<div>Hi <span><span><span><span>Lenard,</span></span></span></span></div><div><br></div><div>I've uploaded a<a href="https://hub.docker.com/layers/cp2k/cp2k/cp2k/dev20220330/images/sha256-a78bd270ca09ef64df5e80e034b22ed92671632ea5ed37ef88951a1268b8df50"> new docker image</a>, which is based on the <a href="https://github.com/cp2k/cp2k/commit/aa9c8d9962e810d991202283608a233847e566fc">latest</a> developer version and uses the novel <a href="https://github.com/cp2k/cp2k/blob/master/tools/docker/Dockerfile.prod_generic_psmp">Dockerfile.prod_generic_psmp</a>. I've also moved the symlink creation to the build phase.</div><div><br></div><div>Please give it a try:</div><div><br></div><div> docker pull cp2k/cp2k:dev20220330</div><div> docker run cp2k/cp2k:dev20220330 cp2k --version</div><div><br></div><div>-Ole<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 29, 2022 at 8:30:42 PM UTC+2 lenardc...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">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</div><div><br></div></div></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 29, 2022 at 8:25 PM Ole Schütt <<a href data-email-masked rel="nofollow">ole.s...@cp2k.org</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Your CPUs might indeed be a bit too old to run the current docker image.</div><div><br></div><div>We recently added the <a href="https://github.com/cp2k/cp2k/pull/1854" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/pull/1854&source=gmail&ust=1648900098037000&usg=AFQjCNE6QdDSsm3pFYY1a7IEcFdEneuhfg">ability to build generic binaries</a>, which I plan to use for the next release.</div><div><br></div><div>-Ole<br></div><div><br></div><div><br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 29, 2022 at 5:11:27 PM UTC+2 <a href data-email-masked rel="nofollow">lenardc...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">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). </div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 29, 2022 at 4:40 PM Ole Schütt <<a rel="nofollow">ole.s...@cp2k.org</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>> docker pull cp2k/cp2k<br></div><div>> docker run cp2k/cp2k cp2k --version</div><div><br></div><div>Well, it works for me (tm).</div><div><br></div><div>> /opt/cp2k/prod_entrypoint.sh: line 20: 443 Illegal instruction "$@"</div><div><br></div><div>May I ask what kind of CPU you are using? I've built the container on an AMD Ryzen Threadripper 3970X.</div><div> </div><br><div>-Ole<br></div><div><br></div><span><span><span><span><br></span></span></span></span><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 29, 2022 at 3:33:42 PM UTC+2 <a rel="nofollow">lenardc...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">If I make that change (on singularity), I no longer get the ln error, but:<div>error while loading shared libraries: libgfortran.so.5: cannot open shared object file: No such file or directory<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 29, 2022 at 2:06:29 PM UTC+2 ASSIDUO Network wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr">For Docker I just did:<div>docker pull cp2k/cp2k<br></div><div>docker run cp2k/cp2k cp2k --version<br></div><div><br></div><div>then I get the error. I tried it on my PCs and two HPC servers.</div><div><br></div><div>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.</div></div></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 29, 2022 at 12:54 PM Ole Schütt <<a rel="nofollow">ole.s...@cp2k.org</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<div><br></div><div>how exactly did you try to run via Docker?</div><div>Note that the docker image is pretty new and you are one of the first to use it. So any feedback is appreciated.</div><div><br></div><div>> Then when using singularity instead of docker, I get the following error message:</div><div><br></div><div>Unfortunately, I don't have any experience with Singularity. You could try commenting those lines in the <a href="https://github.com/cp2k/cp2k/blob/master/tools/docker/scripts/prod_entrypoint.sh#L17" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/blob/master/tools/docker/scripts/prod_entrypoint.sh%23L17&source=gmail&ust=1648900098038000&usg=AFQjCNHbdLISMa1D3hqkT-yXwa4Kx4yLpw">prod_entrypoint.sh</a> script and instead use the absolute path of the binary.<br></div><div>If that works, I'll move the creation of those symlinks to the build phase (or replace them with aliases).</div><div><br></div><div>-Ole</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, March 27, 2022 at 6:57:12 PM UTC+2 <a rel="nofollow">lenardc...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi there, I hope you are doing well. <div><br></div><div>I tried using CP2K via Docker following this <a href="https://hub.docker.com/r/cp2k/cp2k" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://hub.docker.com/r/cp2k/cp2k&source=gmail&ust=1648900098038000&usg=AFQjCNGLbMXYmBJ6PhUoDKwsFRDCKcRwmA">https://hub.docker.com/r/cp2k/cp2k</a></div><div>but I get the following error message:</div><div>/opt/cp2k/prod_entrypoint.sh: line 20: 443 Illegal instruction "$@"<br></div><div><br></div><div>Then when using singularity instead of docker, I get the following error message:</div><div>ln: failed to create symbolic link '/opt/cp2k/exe/local/cp2k': Read-only file system<br></div><div><br></div><div>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.</div><div><br></div><div><br></div><div><br></div></blockquote></div> <p></p></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/F36Lw0ADRmU/unsubscribe" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/topic/cp2k/F36Lw0ADRmU/unsubscribe&source=gmail&ust=1648900098038000&usg=AFQjCNFzlYcgz6KKJVn1r5ywGINMj41EKw">https://groups.google.com/d/topic/cp2k/F36Lw0ADRmU/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web 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