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

[Lenard Carroll]

Not sure about all of them, but they are definitely intel. One is a low
budget Intel G4400 and another is an Intel Xeon processor (Haswell
architecture I believe).

On Tue, Mar 29, 2022 at 4:40 PM Ole Schütt <ole.schuett at cp2k.org> wrote:

> > 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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