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Knowing that EasyBuild has patched the code and organized the build is potentially valuable information for GROMACS users and developers troubleshooting their runs.

PLUMED does further patches to GROMACS, so that is expressed directly also.

Knowing that EasyBuild has patched the code and organized the build is potentially valuable information for GROMACS users and developers troubleshooting their runs.

PLUMED does further patches to GROMACS, so that is expressed directly also.
@mabraham
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@boegel Thanks for the guidance!

@mabraham
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Only recent GROMACS versions support this, but there's no need add complexity here by limiting to those GROMACS versions, as an unused CMake variable merely issues a warning that can be ignored safely.

akesandgren
akesandgren previously approved these changes Sep 10, 2021
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LGTM

@akesandgren akesandgren added this to the 4.x milestone Sep 10, 2021
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Kicking off some test builds

@boegel boegel modified the milestones: 4.x, next release (4.4.3?) Sep 10, 2021
boegel
boegel previously requested changes Sep 10, 2021
@akesandgren akesandgren dismissed their stale review September 10, 2021 08:03

We need more fixes to this

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Thanks for the feedback, it is better now!

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Test report by @akesandgren

Overview of tested easyconfigs (in order)

  • SUCCESS GROMACS-2019.3-foss-2019a.eb
  • SUCCESS GROMACS-2019.4-foss-2020a-PLUMED-2.6.0.eb
  • SUCCESS GROMACS-2021-foss-2020b.eb

Build succeeded for 3 out of 3 (3 easyconfigs in total)
b-an02.hpc2n.umu.se - Linux Ubuntu 20.04, x86_64, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 3.8.5
See https://gist.github.com/424494504761049858c33745e0464070 for a full test report.

@akesandgren akesandgren dismissed boegel’s stale review September 10, 2021 11:48

Requested changes implemented

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LGTM

@akesandgren akesandgren merged commit 11870c2 into easybuilders:develop Sep 10, 2021
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boegel commented Sep 10, 2021

Thanks a lot for the contribution @mabraham!

@boegel boegel changed the title Let GROMACS runtime logs show EasyBuild was used let GROMACS runtime logs show EasyBuild was used by setting -DGMX_VERSION_STRING_OF_FORK configuration option Oct 29, 2021
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3 participants