[DFTB-Plus-User] Fwd: DFTB+ v 21.2 - memory saturation on cluster

[giacomo buccella]

Dear Bálint,
Thank you for your kind answer.
Yes, I opened a discussion on github twelve days ago:
https://github.com/dftbplus/dftbplus/discussions/1065
Is that visible or did I miss something when I posted it?

I really cannot say how much is the MEM% increase per step, but I can say
that at the beginning of the dynamics every process occupies 0.2-0.3 of
MEM%, and increases up to 1.7-2.0 % in 3-4 hours. The occupancy keeps
growing until the calculation ends up with bad termination in less than 24
hours due to MEM saturation.

Best regards

Giacomo


Il giorno lun 25 lug 2022 alle ore 16:37 Bálint Aradi <aradi at uni-bremen.de>
ha scritto:

> Dear Giacomo,
>
> could you open an issue on GitHub:
>
> https://github.com/dftbplus/dftbplus/issues
>
> We can then discuss probably more focused and without flooding the
> mailing list. :-)
>
> Also, I've tried your system, and can not really see any dramatically
> increasing memory footprint. Admittedly, I've run it only up to a few
> geometry iterations. (By the way, by setting an electronic temperature
> of about 1000 K, the convergence in your system can be sped up
> considerably.) Typically, how many steps do you need in order to fill up
> the memory / what is the memory increment per geometry step?
>
> Best regards,
>
> Bálint
>
>
>
> in order to narrow down the problem,
> On 22.07.22 09:28, giacomo buccella wrote:
> > On the cluster, I installed the code using an Intel 2020 compiler, the
> > Intel variant of MPI and MKL 2020. Please find attached the cluster.zip
> > file, in which I included the detailed procedure I followed and the
> > configuration files I used. The code has been compiled with PLUMED
> > library support, which however does not seem to be the cause for memory
> > saturation.
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
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