| Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente |
| documentation:tools:library:libxc [2018/01/29 11:12] – cpetit | documentation:tools:library:libxc [2023/01/12 10:03] (Version actuelle) – supprimée ltaulell |
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| ====== 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'' |||| | |
| |
| <code>${SITE}=/applis/PSMN/debian9/software</code> | |
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| |
| ===== Deprecated ===== | |
| |
| <hidden> | |
| ==== gcc-5.4.0-x55/sequential ==== | |
| |
| <code make> | |
| module load gcc/5.4.0 | |
| |
| ./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/sequential | |
| </code> | |
| |
| <code bash> | |
| LD_LIBRARY_PATH="/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/sequential/lib:$LD_LIBRARY_PATH" | |
| LD_RUN_PATH="/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/sequential/lib:$LD_RUN_PATH" | |
| </code> | |
| |
| ==== gcc-5.4.0-x55/mpi-2.0.1 ==== | |
| |
| <code make> | |
| module load openmpi/2.0.1-gnu-5.4.0 | |
| |
| OMPI_CC=/applis/PSMN/compil/gcc/5.4.0/bin/gcc OMPI_CXX=/applis/PSMN/compil/gcc/5.4.0/bin/g++ OMPI_FC=/applis/PSMN/compil/gcc/5.4.0/bin/gfortran CFLAGS="-mtune=generic -O2 -msse4a" FCFLAGS="-mtune=generic -ffree-line-length-none" CXXFLAGS="-mtune=generic" FC_LDFLAGS_EXTRA="-fopenmp" CC=/applis/PSMN/debian7/openmpi/2.0.1/gnu/5.4.0/bin/mpicc CXX=/applis/PSMN/debian7/openmpi/2.0.1/gnu/5.4.0/bin/mpic++ FC=/applis/PSMN/debian7/openmpi/2.0.1/gnu/5.4.0/bin/mpif90 ./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/mpi-2.0.1/ | |
| |
| </code> | |
| |
| |
| <code bash> | |
| LD_LIBRARY_PATH="/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/mpi-2.0.1/lib:$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" | |
| </code> | |
| |
| |
| ===== libXC 2.0.1 ===== | |
| |
| |
| <note tip>Si vous avez besoin d'une libXC standard, la version 2.0.2 est disponible de base dans l'environnement debian (**modulefile Base/psmn**)</note> | |
| |
| <note warning>**cette version ne sert QUE pour cp2k 2.5.1**</note> | |
| |
| |
| ===== version intel 14 (intel-14.0.1-avx) ===== | |
| |
| <code> | |
| 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 | |
| </code> | |
| |
| <code> | |
| 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 | |
| </code> | |
| |
| ===== version gcc 4.7.2 ===== | |
| |
| <code> | |
| #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 | |
| </code> | |
| |
| <code> | |
| 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 | |
| </code> | |
| |
| |
| </hidden> | |
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