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fix_gravity_omp.cpp
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Sat, Sep 7, 21:05
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rLAMMPS lammps
fix_gravity_omp.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: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "fix_gravity_omp.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "input.h"
#include "modify.h"
#include "respa.h"
#include "variable.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
enum
{
CHUTE
,
SPHERICAL
,
GRADIENT
,
VECTOR
};
enum
{
CONSTANT
,
EQUAL
};
/* ---------------------------------------------------------------------- */
FixGravityOMP
::
FixGravityOMP
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixGravity
(
lmp
,
narg
,
arg
)
{
}
/* ---------------------------------------------------------------------- */
void
FixGravityOMP
::
post_force
(
int
vflag
)
{
// update gravity due to variables
if
(
varflag
!=
CONSTANT
)
{
modify
->
clearstep_compute
();
if
(
mstyle
==
EQUAL
)
magnitude
=
input
->
variable
->
compute_equal
(
mvar
);
if
(
vstyle
==
EQUAL
)
magnitude
=
input
->
variable
->
compute_equal
(
vvar
);
if
(
pstyle
==
EQUAL
)
magnitude
=
input
->
variable
->
compute_equal
(
pvar
);
if
(
tstyle
==
EQUAL
)
magnitude
=
input
->
variable
->
compute_equal
(
tvar
);
if
(
xstyle
==
EQUAL
)
magnitude
=
input
->
variable
->
compute_equal
(
xvar
);
if
(
ystyle
==
EQUAL
)
magnitude
=
input
->
variable
->
compute_equal
(
yvar
);
if
(
zstyle
==
EQUAL
)
magnitude
=
input
->
variable
->
compute_equal
(
zvar
);
modify
->
addstep_compute
(
update
->
ntimestep
+
1
);
set_acceleration
();
}
const
double
*
const
*
const
x
=
atom
->
x
;
double
*
const
*
const
f
=
atom
->
f
;
double
*
const
rmass
=
atom
->
rmass
;
double
*
const
mass
=
atom
->
mass
;
int
*
const
mask
=
atom
->
mask
;
int
*
const
type
=
atom
->
type
;
const
int
nlocal
=
atom
->
nlocal
;
const
double
xacc_thr
=
xacc
;
const
double
yacc_thr
=
yacc
;
const
double
zacc_thr
=
zacc
;
double
massone
;
int
i
;
eflag
=
0
;
double
grav
=
0.0
;
if
(
rmass
)
{
#if defined(_OPENMP)
#pragma omp parallel for private(i,massone) default(none) reduction(-:grav)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
massone
=
rmass
[
i
];
f
[
i
][
0
]
+=
massone
*
xacc_thr
;
f
[
i
][
1
]
+=
massone
*
yacc_thr
;
f
[
i
][
2
]
+=
massone
*
zacc_thr
;
grav
-=
massone
*
(
xacc_thr
*
x
[
i
][
0
]
+
yacc_thr
*
x
[
i
][
1
]
+
zacc_thr
*
x
[
i
][
2
]);
}
}
else
{
#if defined(_OPENMP)
#pragma omp parallel for private(i,massone) default(none) reduction(-:grav)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
massone
=
mass
[
type
[
i
]];
f
[
i
][
0
]
+=
massone
*
xacc_thr
;
f
[
i
][
1
]
+=
massone
*
yacc_thr
;
f
[
i
][
2
]
+=
massone
*
zacc_thr
;
grav
-=
massone
*
(
xacc_thr
*
x
[
i
][
0
]
+
yacc_thr
*
x
[
i
][
1
]
+
zacc_thr
*
x
[
i
][
2
]);
}
}
egrav
=
grav
;
}
/* ---------------------------------------------------------------------- */
void
FixGravityOMP
::
post_force_respa
(
int
vflag
,
int
ilevel
,
int
iloop
)
{
if
(
ilevel
==
nlevels_respa
-
1
)
post_force
(
vflag
);
}
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