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enhance GROMACS easyblock to add support for optarch X86-64-V? notation #3981

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enhance GROMACS easyblock to add support for optarch X86-64-V? notation #3981

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189e650
support 'X86-64-V?' style Microarchitecture levels in optarch
ostueker Oct 31, 2025
a47a652
EB_GROMACS: fix linter
ostueker Oct 31, 2025
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6 changes: 3 additions & 3 deletions easybuild/easyblocks/g/gromacs.py
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Expand Up @@ -117,13 +117,13 @@ def get_gromacs_arch(self):
# http://manual.gromacs.org/documentation/2018/install-guide/index.html#simd-support
if 'MIC-AVX512' in optarch and LooseVersion(self.version) >= LooseVersion('2016'):
res = 'AVX_512_KNL'
elif 'AVX512' in optarch and LooseVersion(self.version) >= LooseVersion('2016'):
elif ('AVX512' in optarch or 'X86-64-V4' in optarch) and LooseVersion(self.version) >= LooseVersion('2016'):
res = 'AVX_512'
elif 'AVX2' in optarch and LooseVersion(self.version) >= LooseVersion('5.0'):
elif ('AVX2' in optarch or 'X86-64-V3' in optarch) and LooseVersion(self.version) >= LooseVersion('5.0'):
res = 'AVX2_256'
elif 'AVX' in optarch:
res = 'AVX_256'
elif 'SSE3' in optarch or 'SSE2' in optarch or 'MARCH=NOCONA' in optarch:
elif 'SSE3' in optarch or 'SSE2' in optarch or 'MARCH=NOCONA' in optarch or 'X86-64-V2' in optarch:
# Gromacs doesn't have any GMX_SIMD=SSE3 but only SSE2 and SSE4.1 [1].
# According to [2] the performance difference between SSE2 and SSE4.1 is minor on x86
# and SSE4.1 is not supported by AMD Magny-Cours[1].
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