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 fault). 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! -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/696fe590-95e8-46a5-be07-ce762c6b0d27n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/696fe590-95e8-46a5-be07-ce762c6b0d27n%40googlegroups.com</a>.