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<p>To not use OpenMP, set omp_global:1. That is according to:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18967.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18967.html</a></p>
<p>Regarding which of the .machines files, you may want to check the
mailing list archive to learn about the .machines file syntax
difference between k-point parallel and mpi parallel.</p>
<p>Mailing list archive posts about k-point parallel</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01129.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01129.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22747.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22747.html</a><br>
<p>Mailing list archive posts about mpi parallel</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05464.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05464.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10367.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10367.html</a><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09599.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09599.html</a><br>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<br>
<div class="moz-cite-prefix">On 6/19/2024 6:45 AM, Pranjal Nandi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:AS5PR07MB1008409DA3A23D9C04C20243FABCF2@AS5PR07MB10084.eurprd07.prod.outlook.com">
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<p class="MsoNormal">Dear Members, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Version 23.2<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I want to do a calculation with only 1 k
point (isolated system) using MPI parallelisation (Not
OPENMPI)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">This is my first time doing an MPI
parallelisation. Hence, I am highly confused after going
through the guidebook and the ppts.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Lscpu gives me the information. <br>
<br>
<o:p></o:p></p>
<p class="MsoNormal">CPU(s): 128 <o:p></o:p></p>
<p class="MsoNormal">On-line CPU(s) list: 0-127 <o:p></o:p></p>
<p class="MsoNormal">Thread(s) per core: 2 <o:p></o:p></p>
<p class="MsoNormal">Core(s) per socket: 64 <o:p></o:p></p>
<p class="MsoNormal">Socket(s): 1 <o:p></o:p></p>
<p class="MsoNormal">NUMA node(s): 4<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">echo $OMP_NUM_THREADS gives me as 2. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Which format of the machines files is
correct so that I can allow the calculations to use maximum
number of nodes ? I am highly confused<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0in" type="1" start="1">
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo2">granularity:1
<o:p></o:p></li>
</ol>
<p class="MsoListParagraph">64:localhost #(later I will change
from 64 to 32, 16, 8 , 4 and 2 to check the efficiency)<br>
omp_global:2<br>
<br>
<o:p></o:p></p>
<ol style="margin-top:0in" type="1" start="2">
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo2">granularity:1
<o:p></o:p></li>
</ol>
<p class="MsoListParagraph">1:localhost:1 1:localhost:1
1:localhost:1 1:localhost:1 1:localhost:1 1:localhost:1
…….. 64 times (later I will change from 64 to 32, 16, 8 , 4
and 2 to check the efficieny)<br>
omp_global:2<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0in" type="1" start="3">
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo2">set
OMP_NUM_Threads to 128<br>
granularity:1 <o:p></o:p></li>
</ol>
<p class="MsoNormal" style="margin-left:.25in"> 128:localhost
#(later I will change from 64 to 32, 16, 8 , 4 and 2 to check
the efficiency)<br>
omp_global:2<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Your guidance will be very helpful. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN">With
warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:1.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<br>
<br>
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