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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Dear Paolo,</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Thank you so much for the comment on automatic parallelization.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">On the second issue, how can one estimate the execution time for force calculation as a function of number of Hubbard levels in a DFT+U calculation with ortho-atomic U_projection?</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Thank you in advance.</div>
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<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Bests,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">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: users@lists.quantum-espresso.org<br />
Date: Tue, 20 Sep 2022 07:58:42 +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">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 SIGNIFICANTLY_DIFFERENT.<br />
> Secondly, when the number of atoms is of order say 50, the 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><br />
> Phone: +98 (0)21 82066504<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 />
_______________________________________________<br />
The Quantum ESPRESSO community stands by the Ukrainian<br />
people and expresses its concerns about the devastating<br />
effects that the Russian military offensive has on their<br />
country and on the free and peaceful scientific, cultural,<br />
and economic cooperation amongst peoples<br />
_______________________________________________<br />
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br />
users mailing list <a href="mailto:users%40lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br />
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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