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fix_reaxc_bonds_kokkos.cpp
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Created
Sat, Oct 12, 01:27
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Mon, Oct 14, 01:27 (1 d, 23 h)
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rLAMMPS lammps
fix_reaxc_bonds_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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Stan Moore (Sandia)
------------------------------------------------------------------------- */
#include <stdlib.h>
#include <string.h>
#include "fix_ave_atom.h"
#include "fix_reaxc_bonds_kokkos.h"
#include "atom.h"
#include "update.h"
#include "pair_reax_c_kokkos.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "comm.h"
#include "force.h"
#include "compute.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "reaxc_list.h"
#include "reaxc_types.h"
#include "reaxc_defs.h"
#include "atom_masks.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
FixReaxCBondsKokkos
::
FixReaxCBondsKokkos
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixReaxCBonds
(
lmp
,
narg
,
arg
)
{
kokkosable
=
1
;
atomKK
=
(
AtomKokkos
*
)
atom
;
datamask_read
=
EMPTY_MASK
;
datamask_modify
=
EMPTY_MASK
;
}
/* ---------------------------------------------------------------------- */
FixReaxCBondsKokkos
::~
FixReaxCBondsKokkos
()
{
}
/* ---------------------------------------------------------------------- */
void
FixReaxCBondsKokkos
::
init
()
{
Pair
*
pair_kk
=
force
->
pair_match
(
"reax/c/kk"
,
1
);
if
(
pair_kk
==
NULL
)
error
->
all
(
FLERR
,
"Cannot use fix reax/c/bonds without "
"pair_style reax/c/kk"
);
FixReaxCBonds
::
init
();
}
/* ---------------------------------------------------------------------- */
void
FixReaxCBondsKokkos
::
Output_ReaxC_Bonds
(
bigint
ntimestep
,
FILE
*
fp
)
{
int
nbuf_local
;
int
nlocal_max
,
numbonds
,
numbonds_max
;
double
*
buf
;
DAT
::
tdual_ffloat_1d
k_buf
;
int
nlocal
=
atom
->
nlocal
;
int
nlocal_tot
=
static_cast
<
int
>
(
atom
->
natoms
);
numbonds
=
0
;
if
(
reaxc
->
execution_space
==
Device
)
((
PairReaxCKokkos
<
LMPDeviceType
>*
)
reaxc
)
->
FindBond
(
numbonds
);
else
((
PairReaxCKokkos
<
LMPHostType
>*
)
reaxc
)
->
FindBond
(
numbonds
);
// allocate a temporary buffer for the snapshot info
MPI_Allreduce
(
&
numbonds
,
&
numbonds_max
,
1
,
MPI_INT
,
MPI_MAX
,
world
);
MPI_Allreduce
(
&
nlocal
,
&
nlocal_max
,
1
,
MPI_INT
,
MPI_MAX
,
world
);
nbuf
=
1
+
(
numbonds_max
*
2
+
10
)
*
nlocal_max
;
memory
->
create_kokkos
(
k_buf
,
buf
,
nbuf
,
"reax/c/bonds:buf"
);
// Pass information to buffer
if
(
reaxc
->
execution_space
==
Device
)
((
PairReaxCKokkos
<
LMPDeviceType
>*
)
reaxc
)
->
PackBondBuffer
(
k_buf
,
nbuf_local
);
else
((
PairReaxCKokkos
<
LMPHostType
>*
)
reaxc
)
->
PackBondBuffer
(
k_buf
,
nbuf_local
);
buf
[
0
]
=
nlocal
;
// Receive information from buffer for output
RecvBuffer
(
buf
,
nbuf
,
nbuf_local
,
nlocal_tot
,
numbonds_max
);
memory
->
destroy_kokkos
(
k_buf
,
buf
);
}
/* ---------------------------------------------------------------------- */
double
FixReaxCBondsKokkos
::
memory_usage
()
{
double
bytes
;
bytes
=
nbuf
*
sizeof
(
double
);
// These are accounted for in PairReaxCKokkos:
//bytes += nmax*sizeof(int);
//bytes += 1.0*nmax*MAXREAXBOND*sizeof(double);
//bytes += 1.0*nmax*MAXREAXBOND*sizeof(int);
return
bytes
;
}
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