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add patch to LAMMPS v22Jul2025 to fix failing test + make sure patches of CUDA version are consistent#25593

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boegel merged 1 commit intoeasybuilders:developfrom
ocaisa:20260320140718_new_pr_LAMMPS22Jul2025
Apr 1, 2026
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add patch to LAMMPS v22Jul2025 to fix failing test + make sure patches of CUDA version are consistent#25593
boegel merged 1 commit intoeasybuilders:developfrom
ocaisa:20260320140718_new_pr_LAMMPS22Jul2025

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@ocaisa ocaisa commented Mar 20, 2026

(created using eb --new-pr)

@github-actions github-actions Bot added 2024a issues & PRs related to 2024a common toolchains change labels Mar 20, 2026
@ocaisa ocaisa changed the title Add new patch to LAMMPS and make sure patches of CUDA version are consistent Add new patch to LAMMPS v22Jul2025 and make sure patches of CUDA version are consistent Mar 20, 2026
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ocaisa commented Mar 20, 2026

@boegelbot please test @ jsc-zen3-a100

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boegelbot commented Mar 20, 2026

@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=25593 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_25593 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 10065

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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boegelbot commented Mar 20, 2026

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (total: 2 hours 18 mins 15 secs) (2 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 590.48.01, Python 3.9.25
See https://gist.github.com/boegelbot/b957e4d1d676efdd6412ed14a35c5402 for a full test report.

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boegel approved these changes Apr 1, 2026
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lgtm

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laraPPr commented Apr 1, 2026

Test report by @laraPPr
SUCCESS
Build succeeded for 1 out of 1 (total: 22 mins 40 secs) (1 easyconfigs in total)
node4239.shinx.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.21
See https://gist.github.com/laraPPr/305eb2a677859508eeec9d78baf71f67 for a full test report.

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boegel commented Apr 1, 2026

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (total: 56 mins 18 secs) (1 easyconfigs in total)
node4209.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/bc7976281df81d025917a1f689641917 for a full test report.

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boegel commented Apr 1, 2026

Test report by @boegel
FAILED
Build succeeded for 0 out of 1 (total: 1 hour 1 min 51 secs) (1 easyconfigs in total)
node4306.litleo.os - Linux RHEL 9.6, x86_64, AMD EPYC 9454P 48-Core Processor (zen4), 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21
See https://gist.github.com/boegel/7c2d4f20beb709bd7672c204ba8deee1 for a full test report.

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laraPPr commented Apr 1, 2026 •
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Test report by @boegel FAILED Build succeeded for 0 out of 1 (total: 1 hour 1 min 51 secs) (1 easyconfigs in total) node4306.litleo.os - Linux RHEL 9.6, x86_64, AMD EPYC 9454P 48-Core Processor (zen4), 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21 See https://gist.github.com/boegel/7c2d4f20beb709bd7672c204ba8deee1 for a full test report.

@ocaisa This is why I was affraid of touching the CUDA configs.

The following tests FAILED:
	 50 - MPILoadBalancing (Failed)
	 58 - LibraryMPI (Failed)
Errors while running CTest

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laraPPr commented Apr 1, 2026

Was a problem on our side fixed. Report should be incomming.

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boegel commented Apr 1, 2026

Test report by @boegel FAILED Build succeeded for 0 out of 1 (total: 1 hour 1 min 51 secs) (1 easyconfigs in total) node4306.litleo.os - Linux RHEL 9.6, x86_64, AMD EPYC 9454P 48-Core Processor (zen4), 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21 See https://gist.github.com/boegel/7c2d4f20beb709bd7672c204ba8deee1 for a full test report.

@ocaisa This is why I was affraid of touching the CUDA configs.

The following tests FAILED:
	 50 - MPILoadBalancing (Failed)
	 58 - LibraryMPI (Failed)
Errors while running CTest

It's because of the Slurm environment variables (see also easybuilders/easybuild-framework#4434)

 50/571 Test  #50: MPILoadBalancing ................................***Failed    0.28 sec
--------------------------------------------------------------------------
There are not enough slots available in the system to satisfy the 4
slots that were requested by the application:

  /tmp/vsc40023/easybuild_build/LAMMPS/22Jul2025/foss-2024a-kokkos-CUDA-12.6.0/easybuild_obj/test_mpi_load_balancing

Either request fewer procs for your application, or make more slots
available for use.
...

I'll escape the Slurm environment and submit a new test report, no changes needed...

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laraPPr commented Apr 1, 2026

Test report by @laraPPr
SUCCESS
Build succeeded for 1 out of 1 (total: 56 mins 32 secs) (1 easyconfigs in total)
node4308.litleo.os - Linux RHEL 9.6 (Plow), x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21
See https://gist.github.com/laraPPr/9fb6265d46fe21a5e79f48b78bd2f930 for a full test report.

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boegel commented Apr 1, 2026

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (total: 2 hours 10 mins 47 secs) (1 easyconfigs in total)
node4306.litleo.os - Linux RHEL 9.6, x86_64, AMD EPYC 9454P 48-Core Processor (zen4), 1 x NVIDIA NVIDIA H100 NVL, 580.95.05, Python 3.9.21
See https://gist.github.com/boegel/d935a91e86a72f00d53217a5013c4d91 for a full test report.

@boegel boegel added this to the next release (5.2.2?) milestone Apr 1, 2026
@boegel boegel added bug fix and removed change labels Apr 1, 2026
@boegel boegel changed the title Add new patch to LAMMPS v22Jul2025 and make sure patches of CUDA version are consistent add patch to LAMMPS v22Jul2025 to fix failing test + make sure patches of CUDA version are consistent Apr 1, 2026
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boegel commented Apr 1, 2026

Going in, thanks @ocaisa!

@boegel boegel merged commit 8d60f22 into easybuilders:develop Apr 1, 2026
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