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F79904198
neigh_list_kokkos.cpp
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Wed, Aug 28, 21:48
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rLAMMPS lammps
neigh_list_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 "neigh_list_kokkos.h"
#include "atom.h"
#include "memory.h"
using
namespace
LAMMPS_NS
;
enum
{
NSQ
,
BIN
,
MULTI
};
/* ---------------------------------------------------------------------- */
template
<
class
Device
>
void
NeighListKokkos
<
Device
>::
clean_copy
()
{
ilist
=
NULL
;
numneigh
=
NULL
;
firstneigh
=
NULL
;
firstdouble
=
NULL
;
dnum
=
0
;
iskip
=
NULL
;
ijskip
=
NULL
;
ipage
=
NULL
;
dpage
=
NULL
;
maxstencil
=
0
;
ghostflag
=
0
;
maxstencil_multi
=
0
;
}
/* ---------------------------------------------------------------------- */
template
<
class
Device
>
void
NeighListKokkos
<
Device
>::
grow
(
int
nmax
)
{
// skip if this list is already long enough to store nmax atoms
if
(
nmax
<=
maxatoms
)
return
;
maxatoms
=
nmax
;
d_ilist
=
typename
ArrayTypes
<
Device
>::
t_int_1d
(
"neighlist:ilist"
,
maxatoms
);
d_numneigh
=
typename
ArrayTypes
<
Device
>::
t_int_1d
(
"neighlist:numneigh"
,
maxatoms
);
d_neighbors
=
typename
ArrayTypes
<
Device
>::
t_neighbors_2d
(
"neighlist:neighbors"
,
maxatoms
,
maxneighs
);
memory
->
sfree
(
firstneigh
);
memory
->
sfree
(
firstdouble
);
firstneigh
=
(
int
**
)
memory
->
smalloc
(
maxatoms
*
sizeof
(
int
*
),
"neighlist:firstneigh"
);
if
(
dnum
)
firstdouble
=
(
double
**
)
memory
->
smalloc
(
maxatoms
*
sizeof
(
double
*
),
"neighlist:firstdouble"
);
}
/* ---------------------------------------------------------------------- */
template
<
class
Device
>
void
NeighListKokkos
<
Device
>::
stencil_allocate
(
int
smax
,
int
style
)
{
int
i
;
if
(
style
==
BIN
)
{
if
(
smax
>
maxstencil
)
{
maxstencil
=
smax
;
d_stencil
=
memory
->
create_kokkos
(
d_stencil
,
h_stencil
,
stencil
,
maxstencil
,
"neighlist:stencil"
);
if
(
ghostflag
)
{
memory
->
create_kokkos
(
d_stencilxyz
,
h_stencilxyz
,
stencilxyz
,
maxstencil
,
3
,
"neighlist:stencilxyz"
);
}
}
}
else
{
int
n
=
atom
->
ntypes
;
if
(
maxstencil_multi
==
0
)
{
nstencil_multi
=
new
int
[
n
+
1
];
stencil_multi
=
new
int
*
[
n
+
1
];
distsq_multi
=
new
double
*
[
n
+
1
];
for
(
i
=
1
;
i
<=
n
;
i
++
)
{
nstencil_multi
[
i
]
=
0
;
stencil_multi
[
i
]
=
NULL
;
distsq_multi
[
i
]
=
NULL
;
}
}
if
(
smax
>
maxstencil_multi
)
{
maxstencil_multi
=
smax
;
for
(
i
=
1
;
i
<=
n
;
i
++
)
{
memory
->
destroy
(
stencil_multi
[
i
]);
memory
->
destroy
(
distsq_multi
[
i
]);
memory
->
create
(
stencil_multi
[
i
],
maxstencil_multi
,
"neighlist:stencil_multi"
);
memory
->
create
(
distsq_multi
[
i
],
maxstencil_multi
,
"neighlist:distsq_multi"
);
}
}
}
}
template
class
NeighListKokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
NeighListKokkos
<
LMPHostType
>
;
#endif
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