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avoiding SVE instructions for GROMACS <= 2024.1 on Neoverse V1 #557

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boegel opened this issue May 1, 2024 · 1 comment
Open

avoiding SVE instructions for GROMACS <= 2024.1 on Neoverse V1 #557

boegel opened this issue May 1, 2024 · 1 comment
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2023.06-software.eessi.io 2023.06 version of software.eessi.io

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@boegel
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boegel commented May 1, 2024

We're configuring GROMACS <= 2024.1 with -DGMX_SIMD=ARM_NEON_ASIMD when building for aarch64/neoverse_v1 (done in EasyBuild hooks via #499), based on feedback received from the GROMACS developers after reporting test failures, see https://gitlab.com/gromacs/gromacs/-/issues/5057

Apparently the test failures are genuine and indicate a bug in the SVE support in GROMACS, which we circumvent by disabling those SVE-specific optimizations.
@boegel boegel added the 2023.06-software.eessi.io 2023.06 version of software.eessi.io label May 1, 2024
@mabraham
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A fix for GROMACS is available for testing at https://gitlab.com/gromacs/gromacs/-/merge_requests/4299

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