[QE-users] Parallelizing QE/SternheimerGW Germanium

[Paolo Giannozzi]

Parallelization levels do not appear spontaneously: they have to be
implemented, sometimes with a lot of effort. Somewhere in the documentation
of SternheimerGW it must be stated which parallelization levels are
available: presumably, k-point and/or plane-wave parallelization. The two
parallelization levels you mention are implemented only in a subset of QE
codes.

Paolo

On Wed, Feb 26, 2020 at 7:31 PM grayj6 <grayj6 at rpi.edu> wrote:

> Hello,
>
> I have a calculation of Germanium that I would like to run, but I am
> uncertain as to how to parallelize it. I have a kpt_grid of 4, 4, 4 and
> a qpt_grid of 4, 4, 4. The number of bands, num_band is 18. I did the
> scf calculation on a kpoint grid of 8 8 8 0 0 0.
>
> My current submit command is:
> mpirun -np 4 /home/grayj6/data/q-e-qe-6.3/SternheimerGW/main/bin/gw.x
> -npool 4 < gw.in >gw.out
>
> ... but I do not observe any noticeable speed ups when I add in nbgrp or
> ntask parallelization.
>
> Thank you!
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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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