<div dir="ltr">Dear Prof. Blaha,<div><br></div><div>Thanks for your clarification. Will you help me now how to locate the "libmpi_usempif08.so.40"</div><div><br></div><div><div>I would like to know, Is there any relation to the mentioned error and OMP_SWITCH.</div><div><br></div><div>Do you suggest that I must install wien2k by loading the cray-mpich module instead of the intel module.?</div><div class="gmail-yj6qo gmail-ajU" style="outline:none;padding:10px 0px;width:22px;margin:2px 0px 0px"><br></div></div><div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Venkatesh<div>Postdoctoral Fellow, </div><div>Department of Instrumentation and Applied Physics </div><div>IISc Bangalore, India</div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 6, 2021 at 12:18 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</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">In any queuing system there is a way that your job gets to know which <br>
nodes you have.<br>
Then use a script to write the .machines file on the fly. Examples at:<br>
<br>
<a href="http://www.wien2k.at/reg_user/faq/" rel="noreferrer" target="_blank">http://www.wien2k.at/reg_user/faq/</a><br>
<br>
Am 8/6/21 um 8:12 AM schrieb venky ch:<br>
> Dear Prof. Blaha,<br>
> <br>
> Thank you for your reply.<br>
> <br>
> Yes, I have also loaded the module intel in the job script.<br>
> <br>
> Further, I would like to know that If there is no way to get the <br>
> nodelist from a HPC, then how one could write the .machines files to run <br>
> the mpi parallelization. Is there any way to have a universal .machines <br>
> file so that it runs in different types of clusters (a script that it <br>
> automatically generates the content within the .machines file depending <br>
> on the cluster environment)<br>
> <br>
> thanks<br>
> <br>
> Venkatesh<br>
> Postdoctoral Fellow,<br>
> Department of Instrumentation and Applied Physics<br>
> IISc Bangalore, India<br>
> <br>
> <br>
> On Fri, Aug 6, 2021 at 11:02 AM Peter Blaha <br>
> <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> You mentioned that you loaded the module intel when compiling wien2k.<br>
> <br>
> Did you also load this module when running the code ?<br>
> <br>
> PS: Please read the UG about k-point and mpi parallelization.<br>
> <br>
> Am 06.08.2021 um 06:50 schrieb venky ch:<br>
> > Dear Prof. Marks,<br>
> ><br>
> > Thanks for your reply. Before installing the Wien2k, I have<br>
> loaded the<br>
> > module intel which drives me to the mpi path as defined in the<br>
> > WIEN2k_OPTIONS. Further, these<br>
> switches "current:OMP_SWITCH:-qopenmp &<br>
> > current:OMP_SWITCHP:-qopenmp" are automatically selected.<br>
> ><br>
> > I would like to know, Is there any relation to the mentioned<br>
> error and<br>
> > OMP_SWITCH.<br>
> ><br>
> > Do you suggest that I must install wien2k by loading the mpich<br>
> module<br>
> > instead of the intel module.?<br>
> ><br>
> > thanks<br>
> ><br>
> > Venkatesh<br>
> > Postdoctoral Fellow,<br>
> > Department of Instrumentation and Applied Physics<br>
> > IISc Bangalore, India<br>
> ><br>
> > _______________________________________________<br>
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> -- <br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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-- <br>
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
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</blockquote></div>