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fleur
fleur
Commits
9f75b246
Commit
9f75b246
authored
Jun 25, 2018
by
Daniel Wortmann
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Updated config scripts...
parent
2c5ca3c8
Changes
11
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11 changed files
with
91 additions
and
41 deletions
+91
-41
cmake/machines.sh
cmake/machines.sh
+13
-7
cmake/machines/CLAIX.sh
cmake/machines/CLAIX.sh
+2
-7
cmake/machines/GITLAB.sh
cmake/machines/GITLAB.sh
+1
-0
cmake/machines/INTEL_COMPILER.sh
cmake/machines/INTEL_COMPILER.sh
+6
-0
cmake/machines/INTEL_MPI_COMPILER.sh
cmake/machines/INTEL_MPI_COMPILER.sh
+6
-0
cmake/machines/JURECA_INTEL.sh
cmake/machines/JURECA_INTEL.sh
+8
-23
cmake/machines/JURECA_PGI.sh
cmake/machines/JURECA_PGI.sh
+18
-0
cmake/process_arguments.sh
cmake/process_arguments.sh
+1
-2
cmake/store_environment.sh
cmake/store_environment.sh
+10
-1
cmake/tests/test_SCALAPACK.cmake
cmake/tests/test_SCALAPACK.cmake
+12
-1
cmake/tests/test_XML.cmake
cmake/tests/test_XML.cmake
+14
-0
No files found.
cmake/machines.sh
View file @
9f75b246
#This file contains the defaults for compiling FLEUR on known machines
#please add further definitions here and also add code below!
read
-r
-d
''
known_machines
<<
EOM
IFF -- cluster @ PGI of FZJ
JURECA -- @JSC
CLAIX -- RWTH cluster
EOM
cd
$DIR
/cmake/machines/
for
f
in
*
.sh
do
config
=
`
basename
$f
.sh
`
desc
=
`
head
-1
$f
|cut
-d
# -f 2`
if
[
!
"
$desc
"
==
"NOSHOW"
]
then
known_machines
=
"
$known_machines
$config
--
$desc
"
fi
done
cd
-
function
configure_machine
(){
if
[
"
$machine
"
=
"AUTO"
]
...
...
cmake/machines/CLAIX.sh
View file @
9f75b246
#Configuration for CLAIX@RWTH; do a 'module load intelmpi' before
if
!
module list 2>&1|
grep
-q
intelmpi
then
echo
"Please use intelmpi, e.g. do a module switch openmpi intelmpi"
...
...
@@ -14,12 +16,5 @@
FLEUR_LIBDIR
=
"
$FLEUR_LIBDIR
$ELPA_LIB
"
FLEUR_INCLUDEDIR
=
"
$FLEUR_INCLUDEDIR
$ELPA_MODULES
"
fi
#hdf5
if
[
$HDF5_ROOT
]
then
FLEUR_LIBDIR
=
"
$FLEUR_LIBDIR
$HDF5_ROOT
/lib"
FLEUR_INCLUDEDIR
=
"
$FLEUR_INCLUDEDIR
$HDF5_ROOT
/include"
fi
FLEUR_LIBRARIES
=
"-lelpa_openmp;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64"
cmake/machines/GITLAB.sh
View file @
9f75b246
#NOSHOW
export
FC
=
mpif90
FLEUR_INCLUDEDIR
=
"/opt/include"
FLEUR_LIBRARIES
=
"-L/opt/lib;-lxcf03;-lxc;-lhdf5_fortran;-lhdf5;-ldl;-L/usr/lib;-L/usr/lib/x86_64-linux-gnu;-lxml2;-lscalapack-openmpi;-lblacsF77init-openmpi;-lblacs-openmpi;-llapack;-lblas"
cmake/machines/INTEL_COMPILER.sh
0 → 100644
View file @
9f75b246
# Set compilers to ifort,icc,icpc
export
FC
=
${
FC
:
=ifort
}
export
CC
=
${
CC
:
=icc
}
export
CXX
=
${
CXX
:
=icpc
}
cmake/machines/I
FF
.sh
→
cmake/machines/I
NTEL_MPI_COMPILER
.sh
View file @
9f75b246
#Set the compilers to mpiifort, mpiicc, mpiicpc
export
FC
=
${
FC
:
=mpiifort
}
export
CC
=
${
CC
:
=mpiicc
}
export
CXX
=
${
CXX
:
=mpiicpc
}
FLEUR_LIBRARIES
=
"-lxml2;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64;-mt_mpi;
${
FLEUR_LIBRARIES
}
"
cmake/machines/JURECA.sh
→
cmake/machines/JURECA
_INTEL
.sh
View file @
9f75b246
#Configuration for JURECA@FZJ; Use intel-toolchain, e.g. do a 'module load intel-para'
#determine XML2 module
xml2
=
`
module
--show_hidden
spider libxml2 2>&1 |grep libxml2/|grep
-v
module |tail
-1
`
#determine ELPA module
elpa
=
`
module spider ELPA 2>&1 |grep hybrid
`
if
module list 2>&1 |grep
-q
-i
intel
then
echo
"Intel toolchain used"
...
...
@@ -9,14 +16,6 @@ then
then
error
=
1
fi
if
!
echo
"
$module_list
"
|grep ELPA |
grep
hybrid
then
error
=
1
fi
if
!
echo
"
$module_list
"
|grep HDF5
then
error
=
1
fi
if
!
echo
"
$module_list
"
|grep xml2
then
error
=
1
...
...
@@ -42,22 +41,8 @@ then
CLI_ELPA_OPENMP
=
1
FLEUR_LIBDIR
=
"
$FLEUR_LIBDIR
$ELPA_LIB
"
FLEUR_INCLUDEDIR
=
"
$FLEUR_INCLUDEDIR
$ELPA_MODULES_OPENMP
"
#hdf5
FLEUR_LIBDIR
=
"
$FLEUR_LIBDIR
$HDF5_DIR
/lib"
FLEUR_INCLUDEDIR
=
"
$FLEUR_INCLUDEDIR
$HDF5_DIR
/include"
FLEUR_LIBRARIES
=
"-lelpa_openmp;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64"
elif
module list 2>&1 |grep
-q
PGI
then
echo
"PGI toolchain used"
FC
=
mpif90
CC
=
mpicc
FLEUR_INCLUDEDIR
=
"
$XML2_ROOT
/include"
FLEUR_LIBRARIES
=
"-lstdc++;-L
$MKLROOT
/lib/intel64;-lmkl_scalapack_lp64;-lmkl_intel_lp64;-lmkl_pgi_thread;-lmkl_core;-lmkl_blacs_intelmpi_lp64"
else
echo
"You need to load the modules for the compiler"
echo
"e.g. module load intel-para"
echo
"e.g. module load intel-para
CMake HDF5
$xml2
$elpa
"
exit
fi
cmake/machines/JURECA_PGI.sh
0 → 100644
View file @
9f75b246
#Configuration for JURECA@FZJ; use PGI toolchain
#determine XML2 module
xml2
=
`
module
--show_hidden
spider libxml2 2>&1 |grep libxml2/|grep
-v
module |tail
-1
`
#determine ELPA module
elpa
=
`
module spider ELPA 2>&1 |grep hybrid
`
if
module list 2>&1 |grep
-q
PGI
then
echo
"PGI toolchain used"
FC
=
mpif90
CC
=
mpicc
FLEUR_INCLUDEDIR
=
"
$XML2_ROOT
/include"
FLEUR_LIBRARIES
=
"-lstdc++;-L
$MKLROOT
/lib/intel64;-lmkl_scalapack_lp64;-lmkl_intel_lp64;-lmkl_pgi_thread;-lmkl_core;-lmkl_blacs_intelmpi_lp64"
else
echo
"You need to load the modules for the compiler"
echo
"e.g. module load intel-para CMake HDF5
$xml2
$elpa
"
exit
fi
cmake/process_arguments.sh
View file @
9f75b246
...
...
@@ -102,8 +102,7 @@ Special options:
To help the script finding a proper configuration you should provide the name of
a specific machine to compile on.
Currently known machine configurations are:
"
Currently known machine configurations are: "
echo
"
$known_machines
"
echo
"
If you do not specify the machine the AUTO option will be used in which some
...
...
cmake/store_environment.sh
View file @
9f75b246
...
...
@@ -2,6 +2,14 @@
echo
"set(compile_user
$USER
)"
>
config.cmake
#Some freqeuntly used Environment variables
if
[
-z
${
HDF5_ROOT
+x
}
]
;
then
FLEUR_LIBDIR
=
"
$FLEUR_LIBDIR
$HDF5_ROOT
/lib"
;
FLEUR_INCLUDEDIR
=
"
$FLEUR_INCLUDEDIR
$HDF5_ROOT
/include"
;
fi
if
[
-z
${
HDF5_DIR
+x
}
]
;
then
FLEUR_LIBDIR
=
"
$FLEUR_LIBDIR
$HDF5_DIR
/lib"
;
FLEUR_INCLUDEDIR
=
"
$FLEUR_INCLUDEDIR
$HDF5_DIR
/include"
;
fi
if
[
-z
${
HDF5_LIB
+x
}
]
;
then
FLEUR_LIBDIR
=
"
$FLEUR_LIBDIR
$HDF5_LIB
"
;
fi
if
[
-z
${
HDF5_INCLUDE
+x
}
]
;
then
FLEUR_INCLUDEDIR
=
"
$FLEUR_INCLUDEDIR
$HDF5_INCLUDE
"
;
fi
if
[
-z
${
HDF5_MODULES
+x
}
]
;
then
FLEUR_INCLUDEDIR
=
"
$FLEUR_INCLUDEDIR
$HDF5_MODULES
"
;
fi
#Set options for linker
#1. if environment variable FLEUR_LIBRARIES is present use it
...
...
@@ -22,6 +30,7 @@ then
fi
fi
#check the FLEUR_LIBDIR variable
for
lib
in
$FLEUR_LIBDIR
$CLI_LIBDIR
do
if
[
"cmake_lib"
]
...
...
cmake/tests/test_SCALAPACK.cmake
View file @
9f75b246
...
...
@@ -3,6 +3,17 @@ try_compile(FLEUR_USE_SCALAPACK ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/te
LINK_LIBRARIES
${
FLEUR_LIBRARIES
}
)
#Try typical mkl string
if
(
NOT FLEUR_USE_SCALAPACK
)
set
(
TEST_LIBRARIES
"
${
FLEUR_LIBRARIES
}
;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64"
)
try_compile
(
FLEUR_USE_SCALAPACK
${
CMAKE_BINARY_DIR
}
${
CMAKE_SOURCE_DIR
}
/cmake/tests/test_SCALAPACK.f90
LINK_LIBRARIES
${
TEST_LIBRARIES
}
)
if
(
FLEUR_USE_SCALAPACK
)
set
(
FLEUR_LIBRARIES
${
TEST_LIBRARIES
}
)
endif
()
endif
()
message
(
"SCALAPACK Library found:
${
FLEUR_USE_SCALAPACK
}
"
)
if
(
FLEUR_USE_SCALAPACK
)
set
(
FLEUR_MPI_DEFINITIONS
${
FLEUR_MPI_DEFINITIONS
}
"CPP_SCALAPACK"
)
...
...
cmake/tests/test_XML.cmake
View file @
9f75b246
...
...
@@ -17,6 +17,20 @@ try_compile(FLEUR_USE_XML ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/te
endif
()
endif
()
#Try to simply add -lxml2
if
(
NOT FLEUR_USE_XML
)
set
(
TEST_LIBRARIES
${
FLEUR_LIBRARIES
}
-lxml2
)
try_compile
(
FLEUR_USE_XML
${
CMAKE_BINARY_DIR
}
${
CMAKE_SOURCE_DIR
}
/cmake/tests/test_XML.f90
LINK_LIBRARIES
${
TEST_LIBRARIES
}
)
if
(
FLEUR_USE_XML
)
set
(
FLEUR_LIBRARIES -lxml2
${
FLEUR_LIBRARIES
}
)
set
(
FLEUR_MPI_LIBRARIES -lxml2
${
FLEUR_MPI_LIBRARIES
}
)
endif
()
endif
()
message
(
"XML Library found for linking:
${
FLEUR_USE_XML
}
"
)
if
(
FLEUR_USE_XML
)
...
...
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