Différences
Ci-dessous, les différences entre deux révisions de la page.
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developpement:activites:integration:abinit4wheezy [2014/01/13 16:51] equemene [Sur machine 64 bits avec GPU Nvidia] |
developpement:activites:integration:abinit4wheezy [2015/01/07 10:04] |
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| - | * [[developpement:activites:integration:|Intégration]] | ||
| - | <note important>Modification le 25 octobre 2013 : passage en 7.4.3</note> | ||
| - | |||
| - | ====== Intégration de ABInit sur Debian Wheezy ====== | ||
| - | |||
| - | |||
| - | La version disponible dans Wheezy, et même dans Sid, est très ancienne (5.3.4 pour une version courante 7.4.3 au 25 octobre 2013). | ||
| - | |||
| - | ===== Installation des prérequis ===== | ||
| - | |||
| - | <code>apt-get -y install libopenmpi-dev libnetcdff5 libnetcdf-dev openmpi-bin openmpi-common libhdf5-openmpi-dev libgsl0-dev libfftw3-dev openjdk-6-jdk python-numpy python-numpy-doc etsf-io gcc-4.7 g++-4.7 gfortran-4.7 libfftw3-mpi3 libfftw3-mpi-dev gcc gfortran g++</code> | ||
| - | |||
| - | ===== Récupération des sources ===== | ||
| - | |||
| - | <code>cd /root | ||
| - | wget http://ftp.abinit.org/abinit-7.4.3.tar.gz</code> | ||
| - | |||
| - | ===== Expansion de l'archive ===== | ||
| - | |||
| - | <code> | ||
| - | cd /root | ||
| - | tar xzf /root/abinit-7.4.3.tar.gz | ||
| - | cd /root/abinit-7.4.3 | ||
| - | </code> | ||
| - | |||
| - | Ce plus, de manière à pouvoir exécuter ces codes sur toutes les architectures, les ''mtune=native'' ont été remplacés. | ||
| - | |||
| - | ===== Compilation & Installation ===== | ||
| - | |||
| - | |||
| - | ==== Sur une machine 64 bits ==== | ||
| - | |||
| - | === Compilation === | ||
| - | |||
| - | <code> | ||
| - | OMPI_CC=/usr/bin/gcc-4.7 OMPI_CXX=/usr/bin/g++-4.7 OMPI_FC=/usr/bin/gfortran-4.7 CFLAGS="-mtune=generic -O3 -mssse3" FCFLAGS="-mtune=generic -O3 -mssse3 -ffree-form -ffree-line-length-none" CXXFLAGS="-mtune=generic -O3 -mssse3" FC_LDFLAGS_EXTRA="-fopenmp" CC=mpicc.openmpi CXX=mpic++.openmpi FC=mpif90.openmpi ./configure --prefix=/opt/abinit-7.4.3 --enable-openmp --enable-mpi --enable-mpi-io --enable-mpi-trace --enable-64bit-flags --with-fft-flavor=fftw3-mpi --with-fft-libs="-L/usr/lib/x86_64-linux-gnu -lfftw3f -lfftw3_mpi -lfftw3f_threads -lfftw3_threads" --enable-bigdft --with-linalg-flavor=custom --with-linalg-incs="-I/usr/include/atlas" --with-linalg-libs="-L/usr/lib/atlas-base/atlas -llapack -lblas" --with-etsf-io-incs="-I/usr/include" --with-fft-incs="-I/usr/include" --enable-netcdf --with-netcdf-incs="-I/usr/include" --with-netcdf-libs="-L/usr/lib" | ||
| - | |||
| - | time make mj8 | ||
| - | </code> | ||
| - | |||
| - | === Installation === | ||
| - | |||
| - | <code> | ||
| - | make install | ||
| - | TEMP=$PWD | ||
| - | cd /opt | ||
| - | [ -d abinit ] && rm abinit | ||
| - | ln -s abinit-7.4.3 abinit | ||
| - | cd $TEMP | ||
| - | |||
| - | </code> | ||
| - | |||
| - | ==== Sur machine 64 bits avec GPU Nvidia ==== | ||
| - | |||
| - | === Préparation (pas propre...) === | ||
| - | |||
| - | Normalement, le ''configure'' permet de spécifier les localisations des différents composants, mais cela ne semble pas fonctionner. Autant recréer un dosser ''/tmp/cuda'' contenant l'arborescence vers tous les composants CUDA :<code> | ||
| - | mkdir /tmp/cuda | ||
| - | ln -s /usr/lib/x86_64-linux-gnu /tmp/cuda/lib64 | ||
| - | ln -s /usr/include/ /tmp/cuda/include | ||
| - | ln -s /usr/bin /tmp/cuda/bin | ||
| - | </code> | ||
| - | |||
| - | === Compilation === | ||
| - | |||
| - | <code> | ||
| - | make distclean | ||
| - | OMPI_CC=/usr/bin/gcc OMPI_CXX=/usr/bin/g++ OMPI_FC=/usr/bin/gfortran CFLAGS="-mtune=generic -O3 -mssse3" FCFLAGS="-mtune=generic -O3 -mssse3 -ffree-form -ffree-line-length-none" CXXFLAGS="-mtune=generic -O3 -mssse3" FC_LDFLAGS_EXTRA="-fopenmp" CC=mpicc.openmpi CXX=mpic++.openmpi FC=mpif90.openmpi ./configure --prefix=/opt/abinit-7.4.3-cuda --enable-openmp --enable-mpi --enable-mpi-io --enable-mpi-trace --enable-64bit-flags --with-fft-flavor=fftw3-mpi --with-fft-libs="-L/usr/lib/x86_64-linux-gnu -lfftw3f -lfftw3_mpi -lfftw3f_threads -lfftw3_threads" --enable-bigdft --with-linalg-flavor=custom --with-linalg-incs="-I/usr/include/atlas" --with-linalg-libs="-L/usr/lib/atlas-base/atlas -llapack -lblas" --with-etsf-io-incs="-I/usr/include" --with-fft-incs="-I/usr/include" --enable-netcdf --with-netcdf-incs="-I/usr/include" --with-netcdf-libs="-L/usr/lib" --enable-gpu --with-gpu-prefix="/tmp/cuda" | ||
| - | make mj4 | ||
| - | </code> | ||
| - | |||
| - | === Installation === | ||
| - | |||
| - | <code> | ||
| - | make install | ||
| - | TEMP=$PWD | ||
| - | cd /opt | ||
| - | cd $TEMP | ||
| - | </code> | ||
| - | |||
| - | ==== Sur machine 64 bits, GPU Nvidia, librairie MAGMA ==== | ||
| - | |||
| - | Par défaut, la librairie Magma est installée dans ''/opt/magma/lib'' et directement visible par le système : ''/etc/ld.so.conf.d/magma.conf'' avec ce chemin. | ||
| - | |||
| - | Pour l'installation de Magma sous Debian Wheezy, le CBP propose cette [[developpement:activites:integration:magma4wheezy|documentation]]. | ||
| - | |||
| - | === Compilation === | ||
| - | |||
| - | <code> | ||
| - | make distclean | ||
| - | OMPI_CC=/usr/bin/gcc OMPI_CXX=/usr/bin/g++ OMPI_FC=/usr/bin/gfortran CFLAGS="-mtune=generic -O3 -mssse3" FCFLAGS="-mtune=generic -O3 -mssse3 -ffree-form -ffree-line-length-none" CXXFLAGS="-mtune=generic -O3 -mssse3" FC_LDFLAGS_EXTRA="-fopenmp" CC=mpicc.openmpi CXX=mpic++.openmpi FC=mpif90.openmpi ./configure --prefix=/opt/abinit-7.4.3-magma --enable-openmp --enable-mpi --enable-mpi-io --enable-mpi-trace --enable-64bit-flags --with-fft-flavor=fftw3-mpi --with-fft-libs="-L/usr/lib/x86_64-linux-gnu -lfftw3f -lfftw3_mpi -lfftw3f_threads -lfftw3_threads" --enable-bigdft --with-linalg-flavor="custom+magma" --with-linalg-incs="-I/opt/magma/include" --with-linalg-libs="-L/opt/magma/lib -lmagma" --with-etsf-io-incs="-I/usr/include" --with-fft-incs="-I/usr/include" --enable-netcdf --with-netcdf-incs="-I/usr/include" --with-netcdf-libs="-L/usr/lib" --enable-gpu --with-gpu-prefix="/tmp/cuda" | ||
| - | </code> | ||
| - | |||
| - | ==== Sur une machine 32 bits ==== | ||
| - | |||
| - | === Compilation === | ||
| - | |||
| - | <code> | ||
| - | OMPI_CC=/usr/bin/gcc-4.7 OMPI_CXX=/usr/bin/g++-4.7 OMPI_FC=/usr/bin/gfortran-4.7 CFLAGS="-mtune=generic -O3 -mssse3" FCFLAGS="-mtune=generic -O3 -mssse3 -ffree-form -ffree-line-length-none" CXXFLAGS="-mtune=generic -O3 -mssse3" FC_LDFLAGS_EXTRA="-fopenmp" CC=mpicc.openmpi CXX=mpic++.openmpi FC=mpif90.openmpi ./configure --prefix=/opt/abinit-7.4.3 --enable-openmp --enable-mpi --enable-mpi-io --enable-mpi-trace --with-fft-flavor=fftw3-mpi --with-fft-libs="-L/usr/lib/i386-linux-gnu -lfftw3f -lfftw3_mpi -lfftw3f_threads -lfftw3_threads" --enable-bigdft --with-linalg-flavor=custom --with-linalg-incs="-I/usr/include/atlas" --with-linalg-libs="-L/usr/lib/atlas-base/atlas -llapack -lblas" --with-etsf-io-incs="-I/usr/include" --with-fft-incs="-I/usr/include" --enable-netcdf --with-netcdf-incs="-I/usr/include" --with-netcdf-libs="-L/usr/lib" | ||
| - | time make mj4 | ||
| - | </code> | ||
| - | |||
| - | === Installation === | ||
| - | |||
| - | <code> | ||
| - | make install | ||
| - | TEMP=$PWD | ||
| - | cd /opt | ||
| - | [ -d abinit ] && rm abinit | ||
| - | ln -s abinit-7.4.3 abinit | ||
| - | cd $TEMP | ||
| - | </code> | ||
| - | |||
| - | ===== Exécution des tests ===== | ||
| - | |||
| - | <code> | ||
| - | cd tests | ||
| - | make tests_min | ||
| - | </code> | ||
| - | |||
| - | --- //[[emmanuel.quemener@ens-lyon.fr|Emmanuel Quemener]] 2013/11/07 14:18// | ||