Skip to content

Fix the OOM problem introduced by low ke_cutoff#804

Open
henryw7 wants to merge 4 commits into
pyscf:masterfrom
bytedance:multigrid_fock_oom
Open

Fix the OOM problem introduced by low ke_cutoff#804
henryw7 wants to merge 4 commits into
pyscf:masterfrom
bytedance:multigrid_fock_oom

Conversation

@henryw7

@henryw7 henryw7 commented Jun 25, 2026

Copy link
Copy Markdown
Collaborator

When ke_cutoff is low, all shells with high ke will be placed into the same bucket (task), and that particular bucket requires a large amount of GPU memory for the Fock matrix in diff_image space.

@sunqm

sunqm commented Jun 26, 2026

Copy link
Copy Markdown
Collaborator

Please add a test for the limited memory case

with lib.temporary_env(multgrid_v2, get_avail_mem=(lambda **kw: 1000000)):
    ...

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.

2 participants