Machine specific configure scripts: Difference between revisions
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== Yambo @ HPC machines == | |||
The GPL version of Yambo is already installed on different HPC systems around the world, here we report some of them: | The GPL version of Yambo is already installed on different HPC systems around the world, here we report some of them: | ||
* Leonardo at CINECA | * Leonardo at CINECA | ||
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<!-- CH: Suggest to list/group these in order of architecture, linux, IBM, Cray, OS/X, etc --> | <!-- CH: Suggest to list/group these in order of architecture, linux, IBM, Cray, OS/X, etc --> | ||
== Leonardo | == CINECA HPC centre == | ||
=== Leonardo === | |||
To do .. | To do .. | ||
== EURORA | === EURORA SP6 === | ||
EURORA is a hybrid supercomputer, with Intel Xeon andyBridge processors and GPU NVIDIA Tesla K20 accelerators | EURORA is a hybrid supercomputer, with Intel Xeon andyBridge processors and GPU NVIDIA Tesla K20 accelerators | ||
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--with-netcdf-link="-L/cineca/prod/libraries/hdf5/1.8.9_ser/intel--cs-xe-2013--binary/lib -L/cineca/prod/libraries/szip/2.1/gnu--4.6.3/lib -lhdf5_fortran -lhdf5_hl -lhdf5 -lnetcdff -lnetcdf -lcurl -lsz -lz" | --with-netcdf-link="-L/cineca/prod/libraries/hdf5/1.8.9_ser/intel--cs-xe-2013--binary/lib -L/cineca/prod/libraries/szip/2.1/gnu--4.6.3/lib -lhdf5_fortran -lhdf5_hl -lhdf5 -lnetcdff -lnetcdf -lcurl -lsz -lz" | ||
== IBM AIX and xlf | === IBM AIX and xlf === | ||
Linking with netCDF, PWscf, FFTW. Production runs | Linking with netCDF, PWscf, FFTW. Production runs | ||
export CPP=cpp | export CPP=cpp | ||
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--with-iotk=/cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk | --with-iotk=/cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk | ||
--with-p2y=4.0 | --with-p2y=4.0 | ||
== Other HPC centers == | |||
Revision as of 14:52, 9 September 2024
Yambo @ HPC machines
The GPL version of Yambo is already installed on different HPC systems around the world, here we report some of them:
- Leonardo at CINECA
- Eurora at CINECA
- Niflheim at Technical University of Denmark
- SP6 at CINECA
- Arina at SGI at Universidad del Pais Vasco.
- Core.Sam at University of Pittsburgh.
Below are some configure options that have been used in the past. Of course, since compilers and architectures vary a lot, there are no guarantees that they will work on your system. Be particularly careful when specifying FCFLAGS, as you may override settings which are necessary for compilation, e.g. -nofor_main with ifort.
CINECA HPC centre
Leonardo
To do ..
EURORA SP6
EURORA is a hybrid supercomputer, with Intel Xeon andyBridge processors and GPU NVIDIA Tesla K20 accelerators
module load autoload/0.1 intel/cs-xe-2013--binary intelmpi/4.1.0--binary mkl/11.0.1--binary gnu/4.6.3 cuda/5.0.35 qe/5.0.3 netcdf/4.1.3--intel--cs-xe-2013--binary hdf5/1.8.9_ser--intel--cs-xe-2013--binary szip/2.1--gnu--4.6.3 zlib/1.2.7--gnu--4.6.3 ./configure --with-p2y=5.0 \ --with-iotk=/cineca/prod/build/applications/qe/5.0.3/cuda--5.0.35/BA_WORK/espresso-5.0.3/iotk/ \ --with-netcdf-lib=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/lib/ \ --with-netcdf-include=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/include \ --with-netcdf-link="-L/cineca/prod/libraries/hdf5/1.8.9_ser/intel--cs-xe-2013--binary/lib -L/cineca/prod/libraries/szip/2.1/gnu--4.6.3/lib -lhdf5_fortran -lhdf5_hl -lhdf5 -lnetcdff -lnetcdf -lcurl -lsz -lz"
IBM AIX and xlf
Linking with netCDF, PWscf, FFTW. Production runs
export CPP=cpp export CC=xlc_r export F77=xlf_r export FC=xlf90_r export FCFLAGS='-O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f' ./configure --build=powerpc-ibm --with-fftw=/cineca/prod/libraries/fftw/3.2.2/xl--10.1/lib --with-netcdf-lib=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/lib --with-netcdf-include=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/include --with-iotk=/cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk --with-p2y=4.0