[Wien] NMR Integration crashes when using nmr_integ:localhost:4 in .machines Link error
Michael Fechtelkord
Michael.Fechtelkord at ruhr-uni-bochum.de
Fri Aug 29 15:12:07 CEST 2025
Thanks again Laurence!
icc is already deprecated in my ifort package.
Intel Server denies access to download the packages.
# |wget -c
https://registrationcenter-download.intel.com/akdlm/irc_nas/17427/l_HPCKit_p_2021.1.0.2684_offline.sh
|
Error 403 Forbidden
Best regards,
Michael
Am 29.08.2025 um 14:54 schrieb Laurence Marks:
> Use icc for fftw
> Search for and download:
> l_HPCKit_p_2021.1.0.2684.sh <http://l_HPCKit_p_2021.1.0.2684.sh>
> l_BaseKit_p_2021.1.0.2659.sh <http://l_BaseKit_p_2021.1.0.2659.sh>
>
> Fingers crossed the depositories are still available.
>
> On Fri, Aug 29, 2025 at 7:34 AM Michael Fechtelkord via Wien
> <wien at zeus.theochem.tuwien.ac.at> wrote:
>
> Thanks Laurence for your suggestions!
>
>
> 1) Using ifort / icc .. Compiling fftw3 with icx of the one-api
> package and "make check" gives the same relink error during mpirun .
>
> 2) Unfortunately I have only the latest and last ifort version
>
> 3) Does not change anything for the compilation of fftw3 because
> it is completely written in C and only linked to ifort in the
> WIEN2k compilation.
>
>
> Thanks again for your help!
>
>
> Best regards,
>
> Michael
>
>
> Am 29.08.2025 um 13:35 schrieb Laurence Marks:
>> This link may help: https://github.com/spack/spack/issues/48296 .
>> It appears to be an inconsistency between system libraries and
>> ifort. Not easy to cure. (There might be other pages, search with
>> ifort + Relink.)
>>
>> Three possibilities:
>> 1. Compile fftw3 with ifort/icc. While ifort & gcc are supposed
>> to be compatible, it could be that they are using different
>> system libraries.
>> 2. Regress to 2021.1.1 . I tested others and was not convinced
>> they were better, in fact they could be buggy. You don't have to
>> uninstall other versions, use a config file.
>> 3. Add -mcmodel=medium to your ifort line. I had to after a
>> recent OS update, although I cannot remember the exact reason why.
>> ___
>> Emeritus Professor Laurence Marks (Laurie)
>> Department of Materials Science and Engineering, Northwestern
>> University
>> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
>> "Research is to see what everybody else has seen, and to think
>> what nobody else has thought" Albert Szent-Györgyi
>>
>> On Fri, Aug 29, 2025, 05:54 Michael Fechtelkord via Wien
>> <wien at zeus.theochem.tuwien.ac.at> wrote:
>>
>> Dear all,
>>
>>
>> I am back now to ifort 2021.13 because it crashes much less
>> as the new
>> ifx compiler, also it produces omp errors using fftw3 during
>> compilation.
>>
>> All worked fine since the last Open Suse Tumbleweed version
>> using Kernel
>> 6.16.3-1 (Opensuse Tumbleweed 202250827). Parallel Jobs
>> terminate when
>> using "mpirun" with the following error. The same error
>> appears when I
>> have compiled fftw 3.10 with gcc 15.1 and run "make check"
>> the check
>> routine crashes when using mpirun with the same error.
>>
>>
>> Does somebody know what that relink error means and how to
>> solve it? Is
>> it maybe the opensuse libm.so.6 library (glibc version
>> 2.42.1) causing
>> the error, because the new version does not contain the
>> symbol, libmpi
>> is reqeusting?
>>
>>
>>
>> Best regards,
>>
>> Michael
>>
>> ---------------
>>
>> EXECUTING: mpirun -np 4 -machinefile .machine_nmrinteg
>> /usr/local/WIEN2k/nmr_mpi -case MgF2 -mode integ -green
>>
>> /usr/local/WIEN2k/nmr_mpi: Relink
>> `/opt/intel/oneapi/mpi/2021.13/lib/libmpi.so.12' with
>> `/lib64/libm.so.6'
>> for IFUNC symbol `modff'
>> /usr/local/WIEN2k/nmr_mpi: Relink
>> `/opt/intel/oneapi/mpi/2021.13/lib/libmpi.so.12' with
>> `/lib64/libm.so.6'
>> for IFUNC symbol `modff'
>> /usr/local/WIEN2k/nmr_mpi: Relink
>> `/opt/intel/oneapi/mpi/2021.13/lib/libmpi.so.12' with
>> `/lib64/libm.so.6'
>> for IFUNC symbol `modff'
>> /usr/local/WIEN2k/nmr_mpi: Relink
>> `/opt/intel/oneapi/mpi/2021.13/lib/libmpi.so.12' with
>> `/lib64/libm.so.6'
>> for IFUNC symbol `modff'
>>
>> ===================================================================================
>> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>> = RANK 0 PID 396989 RUNNING AT localhost
>> = KILLED BY SIGNAL: 11 (Segmentation fault)
>> ===================================================================================
>>
>> ===================================================================================
>> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>> = RANK 1 PID 396990 RUNNING AT localhost
>> = KILLED BY SIGNAL: 11 (Segmentation fault)
>> ===================================================================================
>>
>> ===================================================================================
>> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>> = RANK 2 PID 396991 RUNNING AT localhost
>> = KILLED BY SIGNAL: 11 (Segmentation fault)
>> ===================================================================================
>>
>> ===================================================================================
>> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>> = RANK 3 PID 396992 RUNNING AT localhost
>> = KILLED BY SIGNAL: 11 (Segmentation fault)
>> ===================================================================================
>>
>> stop
>>
>> /opt/fftw-3.3.10/mpi/.libs/mpi-bench: Relink
>> `/opt/intel/oneapi/mpi/2021.13/lib/libmpi.so.12' with
>> `/lib64/libm.so.6'
>> for IFUNC symbol `modff'
>>
>> ===================================================================================
>> = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
>> = RANK 0 PID 183831 RUNNING AT planck
>> = KILLED BY SIGNAL: 11 (Segmentation fault)
>> ===================================================================================
>> FAILED mpirun -np 1 /opt/fftw-3.3.10/mpi/mpi-bench:
>>
>>
>> --
>> Dr. Michael Fechtelkord
>>
>> Institut für Geowissenschaften
>> Ruhr-Universität Bochum
>> Universitätsstr. 150
>> <https://www.google.com/maps/search/Universit%C3%A4tsstr.+150?entry=gmail&source=g>
>> D-44780 Bochum
>>
>> Phone: +49 (234) 32-24380
>> Fax: +49 (234) 32-04380
>> Email:Michael.Fechtelkord at ruhr-uni-bochum.de
>> <mailto:Email%3AMichael.Fechtelkord at ruhr-uni-bochum.de>
>> Web
>> Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>>
>> _______________________________________________
>> Wien mailing list
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>>
> --
> 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
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> SEARCH the MAILING-LIST at:
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>
>
>
> --
> Emeritus Professor Laurence Marks (Laurie)
> Northwestern University
> Webpage <http://www.numis.northwestern.edu> and Google Scholar link
> <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Györgyi
>
> _______________________________________________
> 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
--
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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