<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">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, A-1060 Vienna<br>
> Phone: +43-158801165300<br>
> Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a><br>
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-- <br>
Dr. Michael Fechtelkord<br>
<br>
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</blockquote></div><div><br clear="all"></div><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">Webpage</a> and <a href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank">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></div></div></div>