Ceci est une ancienne révision du document !
libXC 2.2.2
GCC - OpenMPI
| Version | Compilateur | Interconnexion | chemin d'accès | OS |
| 2.2.2 | GCC/7.2.0 OpenMPI/3.0.0 | N/A | ${SITE}/MPI/GCC/7.2.0/OpenMPI/3.0.0/libxc/2.2.2 | Debian 9 |
| | modulefile : GCC/7.2.0/OpenMPI/3.0.0/libxc/2.2.2 |
| 2.2.2 | GCC/6.4.0 OpenMPI/3.0.0 | N/A | ${SITE}/MPI/GCC/6.4.0/OpenMPI/3.0.0/libxc/2.2.2 | Debian 9 |
| | modulefile : GCC/6.4.0/OpenMPI/3.0.0/libxc/2.2.2 |
| 2.2.2 | GCC/7.2.0 OpenMPI/3.0.0 | N/A | ${SITE}/MPI/GCC/7.2.0/OpenMPI/3.0.0/libxc/2.2.2 | Debian 9 |
| | modulefile : GCC/7.2.0/OpenMPI/3.0.0/libxc/2.2.2 |
intel - impi
| Version | Compilateur | Interconnexion | chemin d'accès | OS |
| 2.2.2 | intel/2017.4b - impi/2017.3.196 | N/A | ${SITE}/MPI/intel/2017.4b/impi/2017.3.196/libxc/2.2.2 | Debian 9 |
| | modulefile : intel/2017.4b/impi/2017.3.196/libxc/2.2.2 |
${SITE}=/applis/PSMN/debian9/software
Deprecated
gcc-5.4.0-x55/sequential
module load gcc/5.4.0
./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/sequential
LD_LIBRARY_PATH="/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/sequential/lib:$LD_LIBRARY_PATH"
LD_RUN_PATH="/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/sequential/lib:$LD_RUN_PATH"
gcc-5.4.0-x55/mpi-2.0.1
module load openmpi/2.0.1-gnu-5.4.0
OMPI_CC=/applis/PSMN/compil/gcc/5.4.0/bin/gcc OMPI_CXX=/applis/PSMN/compil/gcc/5.4.0/bin/g++ OMPI_FC=/applis/PSMN/compil/gcc/5.4.0/bin/gfortran CFLAGS="-mtune=generic -O2 -msse4a" FCFLAGS="-mtune=generic -ffree-line-length-none" CXXFLAGS="-mtune=generic" FC_LDFLAGS_EXTRA="-fopenmp" CC=/applis/PSMN/debian7/openmpi/2.0.1/gnu/5.4.0/bin/mpicc CXX=/applis/PSMN/debian7/openmpi/2.0.1/gnu/5.4.0/bin/mpic++ FC=/applis/PSMN/debian7/openmpi/2.0.1/gnu/5.4.0/bin/mpif90 ./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/mpi-2.0.1/
LD_LIBRARY_PATH="/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/mpi-2.0.1/lib:$LD_LIBRARY_PATH"
LD_RUN_PATH="/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/mpi-2.0.1/lib:$LD_RUN_PATH"
libXC 2.0.1
Si vous avez besoin d'une libXC standard, la version 2.0.2 est disponible de base dans l'environnement debian (modulefile Base/psmn)
cette version ne sert QUE pour cp2k 2.5.1
version intel 14 (intel-14.0.1-avx)
module load openmpi/1.6.4-intel-14.0.1
OMPI_CC=/softs/openmpi-1.6.4-intel-14.0.1-debian7/bin/mpicc OMPI_CXX=/softs/openmpi-1.6.4-intel-14.0.1-debian7/bin/mpic++ OMPI_FC=/softs/openmpi-1.6.4-intel-14.0.1-debian7/bin/mpif90 CFLAGS="-mtune=native -O2" FCFLAGS="-mtune=native -ffree-line-length-none" CXXFLAGS="-mtune=native" FC_LDFLAGS_EXTRA="-fopenmp" CC=/softs/intel/v13/bin/icc FC=/softs/intel/v13/bin/ifort ./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.0.1/intel-14.0.1-avx
./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.0.1/intel-14.0.1-avx
make
make check
FAIL: xc-run_testsuite
================================
1 of 1 test failed
make install
Libraries have been installed in:
/applis/PSMN/debian7/Libs/libXC/2.0.1/intel-14.0.1-avx/lib
If you ever happen to want to link against installed libraries
in a given directory, LIBDIR, you must either use libtool, and
specify the full pathname of the library, or use the `-LLIBDIR'
flag during linking and do at least one of the following:
- add LIBDIR to the `LD_LIBRARY_PATH' environment variable
during execution
- add LIBDIR to the `LD_RUN_PATH' environment variable
during linking
- use the `-Wl,-rpath -Wl,LIBDIR' linker flag
version gcc 4.7.2
#source /usr/local/modeles/set_debian7-clean.sh
#source /usr/local/modeles/sge.sh
module load Base/psmn
#OMPI_CC=/usr/bin/gcc-4.7 OMPI_CXX=/usr/bin/g++-4.7 OMPI_FC=/usr/bin/gfortran-4.7 CFLAGS="-mtune=generic -O2 -msse4a" FCFLAGS="-mtune=generic -ffree-line-length-none" CXXFLAGS="-mtune=generic" FC_LDFLAGS_EXTRA="-fopenmp" CC=mpicc.openmpi CXX=mpic++.openmpi FC=mpif90.openmpi \
./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.0.1/full-debian7
./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.0.1/full-debian7
make
make check
FAIL: xc-run_testsuite
================================
1 of 1 test failed
make install
Libraries have been installed in:
/applis/PSMN/debian7/Libs/libXC/2.0.1/full-debian7/lib
If you ever happen to want to link against installed libraries
in a given directory, LIBDIR, you must either use libtool, and
specify the full pathname of the library, or use the `-LLIBDIR'
flag during linking and do at least one of the following:
- add LIBDIR to the `LD_LIBRARY_PATH' environment variable
during execution
- add LIBDIR to the `LD_RUN_PATH' environment variable
during linking
- use the `-Wl,-rpath -Wl,LIBDIR' linker flag
