[QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Mahmoud Payami Shabestari mpayami at aeoi.org.ir
Wed Sep 21 19:31:10 CEST 2022


Dear Paolo,



Thank you so much for the comment on automatic parallelization.

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?

Thank you in advance.



Bests,

Mahmoud









From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
To: users at lists.quantum-espresso.org
Date: Tue, 20 Sep 2022 07:58:42 +0200
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current 
QE-7.1


The optimization you are referring to is actually an automatic choice of
parallelization option, but it is not used if you explicitly specify the
parallelization options (e.g. with -nk N -nd M). For the original
problem: one has to see under which exact coonditions it happens

Paolo

On 20/09/2022 05:01, Mahmoud Payami Shabestari via users wrote:
> Dear QE Developers,
> Hi.
> Kindly, when I use the same scf input for QE-6.7MaX and QE-7.1, the
> results of forces on atoms are more or less similar but with a small
> difference. However, the calculated pressures are SIGNIFICANTLY_DIFFERENT.
> Secondly, when the number of atoms is of order say 50, the calculation
> of forces on atoms using QE-7.1 is VERY VERY time consuming.
> In the release note of QE7.1 one feature mentioned is an "automatic"
> optimizations for accelerating the calculations.
> Could it happen that in some cases instead of optimizations one
> encounters with deceleration?
> How can one disable this automatic optimization?
> Thank you in advance.
> With Best Regards,
> Mahmoud Payami
> NSTRI, AEOI, Tehran, Iran
> Email: mpayami at aeoi.org.ir
> Phone: +98 (0)21 82066504
> --------------------------------------------------------
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220921/9369eac2/attachment.html>


More information about the users mailing list