[CP2K-user] [CP2K:22407] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.

[Martin Konôpka]

Dear Frederick,

Yes, you are right. Despite trying to be VERY careful, I perhaps (?) forgot 
to run the script
   /opt/intel/oneapi/2026.1/oneapi-vars.sh
in the shell in which I subsequently launched  the toolchain script etc. 
(Possibly I ran the intel script in a different shell mistakenly.) I now 
clearly see the problems when  I look at the output of the
    ldd /dalsie/cp2k-2026.2/install/bin/cp2k.psmp
commands.
I attach two ldd outputs, one with the correct build (Linux Mint Zena) , 
the  other with the incorrect build (Ubuntu 22.04).
I stress that I issued the ldd commands AFTER sourcing the scripts
     /opt/intel/oneapi/2026.1/oneapi-vars.sh
     /dalsie/cp2k-2026.2/install/cp2k_env

I will rebuild the CP2K on  the ubuntu 22.04 and then I will do the 
regression tests. (I have  not tried them yet.) As for  Spack, I have  not 
used it for the CP2K 2026.2 build process. If possible to use,  I prefer 
the toolchain to Spack.

Once more thank you very much for helping me.

Best,
Martin.
Dátum: štvrtok 20. augusta 2026, čas: 17:26:13 UTC+2, odosielateľ: 
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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