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Anoop Chandran
fleur
Commits
e5940a5b
Commit
e5940a5b
authored
Jan 26, 2017
by
Daniel Wortmann
Browse files
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Plain Diff
Some fixes in diagonalization part
apws has to be compiled without optimization on new intel compiler
parent
8464d007
Changes
6
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6 changed files
with
23 additions
and
21 deletions
+23
-21
cmake/filespecific.cmake
cmake/filespecific.cmake
+1
-0
cmake/machines.sh
cmake/machines.sh
+7
-6
diagonalization/chani.F90
diagonalization/chani.F90
+7
-7
diagonalization/eigen_diag.F90
diagonalization/eigen_diag.F90
+5
-5
diagonalization/elpa.F90
diagonalization/elpa.F90
+2
-2
diagonalization/elpa_cpp.F90
diagonalization/elpa_cpp.F90
+1
-1
No files found.
cmake/filespecific.cmake
View file @
e5940a5b
...
...
@@ -7,6 +7,7 @@
if
(
${
CMAKE_Fortran_COMPILER_ID
}
MATCHES
"Intel"
)
set_source_files_properties
(
io/eig66_mpi.F90 PROPERTIES COMPILE_FLAGS -O0
)
set_source_files_properties
(
cdn/pwden.F90 PROPERTIES COMPILE_FLAGS -O0
)
set_source_files_properties
(
eigen/apws.F90 PROPERTIES COMPILE_FLAGS -O0
)
set_source_files_properties
(
init/lhcal.f PROPERTIES COMPILE_FLAGS -O0
)
endif
()
cmake/machines.sh
View file @
e5940a5b
...
...
@@ -18,16 +18,17 @@ function configure_machine(){
if
module list 2>&1 |grep
-q
intel-para
then
echo
"Intel toolchain used"
if
module list 2>&1|
grep
-q
Python/2.7.12
if
module list 2>&1|
grep
-q
Python/2.7.12
&&
module list 2>&1|
grep
-q
HDF5
&&
module list 2>&1|
grep
-q
CMake
&&
module list 2>&1|
grep
-q
ELPA
then
echo
"
Python module loaded for XML (OK)
"
echo
"
All required modules load loaded
"
else
echo
"You have to load the
Python module
"
echo
"module load Python/2.7.12"
echo
"You have to load the
required modules
"
echo
"module load Python/2.7.12
CMake HDF5 ELPA/2016.05.003-hybrid
"
exit
fi
#module load ELPA/2016.05.003-hybrid
module load HDF5
export
CC
=
mpicc
export
FC
=
mpif90
export
CMAKE_Fortran_FLAGS
=
"
$CMAKE_Fortran_FLAGS
-I
$ELPA_MODULES
-I
$EBROOTHDF5
/include -mkl"
...
...
diagonalization/chani.F90
View file @
e5940a5b
...
...
@@ -6,7 +6,7 @@
MODULE
m_chani
CONTAINS
SUBROUTINE
chani
(
M
,
N
,
N
eigd
,
Myid
,
Np
,
Sub_comm
,
mpi_comm
,
&
SUBROUTINE
chani
(
M
,
Neigd
,
Myid
,
Np
,
Sub_comm
,
mpi_comm
,
&
Eig
,
Num
,
hamOvlp
,
zMat
)
!
!----------------------------------------------------
...
...
@@ -39,7 +39,7 @@ CONTAINS
IMPLICIT
NONE
INCLUDE
'mpif.h'
INTEGER
,
INTENT
(
IN
)
::
neigd
,
m
,
n
INTEGER
,
INTENT
(
IN
)
::
neigd
,
m
INTEGER
,
INTENT
(
IN
)
::
SUB_COMM
,
np
,
myid
,
mpi_comm
INTEGER
,
INTENT
(
INOUT
)
::
num
REAL
,
INTENT
(
OUT
)
::
eig
(
neigd
)
...
...
@@ -88,11 +88,11 @@ CONTAINS
DO
i
=
myid
+1
,
m
,
np
nc
=
nc
+
1
ENDDO
IF
(
nc
.GT.
n
)
THEN
WRITE
(
6
,
*
)
myid
,
'gets more columns than allowed:'
WRITE
(
6
,
*
)
myid
,
'will get'
,
nc
,
' columns, only'
,
n
,
' allowed'
CALL
juDFT_error
(
"chani: nc > n"
,
calledby
=
"chani"
)
ENDIF
!
IF (nc.GT.n) THEN
!
WRITE (6,*) myid,'gets more columns than allowed:'
!
WRITE (6,*) myid,'will get',nc,' columns, only',n,' allowed'
!
CALL juDFT_error("chani: nc > n",calledby ="chani")
!
ENDIF
!
! determine block size
!
...
...
diagonalization/eigen_diag.F90
View file @
e5940a5b
...
...
@@ -119,8 +119,8 @@ CONTAINS
DO
n
=
n_rank
+1
,
lapw
%
nmat
,
n_size
DO
nn
=
1
,
n
i
=
i
+1
write
(
99
,
'(2(i10,1x),4(f15.
4,1x))'
)
n
,
nn
,
a
(
i
)
write
(
98
,
'(2(i10,1x),4(f15.
4,1x))'
)
n
,
nn
,
b
(
i
)
write
(
99
,
'(2(i10,1x),4(f15.
8,1x))'
)
n
,
nn
,
hamOvlp
%
a_c
(
i
)
write
(
98
,
'(2(i10,1x),4(f15.
8,1x))'
)
n
,
nn
,
hamOvlp
%
b_c
(
i
)
ENDDO
ENDDO
CALL
MPI_BARRIER
(
MPI_COMM_WORLD
,
err
)
...
...
@@ -170,9 +170,9 @@ CONTAINS
#ifdef CPP_ELPA
CASE
(
diag_elpa
)
IF
(
hamovlp
%
l_real
)
THEN
CALL
elpa_diag
(
lapw
%
nmat
,
n
,
SUB_COMM
,
hamOvlp
%
a_r
,
hamOvlp
%
b_r
,
zMat
%
z_r
,
eig
,
ne_found
)
CALL
elpa_diag
(
lapw
%
nmat
,
SUB_COMM
,
hamOvlp
%
a_r
,
hamOvlp
%
b_r
,
zMat
%
z_r
,
eig
,
ne_found
)
ELSE
CALL
elpa_diag
(
lapw
%
nmat
,
n
,
SUB_COMM
,
hamOvlp
%
a_c
,
hamOvlp
%
b_c
,
zMat
%
z_c
,
eig
,
ne_found
)
CALL
elpa_diag
(
lapw
%
nmat
,
SUB_COMM
,
hamOvlp
%
a_c
,
hamOvlp
%
b_c
,
zMat
%
z_c
,
eig
,
ne_found
)
ENDIF
#endif
#ifdef CPP_ELEMENTAL
...
...
@@ -186,7 +186,7 @@ CONTAINS
#endif
#ifdef CPP_SCALAPACK
CASE
(
diag_scalapack
)
CALL
chani
(
lapw
%
nmat
,
dimension
%
nbasfcn
/
n_size
,
ndim
,
n_rank
,
n_size
,
SUB_COMM
,
mpi
%
mpi_comm
,
eig
,
ne_found
,
hamOvlp
,
zMat
)
CALL
chani
(
lapw
%
nmat
,
ndim
,
n_rank
,
n_size
,
SUB_COMM
,
mpi
%
mpi_comm
,
eig
,
ne_found
,
hamOvlp
,
zMat
)
#endif
#ifdef CPP_MAGMA
CASE
(
diag_magma
)
...
...
diagonalization/elpa.F90
View file @
e5940a5b
...
...
@@ -28,7 +28,7 @@ CONTAINS
#define CPP_ZERO 0.0
#define CPP_mult mult_at_b_real
#define CPP_REAL
SUBROUTINE
elpa_r
(
m
,
n
,
SUB_COMM
,
a
,
b
,
z
,
eig
,
num
)
SUBROUTINE
elpa_r
(
m
,
SUB_COMM
,
a
,
b
,
z
,
eig
,
num
)
!
!----------------------------------------------------
!- Parallel eigensystem solver - driver routine based on chani; dw'12
...
...
@@ -65,7 +65,7 @@ CONTAINS
#define CPP_ZERO cmplx(0.,0.)
#define CPP_mult mult_ah_b_complex
#undef CPP_REAL
SUBROUTINE
elpa_c
(
m
,
n
,
SUB_COMM
,
a
,
b
,
z
,
eig
,
num
)
SUBROUTINE
elpa_c
(
m
,
SUB_COMM
,
a
,
b
,
z
,
eig
,
num
)
!
!----------------------------------------------------
!- Parallel eigensystem solver - driver routine based on chani; dw'12
...
...
diagonalization/elpa_cpp.F90
View file @
e5940a5b
...
...
@@ -13,7 +13,7 @@
IMPLICIT
NONE
INCLUDE
'mpif.h'
INTEGER
,
INTENT
(
IN
)
::
m
,
n
INTEGER
,
INTENT
(
IN
)
::
m
INTEGER
,
INTENT
(
IN
)
::
SUB_COMM
INTEGER
,
INTENT
(
INOUT
)
::
num
REAL
,
INTENT
(
OUT
)
::
eig
(:)
...
...
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