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<p class="MsoNormal">Hi,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have two issues.<o:p></o:p></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:-.25in;mso-list:l1 level1 lfo3">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.<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:-.25in;mso-list:l1 level1 lfo3">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?
<o:p></o:p></li></ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Here is a link to a zip file with what I hope are the relevant files:
<a href="https://tulane.box.com/s/ozohfwe0xyoipb8jzxeh3ec15imq1eam">https://tulane.box.com/s/ozohfwe0xyoipb8jzxeh3ec15imq1eam</a>. My email got blocked when I attached them directly.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you for your help!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Daniel <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Daniel Straus<o:p></o:p></p>
<p class="MsoNormal">Assistant Professor<o:p></o:p></p>
<p class="MsoNormal">Department of Chemistry<o:p></o:p></p>
<p class="MsoNormal">Tulane University<o:p></o:p></p>
<p class="MsoNormal">5088 Percival Stern Hall<o:p></o:p></p>
<p class="MsoNormal">6400 Freret Street<o:p></o:p></p>
<p class="MsoNormal">New Orleans, LA 70118<o:p></o:p></p>
<p class="MsoNormal">(504) 862-3585<o:p></o:p></p>
<p class="MsoNormal"><a href="http://straus.tulane.edu/">http://straus.tulane.edu/</a><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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