[CP2K-user] [CP2K:21760] Re: Pointers for building under Linux

[Konstantin Tokarev]

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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