[CP2K-user] [CP2K:19982] Re: *** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***

[Guilherme da Silva]

Hi, 

I will share with you my little experience with this warning.

I believe it is just a matter of how elpa was compiled not being tuned to 
the machine you are running the simulation.The ELPA_KERNEL default is AUTO 
and somehow it didnt manage to choose one of the options to the target 
machine.

I tested with elpa or scalapack some single points and geometry 
optimizations and, even with that warning, results were the same.

If you are still not confident about that you can try two changes under the 
GLOBAL section:

1. Choose PREFERRED_DIAG_LIBRARY

* SCALAPACK -2. *Change ELPA_KERNEL to GENERIC or GENERIC_SIMPLE.

In some tests I did, SCALAPACK or GENERIC were (very roughly) 0.8% slower 
than GENERIC_SIMPLE. 


Kind regards

Em quinta-feira, 29 de fevereiro de 2024 às 13:18:01 UTC-3, Max Nishibuchi 
escreveu:

> Hello all, 
>
> I have been trying to perform a geometric optimization on a polycarbonate 
> structure, and I repeatedly see the following warning appear in the output 
> file despite the relaxation continuing. 
>
>  *** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed 
> ***
>
> I am running the simulation using the most recent generic openmpi Docker 
> container (available here <https://hub.docker.com/r/cp2k/cp2k/tags/>, 2024.1_openmpi_generic_psmp). 
> I have been able to converge geometric optimizations in the past while this 
> warning was still present. 
>
> Do I need to worry about this warning? It's not clear to me what role 
> real_kernel plays in the simulation. I've attached my input file for the 
> sake of replication. 
>

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