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compute_pair.cpp
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Wed, Sep 4, 12:29
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3 KB
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text/x-c
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Fri, Sep 6, 12:29 (2 d)
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rLAMMPS lammps
compute_pair.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 "compute_pair.h"
#include "update.h"
#include "force.h"
#include "pair.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
enum
{
EPAIR
,
EVDWL
,
ECOUL
};
/* ---------------------------------------------------------------------- */
ComputePair
::
ComputePair
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
<
4
||
narg
>
5
)
error
->
all
(
FLERR
,
"Illegal compute pair command"
);
scalar_flag
=
1
;
extscalar
=
1
;
peflag
=
1
;
timeflag
=
1
;
int
n
=
strlen
(
arg
[
3
])
+
1
;
if
(
lmp
->
suffix
)
n
+=
strlen
(
lmp
->
suffix
)
+
1
;
pstyle
=
new
char
[
n
];
strcpy
(
pstyle
,
arg
[
3
]);
if
(
narg
==
5
)
{
if
(
strcmp
(
arg
[
4
],
"epair"
)
==
0
)
evalue
=
EPAIR
;
if
(
strcmp
(
arg
[
4
],
"evdwl"
)
==
0
)
evalue
=
EVDWL
;
if
(
strcmp
(
arg
[
4
],
"ecoul"
)
==
0
)
evalue
=
ECOUL
;
}
else
evalue
=
EPAIR
;
// check if pair style with and without suffix exists
pair
=
force
->
pair_match
(
pstyle
,
1
);
if
(
!
pair
&&
lmp
->
suffix
)
{
strcat
(
pstyle
,
"/"
);
strcat
(
pstyle
,
lmp
->
suffix
);
pair
=
force
->
pair_match
(
pstyle
,
1
);
}
if
(
!
pair
)
error
->
all
(
FLERR
,
"Unrecognized pair style in compute pair command"
);
npair
=
pair
->
nextra
;
if
(
npair
)
{
vector_flag
=
1
;
size_vector
=
npair
;
extvector
=
1
;
one
=
new
double
[
npair
];
vector
=
new
double
[
npair
];
}
else
one
=
vector
=
NULL
;
}
/* ---------------------------------------------------------------------- */
ComputePair
::~
ComputePair
()
{
delete
[]
pstyle
;
delete
[]
one
;
delete
[]
vector
;
}
/* ---------------------------------------------------------------------- */
void
ComputePair
::
init
()
{
// recheck for pair style in case it has been deleted
pair
=
force
->
pair_match
(
pstyle
,
1
);
if
(
!
pair
)
error
->
all
(
FLERR
,
"Unrecognized pair style in compute pair command"
);
}
/* ---------------------------------------------------------------------- */
double
ComputePair
::
compute_scalar
()
{
invoked_scalar
=
update
->
ntimestep
;
if
(
update
->
eflag_global
!=
invoked_scalar
)
error
->
all
(
FLERR
,
"Energy was not tallied on needed timestep"
);
double
eng
;
if
(
evalue
==
EPAIR
)
eng
=
pair
->
eng_vdwl
+
pair
->
eng_coul
;
else
if
(
evalue
==
EVDWL
)
eng
=
pair
->
eng_vdwl
;
else
if
(
evalue
==
ECOUL
)
eng
=
pair
->
eng_coul
;
MPI_Allreduce
(
&
eng
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
return
scalar
;
}
/* ---------------------------------------------------------------------- */
void
ComputePair
::
compute_vector
()
{
invoked_vector
=
update
->
ntimestep
;
if
(
update
->
eflag_global
!=
invoked_vector
)
error
->
all
(
FLERR
,
"Energy was not tallied on needed timestep"
);
for
(
int
i
=
0
;
i
<
npair
;
i
++
)
one
[
i
]
=
pair
->
pvector
[
i
];
MPI_Allreduce
(
one
,
vector
,
npair
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
}
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