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fix_set_force_cuda.cpp
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Sun, Sep 1, 11:46
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5 KB
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text/x-c
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Tue, Sep 3, 11:46 (2 d)
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rLAMMPS lammps
fix_set_force_cuda.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
#include <cstring>
#include <cstdlib>
#include "fix_set_force_cuda.h"
#include "fix_set_force_cuda_cu.h"
#include "atom.h"
#include "update.h"
#include "respa.h"
#include "error.h"
#include "force.h"
#include "user_cuda.h"
#include "memory.h"
#include "cuda_modify_flags.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
using
namespace
FixConstCuda
;
/* ---------------------------------------------------------------------- */
FixSetForceCuda
::
FixSetForceCuda
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
cuda
=
lmp
->
cuda
;
if
(
cuda
==
NULL
)
error
->
all
(
FLERR
,
"You cannot use a /cuda class, without activating 'cuda' acceleration. Provide '-c on' as command-line argument to LAMMPS.."
);
if
(
narg
!=
6
)
error
->
all
(
FLERR
,
"Illegal fix setforce/cuda command"
);
vector_flag
=
1
;
size_vector
=
3
;
global_freq
=
1
;
extvector
=
1
;
flagx
=
flagy
=
flagz
=
1
;
if
(
strcmp
(
arg
[
3
],
"NULL"
)
==
0
)
flagx
=
0
;
else
xvalue
=
force
->
numeric
(
FLERR
,
arg
[
3
]);
if
(
strcmp
(
arg
[
4
],
"NULL"
)
==
0
)
flagy
=
0
;
else
yvalue
=
force
->
numeric
(
FLERR
,
arg
[
4
]);
if
(
strcmp
(
arg
[
5
],
"NULL"
)
==
0
)
flagz
=
0
;
else
zvalue
=
force
->
numeric
(
FLERR
,
arg
[
5
]);
force_flag
=
0
;
foriginal
[
0
]
=
foriginal
[
1
]
=
foriginal
[
2
]
=
0.0
;
cu_foriginal
=
NULL
;
}
/* ---------------------------------------------------------------------- */
int
FixSetForceCuda
::
setmask
()
{
int
mask
=
0
;
mask
|=
POST_FORCE_CUDA
;
mask
|=
THERMO_ENERGY_CUDA
;
mask
|=
POST_FORCE_RESPA
;
mask
|=
MIN_POST_FORCE_CUDA
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixSetForceCuda
::
init
()
{
if
(
not
cu_foriginal
)
cu_foriginal
=
new
cCudaData
<
double
,
F_CFLOAT
,
x
>
(
foriginal
,
3
);
if
(
strstr
(
update
->
integrate_style
,
"respa"
))
nlevels_respa
=
((
Respa
*
)
update
->
integrate
)
->
nlevels
;
}
/* ---------------------------------------------------------------------- */
void
FixSetForceCuda
::
setup
(
int
vflag
)
{
MYDBG
(
printf
(
"# CUDA: FixSetForceCuda::setup
\n
"
);
)
if
(
strstr
(
update
->
integrate_style
,
"verlet"
))
{
Cuda_FixSetForceCuda_Init
(
&
cuda
->
shared_data
);
cuda
->
cu_f
->
upload
();
post_force
(
vflag
);
cuda
->
cu_f
->
download
();
}
else
{
((
Respa
*
)
update
->
integrate
)
->
copy_flevel_f
(
nlevels_respa
-
1
);
cuda
->
cu_f
->
download
();
post_force_respa
(
vflag
,
nlevels_respa
-
1
,
0
);
cuda
->
cu_f
->
upload
();
((
Respa
*
)
update
->
integrate
)
->
copy_f_flevel
(
nlevels_respa
-
1
);
}
MYDBG
(
printf
(
"# CUDA: FixSetForceCuda::setup done
\n
"
);
)
}
/* ---------------------------------------------------------------------- */
void
FixSetForceCuda
::
min_setup
(
int
vflag
)
{
post_force
(
vflag
);
}
/* ---------------------------------------------------------------------- */
void
FixSetForceCuda
::
post_force
(
int
vflag
)
{
MYDBG
(
printf
(
"# CUDA: FixSetForceCuda::postforce start
\n
"
);
)
force_flag
=
0
;
cu_foriginal
->
memset_device
(
0
);
Cuda_FixSetForceCuda_PostForce
(
&
cuda
->
shared_data
,
groupbit
,
xvalue
,
yvalue
,
zvalue
,(
F_CFLOAT
*
)
cu_foriginal
->
dev_data
(),
flagx
,
flagy
,
flagz
);
cu_foriginal
->
download
();
}
/* ---------------------------------------------------------------------- */
void
FixSetForceCuda
::
post_force_respa
(
int
vflag
,
int
ilevel
,
int
iloop
)
{
if
(
ilevel
==
nlevels_respa
-
1
)
post_force
(
vflag
);
else
{
cuda
->
cu_f
->
download
();
cuda
->
cu_mask
->
download
();
double
**
f
=
atom
->
f
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
foriginal
[
0
]
=
foriginal
[
1
]
=
foriginal
[
2
]
=
0.0
;
force_flag
=
0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
foriginal
[
0
]
+=
f
[
i
][
0
];
foriginal
[
1
]
+=
f
[
i
][
1
];
foriginal
[
2
]
+=
f
[
i
][
2
];
if
(
flagx
)
f
[
i
][
0
]
=
0.0
;
if
(
flagy
)
f
[
i
][
1
]
=
0.0
;
if
(
flagz
)
f
[
i
][
2
]
=
0.0
;
}
cuda
->
cu_f
->
upload
();
}
}
/* ---------------------------------------------------------------------- */
void
FixSetForceCuda
::
min_post_force
(
int
vflag
)
{
post_force
(
vflag
);
}
/* ----------------------------------------------------------------------
return components of total force on fix group before force was changed
------------------------------------------------------------------------- */
double
FixSetForceCuda
::
compute_vector
(
int
n
)
{
// only sum across procs one time
if
(
force_flag
==
0
)
{
MPI_Allreduce
(
foriginal
,
foriginal_all
,
3
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
force_flag
=
1
;
}
return
foriginal_all
[
n
+
1
];
}
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