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<p>My guess would be that you link with a fftw which is compiled
with gfortran, while wien2k is compiled with ifort (of the
opposite or different compiler versions.....). <br>
</p>
<p>Or it was compiled with proper compilers, but the mpi was mixed
(openmpi vs intelmpi, ...</p>
<p><br>
</p>
<p>You can also try to run only</p>
<p>x lapw0 (serial, so that you get proper vsp and vns files for
lapw1)<br>
</p>
<p>x lapw1 -p in mpi-mode. lapw1 does not link fftw (but
scalapack and hopefully elpa).</p>
<p><br>
</p>
<p>Otherwise your report cannot be fully correct:</p>
<p> You claim that you requested 2 cores for lapw0 and part of your
email supports this .</p>
<p>However, I do not understand why the dayfile claims to have 4
cores in .machine0 ???</p>
<p>About the way wien2k launches mpi jobs: You can "see" how it
does it in the error logs:</p>
<p><span
id="gmail-docs-internal-guid-c648bbfe-7fff-6f38-200d-a1756f3cf2ed"><span style="color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline;white-space:pre-wrap"><font face="monospace"> srun -K -N1 -n2 -r0 /home1/08844/leebrian/wien2k/lapw0_mpi lapw0.def >> .time00</font></span></span></p>
<p><span
id="gmail-docs-internal-guid-c648bbfe-7fff-6f38-200d-a1756f3cf2ed"><span style="color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline;white-space:pre-wrap"><font face="monospace">Your sysadmins can check this command and you can put this line in your submit script and test it.</font></span></span></p>
<p><span
id="gmail-docs-internal-guid-c648bbfe-7fff-6f38-200d-a1756f3cf2ed"><span style="color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline;white-space:pre-wrap"><font face="monospace">PS: In any case, you request 4 nodes and in total 64 cores.</font></span></span></p>
<p><span
id="gmail-docs-internal-guid-c648bbfe-7fff-6f38-200d-a1756f3cf2ed"><span style="color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline;white-space:pre-wrap"><font face="monospace">But with this .machines file you use only 2 cores in lapw0 and 16 in lapw1/2. This waists your cpu-hours.</font></span></span></p>
<p><span
id="gmail-docs-internal-guid-c648bbfe-7fff-6f38-200d-a1756f3cf2ed"><span style="color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline;white-space:pre-wrap"><font face="monospace">Check the part of your script (wien2k_tasks... ????) that generates the .machines file.</font></span></span></p>
<p><span
id="gmail-docs-internal-guid-c648bbfe-7fff-6f38-200d-a1756f3cf2ed"><span style="color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline;white-space:pre-wrap"><font face="monospace">PS: What is your CORES_PER_NODE setting ?
</font></span></span></p>
<p>PPS: The message from L.Marks that you need a ":number" in the
.machines file is not true. It is perfectly ok and the same to use
node:1 or only node<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 23.03.2023 um 19:14 schrieb Brian
Lee:<br>
</div>
<blockquote type="cite"
cite="mid:CAFrYREhMGQ-JsA420H3JXe3YKHTM2GEPXH_QmYcOi2MufwG_2A@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr"><span
id="gmail-docs-internal-guid-c648bbfe-7fff-6f38-200d-a1756f3cf2ed">
<p dir="ltr"
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:12pt;font-family:"Times New Roman";color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline;white-space:pre-wrap">Hello WIEN2k users/developers,</span></p>
<br>
<p dir="ltr"
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:12pt;font-family:"Times New Roman";background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline;white-space:pre-wrap">I am a graduate student at UT Austin in the MS&E program and would like to test </span></p>
<p dir="ltr"
style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:12pt;font-family:"Times New Roman";background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline;white-space:pre-wrap">WIEN2k_23.2 using various parallelization schemes. When I try to run “run_lapw -p” with the default MPI run command suggested during siteconfig along with a .machines file/job script that requests 2 processors per lapw0 and/or 2 processors per kpt, I receive the following error:</span></p>
</span>/index.html
</div>
<pre class="moz-quote-pre" wrap=""></pre>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
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