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angle_cosine_omp.cpp
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rLAMMPS lammps
angle_cosine_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 "angle_cosine_omp.h"
#include "atom.h"
#include "comm.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
/* ---------------------------------------------------------------------- */
AngleCosineOMP
::
AngleCosineOMP
(
class
LAMMPS
*
lmp
)
:
AngleCosine
(
lmp
),
ThrOMP
(
lmp
,
THR_ANGLE
)
{
suffix_flag
|=
Suffix
::
OMP
;
}
/* ---------------------------------------------------------------------- */
void
AngleCosineOMP
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
{
ev_setup
(
eflag
,
vflag
);
}
else
evflag
=
0
;
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
);
thr
->
timer
(
Timer
::
START
);
ev_setup_thr
(
eflag
,
vflag
,
nall
,
eatom
,
vatom
,
thr
);
if
(
inum
>
0
)
{
if
(
evflag
)
{
if
(
eflag
)
{
if
(
force
->
newton_bond
)
eval
<
1
,
1
,
1
>
(
ifrom
,
ito
,
thr
);
else
eval
<
1
,
1
,
0
>
(
ifrom
,
ito
,
thr
);
}
else
{
if
(
force
->
newton_bond
)
eval
<
1
,
0
,
1
>
(
ifrom
,
ito
,
thr
);
else
eval
<
1
,
0
,
0
>
(
ifrom
,
ito
,
thr
);
}
}
else
{
if
(
force
->
newton_bond
)
eval
<
0
,
0
,
1
>
(
ifrom
,
ito
,
thr
);
else
eval
<
0
,
0
,
0
>
(
ifrom
,
ito
,
thr
);
}
}
thr
->
timer
(
Timer
::
BOND
);
reduce_thr
(
this
,
eflag
,
vflag
,
thr
);
}
// end of omp parallel region
}
template
<
int
EVFLAG
,
int
EFLAG
,
int
NEWTON_BOND
>
void
AngleCosineOMP
::
eval
(
int
nfrom
,
int
nto
,
ThrData
*
const
thr
)
{
int
i1
,
i2
,
i3
,
n
,
type
;
double
delx1
,
dely1
,
delz1
,
delx2
,
dely2
,
delz2
;
double
eangle
,
f1
[
3
],
f3
[
3
];
double
rsq1
,
rsq2
,
r1
,
r2
,
c
,
a
,
a11
,
a12
,
a22
;
const
dbl3_t
*
_noalias
const
x
=
(
dbl3_t
*
)
atom
->
x
[
0
];
dbl3_t
*
_noalias
const
f
=
(
dbl3_t
*
)
thr
->
get_f
()[
0
];
const
int4_t
*
_noalias
const
anglelist
=
(
int4_t
*
)
neighbor
->
anglelist
[
0
];
const
int
nlocal
=
atom
->
nlocal
;
eangle
=
0.0
;
for
(
n
=
nfrom
;
n
<
nto
;
n
++
)
{
i1
=
anglelist
[
n
].
a
;
i2
=
anglelist
[
n
].
b
;
i3
=
anglelist
[
n
].
c
;
type
=
anglelist
[
n
].
t
;
// 1st bond
delx1
=
x
[
i1
].
x
-
x
[
i2
].
x
;
dely1
=
x
[
i1
].
y
-
x
[
i2
].
y
;
delz1
=
x
[
i1
].
z
-
x
[
i2
].
z
;
rsq1
=
delx1
*
delx1
+
dely1
*
dely1
+
delz1
*
delz1
;
r1
=
sqrt
(
rsq1
);
// 2nd bond
delx2
=
x
[
i3
].
x
-
x
[
i2
].
x
;
dely2
=
x
[
i3
].
y
-
x
[
i2
].
y
;
delz2
=
x
[
i3
].
z
-
x
[
i2
].
z
;
rsq2
=
delx2
*
delx2
+
dely2
*
dely2
+
delz2
*
delz2
;
r2
=
sqrt
(
rsq2
);
// c = cosine of angle
c
=
delx1
*
delx2
+
dely1
*
dely2
+
delz1
*
delz2
;
c
/=
r1
*
r2
;
if
(
c
>
1.0
)
c
=
1.0
;
if
(
c
<
-
1.0
)
c
=
-
1.0
;
// force & energy
if
(
EFLAG
)
eangle
=
k
[
type
]
*
(
1.0
+
c
);
a
=
k
[
type
];
a11
=
a
*
c
/
rsq1
;
a12
=
-
a
/
(
r1
*
r2
);
a22
=
a
*
c
/
rsq2
;
f1
[
0
]
=
a11
*
delx1
+
a12
*
delx2
;
f1
[
1
]
=
a11
*
dely1
+
a12
*
dely2
;
f1
[
2
]
=
a11
*
delz1
+
a12
*
delz2
;
f3
[
0
]
=
a22
*
delx2
+
a12
*
delx1
;
f3
[
1
]
=
a22
*
dely2
+
a12
*
dely1
;
f3
[
2
]
=
a22
*
delz2
+
a12
*
delz1
;
// apply force to each of 3 atoms
if
(
NEWTON_BOND
||
i1
<
nlocal
)
{
f
[
i1
].
x
+=
f1
[
0
];
f
[
i1
].
y
+=
f1
[
1
];
f
[
i1
].
z
+=
f1
[
2
];
}
if
(
NEWTON_BOND
||
i2
<
nlocal
)
{
f
[
i2
].
x
-=
f1
[
0
]
+
f3
[
0
];
f
[
i2
].
y
-=
f1
[
1
]
+
f3
[
1
];
f
[
i2
].
z
-=
f1
[
2
]
+
f3
[
2
];
}
if
(
NEWTON_BOND
||
i3
<
nlocal
)
{
f
[
i3
].
x
+=
f3
[
0
];
f
[
i3
].
y
+=
f3
[
1
];
f
[
i3
].
z
+=
f3
[
2
];
}
if
(
EVFLAG
)
ev_tally_thr
(
this
,
i1
,
i2
,
i3
,
nlocal
,
NEWTON_BOND
,
eangle
,
f1
,
f3
,
delx1
,
dely1
,
delz1
,
delx2
,
dely2
,
delz2
,
thr
);
}
}
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