[CP2K-user] [CP2K:11363] Install CP2K locally on cluster

Tiziano Müller tiziano... at chem.uzh.ch
Mon Mar 4 12:14:01 UTC 2019

Dear Mohammad,

Wrt gcc8: you should talk to your cluster admin on how to use it. 
Usually it is sufficient to just load it to be able to use it via `gcc` 
or `gfortran`, but this may be different here.

To use the toolchain to build a suitable compiler as well, you can use:

   ./install_cp2k_toolchain.sh --install-all

or a bit more selective (only build gcc, but use linker and 
MPI-implementation from system):

   ./install_cp2k_toolchain.sh --with-gcc


   ./install_cp2k_toolchain.sh --help

to see more options.

Please note: you may have to rebuild the complete toolchain when 
changing the compiler (also when switching from a system-provided to a 
toolchain-provided one or when loading a different compiler module). To 
do that, remove the `build` and `install` directories (in 
`tools/toolchain`) prior to re-running `install_cp2k_toolchain.sh`.

Best regards,

On 04.03.19 12:44, Mohammad Shakiba wrote:
> Dear Tiziano Müller,
> Thank you so much. Now I got a new error:
> r2p(1:d1,1:d2) => r1p(1:d1*d2)
> 1
> Error: Pointer bounds remapping at (1) is *not yet implemented in gfortran*
> *
> *
> I think the problem is with gfortran. The gcc8 is installed on the 
> cluster and I have used:
> *
> *
> *module load gcc8*
> *
> *
> before making the local arch files. But even when I use 'gfortran 
> --version' and 'gcc --version' their versions are 4.4.8 and 4.8.
> I used the 'module unload (purge) gfortran' and 'module unload gcc' but 
> when I use ./install_cp2k_toolchain.sh it does not download and install 
> it and find it in the bin folder. Can you help me how to totally unload 
> it so that ./install_cp2k_toolchain installs the gcc and gfortran itself?*
> *
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Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
tiziano... at chem.uzh.ch

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