[Wien] LAPW0 -- again

[Michael Fechtelkord]

Hello Laurence,


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.

Best regards,

Michael


Am 11.07.2025 um 18:07 schrieb 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
>     Web Page:
>     https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
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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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-- 
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
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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