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add patch for double precision SVE bug to GROMACS 2024.1 easyconfig#24602

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ocaisa merged 2 commits intoeasybuilders:developfrom
bedroge:gromacs_2024.1_sve_bug
Nov 18, 2025
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add patch for double precision SVE bug to GROMACS 2024.1 easyconfig#24602
ocaisa merged 2 commits intoeasybuilders:developfrom
bedroge:gromacs_2024.1_sve_bug

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@bedroge bedroge commented Nov 17, 2025

See https://gitlab.com/gromacs/gromacs/-/merge_requests/4299, solves https://gitlab.com/gromacs/gromacs/-/issues/5057 which affects Arm CPUs with SVE instructions. The fix is included in GROMACS 2024.3 (and there are no easyconfigs for 2024.2). 2023 versions may also be affected, but the same patch does not automatically work for these versions.

@bedroge bedroge added bug fix EESSI Related to EESSI project aarch64 Related to Arm 64-bit (aarch64) labels Nov 17, 2025
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bedroge commented Nov 17, 2025

@boegelbot please test @ jsc-zen3
CORE_CNT=16
EB_ARGS="--installpath /tmp/pr24602"

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boegelbot commented Nov 17, 2025

@bedroge: 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=24602 EB_ARGS="--installpath /tmp/pr24602" EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_24602 --ntasks="16" ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 8810

Test results coming soon (I hope)...

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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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bedroge commented Nov 17, 2025

This is being tested on A64FX in EESSI/software-layer#1308.

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boegelbot commented Nov 17, 2025

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (total: 35 mins 57 secs) (1 easyconfigs in total)
jsczen3c1.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/9286a876faa67175708a63a2e09eafdc for a full test report.

ocaisa
ocaisa approved these changes Nov 18, 2025
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LGTM

@ocaisa ocaisa merged commit 8bca659 into easybuilders:develop Nov 18, 2025
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@bedroge bedroge deleted the gromacs_2024.1_sve_bug branch November 18, 2025 06:33
@boegel boegel added this to the next release (5.2.0?) milestone Nov 18, 2025
@boegel boegel removed the change label Nov 18, 2025
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2023b aarch64 Related to Arm 64-bit (aarch64) bug fix EESSI Related to EESSI project

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