[CP2K-user] [CP2K:22406] 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,
I guess, CP2K picked up the system-provided OpenMPI-implementation in some 
places (see the end of the cmake.log_Ubuntu_22.04.). Please double-check 
with your Spack-log files. Have you tried to run the regression tests 
beforehand? Without any further information it is hard to tell which 
library picked up the wrong MPI-installation. You can add the TRACE keyword 
to the &GLOBAL section of your input file and check where CP2K fails. If 
you are lucky, you may even see where it fails because a routine wasn't 
left.
Best,
Frederick

Martin Konôpka schrieb am Donnerstag, 20. August 2026 um 16:54:24 UTC+2:

> Dear Frederick,
>
> Thank you for the response. Yes, at the moment I have at hand all such  
> files from my builds on the Linux Mint Zena and  on the Ubuntu 22.04. I 
> attach them, also the log files from  cmake and the files (or only parts of 
> them) which I created by copy-pasting my commands and  their standard 
> outputs printed on the terminal.
>
> If needed, I can later send such  files form my build on Ubuntu 26.04 
> (which is a notebook that I do not have at hand  at the  moment).
>
> BTW,  the toolchain script on 22.04 recommended to build the binaries with 
> the  command
>    ./build_cp2k.sh -j 18
> In my actual build I used only 16 (not 18). I hope this is not the source 
> of the reported problem.
>
> Best,
> Martin.
> Dátum: štvrtok 20. augusta 2026, čas: 15:56:02 UTC+2, odosielateľ: 
> 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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