Alphafold docker files for ARM64?

[epkumpu]

Hi!

Is there any prospect of getting dockerfiles for alphafold3 (and 2) into dockerhub that are built for ARM64 architecture? Cluster migration to GH200 caused some interesting issues for my alphapulldown use...

Cheers,
EP

[DimaMolod]

Hi @epkumpu

Thanks for the suggestion! We currently don’t have access to ARM64/GH200 hardware, so we can’t build and validate these images ourselves.

For AF3, the existing Dockerfile should be a reasonable starting point because its CUDA base image and current dependencies support ARM64. It should be built natively on the GH200 using --platform linux/arm64 e.g.

docker build \ --platform linux/arm64 \ -f docker/alphafold3.dockerfile \ -t alphafold3-arm64 .

AF2 will likely require more work. Its Dockerfile currently downloads the linux-64 Micromamba build, which would need to use linux-aarch64 on ARM64. Any dependencies without ARM64 Conda packages, particularly HH-suite or Kalign, may need to be compiled from source.

We recommend testing that JAX detects the GPU, feature generation completes, and small AF2-multimer and AF3 predictions run successfully. For AF2, relaxation should also be tested if you use it.

If you can provide the Dockerfile changes and confirm that the images work on your cluster, we’d be happy to publish the ARM64 images on Docker Hub.

Cheers,
Dima