[CP2K-user] [CP2K:22405] 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,

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
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/1d7c5b44-a9b2-4341-be41-68538620d500n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260820/16e1a5c8/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cmd_stdout_from_build_LinuxMint_Zena
Type: application/octet-stream
Size: 1606 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260820/16e1a5c8/attachment-0008.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cmd_stdout_from_build_cp2k_Ubuntu_22.04
Type: application/octet-stream
Size: 3261 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260820/16e1a5c8/attachment-0009.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: build.log_Ubuntu_22.04
Type: application/octet-stream
Size: 502371 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260820/16e1a5c8/attachment-0010.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cmd_stdout_from_install_cp2k_toolchain_Ubuntu_22.04
Type: application/octet-stream
Size: 2201 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260820/16e1a5c8/attachment-0011.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cmd_stdout_from_install_cp2k_toolchain_LinuxMint_Zena
Type: application/octet-stream
Size: 8881 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260820/16e1a5c8/attachment-0012.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: build.log_LinuxMint_Zena
Type: application/octet-stream
Size: 499106 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260820/16e1a5c8/attachment-0013.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cmake.log_LinuxMint_Zena
Type: application/octet-stream
Size: 11706 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260820/16e1a5c8/attachment-0014.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cmake.log_Ubuntu_22.04
Type: application/octet-stream
Size: 11762 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260820/16e1a5c8/attachment-0015.obj>