Hi Quentin
It seems that you are using OpenMPI which is known to have leaks in some versions. Check this issue and this discussion here on this forum for further information.
HTH
Matthias
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Hi Quentin
There are some more cp2k 2023.2 docker containers for production available (build with MPICH or OpenMPI) which can also be pulled with apptainer (see READ.me for details). Maybe, you have more luck with one of these.
Best
Matthias
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Dear Quentin
These containers are built differently following the usual cp2k toolchain installation process. There is no /opt/cp2k-toolchain/ folder but the folder /opt/cp2k/tools/toolchain/install/. There is no need, however, to source that setup file, because the entrypoint.sh script takes already care of that. You should be able to run the container as described in the READ.me.
Best
Matthias
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Dear Quentin
I am glad to read that you could solve the problems by using the provided container images.
For future reference, I would like the mention that the README and the docker files for CP2K production containers have been moved to a separate repository on GitHub called cp2k-containers, recently. Therefore, the links in my previous mail are no longer valid. The CP2K production containers can be download from DockerHub here.
Best
Matthias
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Dear Matthias,
Do you know if there is a easy way to use plumed modules beyond the default ones with these docker images ? Some modules I need are deactivated by default. I have no experience in editing docker images, and this may rather be a question for the plumed forum...
Thank you again,
Q.
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Dear Quentin
This can’t be accomplished just by a change of the docker file. The configure command for the plumed build in the CP2K toolchain has to be changed too. I just applied such a change in my personal fork of the current CP2K master version (see https://github.com/mkrack/cp2k):
https://github.com/cp2k/cp2k/commit/cbe099e098ced65b0aeda353db8eb4c5e391f27f
You can do the same in your personal fork of CP2K and then use the URL of that github repository in one of the master_* docker files for the “git clone” command.
HTH
Matthias
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