Matthias Krack

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icon company Paul Scherrer Institut (PSI) icon location Villigen

Results 54 comments of Matthias Krack

problems in installation of LIBINT: ERROR: (./scripts/install_libint.sh, line 82) Non-zero exit code detected.

I suggest to try the current cp2k release version [2022.1](https://github.com/cp2k/cp2k/releases/tag/v2022.1) instead of a three years old release.

make 2022.1 have some problem

Seems to be resolved.

Building CP2K with GCC 13.1.0 and MPICH 4.2.1

Yes, I added `-D__MPI_F08` in the arch file [Linux-gnu-x86_64.psmp](https://github.com/cp2k/cp2k/blob/master/arch/Linux-gnu-x86_64.psmp#L103). So, I understand that this flag is not (yet) working with MPICH and GNU v11 to v13 because of compiler bugs.

Building CP2K with GCC 13.1.0 and MPICH 4.2.1

Yes, MPICH 4.0.3 is working fine. The issue is about MPICH 4.1+ which requires obviously mpi_f08 for compilation. We will need mpi_f08 as default in the future to have CP2K...

Building CP2K with GCC 13.1.0 and MPICH 4.2.1

We could make `mpi_f08` the default for MPICH > v4.0.

WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed

A possible workaround to get rid of that warning is to set [PREFERRED_DIAG_LIBRARY](https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#CP2K_INPUT.GLOBAL.PREFERRED_DIAG_LIBRARY) in the `&GLOBAL` section to `ScaLAPACK` ``` &GLOBAL PREFERRED_DIAG_LIBRARY ScaLAPACK ... &END GLOBAL ```

Installing ELPA ERROR

That information is not sufficient for giving any hint. Provide the full toolchain output and the `config.log` file from the ELPA build.

Regtesting Improvements

I think Jürg's proposal is worth a try, since it has some pros, If I got his idea right: - It would allow performing several tests (tags) concurrently with a...

Regtesting Improvements

If testing and the collection of key results will become a combined feature, then there is, of course, no need for a `-D__REGTEST` compile flag.

building cp2k with cmake

If I just follow the instructions in [README_cmake.md](https://github.com/mkrack/cp2k/blob/master/README_cmake.md), I get immediately the error ```CMake 3.22 or higher is required. You are running version 3.20.4``` Is CMake v3.22 really required? Is...