From 2b2d5d70864741419023bbbc1776f9f9be984b07 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Thu, 28 Aug 2025 16:59:27 +0200 Subject: [PATCH 1/2] Rebuild GROMACS for cuda sanity check --- ...828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml | 8 ++++++++ 1 file changed, 8 insertions(+) create mode 100644 easystacks/software.eessi.io/2023.06/accel/nvidia/rebuilds/20250828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml diff --git a/easystacks/software.eessi.io/2023.06/accel/nvidia/rebuilds/20250828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml b/easystacks/software.eessi.io/2023.06/accel/nvidia/rebuilds/20250828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml new file mode 100644 index 0000000000..a8a1b19cc7 --- /dev/null +++ b/easystacks/software.eessi.io/2023.06/accel/nvidia/rebuilds/20250828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml @@ -0,0 +1,8 @@ +# We'll rebuild all CUDA software, for various reasons +# 1. We now have a proper CUDA sanity check, and if anything was 'wrong' with our current CUDA installs, we'd like +# to know about it +# 2. The PR implementing a CI to check for differences between officially supported CUDA Compute Capabilities shows +# that there are a lot of missing installations https://github.com/EESSI/software-layer/pull/1087 . A rebuild PR like +# this will have the convenient side effect of filling all those holes +easyconfigs: + - GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb From 63ac507404c35af186d935e6c80062e04a519c65 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Thu, 28 Aug 2025 21:22:33 +0200 Subject: [PATCH 2/2] Accept missing PTX for GROMACS --- ...0250828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/easystacks/software.eessi.io/2023.06/accel/nvidia/rebuilds/20250828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml b/easystacks/software.eessi.io/2023.06/accel/nvidia/rebuilds/20250828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml index a8a1b19cc7..f96f1e8eac 100644 --- a/easystacks/software.eessi.io/2023.06/accel/nvidia/rebuilds/20250828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml +++ b/easystacks/software.eessi.io/2023.06/accel/nvidia/rebuilds/20250828-eb-5.1.1-rebuild-GROMACS-for-cuda-sanity-check.yml @@ -5,4 +5,6 @@ # that there are a lot of missing installations https://github.com/EESSI/software-layer/pull/1087 . A rebuild PR like # this will have the convenient side effect of filling all those holes easyconfigs: - - GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb + - GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb: + options: + cuda-sanity-check-accept-missing-ptx: True