[CP2K-user] [CP2K:19205] Signal 11 segmentation fault met with popt in cp2k-8.2

zhang tommy zhhyan100 at gmail.com
Mon Aug 21 08:08:32 UTC 2023

Dear all, I'm a beginner. I just finished compiling cp2k and met an error 
while running cp2k.popt for the first time with command 'mpirun -np 4 
cp2k.popt ./test.inp' (Blue characters below are the full output)

Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
mpirun noticed that process rank 1 with PID 0 on node master exited on 
signal 11 (Segmentation fault).

cp2k.ssmp works fine with the same input file (see attachment - a simple 
input file for PBE/DZVP-MOLOPT-SR-GTH single-point calculation of 2*2*2 
diamond supercell generated by Multiwfn). I think maybe that's related to 
openmpi, so I recompiled with mpich but still met signal 11 (Segmentation 

My system is CentOS7.6 with 24 cores  CPU  and I compiled with gcc8.3 
through devtoolset-8. VASP which requires intelmpi was installed in this 
system. I know the compatibility problem may occur, so I checked ~/.bashrc 
and /etc/profile and guaranteed that 'source 
/opt/intel/parallel_studio_xe_2020/psxevars.sh' has been removed, so that 
'which mpirun' can show the correct path for openmpi.

'ulimit -s unlimited' was also tried but not solving the problem.

Finally, I checked /var/log/messages and found a detailed error message, 
but I can't find more helpful information by search engines:

kernel: cp2k.popt[#####]: segfault at fffffffffffffff8 ip 00007f1542035f7b 
sp 00007ffcd6692510 error 5 in libstdc++.so.6.0.19[7f1541f77000+e9000]
abrt-hook-ccpp: Process ##### (cp2k.psmp) of user #### killed by SIGSEGV - 
dumping core

Any help would be appreciated. Thanks! 

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