<div dir="ltr"><div><div><div>Dear Gavin<br><br></div> Thank you very much for your complete explanation.<br></div> Best wishes,<br></div> Luis<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-11-23 3:15 GMT-02:00 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>Students, Classroom Educators (Professors), and Open-Source
Contributors might be able to get a free license for some Intel
tools:</p>
<p><a class="m_-418325481763397219moz-txt-link-freetext" href="https://software.intel.com/en-us/parallel-studio-xe/choose-download" target="_blank">https://software.intel.com/en-<wbr>us/parallel-studio-xe/choose-<wbr>download</a><br>
</p>
<p>For WIEN2k, I believe commercial researchers have to buy a
commercial license. Professors doing research are paid a salary
and student researchers are paid a stipend or are working on a
funded research project typically, such that they usually have to
buy an academic license:</p>
<a class="m_-418325481763397219moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/non-commercial-software-faq" target="_blank">https://software.intel.com/en-<wbr>us/articles/non-commercial-<wbr>software-faq</a><br>
<a class="m_-418325481763397219moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/academic-pricing" target="_blank">https://software.intel.com/en-<wbr>us/articles/academic-pricing</a><br>
<br>
The old non-commerical license that was less restrictive on who
could use it or what it could be used for was discontinued:<br>
<br>
<a class="m_-418325481763397219moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/533638" target="_blank">https://software.intel.com/en-<wbr>us/forums/intel-fortran-<wbr>compiler-for-linux-and-mac-os-<wbr>x/topic/533638</a><br>
<p>For WIEN2k 17.1, if you use a ifort/mkl version older than update
2 of the 2013 composer xe, you need to patch the code to use the
-Dold_scalapack switch:</p>
<p><a class="m_-418325481763397219moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16487.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16487.html</a><br>
</p>
<p>However, it is recommend to use a ifort/mkl version newer than
that, which uses the new pzheevr function. This is because there
were cases were the old Scalapack diagonalization failed:</p>
<p><a class="m_-418325481763397219moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16484.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16484.html</a><br>
</p>
<p>You probably do NOT want to use the 16.0.3.210 version due to the
serious bug that it has:</p>
<p><a class="m_-418325481763397219moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16520.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16520.html</a><br>
</p>
<p>Some, or perhaps all, of the 2016 and 2017 versions are known to
be problematic with large arrays and using -assume nobuffered_io
may help resolve this:</p>
<p><a class="m_-418325481763397219moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16232.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16232.html</a><br>
</p>
<p>There are known file IO problems with 2018, but there may be
fixes in the mailings list for that:<br>
</p>
<p><a class="m_-418325481763397219moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16589.html</a><br>
</p>
<p>Depending on your Linux operating system version, you might want
to check the Intel Release Notes to determine which version has
matching support with the ifort/mkl version that you are using:</p>
<p><a class="m_-418325481763397219moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-parallel-studio-xe-release-notes-and-new-features" target="_blank">https://software.intel.com/en-<wbr>us/articles/intel-parallel-<wbr>studio-xe-release-notes-and-<wbr>new-features</a><br>
</p>
For example, the 2018 update 1 version of ifort/mkl has "4.3
Operating System Requirements":<br>
<br>
Debian* 8, 9<br>
Fedora* 25, 26<br>
Red Hat Enterprise Linux* 6, 7 (equivalent CentOS versions
supported, but not separately tested)<br>
SUSE Linux Enterprise Server* 11, 12<br>
Ubuntu* 14.04, 16.04, 17.04<br>
macOS* 10.12, 10.13<br>
<br>
Sorry, I currently don't know which of the 2016/2017/2018 ifort/mkl
versions are more stable with WIEN2k. So you would have to do your
own testing.<span class=""><br>
<br>
<div class="m_-418325481763397219moz-cite-prefix">On 11/22/2017 10:14 AM, Luis Ogando
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>
<div> ¡ Gracias Pablo !<br>
</div>
I hope do not find any problem with the last version.<br>
</div>
Thank you again,<br>
</div>
Luis <br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2017-11-22 15:07 GMT-02:00 delamora <span dir="ltr"><<a href="mailto:delamora@unam.mx" target="_blank">delamora@unam.mx</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
Estimado Luis,<br>
You need a recent compiler for the WIEN2k 17.1<br>
As researcher you can get a free licence<br>
<br>
NaCl U2 <br>
<br>
Pablo
<hr style="display:inline-block;width:98%">
<div id="m_-418325481763397219m_7546953427051173763divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a>>
en nombre de Luis Ogando <<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>><br>
<b>Enviado:</b> miércoles, 22 de noviembre de 2017
05:02:54 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> [Wien] Intel compilers and MPI versions</font>
<div> </div>
</div>
<div>
<div class="m_-418325481763397219h5">
<div>
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>Dear Wien2k community,<br>
<br>
</div>
Greetings !<br>
</div>
Is there a recommended version of the
Intel compilers and MPI to use with Wien2k ?<br>
</div>
Thank you !<br>
</div>
Best wishes,<br>
</div>
Luis<br>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</span></div>
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<br></blockquote></div><br></div>