Update LAMMPS easyblock: v2025 fix + extra tests#3894
Update LAMMPS easyblock: v2025 fix + extra tests#3894laraPPr merged 15 commits intoeasybuilders:developfrom
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The Python interface was updated in the latest LAMMPS release. `l.finalize()` causes a crash. We can safely remove it, assuming that `mpi4py` is used as dependency.
Add some example scripts to test running LAMMPS with accelerated styles: KOKKOS, GPU, INTEL, OPENMP See easybuilders#3785
Kokkos serial backend can also be built next to OpenMP/CUDA backend. This avoids performance-related warnings when using Kokkos with a single thread.
Co-authored-by: laraPPr <lara@edba.be> Closes easybuilders#3785 Supersedes easybuilders#3789
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If we build with `--module-only`, the `sanity_check_step` method does not have access to the `configopts` (or other variables) that were defined in `configure_step`. Hence there is no simple way to check if the INTEL package was installed.
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@lorisercole is this pr #3789 now covered in this one because than I close mine? |
Yes |
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Ok I'm gonna start testing this one. |
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Now it should be ready to work with easybuilders/easybuild-easyconfigs#23719 |
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With the mace builds some are failing LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb its probably because it is build without openmp support. but I'm not sure. |
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Not sure about the mace builds, I thought they were already broken. But I'll check if I can do something |
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Test report by @laraPPr Overview of tested easyconfigs (in order)
Build succeeded for 0 out of 1 (1 easyconfigs in total) |
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For the CUDA builds the new tests that you added seem to have some problems. |
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Test report by @laraPPr Overview of tested easyconfigs (in order)
Build succeeded for 0 out of 1 (1 easyconfigs in total) |
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Test report by @laraPPr Overview of tested easyconfigs (in order)
Build succeeded for 0 out of 1 (1 easyconfigs in total) |
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For versions >= For older versions, I've just added a condition, so that we won't need to update all these old easyconfigs. |
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Ok great. I will tests more tomorrow. |
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Test report by @laraPPr Overview of tested easyconfigs (in order)
Build succeeded for 1 out of 1 (1 easyconfigs in total) |
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@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb" |
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@boegelbot please test @ jsc-zen3 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb LAMMPS-23Jun2022-foss-2021a-kokkos.eb LAMMPS-23Jun2022-foss-2021b-kokkos.eb LAMMPS-23Jun2022-foss-2022a-kokkos.eb" |
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@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de PR test command '
Test results coming soon (I hope)... Details- notification for comment with ID 3582219535 processed Message to humans: this is just bookkeeping information for me, |
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Test report by @boegelbot Overview of tested easyconfigs (in order)
Build succeeded for 4 out of 4 (total: 1 hour 3 mins 21 secs) (4 easyconfigs in total) |
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@lorisercole Can you help me test this easyconfig, |
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@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb LAMMPS-2Aug2023_update2-foss-2024a-kokkos-CUDA-12.6.0.eb LAMMPS-23Jun2022-foss-2021a-kokkos-CUDA-11.3.1.eb LAMMPS-23Jun2022-foss-2021b-kokkos-CUDA-11.4.1.eb LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb" |
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@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de PR test command '
Test results coming soon (I hope)... Details- notification for comment with ID 3585245302 processed Message to humans: this is just bookkeeping information for me, |
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Test report by @laraPPr Overview of tested easyconfigs (in order)
Build succeeded for 3 out of 3 (3 easyconfigs in total) |
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Test report by @boegelbot Overview of tested easyconfigs (in order)
Build succeeded for 2 out of 6 (total: 3 hours 10 mins 29 secs) (5 easyconfigs in total) |
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@boegelbot please test @ jsc-zen3-a100 EB_ARGS="LAMMPS-28Oct2024-foss-2023a-kokkos-mace-CUDA-12.1.1.eb" The mace build should not fail on the GPU sanity check so let's try again. The other two I'm gonna leave as is since is missing NCCL-2.10.3-GCCcore-11.2.0-CUDA-11.4.1.eb and 2021 will be archived soon. |
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@laraPPr: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de PR test command '
Test results coming soon (I hope)... Details- notification for comment with ID 3586267849 processed Message to humans: this is just bookkeeping information for me, |
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Test report by @boegelbot Overview of tested easyconfigs (in order)
Build succeeded for 0 out of 1 (total: 1 hour 10 mins 18 secs) (1 easyconfigs in total) |
This error with the |
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OK thanks Loris than I think this one is ready to merge |
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Going in, thanks @lorisercole! |
A few improvements to the LAMMPS Easyblock.
Sanity checks & tests
fix to execute sanity-check Python run on LAMMPS v2025+.
mpi4pyto be installed:{chem}[foss/2024a] LAMMPS v29Aug2024 + v22Jul2025 w/ kokkos, CUDA 12.6.0 + unit tests easybuild-easyconfigs#23719
Add test runs for accelerator packages (KOKKOS, GPU, INTEL, OPENMP)
Run LAMMPS test runs on multiple cores (<=4) if possible
Enable LAMMPS unit tests (for version >=
29Aug2024_version2)29Aug2024_version2{chem}[foss/2024a] LAMMPS v29Aug2024 + v22Jul2025 w/ kokkos, CUDA 12.6.0 + unit tests easybuild-easyconfigs#23719
other fixes
Closes #3785
Supersedes #3789