[Wien] SLURM cluster issues

[Straus, Daniel B]

Hi,

I am trying to set up WIEN2k ver 23.2 to run on a SLURM cluster. I have gotten it to work with SCALAPACK, runnning with a slurm batch submission script through w2web by following the examples.

I have two issues.

  1.  Is it possible to make the "x dstart" button in the initialize web interface submit its job with a script like is possible for running SCF? Right now, it runs on the w2web node, and I can't use a preexisting .machines file because all jobs are submitted through SLURM so the .machines needs to be generated on the fly.
  2.  I cannot seem to get ELPA to work. It compiles fine and passes the ELPA make check tests. However, when I try to run the TiC example in the usersguide, I always get an error. I have a feeling that ELPA is not using the correct kernel-is there a way to specify that though WIEN2k, or should I set a default ELPA kernel through ELPA ./configure?

Here is a link to a zip file with what I hope are the relevant files: https://tulane.box.com/s/ozohfwe0xyoipb8jzxeh3ec15imq1eam. My email got blocked when I attached them directly.

Thank you for your help!

Daniel

Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/


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