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change LAMMPS easyblock to check for kokkos_arch before generic optarch#3945

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Thyre:20250925142337_new_pr_lammps
Sep 26, 2025
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change LAMMPS easyblock to check for kokkos_arch before generic optarch#3945
ocaisa merged 1 commit intoeasybuilders:developfrom
Thyre:20250925142337_new_pr_lammps

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@Thyre Thyre commented Sep 25, 2025 •
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(created using eb --new-pr)

Follow-up to #3943.

Instead of allowing to specify kokkos_arch when we build with a generic optarch, causing ARMV80 to be used, move the precedence of kokkos_arch to be considered first. The workaround implemented in #3943 only applied for aarch64 and included code duplication for the else branch coming directly afterwards.

With this, one can also use kokkos_arch on x86 platforms to work around potential issues, even when working with a generic optarch.

@Thyre Thyre changed the title change LAMMPS easyblock to check for kokkos_arch before optarch change LAMMPS easyblock to check for kokkos_arch before optarch Sep 25, 2025
@Thyre Thyre changed the title change LAMMPS easyblock to check for kokkos_arch before optarch change LAMMPS easyblock to check for kokkos_arch before generic optarch Sep 25, 2025
@Thyre Thyre requested a review from laraPPr September 25, 2025 12:29
@Thyre Thyre added the change label Sep 25, 2025
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ocaisa approved these changes Sep 25, 2025
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LGTM

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ocaisa commented Sep 25, 2025

@boegelbot please test @ jsc-zen3 EB_ARGS= LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb

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boegelbot commented Sep 25, 2025

@ocaisa: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=3945 EB_ARGS="" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3945 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 8059

Test results coming soon (I hope)...

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it is of no use to you (unless you think I have a bug, which I don't).

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Thyre commented Sep 26, 2025 •
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boegelbot please test @ jsc-zen3 EB_ARGS= LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb

Hm, that build silently failed on jsc-zen3. I'll try manually.
Edit: Maybe because of the space between EB_ARGS and the EasyConfig?

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ocaisa commented Sep 26, 2025

@boegelbot please test @ jsc-zen3 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb"

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boegelbot commented Sep 26, 2025

@ocaisa: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=3945 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb" EB_CONTAINER= EB_REPO=easybuild-easyblocks EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_3945 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 8063

Test results coming soon (I hope)...

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- notification for comment with ID 3337046268 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

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ocaisa commented Sep 26, 2025

Edit: Maybe because of the space between EB_ARGS and the EasyConfig?

Most likely, I copy-pasted a search result where it turns out that GitHub cleans out the quotation marks

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boegelbot commented Sep 26, 2025

Test report by @boegelbot

Overview of tested easyconfigs (in order)

  • SUCCESS LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c2.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/ab8d57f28962e15a9e518bfd22b626b4 for a full test report.

@ocaisa ocaisa merged commit 6a0f356 into easybuilders:develop Sep 26, 2025
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@boegel boegel mentioned this pull request Oct 8, 2025
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@boegel boegel added this to the next release (5.2.0?) milestone Oct 8, 2025
Thyre added a commit to Thyre/easybuild-easyblocks that referenced this pull request Oct 8, 2025
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Adopt changes from easybuilders#3945
66a6731 
Signed-off-by: Jan Andre Reuter <[email protected]>
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