ELPA¶
Build Instructions¶
ELPA 2021¶
Download and unpack ELPA and make the configure wrapper scripts available in ELPA's root folder. Consider CP2K's download area (cache) as an alternative source for downloading ELPA.
echo "wget --content-disposition --no-check-certificate https://www.cp2k.org/static/downloads/elpa-2021.11.002.tar.gz"
wget --content-disposition --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2021.11.002/elpa-2021.11.002.tar.gz
tar xvf elpa-2021.11.002.tar.gz
cd elpa-2021.11.002
wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
chmod +x configure-get.sh
./configure-get.sh elpa
Please make the Intel Compiler and Intel MKL available on the command line. This depends on the environment. For instance, many HPC centers rely on module load.
source /opt/intel/compilers_and_libraries_2020.4.304/linux/bin/compilervars.sh intel64
For example, to configure and make for an Intel Xeon Scalable processor ("SKX"):
make clean
./configure-elpa-skx-omp.sh
make -j ; make install
make clean
./configure-elpa-skx.sh
make -j ; make install
Even if ELPA was just unpacked (and never built before), make clean is recommended in advance of building ELPA ("unknown module file format"). After building and installing the desired configuration(s), one may have a look at the installation:
[user@system elpa-2021.11.002]$ ls ../elpa
intel-skx
intel-skx-omp
For different targets (instruction set extensions) or for different versions of the Intel Compiler, the configure scripts support an additional argument ("default" is the default tagname):
./configure-elpa-skx-omp.sh tagname
As shown above, an arbitrary "tagname" can be given (without editing the script). This might be used to build multiple variants of the ELPA library.
ELPA 2020¶
Download and unpack ELPA and make the configure wrapper scripts available in ELPA's root folder. Consider CP2K's download area (cache) as an alternative source for downloading ELPA.
echo "wget --content-disposition --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2020.11.001/elpa-2020.11.001.tar.gz"
wget --content-disposition --no-check-certificate https://www.cp2k.org/static/downloads/elpa-2020.11.001.tar.gz
tar xvf elpa-2020.11.001.tar.gz
cd elpa-2020.11.001
wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
chmod +x configure-get.sh
./configure-get.sh elpa
Please make the Intel Compiler and Intel MKL available on the command line. This depends on the environment. For instance, many HPC centers rely on module load.
source /opt/intel/compilers_and_libraries_2020.4.304/linux/bin/compilervars.sh intel64
For example, to configure and make for an Intel Xeon Scalable processor ("SKX"):
make clean
./configure-elpa-skx-omp.sh
make -j ; make install
make clean
./configure-elpa-skx.sh
make -j ; make install
Even if ELPA was just unpacked (and never built before), make clean is recommended in advance of building ELPA ("unknown module file format"). After building and installing the desired configuration(s), one may have a look at the installation:
[user@system elpa-2020.11.001]$ ls ../elpa
intel-skx
intel-skx-omp
ELPA 2019¶
Download and unpack ELPA and make the configure wrapper scripts available in ELPA's root folder.
wget --content-disposition --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2019.11.001/elpa-2019.11.001.tar.gz
tar xvf elpa-2019.11.001.tar.gz
cd elpa-2019.11.001
wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
chmod +x configure-get.sh
./configure-get.sh elpa
Please make the Intel Compiler and Intel MKL available on the command line. This depends on the environment. For instance, many HPC centers rely on module load.
source /opt/intel/compilers_and_libraries_2020.4.304/linux/bin/compilervars.sh intel64
For example, to configure and make for an Intel Xeon Scalable processor ("SKX"):
make clean
./configure-elpa-skx-omp.sh
make -j ; make install
make clean
./configure-elpa-skx.sh
make -j ; make install
Even if ELPA was just unpacked (and never built before), make clean is recommended in advance of building ELPA ("unknown module file format"). After building and installing the desired configuration(s), one may have a look at the installation:
[user@system elpa-2019.11.001]$ ls ../elpa
intel-skx
intel-skx-omp
ELPA 2018¶
Please use ELPA 2017.11.001 for CP2K 6.1. For CP2K 7.1, please rely on ELPA 2019. ELPA 2018 fails or crashes in several regression tests in CP2K (certain rank-counts produce an incorrect decomposition), and hence ELPA 2018 should be avoided in production.
ELPA 2017¶
Download and unpack ELPA and make the configure wrapper scripts available in ELPA's root folder. It is recommended to package the state (Tarball or similar), which is achieved after downloading the wrapper scripts.
Note: In Quantum Espresso, the __ELPA_2018 interface must be used for ELPA 2017.11 (-D__ELPA_2018). The __ELPA_2017 preprocessor definition triggers the ELPA1 legacy interface (get_elpa_row_col_comms, etc.), which was removed in ELPA 2017.11. This is already considered when using XCONFIGURE's wrapper scripts.
wget --content-disposition --no-check-certificate https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/2017.11.001/elpa-2017.11.001.tar.gz
tar xvf elpa-2017.11.001.tar.gz
cd elpa-2017.11.001
wget --content-disposition --no-check-certificate https://github.com/hfp/xconfigure/raw/master/configure-get.sh
chmod +x configure-get.sh
./configure-get.sh elpa
Please make the Intel Compiler and Intel MKL available on the command line. This depends on the environment. For instance, many HPC centers rely on module load.
source /opt/intel/compilers_and_libraries_2020.4.304/linux/bin/compilervars.sh intel64
For example, to configure and make for an Intel Xeon Scalable processor ("SKX"):
make clean
./configure-elpa-skx-omp.sh
make -j ; make install
make clean
./configure-elpa-skx.sh
make -j ; make install
Even if ELPA was just unpacked (and never built before), make clean is recommended in advance of building ELPA ("unknown module file format").
References¶
https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2l-elpa-optional-improved-performance-for-diagonalization
https://elpa.mpcdf.mpg.de/software/tarball-archive/ELPA_TARBALL_ARCHIVE.html
https://www.cp2k.org/static/downloads