[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 14:34:47 CEST 2025
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/
>
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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/
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