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fix_eos_cv.cpp
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Sat, Jul 6, 04:04
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rLAMMPS lammps
fix_eos_cv.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: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */
#include <stdlib.h>
#include <string.h>
#include "fix_eos_cv.h"
#include "atom.h"
#include "error.h"
#include "force.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
FixEOScv
::
FixEOScv
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
4
)
error
->
all
(
FLERR
,
"Illegal fix eos/cv command"
);
cvEOS
=
force
->
numeric
(
FLERR
,
arg
[
3
]);
if
(
cvEOS
<=
0.0
)
error
->
all
(
FLERR
,
"EOS cv must be > 0.0"
);
restart_peratom
=
1
;
nevery
=
1
;
if
(
atom
->
dpd_flag
!=
1
)
error
->
all
(
FLERR
,
"FixEOScv requires atom_style with internal temperature and energies (e.g. dpd)"
);
}
/* ---------------------------------------------------------------------- */
int
FixEOScv
::
setmask
()
{
int
mask
=
0
;
mask
|=
POST_INTEGRATE
;
mask
|=
END_OF_STEP
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixEOScv
::
init
()
{
int
nlocal
=
atom
->
nlocal
;
int
*
mask
=
atom
->
mask
;
double
*
uCond
=
atom
->
uCond
;
double
*
uMech
=
atom
->
uMech
;
double
*
dpdTheta
=
atom
->
dpdTheta
;
if
(
this
->
restart_reset
){
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
dpdTheta
[
i
]
=
(
uCond
[
i
]
+
uMech
[
i
])
/
cvEOS
;
}
else
{
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
if
(
dpdTheta
[
i
]
<=
0.0
)
error
->
one
(
FLERR
,
"Internal temperature <= zero"
);
uCond
[
i
]
=
0.5
*
cvEOS
*
dpdTheta
[
i
];
uMech
[
i
]
=
0.5
*
cvEOS
*
dpdTheta
[
i
];
}
}
}
/* ---------------------------------------------------------------------- */
void
FixEOScv
::
post_integrate
()
{
int
nlocal
=
atom
->
nlocal
;
int
*
mask
=
atom
->
mask
;
double
*
uCond
=
atom
->
uCond
;
double
*
uMech
=
atom
->
uMech
;
double
*
dpdTheta
=
atom
->
dpdTheta
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
){
dpdTheta
[
i
]
=
(
uCond
[
i
]
+
uMech
[
i
])
/
cvEOS
;
if
(
dpdTheta
[
i
]
<=
0.0
)
error
->
one
(
FLERR
,
"Internal temperature <= zero"
);
}
}
/* ---------------------------------------------------------------------- */
void
FixEOScv
::
end_of_step
()
{
int
nlocal
=
atom
->
nlocal
;
int
*
mask
=
atom
->
mask
;
double
*
uCond
=
atom
->
uCond
;
double
*
uMech
=
atom
->
uMech
;
double
*
dpdTheta
=
atom
->
dpdTheta
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
){
dpdTheta
[
i
]
=
(
uCond
[
i
]
+
uMech
[
i
])
/
cvEOS
;
if
(
dpdTheta
[
i
]
<=
0.0
)
error
->
one
(
FLERR
,
"Internal temperature <= zero"
);
}
}
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