Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F76816514
angle_dipole_omp.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sat, Aug 10, 13:44
Size
3 KB
Mime Type
text/x-c++
Expires
Mon, Aug 12, 13:44 (2 d)
Engine
blob
Format
Raw Data
Handle
19772228
Attached To
rLAMMPS lammps
angle_dipole_omp.cpp
View Options
/* ----------------------------------------------------------------------
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 "angle_dipole_omp.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "neighbor.h"
#include "domain.h"
#include "math_const.h"
#include <math.h>
#include "suffix.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
#define SMALL 0.001
/* ---------------------------------------------------------------------- */
AngleDipoleOMP
::
AngleDipoleOMP
(
class
LAMMPS
*
lmp
)
:
AngleDipole
(
lmp
),
ThrOMP
(
lmp
,
THR_ANGLE
)
{
suffix_flag
|=
Suffix
::
OMP
;
}
/* ---------------------------------------------------------------------- */
void
AngleDipoleOMP
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
{
ev_setup
(
eflag
,
vflag
);
}
else
evflag
=
0
;
if
(
!
force
->
newton_bond
)
error
->
all
(
FLERR
,
"'newton' flag for bonded interactions must be 'on'"
);
const
int
nall
=
atom
->
nlocal
+
atom
->
nghost
;
const
int
nthreads
=
comm
->
nthreads
;
const
int
inum
=
neighbor
->
nanglelist
;
#if defined(_OPENMP)
#pragma omp parallel default(none) shared(eflag,vflag)
#endif
{
int
ifrom
,
ito
,
tid
;
loop_setup_thr
(
ifrom
,
ito
,
tid
,
inum
,
nthreads
);
ThrData
*
thr
=
fix
->
get_thr
(
tid
);
ev_setup_thr
(
eflag
,
vflag
,
nall
,
eatom
,
vatom
,
thr
);
if
(
eflag
)
eval
<
1
>
(
ifrom
,
ito
,
thr
);
else
eval
<
0
>
(
ifrom
,
ito
,
thr
);
reduce_thr
(
this
,
eflag
,
vflag
,
thr
);
}
// end of omp parallel region
}
template
<
int
EFLAG
>
void
AngleDipoleOMP
::
eval
(
int
nfrom
,
int
nto
,
ThrData
*
const
thr
)
{
int
iRef
,
iDip
,
iDummy
,
n
,
type
;
double
delx
,
dely
,
delz
;
double
eangle
,
tangle
;
double
r
,
cosGamma
,
deltaGamma
,
kdg
,
rmu
;
const
double
*
const
*
const
x
=
atom
->
x
;
// position vector
const
double
*
const
*
const
mu
=
atom
->
mu
;
// point-dipole components and moment magnitude
double
*
const
*
const
torque
=
thr
->
get_torque
();
const
int
*
const
*
const
anglelist
=
neighbor
->
anglelist
;
const
int
nlocal
=
atom
->
nlocal
;
const
double
f1
[
3
]
=
{
0.0
,
0.0
,
0.0
};
const
double
f3
[
3
]
=
{
0.0
,
0.0
,
0.0
};
for
(
n
=
nfrom
;
n
<
nto
;
n
++
)
{
iDip
=
anglelist
[
n
][
0
];
// dipole whose orientation is to be restrained
iRef
=
anglelist
[
n
][
1
];
// reference atom toward which dipole will point
iDummy
=
anglelist
[
n
][
2
];
// dummy atom - irrelevant to the interaction
type
=
anglelist
[
n
][
3
];
delx
=
x
[
iRef
][
0
]
-
x
[
iDip
][
0
];
dely
=
x
[
iRef
][
1
]
-
x
[
iDip
][
1
];
delz
=
x
[
iRef
][
2
]
-
x
[
iDip
][
2
];
r
=
sqrt
(
delx
*
delx
+
dely
*
dely
+
delz
*
delz
);
rmu
=
r
*
mu
[
iDip
][
3
];
cosGamma
=
(
mu
[
iDip
][
0
]
*
delx
+
mu
[
iDip
][
1
]
*
dely
+
mu
[
iDip
][
2
]
*
delz
)
/
rmu
;
deltaGamma
=
cosGamma
-
cos
(
gamma0
[
type
]);
kdg
=
k
[
type
]
*
deltaGamma
;
if
(
EFLAG
)
eangle
=
kdg
*
deltaGamma
;
// energy
tangle
=
2.0
*
kdg
/
rmu
;
torque
[
iDip
][
0
]
+=
tangle
*
(
dely
*
mu
[
iDip
][
2
]
-
delz
*
mu
[
iDip
][
1
]);
torque
[
iDip
][
1
]
+=
tangle
*
(
delz
*
mu
[
iDip
][
0
]
-
delx
*
mu
[
iDip
][
2
]);
torque
[
iDip
][
2
]
+=
tangle
*
(
delx
*
mu
[
iDip
][
1
]
-
dely
*
mu
[
iDip
][
0
]);
if
(
EFLAG
)
// tally energy (virial=0 because force=0)
ev_tally_thr
(
this
,
iRef
,
iDip
,
iDummy
,
nlocal
,
/* NEWTON_BOND */
1
,
eangle
,
f1
,
f3
,
0.0
,
0.0
,
0.0
,
0.0
,
0.0
,
0.0
,
thr
);
}
}
Event Timeline
Log In to Comment