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neigh_list_kokkos.cpp
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Sun, Jun 30, 23:42
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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
;
maxatoms
=
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
;
k_ilist
=
DAT
::
tdual_int_1d
(
"neighlist:ilist"
,
maxatoms
);
d_ilist
=
k_ilist
.
view
<
Device
>
();
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"
);
}
/* ---------------------------------------------------------------------- */
namespace
LAMMPS_NS
{
template
class
NeighListKokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
NeighListKokkos
<
LMPHostType
>
;
#endif
}
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