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pair_lj_gromacs_kokkos.h
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rLAMMPS lammps
pair_lj_gromacs_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
(
lj
/
gromacs
/
kk
,
PairLJGromacsKokkos
<
LMPDeviceType
>
)
PairStyle
(
lj
/
gromacs
/
kk
/
device
,
PairLJGromacsKokkos
<
LMPDeviceType
>
)
PairStyle
(
lj
/
gromacs
/
kk
/
host
,
PairLJGromacsKokkos
<
LMPHostType
>
)
#else
#ifndef LMP_PAIR_LJ_GROMACS_KOKKOS_H
#define LMP_PAIR_LJ_GROMACS_KOKKOS_H
#include "pair_kokkos.h"
#include "pair_lj_gromacs.h"
#include "neigh_list_kokkos.h"
namespace
LAMMPS_NS
{
template
<
class
DeviceType
>
class
PairLJGromacsKokkos
:
public
PairLJGromacs
{
public:
enum
{
EnabledNeighFlags
=
FULL
|
HALFTHREAD
|
HALF
};
enum
{
COUL_FLAG
=
0
};
typedef
DeviceType
device_type
;
PairLJGromacsKokkos
(
class
LAMMPS
*
);
~
PairLJGromacsKokkos
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
init_style
();
double
init_one
(
int
,
int
);
struct
params_lj
{
params_lj
(){
cut_inner_sq
=
0
;
cut_inner
=
0
;
lj1
=
0
;
lj2
=
0
;
lj3
=
0
;
lj4
=
0
;
offset
=
0
;
ljsw1
=
0
;
ljsw2
=
0
;
ljsw3
=
0
;
ljsw4
=
0
;
ljsw5
=
0
;};
params_lj
(
int
i
){
cut_inner_sq
=
0
;
cut_inner
=
0
;
lj1
=
0
;
lj2
=
0
;
lj3
=
0
;
lj4
=
0
;
offset
=
0
;
ljsw1
=
0
;
ljsw2
=
0
;
ljsw3
=
0
;
ljsw4
=
0
;
ljsw5
=
0
;};
F_FLOAT
cut_inner_sq
,
cut_inner
,
lj1
,
lj2
,
lj3
,
lj4
,
offset
,
ljsw1
,
ljsw2
,
ljsw3
,
ljsw4
,
ljsw5
;
};
protected:
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_fcoul
(
const
F_FLOAT
&
rsq
,
const
int
&
i
,
const
int
&
j
,
const
int
&
itype
,
const
int
&
jtype
,
const
F_FLOAT
&
factor_coul
,
const
F_FLOAT
&
qtmp
)
const
{
return
0.0
;
}
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
;
template
<
bool
STACKPARAMS
,
class
Specialisation
>
KOKKOS_INLINE_FUNCTION
F_FLOAT
compute_ecoul
(
const
F_FLOAT
&
rsq
,
const
int
&
i
,
const
int
&
j
,
const
int
&
itype
,
const
int
&
jtype
,
const
F_FLOAT
&
factor_coul
,
const
F_FLOAT
&
qtmp
)
const
{
return
0.0
;
}
Kokkos
::
DualView
<
params_lj
**
,
Kokkos
::
LayoutRight
,
DeviceType
>
k_params
;
typename
Kokkos
::
DualView
<
params_lj
**
,
Kokkos
::
LayoutRight
,
DeviceType
>::
t_dev_const_um
params
;
// hardwired to space for 15 atom types
params_lj
m_params
[
MAX_TYPES_STACKPARAMS
+
1
][
MAX_TYPES_STACKPARAMS
+
1
];
F_FLOAT
m_cutsq
[
MAX_TYPES_STACKPARAMS
+
1
][
MAX_TYPES_STACKPARAMS
+
1
];
F_FLOAT
m_cut_inner
[
MAX_TYPES_STACKPARAMS
+
1
][
MAX_TYPES_STACKPARAMS
+
1
];
F_FLOAT
m_cut_inner_sq
[
MAX_TYPES_STACKPARAMS
+
1
][
MAX_TYPES_STACKPARAMS
+
1
];
typename
ArrayTypes
<
DeviceType
>::
t_x_array_randomread
x
;
typename
ArrayTypes
<
DeviceType
>::
t_x_array
c_x
;
typename
ArrayTypes
<
DeviceType
>::
t_f_array
f
;
typename
ArrayTypes
<
DeviceType
>::
t_int_1d_randomread
type
;
typename
ArrayTypes
<
DeviceType
>::
t_float_1d_randomread
q
;
DAT
::
tdual_efloat_1d
k_eatom
;
DAT
::
tdual_virial_array
k_vatom
;
typename
ArrayTypes
<
DeviceType
>::
t_efloat_1d
d_eatom
;
typename
ArrayTypes
<
DeviceType
>::
t_virial_array
d_vatom
;
int
newton_pair
;
typename
ArrayTypes
<
DeviceType
>::
tdual_ffloat_2d
k_cutsq
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
d_cutsq
;
typename
ArrayTypes
<
DeviceType
>::
tdual_ffloat_2d
k_cut_inner
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
d_cut_inner
;
typename
ArrayTypes
<
DeviceType
>::
tdual_ffloat_2d
k_cut_inner_sq
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_2d
d_cut_inner_sq
;
typename
ArrayTypes
<
DeviceType
>::
t_ffloat_1d_randomread
d_rtable
,
d_drtable
,
d_ftable
,
d_dftable
,
d_ctable
,
d_dctable
,
d_etable
,
d_detable
;
int
neighflag
;
int
nlocal
,
nall
,
eflag
,
vflag
;
double
special_lj
[
4
];
double
qqrd2e
;
void
allocate
();
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
FULL
,
true
,
CoulLongTable
<
1
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
HALF
,
true
,
CoulLongTable
<
1
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
HALFTHREAD
,
true
,
CoulLongTable
<
1
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
FULL
,
false
,
CoulLongTable
<
1
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
HALF
,
false
,
CoulLongTable
<
1
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
HALFTHREAD
,
false
,
CoulLongTable
<
1
>
>
;
friend
EV_FLOAT
pair_compute_neighlist
<
PairLJGromacsKokkos
,
FULL
,
CoulLongTable
<
1
>
>
(
PairLJGromacsKokkos
*
,
NeighListKokkos
<
DeviceType
>*
);
friend
EV_FLOAT
pair_compute_neighlist
<
PairLJGromacsKokkos
,
HALF
,
CoulLongTable
<
1
>
>
(
PairLJGromacsKokkos
*
,
NeighListKokkos
<
DeviceType
>*
);
friend
EV_FLOAT
pair_compute_neighlist
<
PairLJGromacsKokkos
,
HALFTHREAD
,
CoulLongTable
<
1
>
>
(
PairLJGromacsKokkos
*
,
NeighListKokkos
<
DeviceType
>*
);
friend
EV_FLOAT
pair_compute
<
PairLJGromacsKokkos
,
CoulLongTable
<
1
>
>
(
PairLJGromacsKokkos
*
,
NeighListKokkos
<
DeviceType
>*
);
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
FULL
,
true
,
CoulLongTable
<
0
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
HALF
,
true
,
CoulLongTable
<
0
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
HALFTHREAD
,
true
,
CoulLongTable
<
0
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
FULL
,
false
,
CoulLongTable
<
0
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
HALF
,
false
,
CoulLongTable
<
0
>
>
;
friend
class
PairComputeFunctor
<
PairLJGromacsKokkos
,
HALFTHREAD
,
false
,
CoulLongTable
<
0
>
>
;
friend
EV_FLOAT
pair_compute_neighlist
<
PairLJGromacsKokkos
,
FULL
,
CoulLongTable
<
0
>
>
(
PairLJGromacsKokkos
*
,
NeighListKokkos
<
DeviceType
>*
);
friend
EV_FLOAT
pair_compute_neighlist
<
PairLJGromacsKokkos
,
HALF
,
CoulLongTable
<
0
>
>
(
PairLJGromacsKokkos
*
,
NeighListKokkos
<
DeviceType
>*
);
friend
EV_FLOAT
pair_compute_neighlist
<
PairLJGromacsKokkos
,
HALFTHREAD
,
CoulLongTable
<
0
>
>
(
PairLJGromacsKokkos
*
,
NeighListKokkos
<
DeviceType
>*
);
friend
EV_FLOAT
pair_compute
<
PairLJGromacsKokkos
,
CoulLongTable
<
0
>
>
(
PairLJGromacsKokkos
*
,
NeighListKokkos
<
DeviceType
>*
);
friend
void
pair_virial_fdotr_compute
<
PairLJGromacsKokkos
>
(
PairLJGromacsKokkos
*
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Cannot use Kokkos pair style with rRESPA inner/middle
Self-explanatory.
E: Cannot use chosen neighbor list style with lj/gromacs/kk
Self-explanatory.
*/
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