[QE-developers] Parallelizing linear response calculations overoptimal number of pools

[Pietro Delugas]

You may want to give a try to 6.6 rc 

https://gitlab.com/QEF/q-e/-/archive/qe-6.6rc/q-e-qe-6.6rc.tar.gz

Sent from Mail for Windows 10

From: Lorenzo Paulatto
Sent: Monday, July 20, 2020 4:15 PM
To: developers at lists.quantum-espresso.org
Subject: Re: [QE-developers] Parallelizing linear response calculations overoptimal number of pools


> In fact, the bottleneck stems from when the wavefunction is read from 
> the SCF calculation through "PW/src/read_file_new.f90”. There, 
> "divide_et_impera” is called which fails if -npools is larger than 
> nkstot from the SCF.

It does not fail anymore in version 6.6 of the code which should be out 
soon, although this specific case has not been tested very much. While 
waiting, you can use the tricks of running pw with more k-points than 
necessary, than specify nk1, nk2 ad nk3 in the input of phonon.

cheers



-- 
Lorenzo Paulatto - Paris
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