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

[Baer, Bradly]

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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