| Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente |
| developpement:activites:integration:abinit4wheezy [2014/05/06 08:31] – [Sur une machine 64 bits] equemene | developpement:activites:integration:abinit4wheezy [2014/06/11 15:58] (Version actuelle) – equemene |
|---|
| * [[developpement:activites:integration:|Intégration]] | * [[developpement:activites:integration:|Intégration]] |
| |
| <note important>Modification le 25 octobre 2013 : passage en 7.4.3</note> | <note important>Modification le 6 mai 2014 : passage en 7.6.4</note> |
| |
| ====== Intégration de ABInit sur Debian Wheezy ====== | ====== 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 7.6.4 au 6 mai 2014). | La version disponible dans Wheezy, et même dans Sid, est très ancienne (5.3.4 pour une version courante 7.6.4 au 6 mai 2014). |
| |
| <code> | <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-7.6.4 --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" | 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-7.6.4 --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 -lfftw3" --enable-bigdft --enable-exports --enable-fallbacks --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 | time make mj4 |
| TEMP=$PWD | TEMP=$PWD |
| cd /opt | cd /opt |
| [ -d abinit ] && rm abinit | [ -d abinit ] && rm -f abinit |
| ln -s abinit-7.6.4 abinit | ln -s abinit-7.6.4 abinit |
| cd $TEMP | |
| |
| </code> | </code> |
| |
| | === Compilation & Installation des FallBacks === |
| | |
| | Les composants **linalg** et **bigdft** font péter la compilation. Ils en sont donc exclus sans ménagement ! |
| | <code> |
| | cd $TEMP/fallbacks |
| | |
| | CC=/usr/bin/gcc-4.7 CXX=/usr/bin/g++-4.7 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" ./configure --prefix=/opt/abinit-7.6.4 --enable-linalg=no --enable-bigdft=no |
| | |
| | make |
| | make install |
| | rsync -a $TEMP/fallbacks/exports/ /opt/abinit-7.6.4/ |
| | </code> |
| ==== Sur machine 64 bits avec GPU Nvidia ==== | ==== Sur machine 64 bits avec GPU Nvidia ==== |
| |
| <code> | <code> |
| make distclean | 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" | 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-7.6.4-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" |
| make mj4 | make mj4 |
| </code> | </code> |
| |
| <code> | <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" | 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-7.6.4 --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 | time make mj4 |
| </code> | </code> |
| cd /opt | cd /opt |
| [ -d abinit ] && rm abinit | [ -d abinit ] && rm abinit |
| ln -s abinit-7.4.3 abinit | ln -s abinit-7.6.4 abinit |
| cd $TEMP | cd $TEMP |
| </code> | </code> |
| <code> | <code> |
| cd tests | cd tests |
| make tests_min | make tests_bench |
| </code> | </code> |
| |
| --- //[[emmanuel.quemener@ens-lyon.fr|Emmanuel Quemener]] 2013/11/07 14:18// | --- //[[emmanuel.quemener@ens-lyon.fr|Emmanuel Quemener]] 2014/05/06 10:32// |
