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fix_wall_lj93_kokkos.cpp
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Sat, May 25, 03:42
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rLAMMPS lammps
fix_wall_lj93_kokkos.cpp
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#include <math.h>
#include "fix_wall_lj93_kokkos.h"
#include "atom_kokkos.h"
#include "error.h"
#include "atom_masks.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
template
<
class
DeviceType
>
FixWallLJ93Kokkos
<
DeviceType
>::
FixWallLJ93Kokkos
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixWallLJ93
(
lmp
,
narg
,
arg
)
{
kokkosable
=
1
;
atomKK
=
(
AtomKokkos
*
)
atom
;
execution_space
=
ExecutionSpaceFromDevice
<
DeviceType
>::
space
;
datamask_read
=
EMPTY_MASK
;
datamask_modify
=
EMPTY_MASK
;
}
/* ----------------------------------------------------------------------
interaction of all particles in group with a wall
m = index of wall coeffs
which = xlo,xhi,ylo,yhi,zlo,zhi
error if any particle is on or behind wall
------------------------------------------------------------------------- */
template
<
class
DeviceType
>
void
FixWallLJ93Kokkos
<
DeviceType
>::
wall_particle
(
int
m_in
,
int
which
,
double
coord_in
)
{
m
=
m_in
;
coord
=
coord_in
;
atomKK
->
sync
(
execution_space
,
X_MASK
|
F_MASK
|
MASK_MASK
);
x
=
atomKK
->
k_x
.
view
<
DeviceType
>
();
f
=
atomKK
->
k_f
.
view
<
DeviceType
>
();
mask
=
atomKK
->
k_mask
.
view
<
DeviceType
>
();
DAT
::
tdual_int_scalar
k_oneflag
=
DAT
::
tdual_int_scalar
(
"fix:oneflag"
);
d_oneflag
=
k_oneflag
.
view
<
DeviceType
>
();
int
nlocal
=
atom
->
nlocal
;
dim
=
which
/
2
;
side
=
which
%
2
;
if
(
side
==
0
)
side
=
-
1
;
copymode
=
1
;
FixWallLJ93KokkosFunctor
<
DeviceType
>
wp_functor
(
this
);
Kokkos
::
parallel_reduce
(
nlocal
,
wp_functor
,
ewall
);
DeviceType
::
fence
();
copymode
=
0
;
atomKK
->
modified
(
execution_space
,
F_MASK
);
k_oneflag
.
template
modify
<
DeviceType
>
();
k_oneflag
.
template
sync
<
LMPHostType
>
();
if
(
k_oneflag
.
h_view
())
error
->
one
(
FLERR
,
"Particle on or inside fix wall surface"
);
}
template
<
class
DeviceType
>
KOKKOS_INLINE_FUNCTION
void
FixWallLJ93Kokkos
<
DeviceType
>::
wall_particle_item
(
int
i
,
value_type
ewall
)
const
{
if
(
mask
(
i
)
&
groupbit
)
{
double
delta
;
if
(
side
<
0
)
delta
=
x
(
i
,
dim
)
-
coord
;
else
delta
=
coord
-
x
(
i
,
dim
);
if
(
delta
>=
cutoff
[
m
])
return
;
if
(
delta
<=
0.0
)
{
d_oneflag
()
=
1
;
return
;
}
double
rinv
=
1.0
/
delta
;
double
r2inv
=
rinv
*
rinv
;
double
r4inv
=
r2inv
*
r2inv
;
double
r10inv
=
r4inv
*
r4inv
*
r2inv
;
double
fwall
=
side
*
(
coeff1
[
m
]
*
r10inv
-
coeff2
[
m
]
*
r4inv
);
f
(
i
,
dim
)
-=
fwall
;
ewall
[
0
]
+=
coeff3
[
m
]
*
r4inv
*
r4inv
*
rinv
-
coeff4
[
m
]
*
r2inv
*
rinv
-
offset
[
m
];
ewall
[
m
+
1
]
+=
fwall
;
}
}
namespace
LAMMPS_NS
{
template
class
FixWallLJ93Kokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
FixWallLJ93Kokkos
<
LMPHostType
>
;
#endif
}
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