[Wien] Error in MKL 2024.2 during NMR integration

[Michael Fechtelkord]

The origin of the problem is in integrate_current.f


calling DGEEV .. and it happens currently only for the nmr calculation 
of analcime.. (currently using MKL 2025.3 and ifx, gcc 15.2.1)


Regards,

Michael


  EXECUTING:     mpirun -np 4 -machinefile .machine_nmrinteg 
/usr/local/WIEN2k/nmr_mpi -case Analcime_NaAlSi2O6H2O -mode integ -green


Intel oneMKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.

..

Intel oneMKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.
  INFO of DGEEV in integrate_current.f          -1
  DGEEV in integrate_current.f

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 3335 RUNNING AT localhost
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================


Am 24.09.2025 um 11:59 schrieb 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
>>
>>
>>
>
-- 
Dr. Michael Fechtelkord

Institut für Geowissenschaften
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/