Cannot use CP2K via Docker/Singularity

[ASSIDUO Network]

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.

[Ole Schütt]

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 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

[Lenard Carroll]

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.

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[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

[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

[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). 

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/50a189a2-b06c-4639-aa6c-efa31be920e3n%40googlegroups.com.

[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, which I plan to use for the next release.

-Ole

[Lenard Carroll]

I don't know, I got rid of the /opt/cp2k/prod_entrypoint.sh: line 20:   443 Illegal instruction     "$@" and the ln: failed to create symbolic link '/opt/cp2k/exe/local/cp2k': errors now, but it tells me for both docker and singularity error while loading shared libraries: libgfortran.so.5: cannot open shared object file: No such file or directory

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/bc492a41-ed0b-4d2b-a75e-6eac9e90d7e8n%40googlegroups.com.

[Ole Schütt]

Hi Lenard,

I've  uploaded a new docker image, which is based on the latest developer version and uses the novel Dockerfile.prod_generic_psmp. I've also moved the symlink creation to the build phase.

Please give it a try:

  docker pull cp2k/cp2k:dev20220330

  docker run cp2k/cp2k:dev20220330 cp2k --version

-Ole