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

[Paolo Giannozzi]

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
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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