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

[Mohammad Shakiba]

Thank you so much I think this is the best way I can compile it locally.

On Monday, March 4, 2019 at 3:44:07 PM UTC+3:30, Tiziano Müller wrote:
>
> 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 
>
> Use 
>
>    ./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, 
> Tiziano 
>
> 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 
> www.chem.uzh.ch 
> tizia... at chem.uzh.ch <javascript:> 
>
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