[CP2K-user] [CP2K:14808] Scaling with xTB

[Manjusha Chugh]

Hi Mauro,

it will be easy to look into your scaling issue if you report time for each
MD step. I am also doing MD with xTB.

Regards
Manjusha


On Mon, Feb 22, 2021 at 10:59 AM Mauro Sgroi <maurofran... at gmail.com>
wrote:

> Dear all,
> I'm testing the xTB code on a liquid electrolyte containing a Li ion.
> I'm running MD on a cell containing 728 atoms.
> I obtain a disappointing scaling with the number of cores. The following
> are times for 100 MD steps:
>
> cores  Time (s)
> 28         7818
> 56         7364
> 84         6529
> 112       7493
>
> My input file can be downloaded here:
>
>
> https://drive.google.com/file/d/1KvZz5x6FwgOP3dzH6fePghMQBineIlfE/view?usp=sharing
>
> Is this the right behaviour to be expected? Or is there is something wrong
> in my compilation of the code or in the input file?
> The HPC facility has a Infinband network protocol and a fast shared
> filesystem.
>
> Thanks a lot in advance and best regards,
> Mauro Sgroi.
>
>
>
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