[QE-users] QE 7.2: performance degradation for isolated systems?

[Tom Demeyere]

Dear Paolo

Attached is input/output where we can clearly see the convergence difference and the timing difference in mix_rho, if I lower the number of core the difference gets bigger and bigger as I previously mentioned

outputs are concatenated




________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Friday, April 28, 2023 10:48
To: Tom Demeyere <T.Demeyere at soton.ac.uk>
Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] QE 7.2: performance degradation for isolated systems?

CAUTION: This e-mail originated outside the University of Southampton.

Please provide inputs and outputs

On 4/28/23 11:41, Tom Demeyere via users wrote:
> Dear users,
>
> Yesterday I wanted to perform a small calculation on a centred Pt13
> nanoparticle in a 20 Å box, I tried QE 7.1 and QE 7.2 with the exact
> same input, hardware and parallelisation parameters. 7.2 end up being
> much slower:
>
> QE 7.1:
>
> 15th iter: 100.5 secs
> 30th iter: 184.2 secs
>
> QE 7.2:
>
> 15th iter: 463.5 secs
> 30th iter: 824.4 secs
>
> But QE 7.2 converge the SCF in fewer steps (still ends up being much
> slower). I reproduced this behaviour on 2 other machines and playing
> with parallelisation parameters doesn’t change anything. How to explain
> this?
>
> Best regards,
> Tom Demeyere
>
>
>
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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