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Dear Paolo</div>
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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</div>
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outputs are concatenated</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Friday, April 28, 2023 10:48<br>
<b>To:</b> Tom Demeyere <T.Demeyere@soton.ac.uk><br>
<b>Cc:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] QE 7.2: performance degradation for isolated systems?</font>
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<div class="PlainText">CAUTION: This e-mail originated outside the University of Southampton.<br>
<br>
Please provide inputs and outputs<br>
<br>
On 4/28/23 11:41, Tom Demeyere via users wrote:<br>
> Dear users,<br>
><br>
> Yesterday I wanted to perform a small calculation on a centred Pt13<br>
> nanoparticle in a 20 Å box, I tried QE 7.1 and QE 7.2 with the exact<br>
> same input, hardware and parallelisation parameters. 7.2 end up being<br>
> much slower:<br>
><br>
> QE 7.1:<br>
><br>
> 15th iter: 100.5 secs<br>
> 30th iter: 184.2 secs<br>
><br>
> QE 7.2:<br>
><br>
> 15th iter: 463.5 secs<br>
> 30th iter: 824.4 secs<br>
><br>
> But QE 7.2 converge the SCF in fewer steps (still ends up being much<br>
> slower). I reproduced this behaviour on 2 other machines and playing<br>
> with parallelisation parameters doesn’t change anything. How to explain<br>
> this?<br>
><br>
> Best regards,<br>
> Tom Demeyere<br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
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<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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