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fix_gravity_cuda.cpp
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Fri, Aug 30, 07:59
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5 KB
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text/x-c
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Sun, Sep 1, 07:59 (2 d)
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rLAMMPS lammps
fix_gravity_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 <cmath>
#include <cstdio>
#include <cstring>
#include <cstdlib>
#include "fix_gravity_cuda.h"
#include "fix_gravity_cuda_cu.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "respa.h"
#include "cuda.h"
#include "cuda_modify_flags.h"
#include "math_const.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
enum
{
CHUTE
,
SPHERICAL
,
GRADIENT
,
VECTOR
};
/* ---------------------------------------------------------------------- */
FixGravityCuda
::
FixGravityCuda
(
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
<
5
)
error
->
all
(
FLERR
,
"Illegal fix gravity command"
);
time_depend
=
1
;
magnitude
=
atof
(
arg
[
3
]);
if
(
strcmp
(
arg
[
4
],
"chute"
)
==
0
)
{
if
(
narg
!=
6
)
error
->
all
(
FLERR
,
"Illegal fix gravity command"
);
style
=
CHUTE
;
phi
=
0.0
;
theta
=
180.0
-
atof
(
arg
[
5
]);
}
else
if
(
strcmp
(
arg
[
4
],
"spherical"
)
==
0
)
{
if
(
narg
!=
7
)
error
->
all
(
FLERR
,
"Illegal fix gravity command"
);
style
=
SPHERICAL
;
phi
=
atof
(
arg
[
5
]);
theta
=
atof
(
arg
[
6
]);
}
else
if
(
strcmp
(
arg
[
4
],
"gradient"
)
==
0
)
{
if
(
narg
!=
9
)
error
->
all
(
FLERR
,
"Illegal fix gravity command"
);
style
=
GRADIENT
;
phi
=
atof
(
arg
[
5
]);
theta
=
atof
(
arg
[
6
]);
phigrad
=
atof
(
arg
[
7
]);
thetagrad
=
atof
(
arg
[
8
]);
}
else
if
(
strcmp
(
arg
[
4
],
"vector"
)
==
0
)
{
if
(
narg
!=
8
)
error
->
all
(
FLERR
,
"Illegal fix gravity command"
);
style
=
VECTOR
;
xdir
=
atof
(
arg
[
5
]);
ydir
=
atof
(
arg
[
6
]);
zdir
=
atof
(
arg
[
7
]);
}
else
error
->
all
(
FLERR
,
"Illegal fix gravity command"
);
degree2rad
=
MY_PI
/
180.0
;
if
(
style
==
CHUTE
||
style
==
SPHERICAL
||
style
==
GRADIENT
)
{
if
(
domain
->
dimension
==
3
)
{
xgrav
=
sin
(
degree2rad
*
theta
)
*
cos
(
degree2rad
*
phi
);
ygrav
=
sin
(
degree2rad
*
theta
)
*
sin
(
degree2rad
*
phi
);
zgrav
=
cos
(
degree2rad
*
theta
);
}
else
{
xgrav
=
sin
(
degree2rad
*
theta
);
ygrav
=
cos
(
degree2rad
*
theta
);
zgrav
=
0.0
;
}
}
else
if
(
style
==
VECTOR
)
{
if
(
domain
->
dimension
==
3
)
{
double
length
=
sqrt
(
xdir
*
xdir
+
ydir
*
ydir
+
zdir
*
zdir
);
xgrav
=
xdir
/
length
;
ygrav
=
ydir
/
length
;
zgrav
=
zdir
/
length
;
}
else
{
double
length
=
sqrt
(
xdir
*
xdir
+
ydir
*
ydir
);
xgrav
=
xdir
/
length
;
ygrav
=
ydir
/
length
;
zgrav
=
0.0
;
}
}
time_origin
=
update
->
ntimestep
;
}
/* ---------------------------------------------------------------------- */
int
FixGravityCuda
::
setmask
()
{
int
mask
=
0
;
mask
|=
POST_FORCE_CUDA
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixGravityCuda
::
init
()
{
dt
=
update
->
dt
;
xacc
=
magnitude
*
xgrav
;
yacc
=
magnitude
*
ygrav
;
zacc
=
magnitude
*
zgrav
;
}
/* ---------------------------------------------------------------------- */
void
FixGravityCuda
::
setup
(
int
vflag
)
{
MYDBG
(
printf
(
"# CUDA: FixGravityCuda::setup
\n
"
);
)
if
(
strstr
(
update
->
integrate_style
,
"verlet"
))
{
Cuda_FixGravityCuda_Init
(
&
cuda
->
shared_data
);
cuda
->
cu_f
->
upload
();
post_force
(
vflag
);
cuda
->
cu_f
->
download
();
}
else
{
}
MYDBG
(
printf
(
"# CUDA: FixGravityCuda::setup done
\n
"
);
)
}
/* ---------------------------------------------------------------------- */
void
FixGravityCuda
::
post_force
(
int
vflag
)
{
// update direction of gravity vector if gradient style
if
(
style
==
GRADIENT
)
{
if
(
domain
->
dimension
==
3
)
{
double
phi_current
=
degree2rad
*
(
phi
+
(
update
->
ntimestep
-
time_origin
)
*
dt
*
phigrad
*
360.0
);
double
theta_current
=
degree2rad
*
(
theta
+
(
update
->
ntimestep
-
time_origin
)
*
dt
*
thetagrad
*
360.0
);
xgrav
=
sin
(
theta_current
)
*
cos
(
phi_current
);
ygrav
=
sin
(
theta_current
)
*
sin
(
phi_current
);
zgrav
=
cos
(
theta_current
);
}
else
{
double
theta_current
=
degree2rad
*
(
theta
+
(
update
->
ntimestep
-
time_origin
)
*
dt
*
thetagrad
*
360.0
);
xgrav
=
sin
(
theta_current
);
ygrav
=
cos
(
theta_current
);
}
xacc
=
magnitude
*
xgrav
;
yacc
=
magnitude
*
ygrav
;
zacc
=
magnitude
*
zgrav
;
}
MYDBG
(
printf
(
"# CUDA: FixGravityCuda::postforce start
\n
"
);
)
Cuda_FixGravityCuda_PostForce
(
&
cuda
->
shared_data
,
groupbit
,
xacc
,
yacc
,
zacc
);
}
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