Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Can people put the hardware requirement for running DiffDock? #265

Open
starwingc opened this issue Nov 15, 2024 · 1 comment
Open

Can people put the hardware requirement for running DiffDock? #265

starwingc opened this issue Nov 15, 2024 · 1 comment

Comments

@starwingc
Copy link

Hi,

I reacently try to create a new env for newest version, however, compared to the previous 1.0 and 1.1 version, it take forever for my first inferece to run. I run two diffdock on two difference gpu machine, but after ~20 mins I suspect there's something run with my installation, however I think mine is fine.
Do I need to calculate the variable SO2 and SO3 each time? Can I import the data somewhere so I don't have suffered such a pain and I can check my installation faster?

@starwingc
Copy link
Author

updated, I have this error:

(diffdock-gpu) [tur54445@g001 DiffDock]$ python inference.py
/gpfs/work/tur54445/git/DiffDock/utils/so3.py:59: RuntimeWarning: invalid value encountered in sqrt
  _exp_score_norms = np.sqrt(np.sum(_score_norms**2 * _pdf_vals, axis=1) / np.sum(_pdf_vals, axis=1) / np.pi)

after I run the

python inference.py

However, it definitely didn't occur for the 1.1 version, I am confused.

@starwingc starwingc changed the title Take forever for the first inference to run Can people put the hardware requirement for running DiffDock? Nov 18, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant