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compute_pe_mol_tally.cpp
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Fri, Sep 6, 19:21
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rLAMMPS lammps
compute_pe_mol_tally.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 "compute_pe_mol_tally.h"
#include "atom.h"
#include "group.h"
#include "pair.h"
#include "update.h"
#include "memory.h"
#include "error.h"
#include "force.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputePEMolTally
::
ComputePEMolTally
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
<
4
)
error
->
all
(
FLERR
,
"Illegal compute pe/mol/tally command"
);
igroup2
=
group
->
find
(
arg
[
3
]);
if
(
igroup2
==
-
1
)
error
->
all
(
FLERR
,
"Could not find compute pe/mol/tally second group ID"
);
groupbit2
=
group
->
bitmask
[
igroup2
];
vector_flag
=
1
;
size_vector
=
4
;
timeflag
=
1
;
extvector
=
1
;
peflag
=
1
;
// we need Pair::ev_tally() to be run
did_compute
=
invoked_vector
=
-
1
;
vector
=
new
double
[
size_vector
];
}
/* ---------------------------------------------------------------------- */
ComputePEMolTally
::~
ComputePEMolTally
()
{
if
(
force
&&
force
->
pair
)
force
->
pair
->
del_tally_callback
(
this
);
delete
[]
vector
;
}
/* ---------------------------------------------------------------------- */
void
ComputePEMolTally
::
init
()
{
if
(
force
->
pair
==
NULL
)
error
->
all
(
FLERR
,
"Trying to use compute pe/mol/tally with no pair style"
);
else
force
->
pair
->
add_tally_callback
(
this
);
if
(
atom
->
molecule_flag
==
0
)
error
->
all
(
FLERR
,
"Compute pe/mol/tally requires molecule IDs."
);
if
(
force
->
pair
->
single_enable
==
0
||
force
->
pair
->
manybody_flag
)
error
->
all
(
FLERR
,
"Compute pe/mol/tally used with incompatible pair style."
);
if
((
comm
->
me
==
0
)
&&
(
force
->
bond
||
force
->
angle
||
force
->
dihedral
||
force
->
improper
||
force
->
kspace
))
error
->
warning
(
FLERR
,
"Compute pe/mol/tally only called from pair style"
);
did_compute
=
-
1
;
}
/* ---------------------------------------------------------------------- */
void
ComputePEMolTally
::
pair_tally_callback
(
int
i
,
int
j
,
int
nlocal
,
int
newton
,
double
evdwl
,
double
ecoul
,
double
,
double
,
double
,
double
)
{
const
int
*
const
mask
=
atom
->
mask
;
const
tagint
*
const
molid
=
atom
->
molecule
;
// do setup work that needs to be done only once per timestep
if
(
did_compute
!=
update
->
ntimestep
)
{
did_compute
=
update
->
ntimestep
;
etotal
[
0
]
=
etotal
[
1
]
=
etotal
[
2
]
=
etotal
[
3
]
=
0.0
;
}
if
(
((
mask
[
i
]
&
groupbit
)
&&
(
mask
[
j
]
&
groupbit2
))
||
((
mask
[
i
]
&
groupbit2
)
&&
(
mask
[
j
]
&
groupbit
))
){
evdwl
*=
0.5
;
ecoul
*=
0.5
;
if
(
newton
||
i
<
nlocal
)
{
if
(
molid
[
i
]
==
molid
[
j
])
{
etotal
[
0
]
+=
evdwl
;
etotal
[
1
]
+=
ecoul
;
}
else
{
etotal
[
2
]
+=
evdwl
;
etotal
[
3
]
+=
ecoul
;
}
}
if
(
newton
||
j
<
nlocal
)
{
if
(
molid
[
i
]
==
molid
[
j
])
{
etotal
[
0
]
+=
evdwl
;
etotal
[
1
]
+=
ecoul
;
}
else
{
etotal
[
2
]
+=
evdwl
;
etotal
[
3
]
+=
ecoul
;
}
}
}
}
/* ---------------------------------------------------------------------- */
void
ComputePEMolTally
::
compute_vector
()
{
invoked_vector
=
update
->
ntimestep
;
if
((
did_compute
!=
invoked_vector
)
||
(
update
->
eflag_global
!=
invoked_vector
))
error
->
all
(
FLERR
,
"Energy was not tallied on needed timestep"
);
// sum accumulated energies across procs
MPI_Allreduce
(
etotal
,
vector
,
size_vector
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
}
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