[CP2K-user] [CP2K:16713] CP2K non zero-code detected

[Krack Matthias (PSI)]

Hi Mario

Instead of the system installation, you can try to install mpich (or openmpi) with the toolchain by adding the flag --with-mpich=install (or --with-openmpi=install).

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> On Behalf Of Moser Mario
Sent: Monday, March 14, 2022 7:02 PM
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:16710] CP2K non zero-code detected

Hello dear cp2k users,
im encountering a problem when trying to install the latest version of CP2K 9.1, i get  an  error message when using the  sudo /.install_cp2k_toolchain.sh.

Do you know what i could do to fix this ? (configure.log file attached)
these are the last few lines of the log file :

checking how to hardcode library paths into programs... immediate
checking whether stripping libraries is possible... yes
checking if libtool supports shared libraries... yes
checking whether to build shared libraries... no
checking whether to build static libraries... yes
checking for ranlib... (cached) ranlib
checking for ocamlbuild... no
checking for mpicc... mpicc
checking for MPI_Init... no
checking for MPI_Init in -lmpi... no
checking for MPI_Init in -lmpich... no
configure: error: could not find mpi library for --enable-mpi

Im trying to install GROMACS/CP2K interface to be able to perform QM/MM biomolecular simulations but im stuck on installation...

Best regards looking forward to any advice you could give me.

Mario
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