[CP2K-user] [CP2K:18958] Installation problems

[Léon Luntadila Lufungula]

Hi Matthias,

Thanks for the quick reply! 

If I try "source 
/home/leon/software/cp2k-8.2/tools/toolchain/install/setup" I get the 
following:

-bash: /home/leon/Software/cp2k-8.2/tools/toolchain/scripts/tool_kit.sh: No 
such file or directory
prepend_path: command not found
prepend_path: command not found

...

prepend_path: command not found
prepend_path: command not found
prepend_path: command not found
prepend_path: command not found

I'm not so accustomed to installing software on a Linux computer, so 
perhaps I did something wrong somewhre...

I am installing this version because it is also the version that is 
installed on my HPC centre. The queue on our HPC centre is ridiculous at 
the moment, even for very short calculations and that's why I am installing 
it on our local machine, as I am still testing my calculations and can't 
wait so long for simple tests...

Best,
Léon
On Thursday, 22 June 2023 at 13:42:36 UTC+2 Krack Matthias wrote:

> Hi Léon
>
>  
>
> Did you source the setup file before running cp2k.psmp?
>
>  
>
> source cp2k/tools/toolchain/install/setup
>
>  
>
> Why do you install such an old CP2k release?
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Léon 
> Luntadila Lufungula <Leon.luntad... at uantwerpen.be>
> *Date: *Thursday, 22 June 2023 at 13:37
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18956] Installation problems
>
> Dear all,
>
>  
>
> I've just finished installing CP2K v8.2 on a local machine running Ubuntu 
> 16.04. I followed the steps in How to compile the CP2K code 
> <https://github.com/cp2k/cp2k/blob/master/INSTALL.md> by performing the 
> following commands:
>
>  
>
> wget 
> https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2
> tar xfv cp2k-8.2.tar.bz2
> cd cp2k-8.2/
> cd tools/toolchain
>
> ./install_cp2k_toolchain.sh --install-all
>
> make -j 88 ARCH=local VERSION="ssmp sdbg psmp pdbg"
>
>  
>
> Everything seemed to work without a problem but when I try to run for 
> example the cp2k.psmp executable, I get the following error:
>
>  
>
> ./cp2k.psmp: error while loading shared libraries: libspfft.so.0: cannot 
> open shared object file: No such file or directory
>
>  
>
> The "sudo find / -name libspfft.so.0" command shows that the library file 
> can be found in 
> either /home/leon/software/cp2k-8.2/tools/toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 
> or /home/leon/software/cp2k-8.2/tools/toolchain/build/SpFFT-0.9.13/build-cpu/src/libspfft.so.0 
> and I have tried to include it via an export statement but this does not 
> work. Does anyone know how I can fix this issue?
>
>  
>
> Your help would be greatly appreciated!
>
>  
>
> All the best,
>
> Léon
>
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