Running on Apple Silicon GPU with Metal Performance Shader

[fnachon]

Hi,

I made some minor code updates to make it run on the GPU of Macs. It works sufficiently well on my MacBookPro with M1 Max (64 Go).

[viralogic]

I can also verify that is working well for me as well on my MacBook Pro M3. Think it would be great to get this merged into the main Boltz project. Thanks @fnachon for this work!

[RicardoRH96]

This is really cool! What's the average runtime?

[tomgoddard]

Here are some timings of Boltz with Mac ARM GPUs compared to Windows and Linux Nvidia GPU.

https://www.rbvi.ucsf.edu/chimerax/data/boltz-apr2025/boltz_help.html#runtimes

Macs with more GPU cores like the M2 Ultra shown on that web page speed things up. Mac's with 16 GB of memory can only predict small structures (~350 residues). While the fixes in this issue are probably helpful, the Boltz 0.4.1 release runs fine on Mac if you set environment variable PYTORCH_ENABLE_MPS_FALLBACK=1 and use boltz predict option --accelerator gpu. That is what was done for the timings shown in the above web page.

[fnachon]

HI, I updated my fork to boltz-2. Running ok, except for a few minor issues.