[Wien] Error in MKL 2024.2 during NMR integration
Michael Fechtelkord
Michael.Fechtelkord at ruhr-uni-bochum.de
Sun Nov 2 21:45:50 CET 2025
/The output was not on the screen, but in the case.outputnmr_integ file:/
The value of tmptens is NaN NaN
NaN NaN NaN
NaN NaN NaN
NaN
INFO of DGEEV in integrate_current.f -4
/NaNs started already here, with NaNs in the xim file:/
:WALLTIM sph_sub_pw_2 1726.5
:WALLTIM get_moments_ylm 0.0
:WALLTIM resample_int 0.0
:WALLTIM get_ps_charge 2.8
:WALLTIM sph_sub_pw_1 0.0
Orbital part of magnetic susceptibility read from file=
Analcime_NaAlSi2O6H2O.xim
NaN NaN NaN
NaN NaN NaN
NaN NaN NaN
:NMRSPH001 ATOM: Na 1 NMR (sphere/ppm) TENSOR =
596.8308 -0.0000 -0.0000 ---> Bext inX
:NMRSPH001 ATOM: Na 1 NMR (sphere/ppm) TENSOR =
-0.0000 559.3414 58.6537 ---> Bext inY
:NMRSPH001 ATOM: Na 1 NMR (sphere/ppm) TENSOR =
0.0000 58.6537 559.3414 ---> Bext inZ
:NMRTOT001 ATOM: Na 1 NMR (total/ppm) TENSOR =
NaN NaN NaN ---> Bext inX
:NMRTOT001 ATOM: Na 1 NMR (total/ppm) TENSOR =
NaN NaN NaN ---> Bext inY
:NMRTOT001 ATOM: Na 1 NMR (total/ppm) TENSOR =
NaN NaN NaN ---> Bext inZ
and so on...
If there is any interest I can send the whole /case.outputnmr_integ file/
/
/
/Best regards,/
/Michael/
/
/
Am 31.10.2025 um 18:38 schrieb Peter Blaha:
> print *, tmpdens
>
> just before the line call dgeev
>
> It will give you 9 values on the screen (or stdout)
>
> Am 31.10.2025 um 18:26 schrieb Michael Fechtelkord via Wien:
>> I have not used mpi in that run
>>
>>
>> It was already a sequential run.
>>
>>
>> How can I catch tmpdens array before it is erased?
>>
>> Am 31.10.2025 um 18:11 schrieb Peter Blaha:
>>> Hmm.
>>>
>>> Then the next step is to print out the array tmpdens just before the
>>> call to dgeev.
>>>
>>> If this contains NaNs, then one has to search where they come from.
>>>
>>> PS: x_nmr -mode integ is fast, one could run it without mpi and
>>> check if the same happens.
>>>
>>> Am 31.10.2025 um 17:45 schrieb Michael Fechtelkord via Wien:
>>>> Thanks Gerhard for your remarks!
>>>>
>>>>
>>>> I now compiled WIEN2k completely without using intel things, using
>>>> gfortran, gcc (15.2.1), openblas with openmp and only sequential
>>>> runs (no mpi). The result of the calculation is very similar to the
>>>> one with MKL but contains much more information:
>>>>
>>>> EXECUTING: /usr/local/WIEN2k/nmr -case Analcime_NaAlSi2O6H2O -
>>>> mode integ -green
>>>>
>>>> ** On entry to DGEBAL parameter number 3 had an illegal value
>>>> ** On entry to DGEHRD parameter number 2 had an illegal value
>>>> ** On entry to DORGHR parameter number 2 had an illegal value
>>>> ** On entry to DHSEQR parameter number 4 had an illegal value
>>>> STOP DGEEV in integrate_current.f
>>>>
>>>> stop
>>>>
>>>>
>>>> Regards,
>>>>
>>>> Michael
>>>>
>>>>
>>>> Am 30.10.2025 um 21:36 schrieb 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 at zeus.theochem.tuwien.ac.at/index.html
>>>>> _______________________________________________
>>>>> 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 at zeus.theochem.tuwien.ac.at/index.html
>>>>
>>>
>
--
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/
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