[CP2K-user] [CP2K:22414] CP2K 2026.2+oneAPI+toolchain+Ubuntu: crashing when asked to write cube files in MPI mode

[Martin Konôpka]

Dear CP2K developers,

My toolchain builds of CP2K 2026.2 crash when they try to write WFN cube 
files on disk AND the number of MPI processes is > 1. The program produces 
one cube file of zero size (the file testing-WFN_00008_1-1_0.cube) and then 
crashes.

There is no crash if there is only one MPI process with multiple OpenMP 
threads. I am not able to find the cause of the crashes in the MPI-parallel 
mode.

I observed this behaviour on two systems: Ubuntu 22.04 and Linux Mint Zena 
(based on ubuntu 24.04). If it can be helpful, I attach several files from 
my tests on the Linux Mint:

cp2k.inp
cp2k.out
cp2k.out_TRACE .bz2 (when the TRACE keyword was used)
launch_cp2k_2026.2_np06_nt01.sh   - the script used to start the program
info_on_paths_used  - a file produced by the script
cmd_stdout_CRASH  -  a file with capture of the issued command and stdout

Thank you in advance you for your opinions and advice.

Best regards,
Martin Konôpka.

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