Alfio Lazzaro

Well, DBCSR uses subgrids during the multiplication too. Years ago the cartesian topology was not available in all MPI implementations, therefore DBCSR had a switch to use or not subcommunicators....

This is a replica of what we did in DBCSR (https://github.com/cp2k/dbcsr/issues/661) and @mkrack is definitely right (unless you want to use Cray pointers and support the old interface). You need...

Let me clarify @fstein93 . As we did in DBCSR, MPI F08 is only needed for MPICH 4.1 (and again, I agree with @mkrack 's suggestion). Never said to remove...

> > Another thing. Would it be possible to actually not have `$(mpiexec) -n` hardcoded but something like `$(launch_command) $(cp2k_exe)` with no other parameters than the input and ouput files....

I have to admit, I used it already, and it works. My comment was to try to clarify @mtaillefumier request

This is the script used to install [superlu](https://github.com/cp2k/cp2k/blob/master/tools/toolchain/scripts/stage5/install_superlu.sh). Namely, the cmake call is: https://github.com/cp2k/cp2k/blob/04733487439f7707bd3aa034d082d3f14da973d7/tools/toolchain/scripts/stage5/install_superlu.sh#L46 The assumption here is that the env variables are injected to get the proper OpenMPI, i.e....

Thanks for the logs. I wonder if by setting `CMAKE_EXE_LINKER_FLAGS` you overwrite the other MPI linker flags. The OpenMP variable is unrelated in this context. Another test would be to...

OK, so it uses g++ instead of mpic++, but I think this is fine. Then you are linking: ``` -lopenblas -lm -lxpmem -lmpi -lopenblas -lm -ldl -lm ``` so it...

Which MPI is this? Does it fail at the start-up of the application or after a while? Can you share an input we can try?

Duplicate of https://github.com/cp2k/cp2k/issues/546