[CP2K-user] [CP2K:18956] Installation problems

[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

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula at uantwerpen.be>
Date: Thursday, 22 June 2023 at 13:37
To: cp2k <cp2k 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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