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compute_ke_atom_eff.cpp
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Sun, Sep 1, 23:13
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rLAMMPS lammps
compute_ke_atom_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
------------------------------------------------------------------------- */
#include "math.h"
#include "string.h"
#include "compute_ke_atom_eff.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputeKEAtomEff
::
ComputeKEAtomEff
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
"Illegal compute ke/atom/eff command"
);
peratom_flag
=
1
;
size_peratom_cols
=
0
;
nmax
=
0
;
ke
=
NULL
;
// error check
if
(
!
atom
->
electron_flag
)
error
->
all
(
"Compute ke/atom/eff requires atom style electron"
);
}
/* ---------------------------------------------------------------------- */
ComputeKEAtomEff
::~
ComputeKEAtomEff
()
{
memory
->
destroy
(
ke
);
}
/* ---------------------------------------------------------------------- */
void
ComputeKEAtomEff
::
init
()
{
int
count
=
0
;
for
(
int
i
=
0
;
i
<
modify
->
ncompute
;
i
++
)
if
(
strcmp
(
modify
->
compute
[
i
]
->
style
,
"ke/atom/eff"
)
==
0
)
count
++
;
if
(
count
>
1
&&
comm
->
me
==
0
)
error
->
warning
(
"More than one compute ke/atom/eff"
);
}
/* ---------------------------------------------------------------------- */
void
ComputeKEAtomEff
::
compute_peratom
()
{
invoked_peratom
=
update
->
ntimestep
;
// grow ke array if necessary
if
(
atom
->
nlocal
>
nmax
)
{
memory
->
destroy
(
ke
);
nmax
=
atom
->
nmax
;
memory
->
create
(
ke
,
nmax
,
"compute/ke/atom/eff:ke"
);
vector_atom
=
ke
;
}
// compute kinetic energy for each atom in group
double
mvv2e
=
force
->
mvv2e
;
double
**
v
=
atom
->
v
;
double
*
ervel
=
atom
->
ervel
;
double
*
mass
=
atom
->
mass
;
int
*
spin
=
atom
->
spin
;
int
*
mask
=
atom
->
mask
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
if
(
mass
)
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
ke
[
i
]
=
0.5
*
mvv2e
*
mass
[
type
[
i
]]
*
(
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
]);
if
(
fabs
(
spin
[
i
])
==
1
)
ke
[
i
]
+=
0.5
*
mvv2e
*
mass
[
type
[
i
]]
*
ervel
[
i
]
*
ervel
[
i
]
*
0.75
;
}
else
ke
[
i
]
=
0.0
;
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double
ComputeKEAtomEff
::
memory_usage
()
{
double
bytes
=
nmax
*
sizeof
(
double
);
return
bytes
;
}
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