[Wien] Error in MKL 2024.2 during NMR integration

[Peter Blaha]

Hard to help.
The subroutine dgebal  is not called directly by the nmr program of wien2k.



Am 23.09.2025 um 17:07 schrieb Michael Fechtelkord via Wien:
> Hello all,
> 
> 
> I experienced an error during executing integratin of the NMR Current 
> due to the Intel MKL library. I use ifort 2024.2, MKL 2024.2, gcc 15 
> 15.2 and LINUX Kernel 6.16.7-1 for open Suse Tumbleweed. Integration was 
> done in sequential mode. Parallel still does not work because of the 
> glibc error.
> 
> 
> EXECUTING:     /usr/local/WIEN2k/nmr -case Analcime_NaAlSi2O6H2O -mode 
> integ     -green
> 
> 
> Intel oneMKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> 
> stop error
> 
> 
> Has someone an idea how to fix it?
> 
> 
> Best regards,
> 
> Michael
> 
> 
> 

-- 
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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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