<div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">You may have the same memory leak. There is no fix for this at present, but it can be avoided by using the 2015 impi version which you may be able to download (I am not sure). Other earlier impi may work, although if you have an AVX512 machine you might run into another issue <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17779.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17779.html</a> and <a href="https://software.intel.com/en-us/forums/intel-clusters-and-hpc-technology/topic/783793">https://software.intel.com/en-us/forums/intel-clusters-and-hpc-technology/topic/783793</a></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">I can send (off the mailing list) a small package to test.</div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Nov 28, 2018 at 7:05 AM Coriolan TIUSAN <<a href="mailto:coriolan.tiusan@phys.utcluj.ro" target="_blank">coriolan.tiusan@phys.utcluj.ro</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>Yes, it seems to be, as extracted from 'mpiexec --version':<br>
</p>
<p>Intel(R) MPI Library for Linux* OS, Version 2019 Build 20180829 (id: 15f5d6c0c)</p>
<p>C. Tiusan</p>
<p><br>
</p>
<div class="gmail-m_-3028723058740807604m_9193905533933931437moz-cite-prefix">La 28/11/2018 14:48, Laurence Marks a scris:<br>
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<div>Are you using mpi? If so, what flavor?</div>
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<div dir="auto"><a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_pipermail_wien_2018-2DNovember_028824.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Cv0PqMAAybA28wt_pQJvPzRfS7RheSzxhtnpvrjgVpI&s=1dRIdK6RbFCcfCwJ7NQlTgDuG5owif0uY5lrsxx9RLs&e=" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-November/028824.html</a><br>
<br>
<div dir="auto">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a></div>
<br>
<div class="gmail_quote" dir="auto">
<div dir="ltr">On Wed, Nov 28, 2018, 6:41 AM Coriolan TIUSAN <<a href="mailto:coriolan.tiusan@phys.utcluj.ro" target="_blank">coriolan.tiusan@phys.utcluj.ro</a> wrote:<br>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Dear wien2k users,<br>
<br>
I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station: <br>
64GB, Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48.<br>
<br>
The fortran compiler/math library are ifc and intel mkl library. For <br>
parallel execution I have MPI+SCALAPACK, FFTW.<br>
<br>
For parallel execution (-p options +.machines), I have dimensioned <br>
NMATMAX/NUME according to user guide. Therefore, standard calculations <br>
in SCF loops turn well, without any memory paging issues, about 90% of <br>
physical RAM being used.<br>
<br>
However, in supercells, once getting case.vector files, when <br>
calculating bands (lapw1c -bands -p) with fine k structure (e.g. above <br>
150-200k on line X-G-X), necessary because I am looking to small Rashba <br>
shifts at metel-insulator interfaces...all available physical memory <br>
plus a huge amount of swap (>100G) are filled/used...<br>
<br>
Any suggestion/ideea for overcoming this issue...without adding <br>
additional RAM?<br>
<br>
Why in lapw1 -p for selfonsistance memory looks enough while with switch <br>
-band overload memory?<br>
<br>
With thanks in advance,<br>
<br>
C. Tiusan<br>
<br>
<br>
<br>
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<pre class="gmail-m_-3028723058740807604m_9193905533933931437moz-quote-pre">_______________________________________________
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<pre class="gmail-m_-3028723058740807604m_9193905533933931437moz-signature" cols="72">--
__________________________________________________________________
| Prof. Dr. Eng. Habil. Coriolan Viorel TIUSAN |
|--------------------------------------------------------------- |
| |
| Department of Physics and Chemistry |
| Technical University of Cluj-Napoca |
| |
| Center of Superconductivity, Spintronics and Surface Science |
| Str. Memorandumului No. 28, RO-400114 Cluj-Napoca, ROMANIA |
| |
| Tel: +40-264-401-465 Fax: +40-264-592-055 |
| Cell: +40-732-893-750 |
| e-mail: <a class="gmail-m_-3028723058740807604m_9193905533933931437moz-txt-link-abbreviated" href="mailto:coriolan.tiusan@phys.utcluj.ro" target="_blank">coriolan.tiusan@phys.utcluj.ro</a> |
| web: <a class="gmail-m_-3028723058740807604m_9193905533933931437moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.c4s.utcluj.ro_&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Cv0PqMAAybA28wt_pQJvPzRfS7RheSzxhtnpvrjgVpI&s=3goPljp0ym0gsLUEL_SegvZnkGwdP-t0GNZhyDbssQw&e=" target="_blank">http://www.c4s.utcluj.ro/</a> |
|_______________________________________________________________ |
| |
| Senior Researcher |
| National Center of Scientific Research - FRANCE |
| e-mail: <a class="gmail-m_-3028723058740807604m_9193905533933931437moz-txt-link-abbreviated" href="mailto:coriolan.tiusan@ijl.nancy-universite.fr" target="_blank">coriolan.tiusan@ijl.nancy-universite.fr</a> |
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|_________________________________________________________________|</pre>
</div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail-m_-3028723058740807604gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div></div></div>