[Wien] LAPW0 -- again

[Laurence Marks]

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.Fechtelkord at 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.blaha at tuwien.ac.at
> > WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> > -------------------------------------------------------------------------
> >
> > _______________________________________________
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> --
> 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.Fechtelkord at ruhr-uni-bochum.de
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>
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-- 
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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