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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[Eric Pettersen]

Reported by Neha Gandhi

[Tom Goddard]

You say on the ChimeraX mailing list that you fixed it by reinstalling Boltz from ChimeraX.

In the future use the Report Bug button in ChimeraX when an error occurs. That will provide much more info (operating system, ChimeraX version, error traceback, command log) than what you provided in this bug report. Without that extra info I have no idea about the cause of your error. You can also use ChimeraX menu Help / Report a Bug after an error occurs.