[Wien] WARNING elpa_setup during lapw1_mpi

[Peter Blaha]

When elpa is installed, it needs an extra flag   --enable-openmp

Otherwise multiple threads are not supported.


In the tar ball of elpa is a file     INSTALL.md     which explains 
clearly how to configure, compile and install elpa.


---------------------------

Anyway, if you do not have a threaded elpa version, set OMP_NUM_THREADS 
to one and use 2x mpi parallelization.

Depending on your hardware (network,...) it may be a little slower or 
not, but only tests can tell you this for sure.



Am 04.07.2023 um 16:33 schrieb Ilias, Miroslav:
>
> Dear Professor Marks,
>
>
> concerning 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22621.html 
> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22621.html>  : 
>
>
>
> I am trying to find out why is ELPA module complaining of missing 
> MPI_THREAD_MULTIPLE .
>
>
> We have a debate on this 
> https://git.gsi.de/SDEGroup/SIR/-/issues/85#note_55392 
> <https://git.gsi.de/SDEGroup/SIR/-/issues/85#note_55392>
>
>
> If you somebody could comment on this topic as I would like to 
> investigate deeply. Can somebody advice me a short ELPA testing 
> program for this ?
>
>
> Best, Miro
>
>
>
>
>
>
>
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email:peter.blaha at tuwien.ac.at           
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