<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Please read the user guide, specifically section 5.4.4. The format you have used appears to be incorrect.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 20, 2019 at 5:00 AM Israel Omar Perez Lopez <<a href="mailto:israel.perez@uacj.mx">israel.perez@uacj.mx</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">
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<p style="margin-top:0px;margin-bottom:0px">Dear mailing list</p>
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<p style="margin-top:0px;margin-bottom:0px">I have a virtual machine with 20 cores running in linux mint (linux recognizes that the computer has 20 cores divided in two nodes 10 each, however, there is only one physical node). How can I use Wien2k to do parallel
calculations in a virtual machine so the parallelization uses the 20 cores. As far as I know, wien2k 19.1 has three modes of parallelization: MPI, k-point and OMP (according to the UG only for computers with less than 8 cores). I have already installed intel
parallel studio 2019 and wien2k but when I do the userconfig the system only detects one processor for the variable OMP_THREAD (instead of 20 cores). Since it is only one machine, what is the best configuration in the .machines file to use the 20 cores? Based
on the UG I have tried three configurations for TiC in .machines: 1) localhost:20, 2) MPI parallelization implemented as: localhost, localhost, ....localhost 20 times, and 3) k-point implemented as:
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<p style="margin-top:0px;margin-bottom:0px">localhost</p>
<p style="margin-top:0px;margin-bottom:0px">localhost</p>
<p style="margin-top:0px;margin-bottom:0px">....</p>
<p style="margin-top:0px;margin-bottom:0px">20 times</p>
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<p style="margin-top:0px;margin-bottom:0px">For the first and second case, the computations do not stop, it does not even compute lapw0, so I have to cancel the job with cancel_lapw. For the third case the calculations are carried out, but it seems that the 20
cores do not work at the same time, they work one after another and at the end, the calculations take longer than in series. I checked this with testpara1.<br>
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<p style="margin-top:0px;margin-bottom:0px">I would be glad if you could give a helpful comment on how to use the 20 cores in this machine.</p>
<p style="margin-top:0px;margin-bottom:0px"><br>
Regards</p>
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<div><font size="2">Dr. Israel Pérez</font>
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<p class="MsoNormal" style="text-align:justify"><font size="2">Institute of Engineering and Technology</font></p>
<p class="MsoNormal" style="text-align:justify"><font size="2">Department of Physics and Mathematics, </font></p>
<p class="MsoNormal" style="text-align:justify"><font size="2">Universidad Autónoma de Ciudad Juárez </font></p>
<p class="MsoNormal"><font size="2">Av. del Charro 450 Nte., Col. Partido Romero, </font></p>
<p class="MsoNormal"><font size="2">Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310</font></p>
<p class="MsoNormal"><font size="2">Tel: +52 (656) 688 4887</font></p>
<p class="MsoNormal"><font size="2"><br>
</font></p>
<p class="MsoNormal"><font size="2">National Council of Science and Technology</font></p>
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<p class="MsoNormal" style="text-align:justify"><font size="2">Insurgentes Sur No. 1582, </font></p>
<p class="MsoNormal" style="text-align:justify"><font size="2">Col. Crédito Constructor, C.P. 03940</font></p>
<p class="MsoNormal" style="text-align:justify"><font size="2">Del. Benito Juárez, México D. F.</font></p>
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</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><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>