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fleur
fleur
Commits
eb56f293
Commit
eb56f293
authored
Feb 06, 2017
by
Daniel Wortmann
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Fixed small MPI bug in communication of coretail_lmax
parent
3b4ce373
Changes
3
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3 changed files
with
3 additions
and
6 deletions
+3
-6
mpi/mpi_bc_all.F90
mpi/mpi_bc_all.F90
+2
-2
mpi/setupMPI.F90
mpi/setupMPI.F90
+1
-1
vgen/psqpw.F90
vgen/psqpw.F90
+0
-3
No files found.
mpi/mpi_bc_all.F90
View file @
eb56f293
...
...
@@ -48,7 +48,7 @@ CONTAINS
EXTERNAL
MPI_BCAST
IF
(
mpi
%
irank
.EQ.
0
)
THEN
i
(
1
)
=
1
;
i
(
2
)
=
input
$
coretail_lmax
;
i
(
3
)
=
atoms
%
ntype
;
i
(
5
)
=
1
;
i
(
6
)
=
input
%
isec1
i
(
1
)
=
1
;
i
(
2
)
=
input
%
coretail_lmax
;
i
(
3
)
=
atoms
%
ntype
;
i
(
5
)
=
1
;
i
(
6
)
=
input
%
isec1
i
(
7
)
=
stars
%
ng2
;
i
(
8
)
=
stars
%
ng3
;
i
(
9
)
=
vacuum
%
nmz
;
i
(
10
)
=
vacuum
%
nmzxy
;
i
(
11
)
=
obsolete
%
lepr
i
(
12
)
=
input
%
jspins
;
i
(
13
)
=
vacuum
%
nvac
;
i
(
14
)
=
input
%
itmax
;
i
(
15
)
=
sliceplot
%
kk
;
i
(
16
)
=
vacuum
%
layers
i
(
17
)
=
sliceplot
%
nnne
;
i
(
18
)
=
banddos
%
ndir
;
i
(
19
)
=
stars
%
mx1
;
i
(
20
)
=
stars
%
mx2
;
i
(
21
)
=
stars
%
mx3
...
...
@@ -85,7 +85,7 @@ CONTAINS
input
%
jspins
=
i
(
12
)
;
vacuum
%
nvac
=
i
(
13
)
;
input
%
itmax
=
i
(
14
)
;
sliceplot
%
kk
=
i
(
15
)
;
vacuum
%
layers
=
i
(
16
)
stars
%
ng2
=
i
(
7
)
;
stars
%
ng3
=
i
(
8
)
;
vacuum
%
nmz
=
i
(
9
)
;
vacuum
%
nmzxy
=
i
(
10
)
;
obsolete
%
lepr
=
i
(
11
)
atoms
%
ntype
=
i
(
3
)
;
input
%
isec1
=
i
(
6
)
input
$
coretail_lmax
=
i
(
2
)
input
%
coretail_lmax
=
i
(
2
)
!
CALL
MPI_BCAST
(
r
,
SIZE
(
r
),
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
rdum
=
aMix_VHSE
(
r
(
27
)
);
rdum
=
omega_VHSE
(
r
(
28
)
)
...
...
mpi/setupMPI.F90
View file @
eb56f293
...
...
@@ -119,11 +119,11 @@ CONTAINS
i_mygroup
(
n
)
=
i
-1
ENDDO
! write (*,*) irank,n_groups,n_start,i_mygroup
CALL
MPI_COMM_GROUP
(
mpi
%
MPI_COMM
,
WORLD_GROUP
,
ierr
)
CALL
MPI_GROUP_INCL
(
WORLD_GROUP
,
mpi
%
n_size
,
i_mygroup
,
SUB_GROUP
,
ierr
)
CALL
MPI_COMM_CREATE
(
mpi
%
MPI_COMM
,
SUB_GROUP
,
mpi
%
SUB_COMM
,
ierr
)
write
(
*
,
"(a,i0,100i4)"
)
"MPI:"
,
mpi
%
sub_comm
,
mpi
%
irank
,
mpi
%
n_groups
,
mpi
%
n_size
,
n
,
i_mygroup
CALL
MPI_COMM_RANK
(
mpi
%
SUB_COMM
,
mpi
%
n_rank
,
ierr
)
#endif
...
...
vgen/psqpw.F90
View file @
eb56f293
...
...
@@ -195,9 +195,6 @@ CONTAINS
ENDIF
WRITE
(
6
,
FMT
=
8000
)
psint
WRITE
(
16
,
FMT
=
8000
)
psint
DO
k
=
2
,
stars
%
ng3
write
(
6
,
*
)
"PSQ"
,
k
,
psq
(
k
)
ENDDO
8000
FORMAT
(
/
,
10x
,
'integral of pseudo charge density inside the slab='
&
&
,
5x
,
2f11.6
)
IF
(
.NOT.
input
%
film
)
RETURN
...
...
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