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print message to inform that GPU package (instead of Kokkos) is used for LAMMPS #2906

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merged 2 commits into from Mar 30, 2023

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xwuupb
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@xwuupb xwuupb commented Mar 16, 2023

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@boegel boegel added this to the 4.x milestone Mar 28, 2023
@boegel boegel requested a review from ocaisa March 28, 2023 19:48
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I made some tiny changes to make both the GPU package and Kokkos package branches consistent

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xwuupb commented Mar 30, 2023

thanks @ocaisa !
I will also PR the LAMMPS easyconfig files for the GPU package later, because currently only the KOKKOS-* variants are available for LAMMPS easyconfig files and my preliminary benchmarks show that the GPU-CUDA build provides much higher performance than the KOKKOS-* variants.

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ocaisa commented Mar 30, 2023

We did a good few studies when preparing http://www.hpc-carpentry.org/tuning_lammps/ and found the only major differences to be when the GPU package uses single precision (IIRC). I agree the other variants should be added, as which is better I believe depends on your use case (and Kokkos should improve the more recent the LAMMPS version).

Thanks for the PR, and for agreeing to create the easyconfig PRs!

@ocaisa ocaisa merged commit 6ea9854 into easybuilders:develop Mar 30, 2023
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@boegel boegel modified the milestones: 4.x, next release (4.7.2?) Apr 12, 2023
@boegel boegel changed the title inform users that gpu package (instead of kokkos) is used for LAMMPS inform users that GPU package (instead of Kokkos) is used for LAMMPS Apr 12, 2023
@boegel boegel changed the title inform users that GPU package (instead of Kokkos) is used for LAMMPS print message to inform that GPU package (instead of Kokkos) is used for LAMMPS Apr 12, 2023
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3 participants