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| documentation:tools:library:libxc [2014/10/23 07:37] – [libXC 2.0.1] ltaulell | documentation:tools:library:libxc [2020/08/25 15:58] – modification externe 127.0.0.1 |
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| ====== libXC 2.0.1 ====== | ====== 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>${SITE}=/applis/PSMN/debian9/software</code> |
| | |
| | |
| | |
| | |
| | ===== Deprecated ===== |
| | |
| | <hidden> |
| | ==== gcc-5.4.0-x55/sequential ==== |
| | |
| | <code make> |
| | module load gcc/5.4.0 |
| | |
| | ./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/sequential |
| | </code> |
| | |
| | <code bash> |
| | LD_LIBRARY_PATH="/applis/PSMN/debian7/Libs/libXC/2.2.2/gcc-5.4.0-x55/sequential/lib:$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 warning>**cette version ne sert QUE pour cp2k 2.5.1**</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> | <code> |
| - use the `-Wl,-rpath -Wl,LIBDIR' linker flag | - use the `-Wl,-rpath -Wl,LIBDIR' linker flag |
| </code> | </code> |
| | |
| ===== version gcc 4.7.2 ===== | ===== version gcc 4.7.2 ===== |
| |
| make install | make install |
| </code> | </code> |
| |
| |
| ===== version intel 14 (intel-14.0.1-avx) ===== | |
| |
| <code> | <code> |
| module load openmpi/1.6.4-intel-14.0.1 | Libraries have been installed in: |
| | /applis/PSMN/debian7/Libs/libXC/2.0.1/full-debian7/lib |
| |
| 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 | If you ever happen to want to link against installed libraries |
| | in a given directory, LIBDIR, you must either use libtool, and |
| ./configure --prefix=/applis/PSMN/debian7/Libs/libXC/2.0.1/intel-14.0.1-avx | specify the full pathname of the library, or use the `-LLIBDIR' |
| | flag during linking and do at least one of the following: |
| make | - add LIBDIR to the `LD_LIBRARY_PATH' environment variable |
| make check | during execution |
| | - add LIBDIR to the `LD_RUN_PATH' environment variable |
| FAIL: xc-run_testsuite | during linking |
| ================================ | - use the `-Wl,-rpath -Wl,LIBDIR' linker flag |
| 1 of 1 test failed | |
| | |
| make install | |
| </code> | </code> |
| |
| |
| | </hidden> |
| |
| |
| |
| |
