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fix_nve_omp.cpp
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Wed, Oct 2, 09:00
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text/x-c
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Fri, Oct 4, 09:00 (2 d)
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rLAMMPS lammps
fix_nve_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.
------------------------------------------------------------------------- */
#include "fix_nve_omp.h"
#include "atom.h"
#include "force.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
typedef
struct
{
double
x
,
y
,
z
;
}
dbl3_t
;
#if defined(__GNUC__)
#define _noalias __restrict
#else
#define _noalias
#endif
/* ---------------------------------------------------------------------- */
FixNVEOMP
::
FixNVEOMP
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixNVE
(
lmp
,
narg
,
arg
)
{
}
/* ----------------------------------------------------------------------
allow for both per-type and per-atom mass
------------------------------------------------------------------------- */
void
FixNVEOMP
::
initial_integrate
(
int
vflag
)
{
// update v and x of atoms in group
dbl3_t
*
_noalias
const
x
=
(
dbl3_t
*
)
atom
->
x
[
0
];
dbl3_t
*
_noalias
const
v
=
(
dbl3_t
*
)
atom
->
v
[
0
];
const
dbl3_t
*
_noalias
const
f
=
(
dbl3_t
*
)
atom
->
f
[
0
];
const
int
*
const
mask
=
atom
->
mask
;
const
int
nlocal
=
(
igroup
==
atom
->
firstgroup
)
?
atom
->
nfirst
:
atom
->
nlocal
;
int
i
;
if
(
atom
->
rmass
)
{
const
double
*
const
rmass
=
atom
->
rmass
;
#if defined (_OPENMP)
#pragma omp parallel for private(i) default(none) schedule(static)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
const
double
dtfm
=
dtf
/
rmass
[
i
];
v
[
i
].
x
+=
dtfm
*
f
[
i
].
x
;
v
[
i
].
y
+=
dtfm
*
f
[
i
].
y
;
v
[
i
].
z
+=
dtfm
*
f
[
i
].
z
;
x
[
i
].
x
+=
dtv
*
v
[
i
].
x
;
x
[
i
].
y
+=
dtv
*
v
[
i
].
y
;
x
[
i
].
z
+=
dtv
*
v
[
i
].
z
;
}
}
else
{
const
double
*
const
mass
=
atom
->
mass
;
const
int
*
const
type
=
atom
->
type
;
#if defined (_OPENMP)
#pragma omp parallel for private(i) default(none) schedule(static)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
const
double
dtfm
=
dtf
/
mass
[
type
[
i
]];
v
[
i
].
x
+=
dtfm
*
f
[
i
].
x
;
v
[
i
].
y
+=
dtfm
*
f
[
i
].
y
;
v
[
i
].
z
+=
dtfm
*
f
[
i
].
z
;
x
[
i
].
x
+=
dtv
*
v
[
i
].
x
;
x
[
i
].
y
+=
dtv
*
v
[
i
].
y
;
x
[
i
].
z
+=
dtv
*
v
[
i
].
z
;
}
}
}
/* ---------------------------------------------------------------------- */
void
FixNVEOMP
::
final_integrate
()
{
// update v of atoms in group
dbl3_t
*
_noalias
const
v
=
(
dbl3_t
*
)
atom
->
v
[
0
];
const
dbl3_t
*
_noalias
const
f
=
(
dbl3_t
*
)
atom
->
f
[
0
];
const
int
*
const
mask
=
atom
->
mask
;
const
int
nlocal
=
(
igroup
==
atom
->
firstgroup
)
?
atom
->
nfirst
:
atom
->
nlocal
;
int
i
;
if
(
atom
->
rmass
)
{
const
double
*
const
rmass
=
atom
->
rmass
;
#if defined (_OPENMP)
#pragma omp parallel for private(i) default(none) schedule(static)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
const
double
dtfm
=
dtf
/
rmass
[
i
];
v
[
i
].
x
+=
dtfm
*
f
[
i
].
x
;
v
[
i
].
y
+=
dtfm
*
f
[
i
].
y
;
v
[
i
].
z
+=
dtfm
*
f
[
i
].
z
;
}
}
else
{
const
double
*
const
mass
=
atom
->
mass
;
const
int
*
const
type
=
atom
->
type
;
#if defined (_OPENMP)
#pragma omp parallel for private(i) default(none) schedule(static)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
const
double
dtfm
=
dtf
/
mass
[
type
[
i
]];
v
[
i
].
x
+=
dtfm
*
f
[
i
].
x
;
v
[
i
].
y
+=
dtfm
*
f
[
i
].
y
;
v
[
i
].
z
+=
dtfm
*
f
[
i
].
z
;
}
}
}
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