Installation problems

[Léon Luntadila Lufungula]

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 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

[Krack Matthias]

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

 

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[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

[Léon Luntadila Lufungula]

Hi Matthias,

I tried adding the path to the library file ( /home/leon/software/cp2k-8.2/tools/toolchain/install/SpFFT-0.9.13/lib/libspfft.so.0 ) to the LDFLAGS of the local*.p* files as suggested on another post, but I guess I owuld have to re-do the  make -j 88 ARCH=local VERSION="ssmp sdbg psmp pdbg"  command for this to work, right?

Best,
Léon

[Krack Matthias]

Hi Léon

 

It seems that you lost the file cp2k/tools/toolchain/scripts/tool_kit.sh somehow.

 

For simple tests, you can download and try a pre-compiled CP2K binary:

 

https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2-Linux-x86_64.ssmp

 

or the most recent release version

 

https://github.com/cp2k/cp2k/releases/download/v2023.1/cp2k-2023.1-Linux-gnu-x86_64.ssmp

 

Best

 

Matthias

 

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[Krack Matthias]

I don’t think that will solve your problem, because the shared libs like libspfft.so.0 have to be found at runtime. You can try to add the path to libspfft.so.0 to your LD_LIBRARY_PATH.

 

M.

 

From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntad...@uantwerpen.be>

Date: Thursday, 22 June 2023 at 13:54
To: cp2k <cp...@googlegroups.com>

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f43cacf0-385c-40b1-b8c4-41b9ff9a2d57n%40googlegroups.com.