[CP2K-user] [CP2K:16785] Re: Cannot use CP2K via Docker/Singularity

[ASSIDUO Network]

If I make that change (on singularity), I no longer get the ln error, but:
error while loading shared libraries: libgfortran.so.5: cannot open shared 
object file: No such file or directory

On Tuesday, March 29, 2022 at 2:06:29 PM UTC+2 ASSIDUO Network wrote:

> For Docker I just did:
> docker pull cp2k/cp2k
> docker run cp2k/cp2k cp2k --version
>
> then I get the error. I tried it on my PCs and two HPC servers.
>
> Since I am also new to docker and singularity, I don't know quite how to 
> edit that information in the container already, I'll see what I can find.
>
> On Tue, Mar 29, 2022 at 12:54 PM Ole Schütt <ole.s... at cp2k.org> wrote:
>
>> Hi,
>>
>> 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 message:
>>
>> Unfortunately, I don't have any experience with Singularity. You could 
>> try commenting those lines in the prod_entrypoint.sh 
>> <https://github.com/cp2k/cp2k/blob/master/tools/docker/scripts/prod_entrypoint.sh#L17> 
>> 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).
>>
>> -Ole
>>
>>
>>
>>
>>
>> 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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>

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