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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
,
PairTableKokkos
<
LMPDeviceType
>
)
PairStyle
(
table
/
rx
/
kk
/
device
,
PairTableKokkos
<
LMPDeviceType
>
)
PairStyle
(
table
/
rx
/
kk
/
host
,
PairTableKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_PAIR_TABLE_RX_KOKKOS_H
#define LMP_PAIR_TABLE_RX_KOKKOS_H
#include "pair_table_kokkos.h"
namespace
LAMMPS_NS
{
template
<
class
DeviceType
>
class
PairTableRXKokkos
:
public
PairTable
{
public:
using
DAT
=
ArrayTypes
<
DeviceType
>
;
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
();
protected:
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
;
F_FLOAT
m_cutsq
[
MAX_TYPES_STACKPARAMS
+
1
][
MAX_TYPES_STACKPARAMS
+
1
];
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_x_array_const
c_x
;
typename
ArrayTypes
<
DeviceType
>::
t_f_array
f
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d_randomread
type
;
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
d_eatom
;
typename
ArrayTypes
<
DeviceType
>::
t_virial_array
d_vatom
;
protected:
int
nlocal
,
nall
,
eflag
,
vflag
,
neighflag
,
newton_pair
;
int
update_table
;
void
create_kokkos_tables
();
void
cleanup_copy
();
template
<
bool
STACKPARAMS
,
class
Specialisation
>
KOKKOS_INLINE_FUNCTION
F_FLOAT
compute_fpair
(
const
F_FLOAT
&
rsq
,
const
int
&
i
,
const
int
&
j
,
const
int
&
itype
,
const
int
&
jtype
)
const
;
template
<
bool
STACKPARAMS
,
class
Specialisation
>
KOKKOS_INLINE_FUNCTION
F_FLOAT
compute_evdwl
(
const
F_FLOAT
&
rsq
,
const
int
&
i
,
const
int
&
j
,
const
int
&
itype
,
const
int
&
jtype
)
const
;
friend
void
pair_virial_fdotr_compute
<
PairTableRXKokkos
>
(
PairTableRXKokkos
*
);
/* PairTableRX members */
int
nspecies
;
char
*
site1
,
*
site2
;
int
isite1
,
isite2
;
bool
fractionalWeighting
;
template
<
class
ExecDevice
>
KOKKOS_INLINE_FUNCTION
void
getMixingWeights
(
typename
ArrayTypes
<
ExecDevice
>::
t_float_2d_randomread
,
int
,
double
&
,
double
&
,
double
&
,
double
&
);
Kokkos
::
View
<
double
*
,
DeviceType
>
mixWtSite1old_
;
Kokkos
::
View
<
double
*
,
DeviceType
>
mixWtSite2old_
;
Kokkos
::
View
<
double
*
,
DeviceType
>
mixWtSite1_
;
Kokkos
::
View
<
double
*
,
DeviceType
>
mixWtSite2_
;
/* a duplicate of PairComputeFunctor to deal with uCG */
template
<
int
NEIGHFLAG
,
bool
STACKPARAMS
,
int
TABSTYLE
>
struct
Functor
{
using
device_type
=
DeviceType
;
typedef
EV_FLOAT
value_type
;
PairTableRXKokkos
c
;
// arrays are atomic for Half(Thread) neighbor style
Kokkos
::
View
<
F_FLOAT
*
[
3
],
typename
DAT
::
t_f_array
::
array_layout
,
device_type
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
f
;
Kokkos
::
View
<
E_FLOAT
*
,
typename
DAT
::
t_efloat_1d
::
array_layout
,
device_type
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
uCG
;
Kokkos
::
View
<
E_FLOAT
*
,
typename
DAT
::
t_efloat_1d
::
array_layout
,
device_type
,
Kokkos
::
MemoryTraits
<
AtomicF
<
NEIGHFLAG
>::
value
>
>
uCGnew
;
NeighListKokkos
<
device_type
>
list
;
Functor
(
PairTableRXKokkos
*
c_ptr
,
NeighListKokkos
<
device_type
>*
list_ptr
);
~
Functor
();
KOKKOS_INLINE_FUNCTION
int
sbmask
(
const
int
&
j
)
const
{
return
j
>>
SBBITS
&
3
;
}
template
<
int
EVFLAG
,
int
NEWTON_PAIR
>
KOKKOS_INLINE_FUNCTION
EV_FLOAT
compute_item
(
const
int
&
,
const
NeighListKokkos
<
device_type
>&
,
const
NoCoulTag
&
)
const
;
KOKKOS_INLINE_FUNCTION
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
void
operator
()(
const
int
)
const
;
KOKKOS_INLINE_FUNCTION
void
operator
()(
const
int
,
value_type
&
)
const
;
};
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/
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