[CP2K-user] [CP2K:16788] Re: Cannot use CP2K via Docker/Singularity

[Ole Schütt]

Your CPUs might indeed be a bit too old to run the current docker image.

We recently added the ability to build generic binaries 
<https://github.com/cp2k/cp2k/pull/1854>, which I plan to use for the next 
release.

-Ole



On Tuesday, March 29, 2022 at 5:11:27 PM UTC+2 lenardc... at gmail.com wrote:

> 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.s... 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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