[QE-users] QE Performance on cluster and AMD

[Baer, Bradly]

Hello friends,

My work has recently begun to scale beyond what can be practically done on my personal computer and I am trying to set up QE6.5 to run on my university's cluster.  My submitted jobs for phonon calculations keep being canceled because QE is writing large files to the networked filesystem which is both very slow and under a fairly tight quota.  Files in the _ph0  directory, and appear to be creating one file per processor that I request for my job. Is there some way to have QE load these files in to RAM instead, as RAM is faster than the networked file system and I can also request additional RAM for the duration of my job much easier than I can get my storage quota increased?


A second question: has anyone had success in using QE on AMD Ryzen processors?  I have a Ryzen system that is struggling to match the performance of an Intel system that is several years older. Both are running QE6.5 on Ubuntu.  From pw.x output, cegterg is 10x slower and cdiaghg is 100x slower on the AMD machine.  I had hoped that going from 4 cores to 16 cores would make it faster, not slower!


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


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