From 4ade00100bcf2ee3bd61689449ca14388b99feb9 Mon Sep 17 00:00:00 2001 From: Thomas Roeblitz Date: Fri, 4 Apr 2025 15:50:37 +0200 Subject: [PATCH 1/2] {2023.06}[2023b,grace,CUDA] GROMACS 2024.4 with CUDA 12.4.0 --- .../accel/nvidia/eessi-2023.06-eb-4.9.4-2023b-CUDA.yml | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/grace/accel/nvidia/eessi-2023.06-eb-4.9.4-2023b-CUDA.yml b/easystacks/software.eessi.io/2023.06/grace/accel/nvidia/eessi-2023.06-eb-4.9.4-2023b-CUDA.yml index a98f14f776..46d93587af 100644 --- a/easystacks/software.eessi.io/2023.06/grace/accel/nvidia/eessi-2023.06-eb-4.9.4-2023b-CUDA.yml +++ b/easystacks/software.eessi.io/2023.06/grace/accel/nvidia/eessi-2023.06-eb-4.9.4-2023b-CUDA.yml @@ -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 From 95dd24ab22ff151fad95e6527dd09e23553679da Mon Sep 17 00:00:00 2001 From: Thomas Roeblitz Date: Tue, 8 Apr 2025 13:14:04 +0200 Subject: [PATCH 2/2] avoid using SVE instructions for GROMACS 2024.4 on NVIDIA Grace/Hopper --- eb_hooks.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/eb_hooks.py b/eb_hooks.py index 2a6315fe14..c5a2b7babc 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -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",