cp2k installation help on CentOS 7

[chinmay]

Hello all,

I am currently using Environment Modules to manage my software environment for installing CP2K. At present, I am attempting to install CP2K version 2024.3. My loaded modules include:

• cmake-3.26.5

• OpenBLAS-0.3.27

• gcc-10.2.0

• mpich-3.3.2

• scalapack-2.0.2

However, I am encountering multiple library-related issues with OpenBLAS and ScaLAPACK during the build process.

Could someone advise on the appropriate versions of all dependencies required for CP2K on CentOS 7? Additionally, recommendations on the most compatible CP2K version and its corresponding dependency versions would be greatly appreciated.

Thank you in advance for your guidance.

[Johann Pototschnig]

Hello,

How did you install dependencies?

Via Spack, CMake or the Toolchain? 

(The Toolchain is on its way to being retried.)

For the openblas in the toolchain I recently observed a problem with hidden libraries and linking, I don't know if this is what you are observing. 

If this is the case you can remove the openblas module and use the openblas compiled by the toolchain. 

If you want further assistance you need to provide details of the errors and you building attempts. 

best wishes,

Johann