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fix_ave_force.cpp
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Created
Tue, Sep 3, 05:45
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4 KB
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text/x-c
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Thu, Sep 5, 05:45 (2 d)
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rLAMMPS lammps
fix_ave_force.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 "mpi.h"
#include "string.h"
#include "stdlib.h"
#include "fix_ave_force.h"
#include "atom.h"
#include "update.h"
#include "respa.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
FixAveForce
::
FixAveForce
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
6
)
error
->
all
(
"Illegal fix aveforce command"
);
xflag
=
yflag
=
zflag
=
1
;
if
(
strcmp
(
arg
[
3
],
"NULL"
)
==
0
)
xflag
=
0
;
else
xvalue
=
atof
(
arg
[
3
]);
if
(
strcmp
(
arg
[
4
],
"NULL"
)
==
0
)
yflag
=
0
;
else
yvalue
=
atof
(
arg
[
4
]);
if
(
strcmp
(
arg
[
5
],
"NULL"
)
==
0
)
zflag
=
0
;
else
zvalue
=
atof
(
arg
[
5
]);
}
/* ---------------------------------------------------------------------- */
int
FixAveForce
::
setmask
()
{
int
mask
=
0
;
mask
|=
POST_FORCE
;
mask
|=
POST_FORCE_RESPA
;
mask
|=
MIN_POST_FORCE
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixAveForce
::
init
()
{
if
(
strcmp
(
update
->
integrate_style
,
"respa"
)
==
0
)
nlevels_respa
=
((
Respa
*
)
update
->
integrate
)
->
nlevels
;
// ncount = total # of atoms in group
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
int
count
=
0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
count
++
;
MPI_Allreduce
(
&
count
,
&
ncount
,
1
,
MPI_INT
,
MPI_SUM
,
world
);
}
/* ---------------------------------------------------------------------- */
void
FixAveForce
::
setup
()
{
if
(
strcmp
(
update
->
integrate_style
,
"verlet"
)
==
0
)
post_force
(
1
);
else
for
(
int
ilevel
=
0
;
ilevel
<
nlevels_respa
;
ilevel
++
)
{
((
Respa
*
)
update
->
integrate
)
->
copy_flevel_f
(
ilevel
);
post_force_respa
(
1
,
ilevel
,
0
);
((
Respa
*
)
update
->
integrate
)
->
copy_f_flevel
(
ilevel
);
}
}
/* ---------------------------------------------------------------------- */
void
FixAveForce
::
min_setup
()
{
post_force
(
1
);
}
/* ---------------------------------------------------------------------- */
void
FixAveForce
::
post_force
(
int
vflag
)
{
// sum forces on participating atoms
double
**
f
=
atom
->
f
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
sum
[
3
];
sum
[
0
]
=
sum
[
1
]
=
sum
[
2
]
=
0.0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
sum
[
0
]
+=
f
[
i
][
0
];
sum
[
1
]
+=
f
[
i
][
1
];
sum
[
2
]
+=
f
[
i
][
2
];
}
// average the force on participating atoms
// add in requested amount
double
sumall
[
3
];
MPI_Allreduce
(
sum
,
sumall
,
3
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
sumall
[
0
]
=
sumall
[
0
]
/
ncount
+
xvalue
;
sumall
[
1
]
=
sumall
[
1
]
/
ncount
+
yvalue
;
sumall
[
2
]
=
sumall
[
2
]
/
ncount
+
zvalue
;
// set force of all participating atoms to same value
// only for active dimensions
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
if
(
xflag
)
f
[
i
][
0
]
=
sumall
[
0
];
if
(
yflag
)
f
[
i
][
1
]
=
sumall
[
1
];
if
(
zflag
)
f
[
i
][
2
]
=
sumall
[
2
];
}
}
/* ---------------------------------------------------------------------- */
void
FixAveForce
::
post_force_respa
(
int
vflag
,
int
ilevel
,
int
iloop
)
{
// ave + extra force on outermost level
// just ave on inner levels
if
(
ilevel
==
nlevels_respa
-
1
)
post_force
(
vflag
);
else
{
double
**
f
=
atom
->
f
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
sum
[
3
];
sum
[
0
]
=
sum
[
1
]
=
sum
[
2
]
=
0.0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
sum
[
0
]
+=
f
[
i
][
0
];
sum
[
1
]
+=
f
[
i
][
1
];
sum
[
2
]
+=
f
[
i
][
2
];
}
double
sumall
[
3
];
MPI_Allreduce
(
sum
,
sumall
,
3
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
sumall
[
0
]
=
sumall
[
0
]
/
ncount
;
sumall
[
1
]
=
sumall
[
1
]
/
ncount
;
sumall
[
2
]
=
sumall
[
2
]
/
ncount
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
if
(
xflag
)
f
[
i
][
0
]
=
sumall
[
0
];
if
(
yflag
)
f
[
i
][
1
]
=
sumall
[
1
];
if
(
zflag
)
f
[
i
][
2
]
=
sumall
[
2
];
}
}
}
/* ---------------------------------------------------------------------- */
void
FixAveForce
::
min_post_force
(
int
vflag
)
{
post_force
(
vflag
);
}
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