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

[Baer, Bradly]

Hi Claudio,

I did check the irreps at the beginning.  I should have mentioned that.  All q-points had the same number of irreps, 24 with 1 mode each.  The supercell doesnt have much symmetry which is why I just did one test point and assumed the rest of the q-points would take the same amount of time.

Thanks,
Brad

--------------------------------------------------------
Bradly Baer
Graduate Research Assistant, Walker Lab
Interdisciplinary Materials Science
Vanderbilt University


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Claudio A. Perottoni <caperott at gmail.com>
Sent: Friday, May 22, 2020 3:34 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] GRID Implementation for ph.x -Estimating individual Q-point time

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<mailto: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

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