<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">You need to understand more about Wien2k before you try something as ambituous as this. Some comments:</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">a) You need to compile and check mpi version of Wien2k first. You are currently not using it.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">b) You have 4x4x5 k-points, which is way too many. The default (23.2) uses 2x2x2 and I would suggest just using 1 without shift at first. This will be 40 times faster.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">c) Your calculation appears to have TsO2 in between an OH terminated silicate on one side, and a (strange) Si terminated silicate on the other. I suggest a far smaller cell using IO2 (similar, probably, to Ts) as a sanity test first. I think your Si termination is probably wrong, and I doubt that TsO2 is even remotely valid.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">d) You appear from the dayfile and job output log to be running 32 k-point parallel jobs, each with 4 OMP. I assume that you allocated 128 cores for this, although your script appears to show #SBATCH=1 which is one node.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">e) Assuming that you have allocated 128 cores, your machines file should have</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">omp_global:4</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">1:localhost:32</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">332 atoms is not that large, although I think it will take forever to reach anything reasonable as I don't think that your structure is realistic. For context, I am currently running a 1212 atom calculation using 3 kpts on a cluster using 224 Gold 6130 cores, with one iteration taking 90 minutes.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">I suggest that you start with just calculating a surface slab of your silicate to get that right and learn, before trying something this ambitious.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 25, 2023 at 11:57 AM Ilias Miroslav, doc. RNDr., PhD. <<a href="mailto:miroslav.ilias@umb.sk">miroslav.ilias@umb.sk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg7569677914732845447">
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Greetings, <br>
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I was trying to kick on at least 1 SCF iteration within the limit of 8 hours, but now way. The system of 323 atoms was precisely prepared using w2web, I set up 32 threads with omp_global=4, but no way.</div>
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Calculation remains in parallel lapw1, than got killed.<br>
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I guess WIen2k can not do anything with such big systems on a good cluster like <a href="https://hpc.gsi.de/virgo/preface.html" id="m_7569677914732845447LPlnk760530" target="_blank">
https://hpc.gsi.de/virgo/preface.html</a> ?<br>
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All files are here:<br>
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<a href="https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/TsOO_on_quartz_G/TsOOQg" id="m_7569677914732845447LPNoLPOWALinkPreview" target="_blank">https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/TsOO_on_quartz_G/TsOOQg</a><br>
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Best,</div>
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Miro<br>
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</div></blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div>