Is it possible to compile Cp2k-2026.2 using AOCC, AOCL, and OpenMPI?

[yis...@163.com]

To the Cp2k Developers:

Hello,

I am still a beginner with Cp2k. A couple of days ago, I successfully compiled VASP 6.x using AOCC, AOCL, and OpenMPI. In my tests, I found that this compilation combination indeed provides performance benefits on AMD ZEN3 platforms, resulting in faster computation.

Therefore, I would like to ask whether it is also possible to compile Cp2k 2026.2 using AOCC, AOCL, and OpenMPI. Recently, during my compilation attempts, I keep encountering errors at the tblite compilation step. The specific error messages are attached for your reference. Could you please take a look and offer some suggestions on how to resolve this issue?

Thank you very much for your time and help.

                                                             Sincerely,
                                                               yisichi

[Johann Pototschnig]

If you don't need GFN2-xTB tblite can be deactivated. 

Otherwise you could try to install it yourself beforehand to deal with the error. 

Do you know which compilers are used in dftd3?

How do you install CP2K? Via spack or the toolchain?