Update LAMMPS easyblock: v2025 fix + extra tests #3894
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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
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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 <[email protected]> Closes easybuilders#3785 Supersedes easybuilders#3789
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| # https://lammps.sandia.gov/doc/Build_extras.html | ||
| # KOKKOS | ||
| # detect the CPU and GPU architecture (used for Intel and Kokkos packages belos) |
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| # detect the CPU and GPU architecture (used for Intel and Kokkos packages belos) | |
| # detect the CPU and GPU architecture (used for Intel and Kokkos packages below) |
| os.path.join(self.installdir, "examples", "msst", "in.msst") | ||
| ) | ||
| if self.cfg['kokkos']: # KOKKOS package | ||
| if self.cuda: # NOTE: requires a GPU to run |
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This is a difficult requirement to meet, we should be able to support a cross-compilation. In EESSI, for example, this is going to cause problems as we must cross-compile for a lot of architectures. You could make it conditional on the nvidia-smi command running successfully?
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See for example
easybuild-easyblocks/easybuild/easyblocks/t/tensorflow.py
Lines 1048 to 1054 in 6a0f356
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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 v22Jul2025 w/ kokkos, 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 v22Jul2025 w/ kokkos, kokkos CUDA 12.6.0 + unit tests easybuild-easyconfigs#23719
other fixes
Closes #3785
Supersedes #3789