[CP2K-user] [CP2K:21763] Re: Pointers for building under Linux

[Mike Pacey]

Thanks to both for the pointers. The dashboard link confirms that I should 
be able to build with OpenMPI-5.0.8 and GCC 14 so I built GCC 14.3.0 
overnight and created a new OpenMPI 5.0.8 built with it. I'm now passed the 
point I was stalling at previously (ELSA). Still a little way to go (DBSR 
doesn't seem to like me using MKL) but knowing what build packages have 
worked for others was the pointer I needed.

Regards,
Mike

On Wednesday, August 20, 2025 at 8:10:38 PM UTC+1 Konstantin Tokarev wrote:

>
>
> среда, 20 августа 2025 г. в 17:49:22 UTC+3, Mike Pacey: 
>
> 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!
>
>
> Hi Mike,
>
> I'm using build instructions from 
> https://github.com/cp2k/cp2k/blob/master/INSTALL.md
>
> install_cp2k_toolchain.sh script can automatically download and build 
> almost all dependencies of CP2K, including OpenMPI and even GCC itself, 
> which is especially useful when dealing with older Linux distributions on 
> modern hardware.
>

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