
(
Table
*
);
typename
ArrayTypes
<
DeviceType
>::
t_x_array_randomread
x
;
typename
ArrayTypes
<
DeviceType
>::
t_f_array
f
;
int
neighflag
;
int
update_table
;
void
create_kokkos_tables
();
void
cleanup_copy
();
friend
void
pair_virial_fdotr_compute
<
PairTableRXKokkos
>
(
PairTableRXKokkos
*
);
/* PairTableRX members */
int
nspecies
;
char
*
site1
,
*
site2
;
int
isite1
,
isite2
;
bool
fractionalWeighting
;
typename
ArrayTypes
<
DeviceType
>::
tdual_efloat_1d
k_eatom
;
typename
ArrayTypes
<
DeviceType
>::
tdual_virial_array
k_vatom
;
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
d_eatom
;
typename
ArrayTypes
<
DeviceType
>::
t_virial_array
d_vatom
;
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/
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