WIP - #34

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stanmoore1 wants to merge 68 commits into

claude/confident-volta-k6rg96

Commits on Feb 4, 2026

WIP
stanmoore1
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3d4c125
Fix CUDA compile issues
stanmoore1
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2dc3f2f

Commits on Feb 5, 2026

Fix memory issue
stanmoore1
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0a5c07f

Commits on Feb 10, 2026

Merge branch 'develop' of github.com:lammps/lammps into kk_chimes
stanmoore1
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e992bb6

Commits on Feb 11, 2026

Runs correctly on with Kokkos Serial backend on CPU
stanmoore1
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5a12aac
Runs correctly on CPU with Kokkos Serial backend
stanmoore1
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895c48b
Fix CUDA compile errors
stanmoore1
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626dd51
Merge branch 'kk_chimes' of github.com:stanmoore1/lammps into kk_chimes
stanmoore1
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57b3fb2
Fix race condition
stanmoore1
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8b079e3
GPU compile
stanmoore1
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3e39547
Reduce output to screen
stanmoore1
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0a57729
cleanup
stanmoore1
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e38af66
Merge branch 'develop' of github.com:lammps/lammps into kk_chimes
stanmoore1
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6d9cb84

Commits on Feb 12, 2026

Try breaking up neigh list build to expose more parallelism
stanmoore1
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9cda1eb
Logic correction
stanmoore1
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d7cf93d

Commits on Feb 20, 2026

Merge branch 'develop' of github.com:lammps/lammps into kk_chimes
stanmoore1
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efdea1e
small cleanup
stanmoore1
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b2c4b30

Commits on Feb 25, 2026

Merge branch 'develop' of github.com:lammps/lammps into kk_chimes
stanmoore1
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1ae3fd2

Commits on Mar 18, 2026

Merge branch 'develop' of github.com:lammps/lammps into kk_chimes
stanmoore1
committed
597e8be

Commits on Mar 23, 2026

Reformat chimes CPU code
stanmoore1
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a95b03a

Commits on Mar 24, 2026

Port Larry's refactor to KOKKOS
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e454fc1
Refactor neigh lists
stanmoore1
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345f9e0

Commits on Mar 25, 2026

Further trim KOKKOS ChIMES neigh lists and use parallel scans to keep them in order
stanmoore1
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27a0b18

Commits on Mar 26, 2026

Don't scan for 4B
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bb36105
Cleanup
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62cb0c6
Small tweaks
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ed6d142
Small cleanup
stanmoore1
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45e6c7d
More small tweaks
stanmoore1
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b0c27ed

Commits on Mar 30, 2026

More small tweaks
stanmoore1
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3280d9a
Keep USE_DISTANCE_TENSOR=1
stanmoore1
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1905526

Commits on Mar 31, 2026

Only compute ChIMES energy and virial if needed
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dbc57d5
Small tweaks
stanmoore1
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2e71dc3
Use local memory arrays instead of views
stanmoore1
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7df1964

Commits on Apr 1, 2026

Reduce memory use
stanmoore1
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b39cf11
Merge branch 'develop' of github.com:lammps/lammps into kk_chimes
stanmoore1
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52e138e
Code cleanup and add error check
stanmoore1
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61706a8
Subview and view hoisting
stanmoore1
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4c9de17
Remove atomic max
stanmoore1
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62dd30d
Use const um views
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30efca4
Small tweak
stanmoore1
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3768737

Commits on Apr 2, 2026

Remove unused variable
stanmoore1
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f990e61

Commits on Apr 8, 2026

Merge branch 'develop' of github.com:lammps/lammps into kk_chimes
stanmoore1
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7f1a1cc

Commits on Apr 9, 2026

Changes from Larry: Implemented 3 loop variants for the dense chimes evaluator
stanmoore1
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028e324
Port dense 3B to Kokkos
stanmoore1
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1b881de

Commits on Apr 10, 2026

Use device view
stanmoore1
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40e5203
Temporarily disable 4B densify
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c7d8fb8

Commits on Apr 11, 2026

Add dense 4B
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ac19fec
Finish porting dense 4B, but disable it
stanmoore1
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333ce8c

Commits on Apr 16, 2026

Small tweak
stanmoore1
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a65010d

Commits on Jun 16, 2026

Merge branch 'develop' of github.com:lammps/lammps into kk_chimes
stanmoore1
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f6a103c

Commits on Jun 22, 2026

KOKKOS ChIMES: hierarchical parallelism for 3-body kernel

claude
and
stanmoore1
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a080c32
KOKKOS ChIMES: hierarchical parallelism for 4-body kernel

claude
and
stanmoore1
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09aa407
KOKKOS ChIMES: hierarchical parallelism for regular 3-body evaluator

claude
and
stanmoore1
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1276699
KOKKOS ChIMES: hierarchical parallelism for dense 4-body evaluator

claude
and
stanmoore1
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b068793
KOKKOS ChIMES: full-width coalesced 3-body dense reduction

claude
and
stanmoore1
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61f7628
KOKKOS ChIMES: register-blocked coefficient reductions (PR #4601 idiom)

claude
and
stanmoore1
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85a5a86
KOKKOS ChIMES: LaunchBounds + per-backend vector length for 3B/4B

claude
and
stanmoore1
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9f09885
KOKKOS ChIMES: cache Tn/Tnd in team scratch memory

claude
and
stanmoore1
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ce06c0d
KOKKOS ChIMES: pad coefficient tables for aligned coalesced reads

claude
and
stanmoore1
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92c7a80
KOKKOS ChIMES: template on vector_length with Device/Host wrappers

claude
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stanmoore1
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cf6ce21
KOKKOS ChIMES: chunk many-body lists to bound GPU memory

claude
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stanmoore1
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70cfa78
KOKKOS ChIMES: optional caching of per-cluster distances/displacements

claude
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stanmoore1
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cde324b
Revert "KOKKOS ChIMES: optional caching of per-cluster distances/displacements"

claude
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stanmoore1
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584e8c3
KOKKOS ChIMES: coalesce powers reads and parallelize Chebyshev setup

claude
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stanmoore1
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326a21e

Commits on Jun 23, 2026

KOKKOS ChIMES: store m-mer lists LayoutLeft for coalesced cluster access

claude
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stanmoore1
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10608b3
KOKKOS ChIMES: remove dead locals from the compute kernels

claude
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stanmoore1
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719fbf5
KOKKOS ChIMES: compute 4-body leave-one-out fcut products in two sweeps

claude
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stanmoore1
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8b0692a
KOKKOS ChIMES: optional multiple 3B/4B clusters per team (EXPERIMENTAL)

claude
and
stanmoore1
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2a708e3