Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F86344617
compute_temp_eff.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, Oct 5, 23:07
Size
4 KB
Mime Type
text/x-c
Expires
Mon, Oct 7, 23:07 (1 d, 21 h)
Engine
blob
Format
Raw Data
Handle
21406679
Attached To
rLAMMPS lammps
compute_temp_eff.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: Andres Jaramillo-Botero (Caltech)
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "string.h"
#include "compute_temp_eff.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "group.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputeTempEff
::
ComputeTempEff
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
!
atom
->
electron_flag
)
error
->
all
(
FLERR
,
"Compute temp/eff requires atom style electron"
);
scalar_flag
=
vector_flag
=
1
;
size_vector
=
6
;
extscalar
=
0
;
extvector
=
1
;
tempflag
=
1
;
vector
=
new
double
[
size_vector
];
}
/* ---------------------------------------------------------------------- */
ComputeTempEff
::~
ComputeTempEff
()
{
delete
[]
vector
;
}
/* ---------------------------------------------------------------------- */
void
ComputeTempEff
::
setup
()
{
fix_dof
=
-
1
;
dof_compute
();
}
/* ---------------------------------------------------------------------- */
void
ComputeTempEff
::
dof_compute
()
{
if
(
fix_dof
)
adjust_dof_fix
();
double
natoms
=
group
->
count
(
igroup
);
dof
=
domain
->
dimension
*
natoms
;
dof
-=
extra_dof
+
fix_dof
;
int
*
spin
=
atom
->
spin
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
int
one
=
0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
if
(
fabs
(
spin
[
i
])
==
1
)
one
++
;
}
int
nelectrons
;
MPI_Allreduce
(
&
one
,
&
nelectrons
,
1
,
MPI_INT
,
MPI_SUM
,
world
);
// Assume 3/2 k T per nucleus
dof
-=
domain
->
dimension
*
nelectrons
;
if
(
dof
>
0.0
)
tfactor
=
force
->
mvv2e
/
(
dof
*
force
->
boltz
);
else
tfactor
=
0.0
;
}
/* ---------------------------------------------------------------------- */
double
ComputeTempEff
::
compute_scalar
()
{
invoked_scalar
=
update
->
ntimestep
;
double
**
v
=
atom
->
v
;
double
*
ervel
=
atom
->
ervel
;
double
*
mass
=
atom
->
mass
;
int
*
spin
=
atom
->
spin
;
int
*
type
=
atom
->
type
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
mefactor
=
domain
->
dimension
/
4.0
;
double
t
=
0.0
;
if
(
mass
)
{
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
t
+=
(
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
])
*
mass
[
type
[
i
]];
if
(
fabs
(
spin
[
i
])
==
1
)
t
+=
mefactor
*
mass
[
type
[
i
]]
*
ervel
[
i
]
*
ervel
[
i
];
}
}
}
MPI_Allreduce
(
&
t
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
if
(
dynamic
)
dof_compute
();
scalar
*=
tfactor
;
return
scalar
;
}
/* ---------------------------------------------------------------------- */
void
ComputeTempEff
::
compute_vector
()
{
int
i
;
invoked_vector
=
update
->
ntimestep
;
double
**
v
=
atom
->
v
;
double
*
ervel
=
atom
->
ervel
;
double
*
mass
=
atom
->
mass
;
int
*
spin
=
atom
->
spin
;
int
*
type
=
atom
->
type
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
mefactor
=
domain
->
dimension
/
4.0
;
double
massone
,
t
[
6
];
for
(
i
=
0
;
i
<
6
;
i
++
)
t
[
i
]
=
0.0
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
massone
=
mass
[
type
[
i
]];
t
[
0
]
+=
massone
*
v
[
i
][
0
]
*
v
[
i
][
0
];
t
[
1
]
+=
massone
*
v
[
i
][
1
]
*
v
[
i
][
1
];
t
[
2
]
+=
massone
*
v
[
i
][
2
]
*
v
[
i
][
2
];
t
[
3
]
+=
massone
*
v
[
i
][
0
]
*
v
[
i
][
1
];
t
[
4
]
+=
massone
*
v
[
i
][
0
]
*
v
[
i
][
2
];
t
[
5
]
+=
massone
*
v
[
i
][
1
]
*
v
[
i
][
2
];
if
(
fabs
(
spin
[
i
])
==
1
)
{
t
[
0
]
+=
mefactor
*
massone
*
ervel
[
i
]
*
ervel
[
i
];
t
[
1
]
+=
mefactor
*
massone
*
ervel
[
i
]
*
ervel
[
i
];
t
[
2
]
+=
mefactor
*
massone
*
ervel
[
i
]
*
ervel
[
i
];
}
}
MPI_Allreduce
(
t
,
vector
,
6
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
for
(
i
=
0
;
i
<
6
;
i
++
)
vector
[
i
]
*=
force
->
mvv2e
;
}
Event Timeline
Log In to Comment