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<p>Hubbard forces and stresses using "ortho-atomic" Hubbard projectors are much more expensive than with "atomic". It is explained in PRB 102, 235159 (2020). Computational scaling is discussed in the appendix C.</p>
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<p>Iurii<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Mahmoud Payami Shabestari via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Thursday, September 22, 2022 9:03:17 PM<br>
<b>To:</b> Paolo Giannozzi; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1</font>
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Dear Paolo,</div>
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Thank you so much for your comments.</div>
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Actually, to find some sense about the time needed to calculate force, I have performed scf calculations for
<strong>just one iteration</strong>, but different numbers of atoms (4, 8, 12, 16, 32, 48, 64, 80, 96, 108) with more or less the sama number of k points in BZ. The supercells were generated from the QE-7.1/PW/example08 unitcell. The inputs and outputs are
uploaded in:</div>
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<a href="https://drive.google.com/drive/folders/12cWLR7PkMI1wolxgRLnOSCi4IhtnLmEO?usp=sharing">https://drive.google.com/drive/folders/12cWLR7PkMI1wolxgRLnOSCi4IhtnLmEO?usp=sharing</a>
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The results for low number of atoms seems to take reasonable times, but for larger ones the time to calculate force becomes larger than the time for just one iteration.</div>
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Do you see any un-normal behavior in force calculation routine?</div>
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Thank you very much for your comments.</div>
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Bests, Mahmoud</div>
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<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
From: Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
To: Mahmoud Payami Shabestari <mpayami@aeoi.org.ir>, Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
Date: Thu, 22 Sep 2022 18:18:51 +0200<br>
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1<br>
<div style="font-family: monospace, courier new, courier">Not sure what you mean exactly. As a rule of thumb, the calculation of<br>
the Hubbard contribution to forces should take no more than 1/3 or 1/4,<br>
likely much less than that, of the time needed for a scf calculation, at<br>
least for the simple ("atomic") U projection.<br>
<br>
Paolo<br>
<br>
On 21/09/2022 19:31, Mahmoud Payami Shabestari via users wrote:<br>
> Dear Paolo,<br>
> Thank you so much for the comment on automatic parallelization.<br>
> On the second issue, how can one estimate the execution time for force<br>
> calculation as a function of number of Hubbard levels in a DFT+U<br>
> calculation with ortho-atomic U_projection?<br>
> Thank you in advance.<br>
> Bests,<br>
> Mahmoud<br>
><br>
> From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi%40uniud.it">paolo.giannozzi@uniud.it</a>><br>
> To: <a href="mailto:users%40lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
> Date: Tue, 20 Sep 2022 07:58:42 +0200<br>
> Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and<br>
> current QE-7.1<br>
> The optimization you are referring to is actually an automatic choice of<br>
> parallelization option, but it is not used if you explicitly specify the<br>
> parallelization options (e.g. with -nk N -nd M). For the original<br>
> problem: one has to see under which exact coonditions it happens<br>
><br>
> Paolo<br>
><br>
> On 20/09/2022 05:01, Mahmoud Payami Shabestari via users wrote:<br>
> > Dear QE Developers,<br>
> > Hi.<br>
> > Kindly, when I use the same scf input for QE-6.7MaX and QE-7.1, the<br>
> > results of forces on atoms are more or less similar but with a small<br>
> > difference. However, the calculated pressures are<br>
> SIGNIFICANTLY_DIFFERENT.<br>
> > Secondly, when the number of atoms is of order say 50, the<br>
> calculation<br>
> > of forces on atoms using QE-7.1 is VERY VERY time consuming.<br>
> > In the release note of QE7.1 one feature mentioned is an "automatic"<br>
> > optimizations for accelerating the calculations.<br>
> > Could it happen that in some cases instead of optimizations one<br>
> > encounters with deceleration?<br>
> > How can one disable this automatic optimization?<br>
> > Thank you in advance.<br>
> > With Best Regards,<br>
> > Mahmoud Payami<br>
> > NSTRI, AEOI, Tehran, Iran<br>
> > Email: <a href="mailto:mpayami%40aeoi.org.ir">mpayami@aeoi.org.ir</a> <mailto:mpayami%40aeoi.org.ir><br>
> > Phone: +98 (0)21 82066504<br>
> > --------------------------------------------------------<br>
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> --<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>
> _______________________________________________<br>
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> _______________________________________________<br>
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> and economic cooperation amongst peoples<br>
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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</div>
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