[CP2K-user] [CP2K:21759] Re: Pointers for building under Linux

[Frederick Stein]

Dear Mike,
The configurations we use for testing can be checked 
under https://dashboard.cp2k.org/index.html 
and https://github.com/cp2k/cp2k/tree/master/tools/docker .
HTH,
Frederick

Mike Pacey schrieb am Mittwoch, 20. August 2025 um 16:49:22 UTC+2:

> Hi folks,
>
> Has anyone managed to get this to build to MPI under Linux and can advise 
> what compiler and MPI versions work (for reference I'm building on Rocky 8)
>
> I've tried various version of Intel MPI, but one of the packages generates 
> an error related to support for the c++17 standard, so I tried to switching 
> to Gnu and OpenMPI
>
> Older version of GNU (8.2.0 and 10.2.) both fail when building ELSA with 
> an error "Your MPI implementation does not provide a sufficient threading 
> level for OpenMP". Building a modern version (OpenMPI 5.0.8 with Gnu 
> 15.2.0) fails with one of packages missing include <cstdint> statements - 
> which seems to be a change in header files from earlier versions.
>
> I'm hoping someone can provide a pointer so I can avoid having to install 
> different versions of GNU until I find one that works!
>
>

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