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
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Hi Mario
If you want to build CP2K with GPU support enabled, then you have to specify that already with the install_cp2k_toolchain.sh command by adding the appropriate flags like –enable-cuda and/or ---gpu-ver=<your GPU>. The arch files for the make run will then be created for such a target platform.
HTH
Matthias
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Hi
You can try V100 (though you have Turing GPU). No clue, if that will work. I suggest to compile without GPU support in the first step. If you have just one consumer graphics card, it is most likely not worth the effort.
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It’s strange that you get again the same error. Did you add the –with-mpich=install flag?
I would first try to get a CPU version of CP2K alone and then one with GROMACS working before building with GPU support.
M.
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