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

[Bálint Aradi]

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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