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compute_temp_eff.cpp
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Sun, May 26, 04:18
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rLAMMPS lammps
compute_temp_eff.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: 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 "modify.h"
#include "fix.h"
#include "group.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputeTempEff
::
ComputeTempEff
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
// error check
if
(
!
atom
->
spin_flag
||
!
atom
->
ervel_flag
)
error
->
all
(
"Compute temp/eff requires atom attributes spin, ervel"
);
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
::
init
()
{
fix_dof
=
0
;
for
(
int
i
=
0
;
i
<
modify
->
nfix
;
i
++
)
fix_dof
+=
modify
->
fix
[
i
]
->
dof
(
igroup
);
dof_compute
();
}
/* ---------------------------------------------------------------------- */
void
ComputeTempEff
::
dof_compute
()
{
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
);
// average over nuclear dof only
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
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
+=
0.75
*
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
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
]
+=
0.75
*
massone
*
ervel
[
i
]
*
ervel
[
i
];
t
[
1
]
+=
0.75
*
massone
*
ervel
[
i
]
*
ervel
[
i
];
t
[
2
]
+=
0.75
*
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
;
}
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