Skip to content

Conversation

@abussy
Copy link
Contributor

@abussy abussy commented Aug 8, 2023

When doing XAS_TDP calculations, atomic grids are distributed over the MPI ranks. When the number of ranks is much larger than the number of excited atoms, the grids are over distributed and the code crashes. This PR introduces an upper limit to how many ranks work on a single atomic grid and fixes the issue.

@abussy abussy merged commit 3c614b3 into cp2k:master Aug 8, 2023
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

Successfully merging this pull request may close these issues.

1 participant