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<p>Hello Laurence,</p>
<p><br>
</p>
<p>thanks for your comments. I am the wrong address to do that. I am
really a beginner in reading and writing FORTRAN source codes. I
tried to insert your suggestions in lapw0.F. The compilation
failed. I think other users are much more dedicated and while
writing it I just saw that Gavin has added a patch for
atom_write.f and lapw0.f.</p>
<p>Best regards,</p>
<p>Michael</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 11.07.2025 um 18:07 schrieb Laurence
Marks:<br>
</div>
<blockquote type="cite"
cite="mid:CANkSMZCXj4cQx2_0GtwS8UBucqsZgWf9ZjTmx1v1NymhikuDiQ@mail.gmail.com">
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<div dir="ltr">
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">Ifx
is built to offload to different types of cpu's, including
Nvidia etc. Hence I think it has a different omp structure.
There are indications of stacksize issues with omp which can
be patched by using the environmental variable OMP_STACKSIZE
or the i<span
style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">Intel
Fortran extensions kmp_get_stacksize() and
kmp_set_stacksize(). If you look in lapw1.F you will see
that the threads stacksize is increased for that code.</span></div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000"><span
style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)"><br>
</span></div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000"><span
style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">I
suggest adding early</span></div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">#if
defined(_OPENMP)<br>
INCLUDE 'omp_lib.h'<br>
#endif<br>
</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">and a
bit later</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">
istat = kmp_get_stacksize()</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">
write(*,*)istat</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000"><br>
</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">then
try using different OMP_STACKSIZE environmental variable
values. If my hunch is right then this is the root cause, and
something along the lines of a kmp_set_stacksize will be a
permanent solution.</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000"><br>
</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000">N.B.,
if you try this please let me know as I think the listserver
may be failing to distribute my messages.</div>
<div class="gmail_default"
style="font-family:arial,sans-serif;font-size:small;color:#000000"><span
style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)"><br>
</span></div>
</div>
<br>
<div class="gmail_quote gmail_quote_container">
<div dir="ltr" class="gmail_attr">On Fri, Jul 11, 2025 at
9:55 AM Michael Fechtelkord <<a
href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de"
moz-do-not-send="true" class="moz-txt-link-freetext">Michael.Fechtelkord@ruhr-uni-bochum.de</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">Thanks
Peter,<br>
<br>
<br>
so you mean the altering of atom_write.f in SRC_dstart with<br>
<br>
write(51,2022) ncom1 and<br>
<br>
2022 FORMAT(1x,'LM-max:'1x,I3)<br>
<br>
<br>
So I will use that.<br>
<br>
<br>
Thanks again!<br>
<br>
<br>
Am 11.07.2025 um 15:29 schrieb Peter Blaha:<br>
> No,<br>
> this is not the best solution. There are low symmetries
(and a long LM <br>
> list in case.in2) where NCOM=261 is necessary.<br>
><br>
> I suggest the fix in dstart as I wrote before.<br>
><br>
> I will also change the lapw0 code and put lmmaxx=121 (if
it was zero), <br>
> but no longer use NCOM.<br>
><br>
>> I changed param.inc in SRC_lapw0. I changed the line<br>
>><br>
>> PARAMETER (NCOM= 261) !181<br>
>><br>
>> to<br>
>><br>
>> PARAMETER (NCOM= 121) !181-- <br>
>
-----------------------------------------------------------------------<br>
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna,
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-- <br>
Dr. Michael Fechtelkord<br>
<br>
Institut für Geologie, Mineralogie und Geophysik<br>
Ruhr-Universität Bochum<br>
Universitätsstr. 150<br>
D-44780 Bochum<br>
<br>
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<div><br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">Emeritus Professor Laurence Marks (Laurie)
<div>Northwestern University<br>
<div><a href="http://www.numis.northwestern.edu"
target="_blank" moz-do-not-send="true">Webpage</a> and <a
href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en"
target="_blank" moz-do-not-send="true">Google Scholar
link</a></div>
<div>"Research is to see what everybody else has seen, and
to think what nobody else has thought", Albert
Szent-Györgyi</div>
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<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre wrap="" class="moz-quote-pre">_______________________________________________
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email: <a class="moz-txt-link-abbreviated" href="mailto:Michael.Fechtelkord@ruhr-uni-bochum.de">Michael.Fechtelkord@ruhr-uni-bochum.de</a>
Web Page: <a class="moz-txt-link-freetext" href="https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/">https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/</a>
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