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 iIntel 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.
I suggest adding early #if defined(_OPENMP) INCLUDE 'omp_lib.h' #endif and a bit later istat = kmp_get_stacksize() write(*,*)istat 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. N.B., if you try this please let me know as I think the listserver may be failing to distribute my messages. On Fri, Jul 11, 2025 at 9:55 AM Michael Fechtelkord < michael.fechtelk...@ruhr-uni-bochum.de> wrote: > Thanks Peter, > > > so you mean the altering of atom_write.f in SRC_dstart with > > write(51,2022) ncom1 and > > 2022 FORMAT(1x,'LM-max:'1x,I3) > > > So I will use that. > > > Thanks again! > > > Am 11.07.2025 um 15:29 schrieb Peter Blaha: > > No, > > this is not the best solution. There are low symmetries (and a long LM > > list in case.in2) where NCOM=261 is necessary. > > > > I suggest the fix in dstart as I wrote before. > > > > I will also change the lapw0 code and put lmmaxx=121 (if it was zero), > > but no longer use NCOM. > > > >> I changed param.inc in SRC_lapw0. I changed the line > >> > >> PARAMETER (NCOM= 261) !181 > >> > >> to > >> > >> PARAMETER (NCOM= 121) !181-- > > ----------------------------------------------------------------------- > > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-158801165300 > > Email: peter.bl...@tuwien.ac.at > > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > > ------------------------------------------------------------------------- > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > 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: michael.fechtelk...@ruhr-uni-bochum.de > Web Page: > https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Emeritus Professor Laurence Marks (Laurie) Northwestern University Webpage <http://www.numis.northwestern.edu> and Google Scholar link <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en> "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi
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