[CP2K-user] Scaling with xTB

[Mauro Sgroi]

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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