Boltz Error in ChimeraX on Ubuntu 24 LTS (GPU Workstation)

[neha@…]

Dear Team,

I hope you are doing well.

I am writing to report an issue with running Boltz within ChimeraX on my Ubuntu 24 LTS GPU workstation.

Until yesterday, Boltz was functioning correctly and I was able to successfully predict protein–ligand binding affinities. However, starting today, the workflow has begun failing with an error (line 125) during execution.

I have tried the following troubleshooting steps:

- Reinstalled ChimeraX and tested both the daily build and version 1.12
- Verified GPU functionality (other tools such as OpenFold are running without issues)

Current behavior:

- Boltz successfully predicts ligand-only structures
- Boltz successfully predicts protein-only structures
- However, it fails when attempting protein–ligand complex predictions. I tried using command line but didn't work.

This suggests the issue may be specific to the combined workflow rather than general installation or GPU configuration.

Could you please advise on:

1. Possible causes for this error (especially related to recent updates or dependencies)?
2. Any logs or debug steps I should provide?
3. Recommended fixes or configuration changes?

I would be happy to share error logs or system details if needed.

Thank you for your support.

Best regards,
Neha Gandhi

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