Optimize the GPU pairlist of the coordnum kernel - #955
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🟡 Changes recommended
Center-only pairlists can dereference a null buffer, and pairlist preparation failures are not handled.
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Pull request overview
Optimizes GPU coordNum pairlists using tile-based bit masks, reducing memory use and enabling empty-tile skipping.
Changes:
- Adds 32/64-lane tile pair masks.
- Refactors GPU pairlist allocation and ownership.
- Removes obsolete self-coordination debug code.
File summaries
| File | Description |
|---|---|
src/cuda/colvarcomp_coordnums_kernel.h |
Updates the GPU kernel interface for tile masks. |
src/cuda/colvarcomp_coordnums_kernel.cu |
Implements tile-mask generation and reuse. |
src/colvarcomp_coordnums.cpp |
Manages tile-pairlist allocation and ownership. |
Review details
- Files reviewed: 3/3 changed files
- Comments generated: 4
- Review effort level: Balanced
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center-only This commit also adopts some fixes proposed by Copilot AI.
giacomofiorin
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Sep 4, 2026
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This PR follows the same strategy described in #954 and changes the GPU pairlist of
coordnumfrom an array ofboolto an array of bit fields. This PR depends on #940 and #954.