<div dir="ltr">Check by doing "echo $WIEN_MPIRUN". If this comes up blank or something different from what we said then it MUST be added to parallel_options. If it is not there then Wien2k was not installed correctly, from the sounds of it by someone else. If that is the case then there may be many other things <span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">odd</span>....<div><br></div><div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">N.B., I do not understand why you can add something to $WIENROOT/parallel_options and not change $WIENROOT/lapw1para_lapw.</div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Feb 1, 2023 at 9:01 AM Calum Cunningham <<a href="mailto:Calum.Cunningham@uknnl.com">Calum.Cunningham@uknnl.com</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="msg7263392170290303694">
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<p class="MsoNormal"><span>I have added the “setenv WIEN_MPIRUN …” line to $WIENROOT/parallel_options. Is this the correct thing to do?<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span>Note I have not yet been able to test Peter’s new lapw1para_lapw script because I am waiting for the cluster administrators to make the change (I do not have the right permissions).<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span>Best wishes,<u></u><u></u></span></p>
<p class="MsoNormal"><span>Calum<u></u><u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
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<p class="MsoNormal"><b><span lang="EN-US">From:</span></b><span lang="EN-US"> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
<b>On Behalf Of </b>Laurence Marks<br>
<b>Sent:</b> 01 February 2023 13:19<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> Re: [Wien] Parallel execution of SCF cycle<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">In addition to what Peter said in his last post, does your parallel_options now have (as he said in an earlier post):
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<p class="MsoNormal">setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"<u></u><u></u></p>
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<p class="MsoNormal">Or, did you define this somewhere else in your installation such as .bashrc (using export)?<u></u><u></u></p>
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<p class="MsoNormal">--------------------------------------------------------------------------<u></u><u></u></p>
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<p class="MsoNormal">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<u></u><u></u></p>
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<p class="MsoNormal">Phone: +43-1-58801-165300<u></u><u></u></p>
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<p class="MsoNormal">Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> WIEN2k:
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http://www.wien2k.at</a><u></u><u></u></p>
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</div></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<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>