{2026.06}[2026.1] GROMACS 2026.3 with CUDA 13.3.0

[bedroge]

No description provided.

[bedroge]

bot: build repo:eessi.io-2026.06-software instance:eessi-bot-rug for:arch=x86_64/amd/zen5,accel=nvidia/cc120

[eessi-bot-rug]

New job on instance eessi-bot-rug for repository eessi.io-2026.06-software
Building on: amd-zen5 and accelerator nvidia/cc120
Building for: x86_64/amd/zen5 and accelerator nvidia/cc120
Job dir: /scratch/hb-eessibot/SHARED/jobs/2026.09/pr_1658/31702815

date	job status	comment
Sep 17 18:44:42 UTC 2026	submitted	job id 31702815 awaits release by job manager
Sep 17 18:44:59 UTC 2026	released	job awaits launch by Slurm scheduler
Sep 17 18:53:04 UTC 2026	running	job 31702815 is running
Sep 17 19:33:47 UTC 2026	finished	😢 FAILURE (click triangle for details) Details ✅ job output file slurm-31702815.out ✅ no message matching FATAL: ❌ found message matching ERROR: ❌ found message matching FAILED: ❌ found message matching required modules missing: ❌ no message matching No missing installations ✅ found message matching .tar.* created! Artefacts eessi-2026.06-software-linux-x86_64-amd-zen5-accel-nvidia-cc120-17896735150.tar.zst size: 0 MiB (1009435 bytes) entries: 87 modules under 2026.06/software/linux/x86_64/amd/zen5/accel/nvidia/cc120/modules/all hwloc-CUDA/2.13.0-GCCcore-15.2.0-CUDA-13.3.0.lua UCX-CUDA/1.20.0-GCCcore-15.2.0-CUDA-13.3.0.lua software under 2026.06/software/linux/x86_64/amd/zen5/accel/nvidia/cc120/software hwloc-CUDA/2.13.0-GCCcore-15.2.0-CUDA-13.3.0 UCX-CUDA/1.20.0-GCCcore-15.2.0-CUDA-13.3.0 reprod directories under 2026.06/software/linux/x86_64/amd/zen5/accel/nvidia/cc120/reprod hwloc-CUDA/2.13.0-GCCcore-15.2.0-CUDA-13.3.0/20260917_185740UTC UCX-CUDA/1.20.0-GCCcore-15.2.0-CUDA-13.3.0/20260917_185659UTC other under 2026.06/software/linux/x86_64/amd/zen5/accel/nvidia/cc120 no other files in tarball
Sep 17 19:33:47 UTC 2026	test result	😢 FAILURE (click triangle for details) Reason EESSI test suite was not run, test step itself failed to execute. Details ✅ job output file slurm-31702815.out ❌ found message matching ERROR: ✅ no message matching [\s*FAILED\s*].*Ran .* test case

[bedroge]

Hmm, the sanity check is failing:

== FAILED: Installation ended unsuccessfully: Sanity check failed: no file found at 'bin/gmx_d' in 

That's probably due to https://github.com/easybuilders/easybuild-easyblocks/blob/develop/easybuild/easyblocks/g/gromacs.py#L751 and due to demoting CUDA to a build dependency, which is not loaded during the sanity check anymore in recent EB versions? How do we fix this? @ocaisa @boegel

[boegel]

Hmm, the sanity check is failing:

== FAILED: Installation ended unsuccessfully: Sanity check failed: no file found at 'bin/gmx_d' in 

That's probably due to https://github.com/easybuilders/easybuild-easyblocks/blob/develop/easybuild/easyblocks/g/gromacs.py#L751 and due to demoting CUDA to a build dependency, which is not loaded during the sanity check anymore in recent EB versions? How do we fix this? @ocaisa @boegel

Rather than checking that CUDA is loaded during the sanity check, we can check whether it's listed as a (build or runtime) dependency

[bedroge]

Rather than checking that CUDA is loaded during the sanity check, we can check whether it's listed as a (build or runtime) dependency

Done in easybuilders/easybuild-easyblocks#4234. Let's give it a try.

[bedroge]

bot: build repo:eessi.io-2026.06-software instance:eessi-bot-rug for:arch=x86_64/amd/zen5,accel=nvidia/cc120

[eessi-bot-rug]

New job on instance eessi-bot-rug for repository eessi.io-2026.06-software
Building on: amd-zen5 and accelerator nvidia/cc120
Building for: x86_64/amd/zen5 and accelerator nvidia/cc120
Job dir: /scratch/hb-eessibot/SHARED/jobs/2026.09/pr_1658/31818232

date	job status	comment
Sep 21 13:01:54 UTC 2026	submitted	job id 31818232 awaits release by job manager
Sep 21 13:02:33 UTC 2026	released	job awaits launch by Slurm scheduler
Sep 21 13:04:38 UTC 2026	running	job 31818232 is running
Sep 21 13:41:17 UTC 2026	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file slurm-31818232.out ✅ no message matching FATAL: ✅ no message matching ERROR: ✅ no message matching FAILED: ✅ no message matching required modules missing: ✅ found message(s) matching No missing installations ✅ found message matching .tar.* created! Artefacts eessi-2026.06-software-linux-x86_64-amd-zen5-accel-nvidia-cc120-17899980050.tar.zst size: 33 MiB (35160463 bytes) entries: 889 modules under 2026.06/software/linux/x86_64/amd/zen5/accel/nvidia/cc120/modules/all GROMACS/2026.3-foss-2026.1-CUDA-13.3.0.lua hwloc-CUDA/2.13.0-GCCcore-15.2.0-CUDA-13.3.0.lua UCX-CUDA/1.20.0-GCCcore-15.2.0-CUDA-13.3.0.lua software under 2026.06/software/linux/x86_64/amd/zen5/accel/nvidia/cc120/software GROMACS/2026.3-foss-2026.1-CUDA-13.3.0 hwloc-CUDA/2.13.0-GCCcore-15.2.0-CUDA-13.3.0 UCX-CUDA/1.20.0-GCCcore-15.2.0-CUDA-13.3.0 reprod directories under 2026.06/software/linux/x86_64/amd/zen5/accel/nvidia/cc120/reprod GROMACS/2026.3-foss-2026.1-CUDA-13.3.0/20260921_133949UTC hwloc-CUDA/2.13.0-GCCcore-15.2.0-CUDA-13.3.0/20260921_130840UTC UCX-CUDA/1.20.0-GCCcore-15.2.0-CUDA-13.3.0/20260921_130806UTC other under 2026.06/software/linux/x86_64/amd/zen5/accel/nvidia/cc120 no other files in tarball
Sep 21 13:41:17 UTC 2026	test result	😢 FAILURE (click triangle for details) Reason EESSI test suite was not run, test step itself failed to execute. Details ✅ job output file slurm-31818232.out ❌ found message matching ERROR: ✅ no message matching [\s*FAILED\s*].*Ran .* test case