[CP2K-user] [CP2K:22341] Re: Is it possible to compile Cp2k-2026.2 using AOCC, AOCL, and OpenMPI?

[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?


On Monday, July 27, 2026 at 3:00:32 AM UTC+2 yis... at 163.com wrote:

> 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
>

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