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

you also might want to load CMake

$ module load CMake

Hi Sergii,

if you do not want to cross-compile the code on the login node (which is AMD), you need to start an interactive session for the compilation:

$ salloc --partition=booster-devel --nodes=1 --account=<budget> --time=02:00:00

and then start a remote shell from within the salloc session and connect it to a pseudo terminal using:

$ srun --cpu_bind=none --nodes=1 --pty /bin/bash -I

then prepare your environment:

$ module load intel-para Python

and maybe some optional modules

$ ml HDF5 ELPA

Then you run the configure script

$ <path_to_the_fleur_src_dir>/configure.sh JURECA_INTEL

and compile

$ cd build
$ make -j 12

That's it! :)