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compute_reduce.cpp
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Sat, Oct 19, 14:58
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20 KB
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text/x-c
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Mon, Oct 21, 14:58 (2 d)
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blob
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rLAMMPS lammps
compute_reduce.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 <stdlib.h>
#include "compute_reduce.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "force.h"
#include "comm.h"
#include "group.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
enum
{
SUM
,
SUMSQ
,
MINN
,
MAXX
,
AVE
,
AVESQ
};
// also in ReduceRegion
enum
{
X
,
V
,
F
,
COMPUTE
,
FIX
,
VARIABLE
};
enum
{
PERATOM
,
LOCAL
};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
ComputeReduce
::
ComputeReduce
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
),
nvalues
(
0
),
which
(
NULL
),
argindex
(
NULL
),
flavor
(
NULL
),
value2index
(
NULL
),
ids
(
NULL
),
onevec
(
NULL
),
replace
(
NULL
),
indices
(
NULL
),
owner
(
NULL
),
idregion
(
NULL
),
varatom
(
NULL
)
{
int
iarg
=
0
;
if
(
strcmp
(
style
,
"reduce"
)
==
0
)
{
if
(
narg
<
5
)
error
->
all
(
FLERR
,
"Illegal compute reduce command"
);
idregion
=
NULL
;
iarg
=
3
;
}
else
if
(
strcmp
(
style
,
"reduce/region"
)
==
0
)
{
if
(
narg
<
6
)
error
->
all
(
FLERR
,
"Illegal compute reduce/region command"
);
iregion
=
domain
->
find_region
(
arg
[
3
]);
if
(
iregion
==
-
1
)
error
->
all
(
FLERR
,
"Region ID for compute reduce/region does not exist"
);
int
n
=
strlen
(
arg
[
3
])
+
1
;
idregion
=
new
char
[
n
];
strcpy
(
idregion
,
arg
[
3
]);
iarg
=
4
;
}
if
(
strcmp
(
arg
[
iarg
],
"sum"
)
==
0
)
mode
=
SUM
;
else
if
(
strcmp
(
arg
[
iarg
],
"sumsq"
)
==
0
)
mode
=
SUMSQ
;
else
if
(
strcmp
(
arg
[
iarg
],
"min"
)
==
0
)
mode
=
MINN
;
else
if
(
strcmp
(
arg
[
iarg
],
"max"
)
==
0
)
mode
=
MAXX
;
else
if
(
strcmp
(
arg
[
iarg
],
"ave"
)
==
0
)
mode
=
AVE
;
else
if
(
strcmp
(
arg
[
iarg
],
"avesq"
)
==
0
)
mode
=
AVESQ
;
else
error
->
all
(
FLERR
,
"Illegal compute reduce command"
);
iarg
++
;
MPI_Comm_rank
(
world
,
&
me
);
// expand args if any have wildcard character "*"
int
expand
=
0
;
char
**
earg
;
int
nargnew
=
input
->
expand_args
(
narg
-
iarg
,
&
arg
[
iarg
],
1
,
earg
);
if
(
earg
!=
&
arg
[
iarg
])
expand
=
1
;
arg
=
earg
;
// parse values until one isn't recognized
which
=
new
int
[
nargnew
];
argindex
=
new
int
[
nargnew
];
flavor
=
new
int
[
nargnew
];
ids
=
new
char
*
[
nargnew
];
value2index
=
new
int
[
nargnew
];
nvalues
=
0
;
iarg
=
0
;
while
(
iarg
<
nargnew
)
{
ids
[
nvalues
]
=
NULL
;
if
(
strcmp
(
arg
[
iarg
],
"x"
)
==
0
)
{
which
[
nvalues
]
=
X
;
argindex
[
nvalues
++
]
=
0
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"y"
)
==
0
)
{
which
[
nvalues
]
=
X
;
argindex
[
nvalues
++
]
=
1
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"z"
)
==
0
)
{
which
[
nvalues
]
=
X
;
argindex
[
nvalues
++
]
=
2
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"vx"
)
==
0
)
{
which
[
nvalues
]
=
V
;
argindex
[
nvalues
++
]
=
0
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"vy"
)
==
0
)
{
which
[
nvalues
]
=
V
;
argindex
[
nvalues
++
]
=
1
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"vz"
)
==
0
)
{
which
[
nvalues
]
=
V
;
argindex
[
nvalues
++
]
=
2
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"fx"
)
==
0
)
{
which
[
nvalues
]
=
F
;
argindex
[
nvalues
++
]
=
0
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"fy"
)
==
0
)
{
which
[
nvalues
]
=
F
;
argindex
[
nvalues
++
]
=
1
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"fz"
)
==
0
)
{
which
[
nvalues
]
=
F
;
argindex
[
nvalues
++
]
=
2
;
}
else
if
(
strncmp
(
arg
[
iarg
],
"c_"
,
2
)
==
0
||
strncmp
(
arg
[
iarg
],
"f_"
,
2
)
==
0
||
strncmp
(
arg
[
iarg
],
"v_"
,
2
)
==
0
)
{
if
(
arg
[
iarg
][
0
]
==
'c'
)
which
[
nvalues
]
=
COMPUTE
;
else
if
(
arg
[
iarg
][
0
]
==
'f'
)
which
[
nvalues
]
=
FIX
;
else
if
(
arg
[
iarg
][
0
]
==
'v'
)
which
[
nvalues
]
=
VARIABLE
;
int
n
=
strlen
(
arg
[
iarg
]);
char
*
suffix
=
new
char
[
n
];
strcpy
(
suffix
,
&
arg
[
iarg
][
2
]);
char
*
ptr
=
strchr
(
suffix
,
'['
);
if
(
ptr
)
{
if
(
suffix
[
strlen
(
suffix
)
-
1
]
!=
']'
)
error
->
all
(
FLERR
,
"Illegal compute reduce command"
);
argindex
[
nvalues
]
=
atoi
(
ptr
+
1
);
*
ptr
=
'\0'
;
}
else
argindex
[
nvalues
]
=
0
;
n
=
strlen
(
suffix
)
+
1
;
ids
[
nvalues
]
=
new
char
[
n
];
strcpy
(
ids
[
nvalues
],
suffix
);
nvalues
++
;
delete
[]
suffix
;
}
else
break
;
iarg
++
;
}
// optional args
replace
=
new
int
[
nvalues
];
for
(
int
i
=
0
;
i
<
nvalues
;
i
++
)
replace
[
i
]
=
-
1
;
while
(
iarg
<
nargnew
)
{
if
(
strcmp
(
arg
[
iarg
],
"replace"
)
==
0
)
{
if
(
iarg
+
3
>
narg
)
error
->
all
(
FLERR
,
"Illegal compute reduce command"
);
if
(
mode
!=
MINN
&&
mode
!=
MAXX
)
error
->
all
(
FLERR
,
"Compute reduce replace requires min or max mode"
);
int
col1
=
atoi
(
arg
[
iarg
+
1
])
-
1
;
int
col2
=
atoi
(
arg
[
iarg
+
2
])
-
1
;
if
(
col1
<
0
||
col1
>=
nvalues
||
col2
<
0
||
col2
>=
nvalues
)
error
->
all
(
FLERR
,
"Illegal compute reduce command"
);
if
(
col1
==
col2
)
error
->
all
(
FLERR
,
"Illegal compute reduce command"
);
if
(
replace
[
col1
]
>=
0
||
replace
[
col2
]
>=
0
)
error
->
all
(
FLERR
,
"Invalid replace values in compute reduce"
);
replace
[
col1
]
=
col2
;
iarg
+=
3
;
}
else
error
->
all
(
FLERR
,
"Illegal compute reduce command"
);
}
// delete replace if not set
int
flag
=
0
;
for
(
int
i
=
0
;
i
<
nvalues
;
i
++
)
if
(
replace
[
i
]
>=
0
)
flag
=
1
;
if
(
!
flag
)
{
delete
[]
replace
;
replace
=
NULL
;
}
// if wildcard expansion occurred, free earg memory from expand_args()
if
(
expand
)
{
for
(
int
i
=
0
;
i
<
nargnew
;
i
++
)
delete
[]
earg
[
i
];
memory
->
sfree
(
earg
);
}
// setup and error check
for
(
int
i
=
0
;
i
<
nvalues
;
i
++
)
{
if
(
which
[
i
]
==
X
||
which
[
i
]
==
V
||
which
[
i
]
==
F
)
flavor
[
i
]
=
PERATOM
;
else
if
(
which
[
i
]
==
COMPUTE
)
{
int
icompute
=
modify
->
find_compute
(
ids
[
i
]);
if
(
icompute
<
0
)
error
->
all
(
FLERR
,
"Compute ID for compute reduce does not exist"
);
if
(
modify
->
compute
[
icompute
]
->
peratom_flag
)
{
flavor
[
i
]
=
PERATOM
;
if
(
argindex
[
i
]
==
0
&&
modify
->
compute
[
icompute
]
->
size_peratom_cols
!=
0
)
error
->
all
(
FLERR
,
"Compute reduce compute does not "
"calculate a per-atom vector"
);
if
(
argindex
[
i
]
&&
modify
->
compute
[
icompute
]
->
size_peratom_cols
==
0
)
error
->
all
(
FLERR
,
"Compute reduce compute does not "
"calculate a per-atom array"
);
if
(
argindex
[
i
]
&&
argindex
[
i
]
>
modify
->
compute
[
icompute
]
->
size_peratom_cols
)
error
->
all
(
FLERR
,
"Compute reduce compute array is accessed out-of-range"
);
}
else
if
(
modify
->
compute
[
icompute
]
->
local_flag
)
{
flavor
[
i
]
=
LOCAL
;
if
(
argindex
[
i
]
==
0
&&
modify
->
compute
[
icompute
]
->
size_local_cols
!=
0
)
error
->
all
(
FLERR
,
"Compute reduce compute does not "
"calculate a local vector"
);
if
(
argindex
[
i
]
&&
modify
->
compute
[
icompute
]
->
size_local_cols
==
0
)
error
->
all
(
FLERR
,
"Compute reduce compute does not "
"calculate a local array"
);
if
(
argindex
[
i
]
&&
argindex
[
i
]
>
modify
->
compute
[
icompute
]
->
size_local_cols
)
error
->
all
(
FLERR
,
"Compute reduce compute array is accessed out-of-range"
);
}
else
error
->
all
(
FLERR
,
"Compute reduce compute calculates global values"
);
}
else
if
(
which
[
i
]
==
FIX
)
{
int
ifix
=
modify
->
find_fix
(
ids
[
i
]);
if
(
ifix
<
0
)
error
->
all
(
FLERR
,
"Fix ID for compute reduce does not exist"
);
if
(
modify
->
fix
[
ifix
]
->
peratom_flag
)
{
flavor
[
i
]
=
PERATOM
;
if
(
argindex
[
i
]
==
0
&&
modify
->
fix
[
ifix
]
->
size_peratom_cols
!=
0
)
error
->
all
(
FLERR
,
"Compute reduce fix does not "
"calculate a per-atom vector"
);
if
(
argindex
[
i
]
&&
modify
->
fix
[
ifix
]
->
size_peratom_cols
==
0
)
error
->
all
(
FLERR
,
"Compute reduce fix does not "
"calculate a per-atom array"
);
if
(
argindex
[
i
]
&&
argindex
[
i
]
>
modify
->
fix
[
ifix
]
->
size_peratom_cols
)
error
->
all
(
FLERR
,
"Compute reduce fix array is accessed out-of-range"
);
}
else
if
(
modify
->
fix
[
ifix
]
->
local_flag
)
{
flavor
[
i
]
=
LOCAL
;
if
(
argindex
[
i
]
==
0
&&
modify
->
fix
[
ifix
]
->
size_local_cols
!=
0
)
error
->
all
(
FLERR
,
"Compute reduce fix does not "
"calculate a local vector"
);
if
(
argindex
[
i
]
&&
modify
->
fix
[
ifix
]
->
size_local_cols
==
0
)
error
->
all
(
FLERR
,
"Compute reduce fix does not "
"calculate a local array"
);
if
(
argindex
[
i
]
&&
argindex
[
i
]
>
modify
->
fix
[
ifix
]
->
size_local_cols
)
error
->
all
(
FLERR
,
"Compute reduce fix array is accessed out-of-range"
);
}
else
error
->
all
(
FLERR
,
"Compute reduce fix calculates global values"
);
}
else
if
(
which
[
i
]
==
VARIABLE
)
{
int
ivariable
=
input
->
variable
->
find
(
ids
[
i
]);
if
(
ivariable
<
0
)
error
->
all
(
FLERR
,
"Variable name for compute reduce does not exist"
);
if
(
input
->
variable
->
atomstyle
(
ivariable
)
==
0
)
error
->
all
(
FLERR
,
"Compute reduce variable is not atom-style variable"
);
flavor
[
i
]
=
PERATOM
;
}
}
// this compute produces either a scalar or vector
if
(
nvalues
==
1
)
{
scalar_flag
=
1
;
if
(
mode
==
SUM
||
mode
==
SUMSQ
)
extscalar
=
1
;
else
extscalar
=
0
;
vector
=
onevec
=
NULL
;
indices
=
owner
=
NULL
;
}
else
{
vector_flag
=
1
;
size_vector
=
nvalues
;
if
(
mode
==
SUM
||
mode
==
SUMSQ
)
extvector
=
1
;
else
extvector
=
0
;
vector
=
new
double
[
size_vector
];
onevec
=
new
double
[
size_vector
];
indices
=
new
int
[
size_vector
];
owner
=
new
int
[
size_vector
];
}
maxatom
=
0
;
varatom
=
NULL
;
}
/* ---------------------------------------------------------------------- */
ComputeReduce
::~
ComputeReduce
()
{
delete
[]
which
;
delete
[]
argindex
;
delete
[]
flavor
;
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
delete
[]
ids
[
m
];
delete
[]
ids
;
delete
[]
value2index
;
delete
[]
replace
;
delete
[]
idregion
;
delete
[]
vector
;
delete
[]
onevec
;
delete
[]
indices
;
delete
[]
owner
;
memory
->
destroy
(
varatom
);
}
/* ---------------------------------------------------------------------- */
void
ComputeReduce
::
init
()
{
// set indices of all computes,fixes,variables
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
{
if
(
which
[
m
]
==
COMPUTE
)
{
int
icompute
=
modify
->
find_compute
(
ids
[
m
]);
if
(
icompute
<
0
)
error
->
all
(
FLERR
,
"Compute ID for compute reduce does not exist"
);
value2index
[
m
]
=
icompute
;
}
else
if
(
which
[
m
]
==
FIX
)
{
int
ifix
=
modify
->
find_fix
(
ids
[
m
]);
if
(
ifix
<
0
)
error
->
all
(
FLERR
,
"Fix ID for compute reduce does not exist"
);
value2index
[
m
]
=
ifix
;
}
else
if
(
which
[
m
]
==
VARIABLE
)
{
int
ivariable
=
input
->
variable
->
find
(
ids
[
m
]);
if
(
ivariable
<
0
)
error
->
all
(
FLERR
,
"Variable name for compute reduce does not exist"
);
value2index
[
m
]
=
ivariable
;
}
else
value2index
[
m
]
=
-
1
;
}
// set index and check validity of region
if
(
idregion
)
{
iregion
=
domain
->
find_region
(
idregion
);
if
(
iregion
==
-
1
)
error
->
all
(
FLERR
,
"Region ID for compute reduce/region does not exist"
);
}
}
/* ---------------------------------------------------------------------- */
double
ComputeReduce
::
compute_scalar
()
{
invoked_scalar
=
update
->
ntimestep
;
double
one
=
compute_one
(
0
,
-
1
);
if
(
mode
==
SUM
||
mode
==
SUMSQ
)
{
MPI_Allreduce
(
&
one
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
}
else
if
(
mode
==
MINN
)
{
MPI_Allreduce
(
&
one
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_MIN
,
world
);
}
else
if
(
mode
==
MAXX
)
{
MPI_Allreduce
(
&
one
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_MAX
,
world
);
}
else
if
(
mode
==
AVE
||
mode
==
AVESQ
)
{
MPI_Allreduce
(
&
one
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
bigint
n
=
count
(
0
);
if
(
n
)
scalar
/=
n
;
}
return
scalar
;
}
/* ---------------------------------------------------------------------- */
void
ComputeReduce
::
compute_vector
()
{
invoked_vector
=
update
->
ntimestep
;
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
if
(
!
replace
||
replace
[
m
]
<
0
)
{
onevec
[
m
]
=
compute_one
(
m
,
-
1
);
indices
[
m
]
=
index
;
}
if
(
mode
==
SUM
||
mode
==
SUMSQ
)
{
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
MPI_Allreduce
(
&
onevec
[
m
],
&
vector
[
m
],
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
}
else
if
(
mode
==
MINN
)
{
if
(
!
replace
)
{
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
MPI_Allreduce
(
&
onevec
[
m
],
&
vector
[
m
],
1
,
MPI_DOUBLE
,
MPI_MIN
,
world
);
}
else
{
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
if
(
replace
[
m
]
<
0
)
{
pairme
.
value
=
onevec
[
m
];
pairme
.
proc
=
me
;
MPI_Allreduce
(
&
pairme
,
&
pairall
,
1
,
MPI_DOUBLE_INT
,
MPI_MINLOC
,
world
);
vector
[
m
]
=
pairall
.
value
;
owner
[
m
]
=
pairall
.
proc
;
}
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
if
(
replace
[
m
]
>=
0
)
{
if
(
me
==
owner
[
replace
[
m
]])
vector
[
m
]
=
compute_one
(
m
,
indices
[
replace
[
m
]]);
MPI_Bcast
(
&
vector
[
m
],
1
,
MPI_DOUBLE
,
owner
[
replace
[
m
]],
world
);
}
}
}
else
if
(
mode
==
MAXX
)
{
if
(
!
replace
)
{
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
MPI_Allreduce
(
&
onevec
[
m
],
&
vector
[
m
],
1
,
MPI_DOUBLE
,
MPI_MAX
,
world
);
}
else
{
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
if
(
replace
[
m
]
<
0
)
{
pairme
.
value
=
onevec
[
m
];
pairme
.
proc
=
me
;
MPI_Allreduce
(
&
pairme
,
&
pairall
,
1
,
MPI_DOUBLE_INT
,
MPI_MAXLOC
,
world
);
vector
[
m
]
=
pairall
.
value
;
owner
[
m
]
=
pairall
.
proc
;
}
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
if
(
replace
[
m
]
>=
0
)
{
if
(
me
==
owner
[
replace
[
m
]])
vector
[
m
]
=
compute_one
(
m
,
indices
[
replace
[
m
]]);
MPI_Bcast
(
&
vector
[
m
],
1
,
MPI_DOUBLE
,
owner
[
replace
[
m
]],
world
);
}
}
}
else
if
(
mode
==
AVE
||
mode
==
AVESQ
)
{
for
(
int
m
=
0
;
m
<
nvalues
;
m
++
)
{
MPI_Allreduce
(
&
onevec
[
m
],
&
vector
[
m
],
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
bigint
n
=
count
(
m
);
if
(
n
)
vector
[
m
]
/=
n
;
}
}
}
/* ----------------------------------------------------------------------
calculate reduced value for one input M and return it
if flag = -1:
sum/min/max/ave all values in vector
for per-atom quantities, limit to atoms in group
if mode = MIN or MAX, also set index to which vector value wins
if flag >= 0: simply return vector[flag]
------------------------------------------------------------------------- */
double
ComputeReduce
::
compute_one
(
int
m
,
int
flag
)
{
int
i
;
// invoke the appropriate attribute,compute,fix,variable
// for flag = -1, compute scalar quantity by scanning over atom properties
// only include atoms in group for atom properties and per-atom quantities
index
=
-
1
;
int
vidx
=
value2index
[
m
];
int
aidx
=
argindex
[
m
];
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
one
=
0.0
;
if
(
mode
==
MINN
)
one
=
BIG
;
if
(
mode
==
MAXX
)
one
=
-
BIG
;
if
(
which
[
m
]
==
X
)
{
double
**
x
=
atom
->
x
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
combine
(
one
,
x
[
i
][
aidx
],
i
);
}
else
one
=
x
[
flag
][
aidx
];
}
else
if
(
which
[
m
]
==
V
)
{
double
**
v
=
atom
->
v
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
combine
(
one
,
v
[
i
][
aidx
],
i
);
}
else
one
=
v
[
flag
][
aidx
];
}
else
if
(
which
[
m
]
==
F
)
{
double
**
f
=
atom
->
f
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
combine
(
one
,
f
[
i
][
aidx
],
i
);
}
else
one
=
f
[
flag
][
aidx
];
// invoke compute if not previously invoked
}
else
if
(
which
[
m
]
==
COMPUTE
)
{
Compute
*
compute
=
modify
->
compute
[
vidx
];
if
(
flavor
[
m
]
==
PERATOM
)
{
if
(
!
(
compute
->
invoked_flag
&
INVOKED_PERATOM
))
{
compute
->
compute_peratom
();
compute
->
invoked_flag
|=
INVOKED_PERATOM
;
}
if
(
aidx
==
0
)
{
double
*
comp_vec
=
compute
->
vector_atom
;
int
n
=
nlocal
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
combine
(
one
,
comp_vec
[
i
],
i
);
}
else
one
=
comp_vec
[
flag
];
}
else
{
double
**
carray_atom
=
compute
->
array_atom
;
int
n
=
nlocal
;
int
aidxm1
=
aidx
-
1
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
combine
(
one
,
carray_atom
[
i
][
aidxm1
],
i
);
}
else
one
=
carray_atom
[
flag
][
aidxm1
];
}
}
else
if
(
flavor
[
m
]
==
LOCAL
)
{
if
(
!
(
compute
->
invoked_flag
&
INVOKED_LOCAL
))
{
compute
->
compute_local
();
compute
->
invoked_flag
|=
INVOKED_LOCAL
;
}
if
(
aidx
==
0
)
{
double
*
comp_vec
=
compute
->
vector_local
;
int
n
=
compute
->
size_local_rows
;
if
(
flag
<
0
)
for
(
i
=
0
;
i
<
n
;
i
++
)
combine
(
one
,
comp_vec
[
i
],
i
);
else
one
=
comp_vec
[
flag
];
}
else
{
double
**
carray_local
=
compute
->
array_local
;
int
n
=
compute
->
size_local_rows
;
int
aidxm1
=
aidx
-
1
;
if
(
flag
<
0
)
for
(
i
=
0
;
i
<
n
;
i
++
)
combine
(
one
,
carray_local
[
i
][
aidxm1
],
i
);
else
one
=
carray_local
[
flag
][
aidxm1
];
}
}
// access fix fields, check if fix frequency is a match
}
else
if
(
which
[
m
]
==
FIX
)
{
if
(
update
->
ntimestep
%
modify
->
fix
[
vidx
]
->
peratom_freq
)
error
->
all
(
FLERR
,
"Fix used in compute reduce not "
"computed at compatible time"
);
Fix
*
fix
=
modify
->
fix
[
vidx
];
if
(
flavor
[
m
]
==
PERATOM
)
{
if
(
aidx
==
0
)
{
double
*
fix_vector
=
fix
->
vector_atom
;
int
n
=
nlocal
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
combine
(
one
,
fix_vector
[
i
],
i
);
}
else
one
=
fix_vector
[
flag
];
}
else
{
double
**
fix_array
=
fix
->
array_atom
;
int
aidxm1
=
aidx
-
1
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
combine
(
one
,
fix_array
[
i
][
aidxm1
],
i
);
}
else
one
=
fix_array
[
flag
][
aidxm1
];
}
}
else
if
(
flavor
[
m
]
==
LOCAL
)
{
if
(
aidx
==
0
)
{
double
*
fix_vector
=
fix
->
vector_local
;
int
n
=
fix
->
size_local_rows
;
if
(
flag
<
0
)
for
(
i
=
0
;
i
<
n
;
i
++
)
combine
(
one
,
fix_vector
[
i
],
i
);
else
one
=
fix_vector
[
flag
];
}
else
{
double
**
fix_array
=
fix
->
array_local
;
int
n
=
fix
->
size_local_rows
;
int
aidxm1
=
aidx
-
1
;
if
(
flag
<
0
)
for
(
i
=
0
;
i
<
n
;
i
++
)
combine
(
one
,
fix_array
[
i
][
aidxm1
],
i
);
else
one
=
fix_array
[
flag
][
aidxm1
];
}
}
// evaluate atom-style variable
}
else
if
(
which
[
m
]
==
VARIABLE
)
{
if
(
atom
->
nmax
>
maxatom
)
{
maxatom
=
atom
->
nmax
;
memory
->
destroy
(
varatom
);
memory
->
create
(
varatom
,
maxatom
,
"reduce:varatom"
);
}
input
->
variable
->
compute_atom
(
vidx
,
igroup
,
varatom
,
1
,
0
);
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
combine
(
one
,
varatom
[
i
],
i
);
}
else
one
=
varatom
[
flag
];
}
return
one
;
}
/* ---------------------------------------------------------------------- */
bigint
ComputeReduce
::
count
(
int
m
)
{
int
vidx
=
value2index
[
m
];
if
(
which
[
m
]
==
X
||
which
[
m
]
==
V
||
which
[
m
]
==
F
)
return
group
->
count
(
igroup
);
else
if
(
which
[
m
]
==
COMPUTE
)
{
Compute
*
compute
=
modify
->
compute
[
vidx
];
if
(
flavor
[
m
]
==
PERATOM
)
{
return
group
->
count
(
igroup
);
}
else
if
(
flavor
[
m
]
==
LOCAL
)
{
bigint
ncount
=
compute
->
size_local_rows
;
bigint
ncountall
;
MPI_Allreduce
(
&
ncount
,
&
ncountall
,
1
,
MPI_LMP_BIGINT
,
MPI_SUM
,
world
);
return
ncountall
;
}
}
else
if
(
which
[
m
]
==
FIX
)
{
Fix
*
fix
=
modify
->
fix
[
vidx
];
if
(
flavor
[
m
]
==
PERATOM
)
{
return
group
->
count
(
igroup
);
}
else
if
(
flavor
[
m
]
==
LOCAL
)
{
bigint
ncount
=
fix
->
size_local_rows
;
bigint
ncountall
;
MPI_Allreduce
(
&
ncount
,
&
ncountall
,
1
,
MPI_LMP_BIGINT
,
MPI_SUM
,
world
);
return
ncountall
;
}
}
else
if
(
which
[
m
]
==
VARIABLE
)
return
group
->
count
(
igroup
);
bigint
dummy
=
0
;
return
dummy
;
}
/* ----------------------------------------------------------------------
combine two values according to reduction mode
for MIN/MAX, also update index with winner
------------------------------------------------------------------------- */
void
ComputeReduce
::
combine
(
double
&
one
,
double
two
,
int
i
)
{
if
(
mode
==
SUM
||
mode
==
AVE
)
one
+=
two
;
else
if
(
mode
==
SUMSQ
||
mode
==
AVESQ
)
one
+=
two
*
two
;
else
if
(
mode
==
MINN
)
{
if
(
two
<
one
)
{
one
=
two
;
index
=
i
;
}
}
else
if
(
mode
==
MAXX
)
{
if
(
two
>
one
)
{
one
=
two
;
index
=
i
;
}
}
}
/* ----------------------------------------------------------------------
memory usage of varatom
------------------------------------------------------------------------- */
double
ComputeReduce
::
memory_usage
()
{
double
bytes
=
maxatom
*
sizeof
(
double
);
return
bytes
;
}
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