[Wien] Error in MKL 2024.2 during NMR integration
Peter Blaha
peter.blaha at tuwien.ac.at
Tue Nov 4 16:58:51 CET 2025
Interesting. Do you have a metal ???
You could add the switch -noxi, then case.xim should not be calculated
(usually the contribution is small anyway).
You could also use -coreonly to get the core contribution (also to xim)
or -xionly (just for testing if in this case case.xim would be ok).
Then one needs debugging what causes the NANs in case.xim (which is
created in the current step).
If your case is not too big, you could send me the struct (and clmsum)
file, and I can try to verify the problem on my computer.
Peter
Am 02.11.2025 um 21:45 schrieb Michael Fechtelkord via Wien:
> /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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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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