#1 FLEUR-Max installation on Jureca cpu by Sergii 28.04.2021 18:22

How to compile FLEUR on Jureca CPU? Thank you!

#2 RE: FLEUR-Max installation on Jureca cpu by Uliana 03.05.2021 16:25

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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

#3 RE: FLEUR-Max installation on Jureca cpu by mredies 01.06.2021 09:58

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It seems now you need to set

1
 
ml GCC/9.3.0
 


otherwise BLIS can't be found.

#4 RE: FLEUR-Max installation on Jureca cpu by Gregor 12.11.2021 18:53

How do you set the number of OMP threads for ELPA in an automatized way? Is this something in your jobscript?

#5 RE: FLEUR-Max installation on Jureca cpu by Uliana 14.06.2022 16:49

export ELPA_DEFAULT_omp_threads=${SLURM_CPUS_PER_TASK}

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