[Wien] Error in MKL 2024.2 during NMR integration

[Fecher, Gerhard]

Both, dgeev and dgebal are lapack routines, 
Did you try to use the original routines from netlib.org ? Or any other precompiled versions found in the linux distributions instead of mkl ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Michael Fechtelkord via Wien [wien at zeus.theochem.tuwien.ac.at]
Gesendet: Donnerstag, 30. Oktober 2025 18:52
An: A Mailing list for WIEN2k users
Cc: Michael Fechtelkord
Betreff: Re: [Wien] Error in MKL 2024.2 during NMR integration

Thanks Peter for your help!


I tried both I changed it from 12 to 24 and also to 100. The error
remains and recompiled the nmr module of WIEN2k. Intel oneMKL ERROR:
Parameter 3 was incorrect on entry to DGEBAL. But the referring to DGEEV
is now missing (INFO of DGEEV in integrate_current.f          -1
  DGEEV in integrate_current.f) does not show up anymore.


Best regards,

Michael

Am 30.10.2025 um 17:16 schrieb Peter Blaha:
> Just a short analysis:
>
> in integrate_current.f   some 3x3 matrix is set up and diagonalized in
> dgeev.
>
> I guess Intel may violate the dimensions of the WORK vector (some
> empty working space for this subroutine), which in the doku has a
> value of 4*N, i.e. 12
> This is what we supply.
> I remember that we had some problems with some mkl diagonalization in
> lapwso at some point, which we fixed by larger work-arrays than
> "necessary".
>
> So if you want to try to fix it, I'd change  2 lines in
> integrate_current.f:
>
>
>        real*8    ::  WR(3),WI(3),VL(3,3),VR(3,3),work(12)
> and
>                      call
> dgeev('N','V',3,tmptens,3,WR,WI,VL,3,VR,3,work,12,info)
>
> to
>        real*8    ::  WR(3),WI(3),VL(3,3),VR(3,3),work(24)
> and
>                      call
> dgeev('N','V',3,tmptens,3,WR,WI,VL,3,VR,3,work,24,info)
>
> 24 is just a guess. Since this is tiny anyway, you can also put 100 or
> so.
>
> Regards
> Peter
>
> Am 30.10.2025 um 14:46 schrieb Michael Fechtelkord via Wien:
>> 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/

_______________________________________________
Wien mailing list
Wien at 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