[QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1
Iurii TIMROV
iurii.timrov at epfl.ch
Fri Sep 23 09:37:57 CEST 2022
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.
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Mahmoud Payami Shabestari via users <users at lists.quantum-espresso.org>
Sent: Thursday, September 22, 2022 9:03:17 PM
To: Paolo Giannozzi; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1
Dear Paolo,
Thank you so much for your comments.
Actually, to find some sense about the time needed to calculate force, I have performed scf calculations for just one iteration, 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:
https://drive.google.com/drive/folders/12cWLR7PkMI1wolxgRLnOSCi4IhtnLmEO?usp=sharing
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.
Do you see any un-normal behavior in force calculation routine?
Thank you very much for your comments.
Bests, Mahmoud
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
To: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>, Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Date: Thu, 22 Sep 2022 18:18:51 +0200
Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1
Not sure what you mean exactly. As a rule of thumb, the calculation of
the Hubbard contribution to forces should take no more than 1/3 or 1/4,
likely much less than that, of the time needed for a scf calculation, at
least for the simple ("atomic") U projection.
Paolo
On 21/09/2022 19:31, Mahmoud Payami Shabestari via users wrote:
> 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<mailto:paolo.giannozzi%40uniud.it>>
> To: users at lists.quantum-espresso.org<mailto:users%40lists.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<mailto:mpayami%40aeoi.org.ir> <mailto:mpayami%40aeoi.org.ir>
> > Phone: +98 (0)21 82066504
> > --------------------------------------------------------
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> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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> 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<http://www.max-centre.eu>)
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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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