[CP2K-user] [CP2K:16786] Re: Cannot use CP2K via Docker/Singularity

[Ole Schütt]

> docker pull cp2k/cp2k
> docker run cp2k/cp2k cp2k --version

Well, it works for me (tm).

> /opt/cp2k/prod_entrypoint.sh: line 20:   443 Illegal instruction     "$@"

May I ask what kind of CPU you are using? I've built the container on an 
AMD Ryzen Threadripper 3970X.

-Ole



On Tuesday, March 29, 2022 at 3:33:42 PM UTC+2 lenardc... at gmail.com wrote:

> 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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