<div dir="ltr"><div><div><div><div>Dear Gavin<br><br></div>Thanks for you detailed advice. Unfortunetly is could not solve the issue,<br><br></div>What I did is I added "-pthread" to linker's option and I do not see any warning/error message.<br></div>Hope it should be fine.</div><div><br></div><div><br></div><div>regards<br></div>Bhamu<br><div><div><br></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><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"><br></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><br></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Sep 29, 2017 at 7:13 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<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>composer_xe_2013.1.117 => This is update 1 of the 2013
composer xe [
<a class="m_-7624107851212347231moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-fortran-composer-xe-2013-release-notes" target="_blank">https://software.intel.com/en-<wbr>us/articles/intel-fortran-<wbr>composer-xe-2013-release-notes</a>
].<br>
</p>
The MKL 11.0 update 2 release notes [
<a class="m_-7624107851212347231moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-mkl-110-release-notes" target="_blank">https://software.intel.com/en-<wbr>us/articles/intel-mkl-110-<wbr>release-notes</a>
] has:<br>
<br>
ScaLAPACK<br>
<br>
Updated version to 2.0.2. New functions introduced include:<br>
<br>
P?SYEVR/P?HEEVR: MRRR (Multiple Relatively Robust Representations)
algorithm<br>
<br>
This seems to indicate that your ifort/mkl version is barely too
old. It looks like update 2 of the 2013 composer xe or a newer
version of the ifort/mkl is needed to be able to use the pzheevr
function [
<a class="m_-7624107851212347231moz-txt-link-freetext" href="http://scc.ustc.edu.cn/zlsc/tc4600/intel/2015.1.133/mkl/mklman/GUID-B5DEF9B1-C3B5-4D24-A776-744D282039CA.htm" target="_blank">http://scc.ustc.edu.cn/zlsc/<wbr>tc4600/intel/2015.1.133/mkl/<wbr>mklman/GUID-B5DEF9B1-C3B5-<wbr>4D24-A776-744D282039CA.htm</a>
].<br>
<br>
Please note: There are cases, where the old Scalapack
diagonalization fails." => This strongly suggests that the best
solution is to upgrade to a newer version of the Intel Fortran
compiler and mkl.<br>
<br>
If you compare hmsec.F from WIEN2k 14 and 16.1 (using a program like
WinMerge [ <a class="m_-7624107851212347231moz-txt-link-freetext" href="http://winmerge.org/" target="_blank">http://winmerge.org/</a> ]), you can clearly see that you
most likely should not use the 14 version of the file in 16.1.<br>
<br>
The hmsec.F that is in the hmsec.F.gz file is the replacement file
for WIEN2k 16.1, which is in Prof. Blaha's post at:<br>
<br>
<a class="m_-7624107851212347231moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15213.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg15213.html</a><br>
<br>
This file seems to be identical to the one in WIEN2k 17.1 So, you
could also instead copy the file from WIEN2k 17.1 to 16.1, or better
yet should be to just use WIEN2k 17.1<br>
<br>
As was previously described, the -Dold_scalapack has to be added to
the parallel options (FPOPT) in 16.1 with the replacement file or in
17.1 if a ifort/mkl version 2013.1.117 or older is used.<br>
<br>
<div class="m_-7624107851212347231moz-cite-prefix">On 9/28/2017 2:25 PM, Dr. K. C. Bhamu
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>A temperately solution what I see is:</div>
<div><br>
</div>
<div>If I copy below files/modules from Wien2k_14 (not from
Wien2k_16) into respective SRC dir and compiles I see not
error or warning.</div>
<div><br>
</div>
<div>Could you please confirm whether this is fine or I should
not do this? If I should avoid this then I am waiting for your
advice for a possible solution.<br>
</div>
<div><br>
</div>
<div><b>lapw1</b>:</div>
<div><br>
</div>
<div><br>
</div>
<div>seclr4.* .<br>
<br>
lapw1_mpi</div>
<div><br>
</div>
<div><br>
</div>
<div><b>lapwso:</b></div>
<div><br>
</div>
<div>hmsec.* .<br>
<br>
</div>
lapwso_mpi<br>
<div class="gmail_extra"><br clear="all">
<div>
<div class="m_-7624107851212347231gmail_signature" data-smartmail="gmail_signature">
<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"><br>
</span></div>
Regards</div>
<div>Bhamu</div>
<div><br>
</div>
<div><br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">On Thu, Sep 28, 2017 at 11:08 PM, Dr.
K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>
<div>
<div>Dear Prof. Peter,<br>
Below warning message is already mentioned in the
mailing list some time ago and I tried all
possibilities but I could not fix it.</div>
<div><br>
</div>
<div>In one of the link you advised :</div>
<div><br>
</div>
<div>"The attached <span class="m_-7624107851212347231m_-4485175774768708344gmail-il">hmsec</span>.F
for lapwso contains the old and new Scalapack
routines.<br>
<br>
Add -Dold_scalapack to the parallel compiler
options.<br>
<br>
Please note: There are cases, where the old
Scalapack diagonalization fails."</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
<br>
<br>
hmsec.o: In function `hmsec_':<br>
hmsec.F:(.text+0x3057): undefined reference to
`pzheevr_'<br>
hmsec.F:(.text+0x37b0): undefined reference to
`pzheevr_'<br>
<br>
<br>
</div>
Its Intel Xeon Phi coprocessors based cluster and
mkl is composer_xe_2013.1.117 with mpiifort and
miicc<br>
<br>
<br>
Could you please tell me how to overcome below
issue?<br>
<br>
</div>
Kind regards<span class="m_-7624107851212347231HOEnZb"><font color="#888888"><br>
</font></span></div>
<span class="m_-7624107851212347231HOEnZb"><font color="#888888">Bhamu<br>
</font></span></div>
</blockquote>
</div>
</div>
</div>
</blockquote>
</div>
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