Ci-dessous, les différences entre deux révisions de la page.
Les deux révisions précédentes Révision précédente Prochaine révision | Révision précédente Prochaine révision Les deux révisions suivantes | ||
developpement:activites:integration:abinit4wheezy [2014/05/06 10:28] equemene [Récupération des sources] |
developpement:activites:integration:abinit4wheezy [2014/05/07 13:38] equemene [Sur une machine 64 bits] |
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* [[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 main 7.6.4 : 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). | ||
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<code> | <code> | ||
cd /root | cd /root | ||
- | tar xzf /root/abinit-7.4.3.tar.gz | + | tar xzf /root/abinit-7.6.4.tar.gz |
- | cd /root/abinit-7.4.3 | + | cd /root/abinit-7.6.4 |
</code> | </code> | ||
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<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 --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 mj8 | + | time make mj4 |
</code> | </code> | ||
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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 | + | |
</code> | </code> | ||
+ | === Compilation & Installation des FallBacks === | ||
+ | |||
+ | Les composants **linalg** et **bigdft** font péter la compilation. Ils sont donc exclus de la compulation. | ||
+ | |||
+ | <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 | ||
+ | </code> | ||
==== Sur machine 64 bits avec GPU Nvidia ==== | ==== Sur machine 64 bits avec GPU Nvidia ==== | ||
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<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-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" | + | 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-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 | make mj4 | ||
</code> | </code> | ||
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<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> | ||
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<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> | ||
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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> | ||
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<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// |