[QE-users] GRID Implementation for ph.x -Estimating individual Q-point time

[Claudio A. Perottoni]

Dear Brad,
Have you checked the number of irreducible representations for each
q-point? The number of IRREPS may explain the running time being different
for each q-point, and may also possibly be used to roughly estimate running
time.
Best regards,
Claudio


On Fri, May 22, 2020 at 4:01 PM Baer, Bradly <bradly.b.baer at vanderbilt.edu>
wrote:

> Hello friends,
>
> I am using QE 6.5 compiled with Intel mkl/mpi libraries on a cluster.  Due
> to some file system limitations that I don't currently know enough to
> solve, I am attempting to implement the GRID method for obtaining a
> complete phonon dispersion for a simple supercell of AlN/GaN.  I have
> broken the ph.x job into 1 job per q-point and sent each q-point to an
> individual node on the cluster so that each job can be run independently
> and the nodes dont need to communicate.
>
> The issue I am running into is that I do not have a good way to estimate
> the amount of time that each q-point will take.  I have some q-points that
> complete in under 1 day but other q-points whose job were canceled for
> exceeding their requested time of 4 days.  Is there a good method for
> determining which q-points need more time than others? Or is there a way to
> at least determine the slowest q-point calculation so that I can make my
> time reservation for all jobs based on the slowest point rather than a
> randomly chosen test point?
>
>
> Thanks,
> Brad
>
> --------------------------------------------------------
> Bradly Baer
> Graduate Research Assistant, Walker Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
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-- 

*Claudio A. Perottoni*

Universidade de Caxias do Sul
95070-560 Caxias do Sul - RS - Brazil
http://www.researcherid.com/rid/B-8409-2008
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