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{2023.06}[2023b,grace,CUDA] GROMACS 2024.4 with CUDA 12.4.0 #999

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Merged
merged 3 commits into from
Apr 11, 2025
Merged

{2023.06}[2023b,grace,CUDA] GROMACS 2024.4 with CUDA 12.4.0 #999

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4ade001
{2023.06}[2023b,grace,CUDA] GROMACS 2024.4 with CUDA 12.4.0
truib Apr 4, 2025
f06d063
Merge branch '2023.06-software.eessi.io' of github-trz:EESSI/software…
truib Apr 8, 2025
95dd24a
avoid using SVE instructions for GROMACS 2024.4 on NVIDIA Grace/Hopper
truib Apr 8, 2025
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8 changes: 8 additions & 0 deletions ...stacks/software.eessi.io/2023.06/grace/accel/nvidia/eessi-2023.06-eb-4.9.4-2023b-CUDA.yml
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Expand Up @@ -15,3 +15,11 @@ easyconfigs:
# from-commit: de79ec74eb076e1aceda5e21235a73c05ed6764c
# use merge commit
from-commit: f3bd10b19f7caf4de3302bc7a73749341db9c7d8
- GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb:
options:
# see https://github.com/easybuilders/easybuild-easyconfigs/pull/21549
# commit below is the merge commit
from-commit: 12b53341343967ce5a402fe8190a3c85bce7d49b
# see https://github.com/easybuilders/easybuild-easyblocks/pull/3523
# commit below is last one before the merge commit
include-easyblocks-from-commit: 90495ed23d26b3d5fd8162bf5d7b4c073a0682fe
2 changes: 1 addition & 1 deletion eb_hooks.py
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Expand Up @@ -630,7 +630,7 @@ 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_NEOVERSE_V1:
if LooseVersion(self.version) <= LooseVersion('2024.1') and cpu_target == CPU_TARGET_NEOVERSE_V1 or LooseVersion(self.version) <= LooseVersion('2024.4') and CPU_TARGET_NVIDIA_GRACE:
self.cfg.update('configopts', '-DGMX_SIMD=ARM_NEON_ASIMD')
print_msg(
"Avoiding use of SVE instructions for GROMACS %s by using ARM_NEON_ASIMD as GMX_SIMD value",
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