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

[hut... at chem.uzh.ch]

Hi

without further information it is impossible to give good advice.
Most likely, the calculation of the Hamiltonian (xTB) is so fast
that the lack of scaling is due to other parts, e.g. the MD
extrapolation or the preconditioner setup.

Without inputs and outputs this is all guess work.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Mauro Sgroi" 
Sent by: cp... at googlegroups.com
Date: 02/22/2021 11:00AM
Subject: [CP2K:14808] Scaling with xTB

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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