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Use max 8 cores when building GROMACS for A64FX #129

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Use max 8 cores when building GROMACS for A64FX #129

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bedde01
use max 8 cores for GROMACS on a64fx
bedroge Nov 14, 2025
934178b
add easystack for testing purposes
bedroge Nov 14, 2025
bd92ff5
easystacks -> easyconfigs
bedroge Nov 14, 2025
e541327
reverse order
bedroge Nov 14, 2025
4c4d20f
try with EB 5.1.2
bedroge Nov 14, 2025
4d7b96f
Merge branch 'main' of github.com:EESSI/software-layer-scripts into g…
bedroge Nov 14, 2025
c60339f
try 2024.2
bedroge Nov 17, 2025
2085d1e
try standard 2024.1
bedroge Nov 17, 2025
897bd0d
apply existing GROMACS workaround to A64FX as well
bedroge Nov 17, 2025
abaca34
Try without the 8-core limit
bedroge Nov 17, 2025
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5 changes: 5 additions & 0 deletions easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,5 @@
easyconfigs:
- GROMACS-2024.1-foss-2023b.eb:
options:
# see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548
from-commit: 2a45a80a9b50adc8954150a1101c81e692598b98
1 change: 1 addition & 0 deletions eb_hooks.py
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Expand Up @@ -892,6 +892,7 @@ def pre_configure_hook_gromacs(self, *args, **kwargs):
if self.name == 'GROMACS':
cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR')
if (
(LooseVersion(self.version) <= LooseVersion('2024.1') and cpu_target == CPU_TARGET_A64FX) or
(LooseVersion(self.version) <= LooseVersion('2024.1') and cpu_target == CPU_TARGET_NEOVERSE_V1) or
(LooseVersion(self.version) <= LooseVersion('2024.4') and cpu_target == CPU_TARGET_NVIDIA_GRACE)
):
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