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plumed 2.9.1

Open draenog opened this issue 1 year ago • 16 comments

Add plumed 2.9.1 and configure gromacs to use it.

draenog avatar Aug 25 '24 16:08 draenog

@junghans You can merge, I can't

mabraham avatar Aug 26 '24 08:08 mabraham

On a second look, there's one issue in pipelines: https://gitlab.spack.io/spack/spack/-/jobs/12339802

Unlikely related to this MR. Is that configuration working reliably for other PRs?

mabraham avatar Aug 26 '24 12:08 mabraham

Let's try to re-run, but in general yes - that configuration was building reliably before.

alalazo avatar Aug 26 '24 12:08 alalazo

@spackbot run pipeline

alalazo avatar Aug 26 '24 12:08 alalazo

I've started that pipeline for you!

spackbot-app[bot] avatar Aug 26 '24 12:08 spackbot-app[bot]

configure: error: C++ compiler cannot create executables

seems unrelated, but we still need to fix this!

junghans avatar Aug 26 '24 15:08 junghans

@alalazo https://gitlab.spack.io/spack/spack/-/jobs/12342276#L112 looks like some preliminary download failed, so I guess that's why the compiler wasn't functional. Any ideas?

mabraham avatar Aug 27 '24 06:08 mabraham

@mabraham That seems to be retried and ok 2 lines below. The real error seems https://gitlab.spack.io/spack/spack/-/jobs/12342276#L486

alalazo avatar Aug 27 '24 07:08 alalazo

@mabraham That seems to be retried and ok 2 lines below. The real error seems https://gitlab.spack.io/spack/spack/-/jobs/12342276#L486

Indeed, but that makes no sense if all the change is doing is upgrading a point version of plumed. I'm guessing the failing pipeline is broken and this is just the first (gromacs?) PR to show it. I've opened https://github.com/spack/spack/pull/46050 to try to test that idea.

mabraham avatar Aug 27 '24 07:08 mabraham

So #46050 has net no changes, and passes all CI, so maybe plumed 2.9.1 somehow has broken exactly this configuration. Weird. I don't see anything in their release notes https://www.plumed.org/doc-v2.9/user-doc/html/_c_h_a_n_g_e_s-2-9.html (or for the 2.8.x series)

mabraham avatar Aug 27 '24 15:08 mabraham

@GiovanniBussi any suggestions?

junghans avatar Aug 27 '24 15:08 junghans

@GiovanniBussi any suggestions?

Hi, where can I see the failure? Is this it this? It would be quite puzzling. Can you confirm that 2.9.0 can build and 2.9.1 cannot build with everything else being the same?

GiovanniBussi avatar Aug 27 '24 15:08 GiovanniBussi

@eugeneswalker Do you know if there was any change to those runners recently? I have seen failures on cray-rhel in other PRs too, which seem unrelated to the PR itself.

alalazo avatar Aug 27 '24 15:08 alalazo

@GiovanniBussi any suggestions?

Hi, where can I see the failure? Is this it this? It would be quite puzzling. Can you confirm that 2.9.0 can build and 2.9.1 cannot build with everything else being the same?

https://gitlab.spack.io/spack/spack/-/jobs/12342276#L486 has the full details. I tried at https://github.com/spack/spack/pull/46050 to get it to rebuild 2.9.0 but even though that CI succeeded, it didn't build any new artefacts. So my guess is still that that image is broken somehow.

I've now made an unrelated real PR to the GROMACS recipe (https://github.com/spack/spack/pull/46065), which might uncover whether that build image is working for plumed 2.9.0

mabraham avatar Aug 27 '24 18:08 mabraham

I've now made an unrelated real PR to the GROMACS recipe (#46065), which might uncover whether that build image is working for plumed 2.9.0

Nope, that didn't rebuild the failing configuration either.

mabraham avatar Aug 28 '24 07:08 mabraham

GROMACS 2024.4 is expected to release later this week, at which point we can make a spack PR that will definitely trigger all configurations, and thereby learn something here.

mabraham avatar Aug 28 '24 07:08 mabraham

GROMACS 2024.4 is expected to release later this week, at which point we can make a spack PR that will definitely trigger all configurations, and thereby learn something here.

Let's see what https://github.com/spack/spack/pull/46117 teaches us

mabraham avatar Aug 29 '24 15:08 mabraham

Indirectly we have learned that the rhel-cray configuration is indeed broken (#46111) so if we update this PR then CI should pass because failure there is tolerated.

mabraham avatar Aug 30 '24 07:08 mabraham

configure: error: C++ compiler cannot create executables

seems unrelated, but we still need to fix this!

Hello, I am trying to build [email protected] +cuda + plumed with openmpi and [email protected]. But the configuration step of plumed 2.9.2 got configure: error: C++ compiler cannot create executables. I saw your post and wonder how to fix this issue. Thanks!

zhan4429 avatar Mar 25 '25 18:03 zhan4429