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fix_dpd_energy_kokkos.cpp
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rLAMMPS lammps
fix_dpd_energy_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 <stdio.h>
#include <string.h>
#include "fix_dpd_energy_kokkos.h"
#include "atom_masks.h"
#include "atom_kokkos.h"
#include "force.h"
#include "update.h"
#include "respa.h"
#include "modify.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
template
<
typename
DeviceType
>
FixDPDenergyKokkos
<
DeviceType
>::
FixDPDenergyKokkos
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixDPDenergy
(
lmp
,
narg
,
arg
)
{
kokkosable
=
1
;
atomKK
=
(
AtomKokkos
*
)
atom
;
execution_space
=
ExecutionSpaceFromDevice
<
DeviceType
>::
space
;
datamask_read
=
EMPTY_MASK
;
datamask_modify
=
EMPTY_MASK
;
pairDPDEKK
=
dynamic_cast
<
decltype
(
pairDPDEKK
)
>
(
pairDPDE
);
if
(
!
pairDPDEKK
)
error
->
all
(
FLERR
,
"Must use pair_style dpd/fdt/energy/kk with fix dpd/energy/kk"
);
}
/* ---------------------------------------------------------------------- */
template
<
typename
DeviceType
>
void
FixDPDenergyKokkos
<
DeviceType
>::
take_half_step
()
{
int
nlocal
=
atom
->
nlocal
;
if
(
igroup
==
atom
->
firstgroup
)
nlocal
=
atom
->
nfirst
;
using
AT
=
ArrayTypes
<
DeviceType
>
;
atomKK
->
sync
(
execution_space
,
UCOND_MASK
);
typename
AT
::
t_efloat_1d
uCond
=
atomKK
->
k_uCond
.
view
<
DeviceType
>
();
atomKK
->
sync
(
execution_space
,
UMECH_MASK
);
typename
AT
::
t_efloat_1d
uMech
=
atomKK
->
k_uMech
.
view
<
DeviceType
>
();
pairDPDEKK
->
k_duCond
.
template
sync
<
DeviceType
>
();
typename
AT
::
t_efloat_1d_const
duCond
=
pairDPDEKK
->
k_duCond
.
template
view
<
DeviceType
>
();
pairDPDEKK
->
k_duMech
.
template
sync
<
DeviceType
>
();
typename
AT
::
t_efloat_1d_const
duMech
=
pairDPDEKK
->
k_duMech
.
template
view
<
DeviceType
>
();
auto
dt
=
update
->
dt
;
Kokkos
::
parallel_for
(
nlocal
,
LAMMPS_LAMBDA
(
int
i
)
{
uCond
(
i
)
+=
0.5
*
dt
*
duCond
(
i
);
uMech
(
i
)
+=
0.5
*
dt
*
duMech
(
i
);
});
atomKK
->
modified
(
execution_space
,
UCOND_MASK
);
atomKK
->
modified
(
execution_space
,
UMECH_MASK
);
}
/* ---------------------------------------------------------------------- */
template
<
typename
DeviceType
>
void
FixDPDenergyKokkos
<
DeviceType
>::
initial_integrate
(
int
)
{
take_half_step
();
}
/* ---------------------------------------------------------------------- */
template
<
typename
DeviceType
>
void
FixDPDenergyKokkos
<
DeviceType
>::
final_integrate
()
{
take_half_step
();
}
namespace
LAMMPS_NS
{
template
class
FixDPDenergyKokkos
<
LMPDeviceType
>
;
#ifdef KOKKOS_HAVE_CUDA
template
class
FixDPDenergyKokkos
<
LMPHostType
>
;
#endif
}
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