Frederick Stein

Sorry for the late reply. I don't know what it could be. I cannot reproduce this issue with the old MPI interface+MPICH+gfortran13. What arch file did you use for compilation?...

I do not know the current state regarding GCC13+MPICH. I am currently trying it myself for the first time. Eventually, we have to open a ticket on MPICH's github repository....

I can run the unittests with GCC13 and MPICH 4.0.3 (toolchain) and -D__MPI_F08 set in the arch file. Because of my notebook, I have to configure MPICH with --with-pm=gforker and...

Cray pointers are not standard compliant which is do not want to use them. Still, older versions of gcc are still around even at supercomputing centers. As such, Daint and...

Still, we should consult the MPICH developers what to do about the issue @mkrack found with their library.

It does not help with the default settings. I could get it running by simply setting COSMA_ADAPT_STRATEGY=OFF. But I wonder why the default does not capture it properly.

What happens if you run the test with a single thread? The pdbg-toolchain (single thread) passes with ELPA but the psmp-testers (two threads) do not. Regarding the preconditioner: `FULL_ALL`, `FULL_SINGLE`...

@qmpotential Is it about the installation process or when you try to run it? What is your output? If it is unrelated, then please open a issue.

@hfp This issue seems to be related to LibXSMM. Was there a change in that direction from CP2K 2023.1 to 2023.2?

Honestly speaking, I am not familiar with Spack, so I have no idea. From inspecting the build scripts, there were only minor adjustments to the code. There is another issue...