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fleur
fleur
Commits
046cb70b
Commit
046cb70b
authored
Mar 13, 2019
by
Matthias Redies
Browse files
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merge develop
parents
81708430
73bbd502
Changes
10
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10 changed files
with
189 additions
and
81 deletions
+189
-81
.gitlab-ci.yml
.gitlab-ci.yml
+1
-1
io/cdnpot_io_hdf.F90
io/cdnpot_io_hdf.F90
+11
-13
io/pot_io.F90
io/pot_io.F90
+17
-22
io/writeBasis.F90
io/writeBasis.F90
+6
-6
juDFT/string.f90
juDFT/string.f90
+14
-0
juDFT/time.F90
juDFT/time.F90
+71
-1
main/fleur.F90
main/fleur.F90
+2
-2
mix/kerker.F90
mix/kerker.F90
+2
-0
mpi/CMakeLists.txt
mpi/CMakeLists.txt
+1
-1
mpi/mpi_bc_tool.F90
mpi/mpi_bc_tool.F90
+64
-35
No files found.
.gitlab-ci.yml
View file @
046cb70b
...
...
@@ -123,7 +123,7 @@ build-intel:
-
build.intel.debug
script
:
-
set +e && source compilervars.sh intel64 && set -e ; ulimit -s unlimited
-
cd /builds/fleur/fleur; FC=mpiifort FLEUR_LIBRARIES="-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64" ./configure.sh -t -d -l intel INTEL_MPI ; cd build.intel.debug; make -j
4
-
cd /builds/fleur/fleur;
CC=gcc
FC=mpiifort FLEUR_LIBRARIES="-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64" ./configure.sh -t -d -l intel INTEL_MPI ; cd build.intel.debug; make -j
4
only
:
-
schedules
-
triggers
...
...
io/cdnpot_io_hdf.F90
View file @
046cb70b
...
...
@@ -1946,9 +1946,10 @@ MODULE m_cdnpot_io_hdf
SUBROUTINE
writePotentialHDF
(
input
,
fileID
,
archiveName
,
potentialType
,&
starsIndex
,
latharmsIndex
,
structureIndex
,
stepfunctionIndex
,&
iter
,
fr
,
fpw
,
fz
,
fzxy
)
iter
,
pot
,
fpw
)
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_potden
),
INTENT
(
IN
)
::
pot
INTEGER
(
HID_T
),
INTENT
(
IN
)
::
fileID
INTEGER
,
INTENT
(
IN
)
::
potentialType
INTEGER
,
INTENT
(
IN
)
::
starsIndex
,
latharmsIndex
,
structureIndex
...
...
@@ -1957,10 +1958,7 @@ MODULE m_cdnpot_io_hdf
INTEGER
,
INTENT
(
IN
)
::
iter
REAL
,
INTENT
(
IN
)
::
fr
(:,:,:,:)
REAL
,
INTENT
(
IN
)
::
fz
(:,:,:)
COMPLEX
,
INTENT
(
IN
)
::
fpw
(:,:)
COMPLEX
,
INTENT
(
IN
)
::
fzxy
(:,:,:,:)
INTEGER
::
ntype
,
jmtd
,
nmzd
,
nmzxyd
,
nlhd
,
ng3
,
ng2
INTEGER
::
nmz
,
nvac
,
od_nq2
,
nmzxy
...
...
@@ -2070,7 +2068,7 @@ MODULE m_cdnpot_io_hdf
dimsInt
(:
4
)
=
(/
jmtd
,
nlhd
+1
,
ntype
,
input
%
jspins
/)
CALL
h5dopen_f
(
groupID
,
'fr'
,
frSetID
,
hdfError
)
CALL
io_write_real4
(
frSetID
,(/
1
,
1
,
1
,
1
/),
dimsInt
(:
4
),
fr
)
CALL
io_write_real4
(
frSetID
,(/
1
,
1
,
1
,
1
/),
dimsInt
(:
4
),
pot
%
mt
)
CALL
h5dclose_f
(
frSetID
,
hdfError
)
dimsInt
(:
3
)
=
(/
2
,
ng3
,
input
%
jspins
/)
...
...
@@ -2081,12 +2079,12 @@ MODULE m_cdnpot_io_hdf
IF
(
l_film
)
THEN
dimsInt
(:
3
)
=
(/
nmzd
,
2
,
input
%
jspins
/)
CALL
h5dopen_f
(
groupID
,
'fz'
,
fzSetID
,
hdfError
)
CALL
io_write_real3
(
fzSetID
,(/
1
,
1
,
1
/),
dimsInt
(:
3
),
fz
)
CALL
io_write_real3
(
fzSetID
,(/
1
,
1
,
1
/),
dimsInt
(:
3
),
pot
%
vacz
(:,:,:
input
%
jspins
)
)
CALL
h5dclose_f
(
fzSetID
,
hdfError
)
dimsInt
(:
5
)
=
(/
2
,
nmzxyd
,
ng2
-1
,
2
,
input
%
jspins
/)
CALL
h5dopen_f
(
groupID
,
'fzxy'
,
fzxySetID
,
hdfError
)
CALL
io_write_complex4
(
fzxySetID
,(/
-1
,
1
,
1
,
1
,
1
/),
dimsInt
(:
5
),
fzxy
)
CALL
io_write_complex4
(
fzxySetID
,(/
-1
,
1
,
1
,
1
,
1
/),
dimsInt
(:
5
),
pot
%
vacxy
(:,:,:,:
input
%
jspins
)
)
CALL
h5dclose_f
(
fzxySetID
,
hdfError
)
END
IF
...
...
@@ -2099,7 +2097,7 @@ MODULE m_cdnpot_io_hdf
CALL
h5screate_simple_f
(
4
,
dims
(:
4
),
frSpaceID
,
hdfError
)
CALL
h5dcreate_f
(
groupID
,
"fr"
,
H5T_NATIVE_DOUBLE
,
frSpaceID
,
frSetID
,
hdfError
)
CALL
h5sclose_f
(
frSpaceID
,
hdfError
)
CALL
io_write_real4
(
frSetID
,(/
1
,
1
,
1
,
1
/),
dimsInt
(:
4
),
fr
)
CALL
io_write_real4
(
frSetID
,(/
1
,
1
,
1
,
1
/),
dimsInt
(:
4
),
pot
%
mt
)
CALL
h5dclose_f
(
frSetID
,
hdfError
)
dims
(:
3
)
=
(/
2
,
ng3
,
input
%
jspins
/)
...
...
@@ -2116,7 +2114,7 @@ MODULE m_cdnpot_io_hdf
CALL
h5screate_simple_f
(
3
,
dims
(:
3
),
fzSpaceID
,
hdfError
)
CALL
h5dcreate_f
(
groupID
,
"fz"
,
H5T_NATIVE_DOUBLE
,
fzSpaceID
,
fzSetID
,
hdfError
)
CALL
h5sclose_f
(
fzSpaceID
,
hdfError
)
CALL
io_write_real3
(
fzSetID
,(/
1
,
1
,
1
/),
dimsInt
(:
3
),
fz
)
CALL
io_write_real3
(
fzSetID
,(/
1
,
1
,
1
/),
dimsInt
(:
3
),
pot
%
vacz
(:,:,:
input
%
jspins
)
)
CALL
h5dclose_f
(
fzSetID
,
hdfError
)
dims
(:
5
)
=
(/
2
,
nmzxyd
,
ng2
-1
,
2
,
input
%
jspins
/)
...
...
@@ -2124,7 +2122,7 @@ MODULE m_cdnpot_io_hdf
CALL
h5screate_simple_f
(
5
,
dims
(:
5
),
fzxySpaceID
,
hdfError
)
CALL
h5dcreate_f
(
groupID
,
"fzxy"
,
H5T_NATIVE_DOUBLE
,
fzxySpaceID
,
fzxySetID
,
hdfError
)
CALL
h5sclose_f
(
fzxySpaceID
,
hdfError
)
CALL
io_write_complex4
(
fzxySetID
,(/
-1
,
1
,
1
,
1
,
1
/),
dimsInt
(:
5
),
fzxy
)
CALL
io_write_complex4
(
fzxySetID
,(/
-1
,
1
,
1
,
1
,
1
/),
dimsInt
(:
5
),
pot
%
vacxy
(:,:,:,:
input
%
jspins
)
)
CALL
h5dclose_f
(
fzxySetID
,
hdfError
)
END
IF
...
...
@@ -2149,7 +2147,7 @@ MODULE m_cdnpot_io_hdf
CALL
h5screate_simple_f
(
4
,
dims
(:
4
),
frSpaceID
,
hdfError
)
CALL
h5dcreate_f
(
groupID
,
"fr"
,
H5T_NATIVE_DOUBLE
,
frSpaceID
,
frSetID
,
hdfError
)
CALL
h5sclose_f
(
frSpaceID
,
hdfError
)
CALL
io_write_real4
(
frSetID
,(/
1
,
1
,
1
,
1
/),
dimsInt
(:
4
),
fr
)
CALL
io_write_real4
(
frSetID
,(/
1
,
1
,
1
,
1
/),
dimsInt
(:
4
),
pot
%
mt
)
CALL
h5dclose_f
(
frSetID
,
hdfError
)
dims
(:
3
)
=
(/
2
,
ng3
,
input
%
jspins
/)
...
...
@@ -2166,7 +2164,7 @@ MODULE m_cdnpot_io_hdf
CALL
h5screate_simple_f
(
3
,
dims
(:
3
),
fzSpaceID
,
hdfError
)
CALL
h5dcreate_f
(
groupID
,
"fz"
,
H5T_NATIVE_DOUBLE
,
fzSpaceID
,
fzSetID
,
hdfError
)
CALL
h5sclose_f
(
fzSpaceID
,
hdfError
)
CALL
io_write_real3
(
fzSetID
,(/
1
,
1
,
1
/),
dimsInt
(:
3
),
fz
)
CALL
io_write_real3
(
fzSetID
,(/
1
,
1
,
1
/),
dimsInt
(:
3
),
pot
%
vacz
(:,:,:
input
%
jspins
)
)
CALL
h5dclose_f
(
fzSetID
,
hdfError
)
dims
(:
5
)
=
(/
2
,
nmzxyd
,
ng2
-1
,
2
,
input
%
jspins
/)
...
...
@@ -2174,7 +2172,7 @@ MODULE m_cdnpot_io_hdf
CALL
h5screate_simple_f
(
5
,
dims
(:
5
),
fzxySpaceID
,
hdfError
)
CALL
h5dcreate_f
(
groupID
,
"fzxy"
,
H5T_NATIVE_DOUBLE
,
fzxySpaceID
,
fzxySetID
,
hdfError
)
CALL
h5sclose_f
(
fzxySpaceID
,
hdfError
)
CALL
io_write_complex4
(
fzxySetID
,(/
-1
,
1
,
1
,
1
,
1
/),
dimsInt
(:
5
),
fzxy
)
CALL
io_write_complex4
(
fzxySetID
,(/
-1
,
1
,
1
,
1
,
1
/),
dimsInt
(:
5
),
pot
%
vacxy
(:,:,:,:
input
%
jspins
)
)
CALL
h5dclose_f
(
fzxySetID
,
hdfError
)
END
IF
...
...
io/pot_io.F90
View file @
046cb70b
...
...
@@ -160,23 +160,23 @@ MODULE m_pot_io
END
SUBROUTINE
readPotential
SUBROUTINE
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,&
iter
,
fr
,
fpw
,
fz
,
fzxy
)
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
iter
,
pot
,
fpw
)
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
pot
INTEGER
,
INTENT
(
IN
)
::
iter
INTEGER
,
INTENT
(
IN
)
::
archiveType
! ..
! .. Array Arguments ..
COMPLEX
,
INTENT
(
IN
)
::
fpw
(
stars
%
ng3
,
input
%
jspins
),
fzxy
(
vacuum
%
nmzxyd
,
stars
%
ng2
-1
,
2
,
input
%
jspins
)
REAL
,
INTENT
(
IN
)
::
fr
(
atoms
%
jmtd
,
0
:
sphhar
%
nlhd
,
atoms
%
ntype
,
input
%
jspins
),
fz
(
vacuum
%
nmzd
,
2
,
input
%
jspins
)
COMPLEX
,
INTENT
(
IN
)
::
fpw
(
stars
%
ng3
,
input
%
jspins
)
! local variables
INTEGER
::
mode
,
iUnit
...
...
@@ -191,9 +191,6 @@ MODULE m_pot_io
INTEGER
::
potentialType
CHARACTER
(
LEN
=
30
)
::
archiveName
REAL
::
fzTemp
(
vacuum
%
nmzd
,
2
,
input
%
jspins
)
COMPLEX
::
fzxyTemp
(
vacuum
%
nmzxyd
,
stars
%
ng2
-1
,
2
,
input
%
jspins
)
CALL
getMode
(
mode
)
IF
(
mode
.EQ.
POT_HDF5_MODE
)
THEN
...
...
@@ -218,19 +215,17 @@ MODULE m_pot_io
potentialType
=
POTENTIAL_TYPE_IN_const
fzTemp
(:,:,:)
=
fz
(:,:,:)
fzxyTemp
(:,:,:,:)
=
fzxy
(:,:,:,:)
IF
(
vacuum
%
nvac
.EQ.
1
)
THEN
fzTemp
(:,
2
,:)
=
fzTemp
(:,
1
,:)
pot
%
vacz
(:,
2
,:)
=
pot
%
vacz
(:,
1
,:)
IF
(
sym
%
invs
)
THEN
fzxyTemp
(:,:,
2
,:)
=
CONJG
(
fzxyTemp
(:,:,
1
,:))
pot
%
vacxy
(:,:,
2
,:)
=
CONJG
(
pot
%
vacxy
(:,:,
1
,:))
ELSE
fzxyTemp
(:,:,
2
,:)
=
fzxyTemp
(:,:,
1
,:)
pot
%
vacxy
(:,:,
2
,:)
=
pot
%
vacxy
(:,:,
1
,:)
END
IF
END
IF
CALL
writePotentialHDF
(
input
,
fileID
,
archiveName
,
potentialType
,&
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
currentStepfunctionIndex
,
iter
,
fr
,
fpw
,
fzTemp
,
fzxyTemp
)
currentStepfunctionIndex
,
iter
,
pot
,
fpw
)
IF
(
l_storeIndices
)
THEN
CALL
writePOTHeaderData
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,&
...
...
@@ -258,7 +253,7 @@ MODULE m_pot_io
iUnit
=
11
OPEN
(
iUnit
,
file
=
TRIM
(
ADJUSTL
(
filename
)),
form
=
'unformatted'
,
status
=
'unknown'
)
CALL
wrtdop
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,&
iUnit
,
iter
,
fr
,
fpw
,
fz
,
fzxy
)
iUnit
,
iter
,
pot
%
mt
,
fpw
,
pot
%
vacz
(:,:,:
input
%
jspins
),
pot
%
vacxy
(:,:,:,:
input
%
jspins
)
)
CLOSE
(
iUnit
)
END
IF
...
...
io/writeBasis.F90
View file @
046cb70b
...
...
@@ -38,9 +38,9 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
TYPE
(
t_atoms
),
INTENT
(
INOUT
)
::
atoms
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_potden
),
INTENT
(
IN
)
::
vTot
TYPE
(
t_potden
),
INTENT
(
IN
)
::
vCoul
TYPE
(
t_potden
),
INTENT
(
IN
)
::
vx
TYPE
(
t_potden
),
INTENT
(
IN
OUT
)
::
vTot
TYPE
(
t_potden
),
INTENT
(
IN
OUT
)
::
vCoul
TYPE
(
t_potden
),
INTENT
(
IN
OUT
)
::
vx
TYPE
(
t_mpi
),
INTENT
(
IN
)
::
mpi
TYPE
(
t_results
),
INTENT
(
INOUT
)::
results
INTEGER
,
INTENT
(
IN
)
::
eig_id
...
...
@@ -631,9 +631,9 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
END
DO
CALL
h5fclose_f
(
fileID
,
hdfError
)
!-------------------------write potential--------------------
CALL
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
POT_ARCHIVE_TYPE_TOT_const
,
vTot
%
iter
,
vTot
%
mt
,
vTot
%
pw_w
,
vTot
%
vacz
,
vTot
%
vacxy
)
CALL
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
POT_ARCHIVE_TYPE_COUL_const
,
vCoul
%
iter
,
vCoul
%
mt
,
vCoul
%
pw_w
,
vCoul
%
vacz
,
vCoul
%
vacxy
)
CALL
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
POT_ARCHIVE_TYPE_X_const
,
vx
%
iter
,
vx
%
mt
,
vx
%
pw_w
,
vx
%
vacz
,
vx
%
vacxy
)
CALL
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
POT_ARCHIVE_TYPE_TOT_const
,
vTot
%
iter
,
vTot
,
vTot
%
pw_w
)
CALL
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
POT_ARCHIVE_TYPE_COUL_const
,
vCoul
%
iter
,
vCoul
,
vCoul
%
pw_w
)
CALL
writePotential
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
POT_ARCHIVE_TYPE_X_const
,
vx
%
iter
,
vx
,
vx
%
pw_w
)
END
IF
...
...
juDFT/string.f90
View file @
046cb70b
...
...
@@ -44,4 +44,18 @@ contains
write
(
ret_str
,
*
)
num
ret_str
=
strip
(
ret_str
)
end
function
int2str
function
float2str
(
num
)
result
(
ret_str
)
implicit
none
real
,
intent
(
in
)
::
num
character
(
len
=
:),
allocatable
::
ret_str
allocate
(
character
(
100
)
::
ret_str
)
if
(
num
>=
1e-1
.and.
num
<=
1e4
)
then
write
(
ret_str
,
"(F10.5)"
)
num
else
write
(
ret_str
,
"(ES10.4)"
)
num
endif
ret_str
=
strip
(
ret_str
)
end
function
float2str
end
module
m_juDFT_string
juDFT/time.F90
View file @
046cb70b
...
...
@@ -263,6 +263,71 @@ CONTAINS
END
SUBROUTINE
priv_writetimes
!<-- S:writetimes()
RECURSIVE
SUBROUTINE
priv_genjson
(
timer
,
level
,
outstr
,
opt_idstr
)
use
m_judft_string
IMPLICIT
NONE
TYPE
(
t_timer
),
INTENT
(
IN
)
::
timer
INTEGER
,
INTENT
(
IN
)
::
level
CHARACTER
(
len
=
:),
allocatable
,
INTENT
(
INOUT
)
::
outstr
CHARACTER
(
len
=
:),
allocatable
,
optional
::
opt_idstr
CHARACTER
(
len
=
1
),
PARAMETER
::
nl
=
NEW_LINE
(
"A"
)
INTEGER
,
PARAMETER
::
indent_spaces
=
3
INTEGER
::
n
REAL
::
time
CHARACTER
(
LEN
=
30
)::
timername
CHARACTER
(
LEN
=
:),
allocatable
::
idstr
if
(
present
(
opt_idstr
))
then
idstr
=
opt_idstr
else
idstr
=
""
endif
IF
(
timer
%
starttime
>
0
)
THEN
time
=
timer
%
time
+
cputime
()
-
timer
%
starttime
timername
=
timer
%
name
//
" not term."
ELSE
time
=
timer
%
time
timername
=
timer
%
name
ENDIF
IF
(
time
>=
min_time
*
globaltimer
%
time
)
THEN
if
(
level
>
1
)
outstr
=
outstr
//
nl
outstr
=
outstr
//
idstr
//
"{"
idstr
=
idstr
//
repeat
(
" "
,
indent_spaces
)
outstr
=
outstr
//
nl
//
idstr
//
'"timername" : "'
//
trim
(
timername
)
//
'",'
outstr
=
outstr
//
nl
//
idstr
//
'"totaltime" : '
//
float2str
(
time
)
if
(
level
>
1
)
then
outstr
=
outstr
//
","
outstr
=
outstr
//
nl
//
idstr
//
'"mintime" : '
//
float2str
(
timer
%
mintime
)//
','
outstr
=
outstr
//
nl
//
idstr
//
'"maxtime" : '
//
float2str
(
timer
%
maxtime
)//
','
outstr
=
outstr
//
nl
//
idstr
//
'"ncalls" : '
//
int2str
(
timer
%
no_calls
)
endif
time
=
0
DO
n
=
1
,
timer
%
n_subtimers
time
=
time
+
timer
%
subtimer
(
n
)
%
p
%
time
ENDDO
if
(
timer
%
n_subtimers
>
0
)
then
!add comma behind ncalls
outstr
=
outstr
//
","
outstr
=
outstr
//
nl
//
idstr
//
'"subtimers": '
//
"["
idstr
=
idstr
//
repeat
(
" "
,
indent_spaces
)
DO
n
=
1
,
timer
%
n_subtimers
CALL
priv_genjson
(
timer
%
subtimer
(
n
)
%
p
,
level
+
1
,
outstr
,
idstr
)
if
(
n
/
=
timer
%
n_subtimers
)
outstr
=
outstr
//
","
ENDDO
idstr
=
idstr
(:
len
(
idstr
)
-
indent_spaces
)
outstr
=
outstr
//
nl
//
idstr
//
']'
endif
ENDIF
idstr
=
idstr
(:
len
(
idstr
)
-
indent_spaces
)
outstr
=
outstr
//
nl
//
idstr
//
"}"
END
SUBROUTINE
priv_genjson
RECURSIVE
SUBROUTINE
writelocation
(
location
)
!writes the stack of current timers to std-out
...
...
@@ -285,6 +350,7 @@ CONTAINS
LOGICAL
,
INTENT
(
IN
),
OPTIONAL
::
stdout
INTEGER
::
fn
,
irank
=
0
LOGICAL
::
l_out
CHARACTER
(
len
=
:),
allocatable
::
json_str
#ifdef CPP_MPI
INCLUDE
"mpif.h"
INTEGER
::
err
,
isize
...
...
@@ -314,7 +380,6 @@ CONTAINS
WRITE
(
fn
,
*
)
"Program used "
,
isize
,
" PE"
#endif
CALL
priv_writetimes
(
globaltimer
,
1
,
fn
)
WRITE
(
fn
,
*
)
WRITE
(
fn
,
*
)
"-------------------------------------------------"
WRITE
(
fn
,
*
)
...
...
@@ -324,6 +389,11 @@ CONTAINS
FLUSH
(
fn
)
IF
(
.NOT.
l_out
)
CLOSE
(
2
)
json_str
=
""
call
priv_genjson
(
globaltimer
,
1
,
json_str
)
open
(
32
,
file
=
"juDFT_times.json"
)
write
(
32
,
"(A)"
)
json_str
close
(
32
)
END
SUBROUTINE
writetimes
! writes all times to out.xml file
...
...
main/fleur.F90
View file @
046cb70b
...
...
@@ -245,7 +245,7 @@ CONTAINS
CALL
forcetheo
%
start
(
vtot
,
mpi
%
irank
==
0
)
forcetheoloop
:
DO
WHILE
(
forcetheo
%
next_job
(
iter
==
input
%
itmax
,
noco
))
CALL
timestart
(
"gen
eration of hamiltonian and diagonalization
(total)"
)
CALL
timestart
(
"gen
. of hamil. and diag.
(total)"
)
CALL
timestart
(
"eigen"
)
vTemp
=
vTot
CALL
timestart
(
"Updating energy parameters"
)
...
...
@@ -278,7 +278,7 @@ CONTAINS
IF
(
noco
%
l_soc
.AND..NOT.
noco
%
l_noco
)
&
CALL
eigenso
(
eig_id
,
mpi
,
DIMENSION
,
stars
,
vacuum
,
atoms
,
sphhar
,&
obsolete
,
sym
,
cell
,
noco
,
input
,
kpts
,
oneD
,
vTot
,
enpara
,
results
)
CALL
timestop
(
"gen
eration of hamiltonian and diagonalization
(total)"
)
CALL
timestop
(
"gen
. of hamil. and diag.
(total)"
)
#ifdef CPP_MPI
CALL
MPI_BARRIER
(
mpi
%
mpi_comm
,
ierr
)
...
...
mix/kerker.F90
View file @
046cb70b
...
...
@@ -17,7 +17,9 @@ CONTAINS
USE
m_types
USE
m_types_mixvector
USE
m_constants
#ifdef CPP_MPI
USE
m_mpi_bc_potden
#endif
IMPLICIT
NONE
TYPE
(
t_oneD
),
INTENT
(
in
)
::
oneD
TYPE
(
t_input
),
INTENT
(
in
)
::
input
...
...
mpi/CMakeLists.txt
View file @
046cb70b
set
(
fleur_F90
${
fleur_F90
}
mpi/mpi_bc_xcpot.F90
mpi/mpi_bc_tool.F90
mpi/setupMPI.F90
)
if
(
${
FLEUR_USE_MPI
}
)
...
...
@@ -14,6 +15,5 @@ if (${FLEUR_USE_MPI})
mpi/mpi_reduce_potden.F90
mpi/mpi_make_groups.F90
mpi/mpi_dist_forcetheorem.F90
mpi/mpi_bc_tool.F90
)
endif
()
mpi/mpi_bc_tool.F90
View file @
046cb70b
...
...
@@ -8,7 +8,9 @@ MODULE m_mpi_bc_tool
USE
m_judft
IMPLICIT
NONE
PRIVATE
#ifdef CPP_MPI
INCLUDE
'mpif.h'
#endif
!This interface is used to broadcast data. On the recieving PE the data-array is first allocated to
!have the same shape as the one on irank
INTERFACE
mpi_bc
...
...
@@ -16,7 +18,6 @@ MODULE m_mpi_bc_tool
MODULE
PROCEDURE
mpi_bc_real
,
mpi_bc_real1
,
mpi_bc_real2
,
mpi_bc_real3
,
mpi_bc_real4
,
mpi_bc_real5
MODULE
PROCEDURE
mpi_bc_complex
,
mpi_bc_complex1
,
mpi_bc_complex2
,
mpi_bc_complex3
,
mpi_bc_complex4
,
mpi_bc_complex5
END
INTERFACE
mpi_bc
PUBLIC
::
mpi_bc
CONTAINS
SUBROUTINE
mpi_bc_int
(
i
,
irank
,
mpi_comm
)
...
...
@@ -26,8 +27,9 @@ CONTAINS
INTEGER
::
ierr
#ifdef CPP_MPI
CALL
MPI_BCAST
(
i
,
1
,
MPI_INTEGER
,
irank
,
mpi_comm
,
ierr
)
#endif
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
END
SUBROUTINE
mpi_bc_int
...
...
@@ -35,9 +37,10 @@ CONTAINS
IMPLICIT
NONE
INTEGER
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
i
(:)
INTEGER
,
INTENT
(
IN
)
::
irank
,
mpi_comm
INTEGER
::
ierr
,
ilow
(
1
),
iup
(
1
),
myrank
#ifdef CPP_MPI
CALL
MPI_COMM_RANK
(
mpi_comm
,
myrank
,
ierr
)
IF
(
myrank
==
irank
)
THEN
...
...
@@ -54,15 +57,17 @@ CONTAINS
CALL
MPI_BCAST
(
i
,
SIZE
(
i
),
MPI_INTEGER
,
irank
,
mpi_comm
,
ierr
)
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
#endif
END
SUBROUTINE
mpi_bc_int1
SUBROUTINE
mpi_bc_int2
(
i
,
irank
,
mpi_comm
)
SUBROUTINE
mpi_bc_int2
(
i
,
irank
,
mpi_comm
)
IMPLICIT
NONE
INTEGER
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
i
(:,:)
INTEGER
,
INTENT
(
IN
)
::
irank
,
mpi_comm
INTEGER
::
ierr
,
ilow
(
2
),
iup
(
2
),
myrank
#ifdef CPP_MPI
CALL
MPI_COMM_RANK
(
mpi_comm
,
myrank
,
ierr
)
IF
(
myrank
==
irank
)
THEN
...
...
@@ -77,7 +82,7 @@ CONTAINS
ENDIF
CALL
MPI_BCAST
(
i
,
SIZE
(
i
),
MPI_INTEGER
,
irank
,
mpi_comm
,
ierr
)
#endif
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
END
SUBROUTINE
mpi_bc_int2
...
...
@@ -85,9 +90,10 @@ CONTAINS
IMPLICIT
NONE
INTEGER
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
i
(:,:,:)
INTEGER
,
INTENT
(
IN
)
::
irank
,
mpi_comm
INTEGER
::
ierr
,
ilow
(
3
),
iup
(
3
),
myrank
#ifdef CPP_MPI
CALL
MPI_COMM_RANK
(
mpi_comm
,
myrank
,
ierr
)
IF
(
myrank
==
irank
)
THEN
...
...
@@ -102,17 +108,18 @@ CONTAINS
ENDIF
CALL
MPI_BCAST
(
i
,
SIZE
(
i
),
MPI_INTEGER
,
irank
,
mpi_comm
,
ierr
)
#endif
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
END
SUBROUTINE
mpi_bc_int3
SUBROUTINE
mpi_bc_int4
(
i
,
irank
,
mpi_comm
)
SUBROUTINE
mpi_bc_int4
(
i
,
irank
,
mpi_comm
)
IMPLICIT
NONE
INTEGER
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
i
(:,:,:,:)
INTEGER
,
INTENT
(
IN
)
::
irank
,
mpi_comm
INTEGER
::
ierr
,
ilow
(
4
),
iup
(
4
),
myrank
#ifdef CPP_MPI
CALL
MPI_COMM_RANK
(
mpi_comm
,
myrank
,
ierr
)
IF
(
myrank
==
irank
)
THEN
...
...
@@ -127,17 +134,18 @@ CONTAINS
ENDIF
CALL
MPI_BCAST
(
i
,
SIZE
(
i
),
MPI_INTEGER
,
irank
,
mpi_comm
,
ierr
)
#endif
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
END
SUBROUTINE
mpi_bc_int4
SUBROUTINE
mpi_bc_int5
(
i
,
irank
,
mpi_comm
)
SUBROUTINE
mpi_bc_int5
(
i
,
irank
,
mpi_comm
)
IMPLICIT
NONE
INTEGER
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
i
(:,:,:,:,:)
INTEGER
,
INTENT
(
IN
)
::
irank
,
mpi_comm
INTEGER
::
ierr
,
ilow
(
5
),
iup
(
5
),
myrank
#ifdef CPP_MPI
CALL
MPI_COMM_RANK
(
mpi_comm
,
myrank
,
ierr
)
IF
(
myrank
==
irank
)
THEN
...
...
@@ -152,7 +160,7 @@ CONTAINS
ENDIF
CALL
MPI_BCAST
(
i
,
SIZE
(
i
),
MPI_INTEGER
,
irank
,
mpi_comm
,
ierr
)
#endif
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
END
SUBROUTINE
mpi_bc_int5
...
...
@@ -160,16 +168,17 @@ CONTAINS
! now the same for reals
!
SUBROUTINE
mpi_bc_real
(
r
,
irank
,
mpi_comm
)
SUBROUTINE
mpi_bc_real
(
r
,
irank
,
mpi_comm
)
IMPLICIT
NONE
REAL
,
INTENT
(
INOUT
)
::
r
INTEGER
,
INTENT
(
IN
)
::
mpi_comm
,
irank
INTEGER
::
ierr
#ifdef CPP_MPI
CALL
MPI_BCAST
(
r
,
1
,
MPI_DOUBLE_PRECISION
,
irank
,
mpi_comm
,
ierr
)
#endif
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
END
SUBROUTINE
mpi_bc_real
...
...
@@ -177,10 +186,10 @@ CONTAINS
IMPLICIT
NONE
REAL
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
r
(:)
INTEGER
,
INTENT
(
IN
)
::
irank
,
mpi_comm
INTEGER
::
ierr
,
ilow
(
1
),
iup
(
1
),
myrank
INTEGER
::
ierr
,
ilow
(
1
),
iup
(
1
),
myrank
#ifdef CPP_MPI
CALL
MPI_COMM_RANK
(
mpi_comm
,
myrank
,
ierr
)
IF
(
myrank
==
irank
)
THEN
ilow
=
LBOUND
(
r
)
...
...
@@ -194,17 +203,18 @@ CONTAINS
ENDIF
CALL
MPI_BCAST
(
r
,
SIZE
(
r
),
MPI_DOUBLE_PRECISION
,
irank
,
mpi_comm
,
ierr
)
#endif
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
END
SUBROUTINE
mpi_bc_real1
SUBROUTINE
mpi_bc_real2
(
r
,
irank
,
mpi_comm
)
SUBROUTINE
mpi_bc_real2
(
r
,
irank
,
mpi_comm
)
IMPLICIT
NONE
REAL
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
r
(:,:)
INTEGER
,
INTENT
(
IN
)
::
irank
,
mpi_comm
INTEGER
::
ierr
,
ilow
(
2
),
iup
(
2
),
myrank
#ifdef CPP_MPI
CALL
MPI_COMM_RANK
(
mpi_comm
,
myrank
,
ierr
)
IF
(
myrank
==
irank
)
THEN
...
...
@@ -219,6 +229,7 @@ CONTAINS
ENDIF
CALL
MPI_BCAST
(
r
,
SIZE
(
r
),
MPI_DOUBLE_PRECISION
,
irank
,
mpi_comm
,
ierr
)
#endif
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
END
SUBROUTINE
mpi_bc_real2
...
...
@@ -227,9 +238,10 @@ CONTAINS
IMPLICIT
NONE
REAL
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
r
(:,:,:)
INTEGER
,
INTENT
(
IN
)
::
irank
,
mpi_comm
INTEGER
::
ierr
,
ilow
(
3
),
iup
(
3
),
myrank
#ifdef CPP_MPI
CALL
MPI_COMM_RANK
(
mpi_comm
,
myrank
,
ierr
)
IF
(
myrank
==
irank
)
THEN
...
...
@@ -244,16 +256,18 @@ CONTAINS
ENDIF
CALL
MPI_BCAST
(
r
,
SIZE
(
r
),
MPI_DOUBLE_PRECISION
,
irank
,
mpi_comm
,
ierr
)
#endif
IF
(
ierr
.NE.
0
)
CALL
judft_error
(
"MPI_BCAST failed"
)
END
SUBROUTINE
mpi_bc_real3
SUBROUTINE
mpi_bc_real4
(
r
,
irank
,
mpi_comm
)
SUBROUTINE
mpi_bc_real4
(
r
,
irank
,
mpi_comm
)
IMPLICIT
NONE
REAL
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
r
(:,:,:,:)
INTEGER
,
INTENT
(
IN
)
::
irank
,
mpi_comm