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

Check binding of threads and processes for GROMACS #57

Open
casparvl opened this issue Jun 15, 2023 · 0 comments
Open

Check binding of threads and processes for GROMACS #57

casparvl opened this issue Jun 15, 2023 · 0 comments

Comments

@casparvl
Copy link
Collaborator

Currently, we don't set any binding options explicitly for the GROMACS test. This may or may not result in 'sensible' binding. We should check how we can make sure that it binds in a reasonable way. Also, we should check that it launches correct amounts of tasks on hyperthreading nodes (1 per physical core, not 1 per thread).

For binding, we'd want processes to be bound to physical cores for pure MPI (i.e. CPU runs of GROMACS). For GPU runs (essentially hybrid OpenMP+MPI) we should bind at least the tasks to 1-xth of the nodes CPU cores (if there are x GPUs in the node). Even better would be to also add thread binding to this.

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