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fix_freeze.cpp
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Sun, Oct 13, 22:09
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Tue, Oct 15, 22:09 (2 d)
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rLAMMPS lammps
fix_freeze.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 "string.h"
#include "fix_freeze.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "respa.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
FixFreeze
::
FixFreeze
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
FLERR
,
"Illegal fix freeze command"
);
if
(
!
atom
->
torque_flag
)
error
->
all
(
FLERR
,
"Fix freeze requires atom attribute torque"
);
vector_flag
=
1
;
size_vector
=
3
;
global_freq
=
1
;
extvector
=
1
;
force_flag
=
0
;
foriginal
[
0
]
=
foriginal
[
1
]
=
foriginal
[
2
]
=
0.0
;
}
/* ---------------------------------------------------------------------- */
int
FixFreeze
::
setmask
()
{
int
mask
=
0
;
mask
|=
POST_FORCE
;
mask
|=
POST_FORCE_RESPA
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixFreeze
::
init
()
{
// error if more than one freeze fix
// because accessed by pair style granular and fix gran/diag
int
count
=
0
;
for
(
int
i
=
0
;
i
<
modify
->
nfix
;
i
++
)
if
(
strcmp
(
modify
->
fix
[
i
]
->
style
,
"freeze"
)
==
0
)
count
++
;
if
(
count
>
1
)
error
->
all
(
FLERR
,
"More than one fix freeze"
);
}
/* ---------------------------------------------------------------------- */
void
FixFreeze
::
setup
(
int
vflag
)
{
if
(
strstr
(
update
->
integrate_style
,
"verlet"
))
post_force
(
vflag
);
else
{
int
nlevels_respa
=
((
Respa
*
)
update
->
integrate
)
->
nlevels
;
for
(
int
ilevel
=
0
;
ilevel
<
nlevels_respa
;
ilevel
++
)
{
((
Respa
*
)
update
->
integrate
)
->
copy_flevel_f
(
ilevel
);
post_force_respa
(
vflag
,
ilevel
,
0
);
((
Respa
*
)
update
->
integrate
)
->
copy_f_flevel
(
ilevel
);
}
}
}
/* ---------------------------------------------------------------------- */
void
FixFreeze
::
post_force
(
int
vflag
)
{
double
**
f
=
atom
->
f
;
double
**
torque
=
atom
->
torque
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
if
(
igroup
==
atom
->
firstgroup
)
nlocal
=
atom
->
nfirst
;
foriginal
[
0
]
=
foriginal
[
1
]
=
foriginal
[
2
]
=
0.0
;
force_flag
=
0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
foriginal
[
0
]
+=
f
[
i
][
0
];
foriginal
[
1
]
+=
f
[
i
][
1
];
foriginal
[
2
]
+=
f
[
i
][
2
];
f
[
i
][
0
]
=
0.0
;
f
[
i
][
1
]
=
0.0
;
f
[
i
][
2
]
=
0.0
;
torque
[
i
][
0
]
=
0.0
;
torque
[
i
][
1
]
=
0.0
;
torque
[
i
][
2
]
=
0.0
;
}
}
/* ---------------------------------------------------------------------- */
void
FixFreeze
::
post_force_respa
(
int
vflag
,
int
ilevel
,
int
iloop
)
{
post_force
(
vflag
);
}
/* ----------------------------------------------------------------------
return components of total force on fix group before force was changed
------------------------------------------------------------------------- */
double
FixFreeze
::
compute_vector
(
int
n
)
{
// only sum across procs one time
if
(
force_flag
==
0
)
{
MPI_Allreduce
(
foriginal
,
foriginal_all
,
3
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
force_flag
=
1
;
}
return
foriginal_all
[
n
];
}
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