[CP2K-user] [CP2K:22408] Re: CP2K 2026.2 on ubuntu 22.04 + oneAPI: The MPI_Comm_c2f() function was called before MPI_INIT was invoked.

[Johann Pototschnig]

The linker links to two mpi libraries, the oneapi one and 
libmpi.so.40 => /lib/x86_64-linux-gnu/libmpi.so.40 (0x00007fa2f60c9000)

This probably causes the problems. You need to remove the system mpi from 
the linker, so it only links the oneapi one. 


On Thursday, August 20, 2026 at 6:58:24 PM UTC+2 Martin Konôpka wrote:

> 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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