[Wien] NMR Integration crashes when using nmr_integ:localhost:4 in .machines Link error

[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
"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
> Web Page:
> https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
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