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: mpay...@aeoi.org.ir
Phone: +98 (0)21 82066504
--------------------------------------------------------
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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)
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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
_______________________________________________
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
