[CP2K-user] [CP2K:16782] Re: Cannot use CP2K via Docker/Singularity

Ole Schütt ole.schuett at cp2k.org
Tue Mar 29 10:54:23 UTC 2022


how exactly did you try to run via Docker?
Note that the docker image is pretty new and you are one of the first to 
use it. So any feedback is appreciated.

> Then when using singularity instead of docker, I get the following error 

Unfortunately, I don't have any experience with Singularity. You could try 
commenting those lines in the prod_entrypoint.sh 
script and instead use the absolute path of the binary.
If that works, I'll move the creation of those symlinks to the build phase 
(or replace them with aliases).


On Sunday, March 27, 2022 at 6:57:12 PM UTC+2 lenardc... at gmail.com wrote:

> Hi there, I hope you are doing well. 
> I tried using CP2K via Docker following this 
> https://hub.docker.com/r/cp2k/cp2k
> but I get the following error message:
> /opt/cp2k/prod_entrypoint.sh: line 20:   443 Illegal instruction     "$@"
> Then when using singularity instead of docker, I get the following error 
> message:
> ln: failed to create symbolic link '/opt/cp2k/exe/local/cp2k': Read-only 
> file system
> Can you help me resolve this? I've been trying to get CP2K working for a 
> month now at my local HPC. I have failed, so I turned to asking help from 
> admin, but they too cannot get it right. So now I am trying to go for a 
> container, but I get the above error messages.

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