[CP2K-user] [CP2K:22403] CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.

[Martin Konôpka]

Dear CP2K experts,

I have  built CP2K 2026.2 on  several Linux workstations and I am  trying 
to run it. In each case I used the Intel oneAPI 2026.1 compilers and 
libraries installed in the same way. Also the  CP2K was built on each of 
the workstations in the same way with one minor excpetion - see below. I 
used the toolchain. The results are different however:

Ubuntu 26.04:  My CP2K build works.
Linux Mint Zena (based on ubuntu 24.04): My CP2K build works.
Ubuntu 22.04: My CP2K build fails with the message

*** The MPI_Comm_c2f() function was called before MPI_INIT was invoked.
*** This is disallowed by the MPI standard.
*** Your MPI job will now abort.
[oslik:116792] Local abort before MPI_INIT completed completed 
successfully, but am not able to aggregate error messages, and not able to 
guarantee that all other processes were killed!

There is no error message in the usual output file. I attach it, as  well  
as my script used to launch  the CP2K executable. As for the input file, it 
is the  same as in my recent post here:
https://groups.google.com/g/cp2k/c/_B6BE1Q78L0

To configure the CP2K on the two  newer OSs, I issued the command

./install_cp2k_toolchain.sh  --mpi-mode=intelmpi  --math-mode=mkl 
 --libint-lmax=6  --with-ifx=yes  --with-cmake=system  --with-eigen=install 
 --with-dftd4=install

On ubuntu 22.04 I used the  same with the exception of cmake; I used 
install instead of system, because the system cmake was too old.

As for the oneAPI environment one the ubuntu 22.04, I successfully used it 
to build Quantum Espresso 7.5 (and  it works with the Intel MPI), so I 
really do not know what is the cause of the problem with the CP2K and would 
greatly appreciate your opinions and advices.

Best regards
Martin Konôpka

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