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

[Michael Fechtelkord]

Hello Peter,


lapw0 crashes with the same error:

/usr/local/WIEN2k/lapw0_mpi: Relink 
`/opt/intel/oneapi/mpi/2021.13/lib/libmpi.so.12' with `/lib64/libm.so.6' 
for IFUNC symbol `modff'
/usr/local/WIEN2k/lapw0_mpi: Relink 
`/opt/intel/oneapi/mpi/2021.13/lib/libmpi.so.12' with `/lib64/libm.so.6' 
for IFUNC symbol `modff'
/usr/local/WIEN2k/lapw0_mpi: Relink 
`/opt/intel/oneapi/mpi/2021.13/lib/libmpi.so.12' with `/lib64/libm.so.6' 
for IFUNC symbol `modff'
/usr/local/WIEN2k/lapw0_mpi: Relink 
`/opt/intel/oneapi/mpi/2021.13/lib/libmpi.so.12' with `/lib64/libm.so.6' 
for IFUNC symbol `modff'
[1]    Exitcode 255                      mpirun -np 4 -machinefile 
.machine0 /usr/local/WIEN2k/lapw0_mpi lapw0.def >> .time00

OMP_NUM_THREADS=1 does not change anything.


I will try the 2021.1.0 version of oneapi soon and get back with the 
results soon.


Best regards,

Michael


Am 29.08.2025 um 16:10 schrieb Peter Blaha:
> Just for some more info:
>
> Does this crash also occur in  an mpirun of lapw0 ?? (would point to 
> fftw)
>
> What is your OMP_NUM_THREADS  variable ? Set it to one (also in .bashrc).
>
>
>
> Am 29.08.2025 um 12:54 schrieb Michael Fechtelkord via Wien:
>> 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
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/