[CP2K-user] [CP2K:19998] Re: *** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***

[Max Nishibuchi]

Guilherme,

Thank you very much for sharing your experience with this warning. 

I'll do a few tests with the GLOBAL parameters you mentioned, but it's a 
relief to know that it shouldn't make a significant difference in the 
accuracy of the simulation results.

Have a great day!

Kind regards,

Max

On Saturday, March 2, 2024 at 8:17:22 PM UTC-5 Guilherme da Silva wrote:

> 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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