How to compile FLEUR on Jureca CPU? Thank you!

Hi Sergii,

there are a lot of software on the JURECA, but the following combination works for FLEUR.

1) prepare the environment:

$ ml use $OTHERSTAGES
$ ml Stages/Devel-2020
$ ml GCC
$ ml ParaStationMPI
$ ml BLIS/2.2-amd
$ ml libFLAME/2.2-amd
$ ml ScaLAPACK/2.2-amd
$ ml ELPA/2020.11.001
$ ml Python
$ ml CMake
$ ml HDF5

2) configure the make file

$ <path-to-the-FLEUR-src>/configure.sh JURECA_DC_GCC

3) compile

$ make -j 12

Best wishes,
Uliana

It seems now you need to set

ml GCC/9.3.0
 

otherwise BLIS can't be found.

export ELPA_DEFAULT_omp_threads=${SLURM_CPUS_PER_TASK}