[CP2K-user] [CP2K:22404] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.

[Frederick Stein]

Dear Martin,
Do you have log files from the build process? If you have a different MPI 
implementation on your system, it could be that one of those were picked up 
somewhere.
Best,
Frederick

Martin Konôpka schrieb am Donnerstag, 20. August 2026 um 14:30:49 UTC+2:

> 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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