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fix_nve_intel.cpp
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Created
Mon, Oct 7, 20:16
Size
5 KB
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text/x-c
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Wed, Oct 9, 20:16 (1 d, 21 h)
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rLAMMPS lammps
fix_nve_intel.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: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "fix_nve_intel.h"
#include "atom.h"
#include "force.h"
#include "intel_preprocess.h"
#include "memory.h"
#include "neighbor.h"
#include "update.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
FixNVEIntel
::
FixNVEIntel
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixNVE
(
lmp
,
narg
,
arg
)
{
_dtfm
=
0
;
_nlocal3
=
0
;
_nlocal_max
=
0
;
}
/* ---------------------------------------------------------------------- */
FixNVEIntel
::~
FixNVEIntel
()
{
memory
->
destroy
(
_dtfm
);
}
/* ---------------------------------------------------------------------- */
void
FixNVEIntel
::
setup
(
int
vflag
)
{
FixNVE
::
setup
(
vflag
);
_nlocal3
=
3
*
atom
->
nlocal
;
if
(
atom
->
ntypes
>
1
)
reset_dt
();
}
/* ----------------------------------------------------------------------
allow for both per-type and per-atom mass
------------------------------------------------------------------------- */
void
FixNVEIntel
::
initial_integrate
(
int
vflag
)
{
// update v and x of atoms in group
double
*
_noalias
const
x
=
atom
->
x
[
0
];
double
*
_noalias
const
v
=
atom
->
v
[
0
];
const
double
*
_noalias
const
f
=
atom
->
f
[
0
];
if
(
igroup
==
0
&&
atom
->
ntypes
==
1
&&
!
atom
->
rmass
)
{
const
double
dtfm
=
dtf
/
atom
->
mass
[
1
];
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for
(
int
i
=
0
;
i
<
_nlocal3
;
i
++
)
{
v
[
i
]
+=
dtfm
*
f
[
i
];
x
[
i
]
+=
dtv
*
v
[
i
];
}
}
else
if
(
igroup
==
0
)
{
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for
(
int
i
=
0
;
i
<
_nlocal3
;
i
++
)
{
v
[
i
]
+=
_dtfm
[
i
]
*
f
[
i
];
x
[
i
]
+=
dtv
*
v
[
i
];
}
}
else
{
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for
(
int
i
=
0
;
i
<
_nlocal3
;
i
++
)
{
if
(
_dtfm
[
i
]
!=
0.0
)
{
v
[
i
]
+=
_dtfm
[
i
]
*
f
[
i
];
x
[
i
]
+=
dtv
*
v
[
i
];
}
}
}
}
/* ---------------------------------------------------------------------- */
void
FixNVEIntel
::
final_integrate
()
{
// update v of atoms in group
double
*
_noalias
const
v
=
atom
->
v
[
0
];
const
double
*
_noalias
const
f
=
atom
->
f
[
0
];
if
(
igroup
==
0
&&
atom
->
ntypes
==
1
&&
!
atom
->
rmass
)
{
_nlocal3
=
3
*
atom
->
nlocal
;
const
double
dtfm
=
dtf
/
atom
->
mass
[
1
];
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for
(
int
i
=
0
;
i
<
_nlocal3
;
i
++
)
v
[
i
]
+=
dtfm
*
f
[
i
];
}
else
{
if
(
neighbor
->
ago
==
0
)
reset_dt
();
#if defined(LMP_SIMD_COMPILER)
#pragma vector aligned
#pragma simd
#endif
for
(
int
i
=
0
;
i
<
_nlocal3
;
i
++
)
v
[
i
]
+=
_dtfm
[
i
]
*
f
[
i
];
}
}
void
FixNVEIntel
::
reset_dt
()
{
dtv
=
update
->
dt
;
dtf
=
0.5
*
update
->
dt
*
force
->
ftm2v
;
const
int
*
const
mask
=
atom
->
mask
;
const
int
nlocal
=
(
igroup
==
atom
->
firstgroup
)
?
atom
->
nfirst
:
atom
->
nlocal
;
if
(
nlocal
>
_nlocal_max
)
{
if
(
_nlocal_max
)
memory
->
destroy
(
_dtfm
);
_nlocal_max
=
static_cast
<
int
>
(
1.20
*
nlocal
);
memory
->
create
(
_dtfm
,
_nlocal_max
*
3
,
"fix_nve_intel:dtfm"
);
}
_nlocal3
=
nlocal
*
3
;
if
(
igroup
==
0
)
{
if
(
atom
->
rmass
)
{
const
double
*
const
rmass
=
atom
->
rmass
;
int
n
=
0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
_dtfm
[
n
++
]
=
dtf
/
rmass
[
i
];
_dtfm
[
n
++
]
=
dtf
/
rmass
[
i
];
_dtfm
[
n
++
]
=
dtf
/
rmass
[
i
];
}
}
else
{
const
double
*
const
mass
=
atom
->
mass
;
const
int
*
const
type
=
atom
->
type
;
int
n
=
0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
_dtfm
[
n
++
]
=
dtf
/
mass
[
type
[
i
]];
_dtfm
[
n
++
]
=
dtf
/
mass
[
type
[
i
]];
_dtfm
[
n
++
]
=
dtf
/
mass
[
type
[
i
]];
}
}
}
else
{
if
(
atom
->
rmass
)
{
const
double
*
const
rmass
=
atom
->
rmass
;
int
n
=
0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
_dtfm
[
n
++
]
=
dtf
/
rmass
[
i
];
_dtfm
[
n
++
]
=
dtf
/
rmass
[
i
];
_dtfm
[
n
++
]
=
dtf
/
rmass
[
i
];
}
else
{
_dtfm
[
n
++
]
=
0.0
;
_dtfm
[
n
++
]
=
0.0
;
_dtfm
[
n
++
]
=
0.0
;
}
}
else
{
const
double
*
const
mass
=
atom
->
mass
;
const
int
*
const
type
=
atom
->
type
;
int
n
=
0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
_dtfm
[
n
++
]
=
dtf
/
mass
[
type
[
i
]];
_dtfm
[
n
++
]
=
dtf
/
mass
[
type
[
i
]];
_dtfm
[
n
++
]
=
dtf
/
mass
[
type
[
i
]];
}
else
{
_dtfm
[
n
++
]
=
0.0
;
_dtfm
[
n
++
]
=
0.0
;
_dtfm
[
n
++
]
=
0.0
;
}
}
}
}
double
FixNVEIntel
::
memory_usage
()
{
return
FixNVE
::
memory_usage
()
+
_nlocal_max
*
3
*
sizeof
(
double
);
}
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