[CP2K-user] Scaling with xTB

[Mauro Sgroi]

Dear all,
I forgot to mention that I'm using the toolchain:
cmake-3.18.5 cosma-2.2.0 elpa-2020.05.001 fftw-3.3.8 gsl-2.6 hdf5-1.12.0 
libint-v2.6.0-cp2k-lmax-5 libvdwxc-0.4.0 libvori-201229 libxc-4.3.4 
libxsmm-1.16.1 openblas-0.3.10 scalapack-2.1.0 sirius-7.0.0 SpFFT-0.9.13 
spglib-1.16.0 

and gcc-8.3.0 + openmpi 4.1.0.

Best regards,
Mauro.
  

Il giorno lunedì 22 febbraio 2021 alle 10:59:47 UTC+1 Mauro Sgroi ha 
scritto:

> 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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