Add standalone native MACE inference path (`gpumd_mace`) with offline `.pt`→`.mace` conversion by Copilot · Pull Request #3 · zhyan0603/GPUMD

Copilot · 2026-04-07T09:31:00Z

Re-audit current neighbor overflow path and previous dedup change in src/force/neighbor.cu
Correct dedup activation condition for periodic wrapped-cell aliasing (cover bin counts that still alias)
Add detailed overflow diagnostics (N/MN/rc/PBC/bins/dedup/max-NN/full-count) to pinpoint real runtime cause
Re-check all touched logic end-to-end to ensure debug output is informative and no behavior regressions are introduced
Final polish: reduce repeated overflow atomics, tighten N1/N2 input validation, and clarify aliasing comment example
Re-run build validation and provide step-by-step reasoning for the final root cause and fix

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d26b5c7f-342f-4912-bbdc-748fcabc1c12 Co-authored-by: zhyan0603 <[email protected]>

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d58a5763-2c69-4556-9e93-020dc27524b9 Co-authored-by: zhyan0603 <[email protected]>

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/cffcaf90-e786-4c67-9bfc-c137866a857e Co-authored-by: zhyan0603 <[email protected]>

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/2c30c573-44ee-4a5e-82fd-8f2cf82d095a Co-authored-by: zhyan0603 <[email protected]>

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/55dfaedf-406a-439b-a114-3205fa5b14f9 Co-authored-by: zhyan0603 <[email protected]>

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/88601893-e60a-4fce-a8f1-3a17af754198 Co-authored-by: zhyan0603 <[email protected]>

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/4301eaa6-a8de-4831-a87b-a740069462be Co-authored-by: zhyan0603 <[email protected]>

…models Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/6fee83aa-d4a0-4b34-945d-2b0ecdc21a7a Co-authored-by: zhyan0603 <[email protected]>

…ty constant Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/6fee83aa-d4a0-4b34-945d-2b0ecdc21a7a Co-authored-by: zhyan0603 <[email protected]>

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/6fee83aa-d4a0-4b34-945d-2b0ecdc21a7a Co-authored-by: zhyan0603 <[email protected]>

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/587f6079-a111-4b8e-afa3-bb2018d67dd5 Co-authored-by: zhyan0603 <[email protected]>

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d687db9a-5cb2-4b8f-acd0-86efc2f04624 Co-authored-by: zhyan0603 <[email protected]>

Copilot AI and others added 5 commits April 7, 2026 09:18

Add standalone native MACE scaffolding, loader, kernels, and converter

bd36322

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d26b5c7f-342f-4912-bbdc-748fcabc1c12 Co-authored-by: zhyan0603 <[email protected]>

Address validation comments in MACE kernel placeholders

3e35a9e

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d26b5c7f-342f-4912-bbdc-748fcabc1c12 Co-authored-by: zhyan0603 <[email protected]>

Refine placeholder kernels and converter output messaging

7ce15f3

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d26b5c7f-342f-4912-bbdc-748fcabc1c12 Co-authored-by: zhyan0603 <[email protected]>

Polish naming and loader error handling for MACE additions

ce704a6

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d26b5c7f-342f-4912-bbdc-748fcabc1c12 Co-authored-by: zhyan0603 <[email protected]>

Replace MACE kernel magic numbers with named constants

48f893d

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d26b5c7f-342f-4912-bbdc-748fcabc1c12 Co-authored-by: zhyan0603 <[email protected]>

Copilot AI assigned Copilot and zhyan0603 Apr 7, 2026

Copilot created this pull request from a session on behalf of zhyan0603 April 7, 2026 09:31 View session

Copilot started work on behalf of zhyan0603 April 7, 2026 10:18 View session

Copilot AI and others added 4 commits April 7, 2026 10:21

Add gpumd_mace make targets and harden MACE converter loading

babd134

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d58a5763-2c69-4556-9e93-020dc27524b9 Co-authored-by: zhyan0603 <[email protected]>

Use Optional type hint for broader Python compatibility in converter

7d7b09f

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d58a5763-2c69-4556-9e93-020dc27524b9 Co-authored-by: zhyan0603 <[email protected]>

Apply final converter naming and typing review fixes

a66b640

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d58a5763-2c69-4556-9e93-020dc27524b9 Co-authored-by: zhyan0603 <[email protected]>

Fix cutoff fallback and converter robustness issues

4cef633

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d58a5763-2c69-4556-9e93-020dc27524b9 Co-authored-by: zhyan0603 <[email protected]>

Copilot AI requested a review from zhyan0603 April 7, 2026 10:28

Copilot finished work on behalf of zhyan0603 April 7, 2026 10:28

Copilot started work on behalf of zhyan0603 April 7, 2026 10:32 View session

Copilot AI and others added 3 commits April 7, 2026 10:34

Compile gpumd_mace entry as CUDA source to fix build errors

085a5e2

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/cffcaf90-e786-4c67-9bfc-c137866a857e Co-authored-by: zhyan0603 <[email protected]>

Polish clean rules and converter docstring wording

69b43b0

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/cffcaf90-e786-4c67-9bfc-c137866a857e Co-authored-by: zhyan0603 <[email protected]>

Fix converter docstring grammar

29ba78d

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/cffcaf90-e786-4c67-9bfc-c137866a857e Co-authored-by: zhyan0603 <[email protected]>

Copilot finished work on behalf of zhyan0603 April 7, 2026 10:37

Copilot started work on behalf of zhyan0603 April 7, 2026 10:41 View session

Make GPU_Vector copy_to_host const-correct for MACE build

7aacee1

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/2c30c573-44ee-4a5e-82fd-8f2cf82d095a Co-authored-by: zhyan0603 <[email protected]>

Copilot finished work on behalf of zhyan0603 April 7, 2026 10:44

Copilot started work on behalf of zhyan0603 April 7, 2026 11:00 View session

Copilot AI and others added 2 commits April 7, 2026 11:03

Support MACE potential parsing and model.xyz type inference fallback

c8f6c6d

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/55dfaedf-406a-439b-a114-3205fa5b14f9 Co-authored-by: zhyan0603 <[email protected]>

Fix read_xyz error message grammar from review feedback

bae1559

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/55dfaedf-406a-439b-a114-3205fa5b14f9 Co-authored-by: zhyan0603 <[email protected]>

Copilot finished work on behalf of zhyan0603 April 7, 2026 11:06

Copilot started work on behalf of zhyan0603 April 7, 2026 11:12 View session

Copilot AI and others added 2 commits April 7, 2026 11:15

Fix binary .mace header stoi crash and add converter text dump option

7b55f4e

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/88601893-e60a-4fce-a8f1-3a17af754198 Co-authored-by: zhyan0603 <[email protected]>

Refine MACE parsing warning and converter diagnostics

5316547

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/88601893-e60a-4fce-a8f1-3a17af754198 Co-authored-by: zhyan0603 <[email protected]>

Copilot AI and others added 2 commits April 7, 2026 11:17

Fix signed/unsigned comparison in inferred species loop

917c3aa

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/88601893-e60a-4fce-a8f1-3a17af754198 Co-authored-by: zhyan0603 <[email protected]>

Align inferred species loop index types in read_xyz

1f530ed

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/88601893-e60a-4fce-a8f1-3a17af754198 Co-authored-by: zhyan0603 <[email protected]>

Copilot finished work on behalf of zhyan0603 April 7, 2026 11:19

Copilot started work on behalf of zhyan0603 April 8, 2026 01:43 View session

Guard neighbor list writes and fail fast on overflow

018f6eb

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/4301eaa6-a8de-4831-a87b-a740069462be Co-authored-by: zhyan0603 <[email protected]>

Copilot finished work on behalf of zhyan0603 April 8, 2026 01:47

Copilot started work on behalf of zhyan0603 April 8, 2026 02:49 View session

Copilot AI and others added 4 commits April 8, 2026 02:51

Raise MACE neighbor capacity floor to reduce overflow with unchanged …

ea9d4f8

…models Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/6fee83aa-d4a0-4b34-945d-2b0ecdc21a7a Co-authored-by: zhyan0603 <[email protected]>

Address validation feedback on overflow flag race and neighbor-capaci…

64643fb

…ty constant Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/6fee83aa-d4a0-4b34-945d-2b0ecdc21a7a Co-authored-by: zhyan0603 <[email protected]>

Align MACE converter neighbor default with runtime floor

f4ecc0c

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/6fee83aa-d4a0-4b34-945d-2b0ecdc21a7a Co-authored-by: zhyan0603 <[email protected]>

Polish overflow flag op and document MACE neighbor defaults

4a6b567

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/6fee83aa-d4a0-4b34-945d-2b0ecdc21a7a Co-authored-by: zhyan0603 <[email protected]>

Copilot finished work on behalf of zhyan0603 April 8, 2026 02:56

Copilot started work on behalf of zhyan0603 April 8, 2026 03:01 View session

Copilot AI and others added 4 commits April 8, 2026 03:03

Deduplicate periodic alias neighbors in ON1 list build

74d7ecc

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/587f6079-a111-4b8e-afa3-bb2018d67dd5 Co-authored-by: zhyan0603 <[email protected]>

Document and name ON1 periodic alias dedup threshold

b45731b

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/587f6079-a111-4b8e-afa3-bb2018d67dd5 Co-authored-by: zhyan0603 <[email protected]>

Rename neighbor dedup flag for clarity

0f1aca9

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/587f6079-a111-4b8e-afa3-bb2018d67dd5 Co-authored-by: zhyan0603 <[email protected]>

Clarify converter comment scope for max-neighbor default

44ed553

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/587f6079-a111-4b8e-afa3-bb2018d67dd5 Co-authored-by: zhyan0603 <[email protected]>

Copilot finished work on behalf of zhyan0603 April 8, 2026 03:08

Copilot started work on behalf of zhyan0603 April 8, 2026 03:11 View session

Copilot AI and others added 2 commits April 8, 2026 03:12

Add overflow diagnostics and fix ON1 alias-free bin threshold

d40ee04

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d687db9a-5cb2-4b8f-acd0-86efc2f04624 Co-authored-by: zhyan0603 <[email protected]>

Polish overflow handling and validate neighbor index range

5fcc0b6

Agent-Logs-Url: https://github.com/zhyan0603/GPUMD/sessions/d687db9a-5cb2-4b8f-acd0-86efc2f04624 Co-authored-by: zhyan0603 <[email protected]>

Copilot finished work on behalf of zhyan0603 April 8, 2026 03:14

Copilot started work on behalf of zhyan0603 April 8, 2026 03:27 View session

Copilot finished work on behalf of zhyan0603 April 8, 2026 03:29

Copilot started work on behalf of zhyan0603 April 8, 2026 03:37 View session

Copilot finished work on behalf of zhyan0603 April 8, 2026 03:38

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Add standalone native MACE inference path (`gpumd_mace`) with offline `.pt`→`.mace` conversion#3

Add standalone native MACE inference path (`gpumd_mace`) with offline `.pt`→`.mace` conversion#3
Copilot wants to merge 30 commits into
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Copilot AI commented Apr 7, 2026 •

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Copilot AI commented Apr 7, 2026 •

edited

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