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fix(distributed): leave neighbor-list arrays out of atom migration - #254
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laserkelvin merged 3 commits intoNov 14, 2026
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apply_migration resharded every per-atom field, including the neighbor matrix a NeighborListHook had written into the owned batch. Each rank sizes that matrix's width on its own, so ranks that had grown max_neighbors differently sent rows of different widths in one all_to_all and every rank stalled. The arrays are rebuilt after the move and the scatter path already skips them, so migration now skips them too. Signed-off-by: Dallas Foster <dallasf@nvidia.com>
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[Medium impact] The PR appears safe to merge. SummaryAtom migration now skips temporary neighbor arrays, matching the scatter path.
Reviews (3) · Last reviewed commit: "Merge branch 'main' into dallasf/fix-mig..." · Reviewed by Greptile |
laserkelvin
approved these changes
Nov 10, 2026
Signed-off-by: Moritz R Schäfer <mschafer@nvidia.com>
M-R-Schaefer
approved these changes
Nov 11, 2026
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/ok to test a18d81a |
Signed-off-by: Kelvin Lee <kinlongkelvi@nvidia.com>
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/ok to test b131140 |
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ALCHEMI Toolkit Pull Request
Description
apply_migrationresharded every per-atom field, including the neighbor matrix aNeighborListHookwrote. Each rank sizes that width on its own, so ranks that had grownmax_neighborsdifferently sent rows of different widths in one all_to_all and every rank stalled.Type of Change
Related Issues
None.
Changes Made
test/distributed/test_strategy.py.Testing
Rebased on current
main.make pytest(Python 3.12, extrasmace aimnet ase pymatgen) gave 9254 passed, 122 skipped, 0 failed on the precedingmain(cf391676). After rebasing onto36a7fc85,make lintpasses andtest/distributed/test_strategy.pygives 11 passed.make pytest)make lint)Checklist
Additional Notes
Found while validating domain-decomposed runs; independent of other open work.
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