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Accelerate ASE inference: real-arithmetic rewrite, CUDA graphs, fused Triton kernels - #13

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Jul 21, 2026
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Accelerate ASE inference: real-arithmetic rewrite, CUDA graphs, fused Triton kernels#13
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@yckbz yckbz commented Jul 7, 2026

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Rewrite complex-valued MPS contractions as equivalent real arithmetic, add whole-step CUDA graph capture with automatic path selection, cache neighbor topology for the stress path, and fuse hot per-edge operations into Triton kernels with fallback to the reference path.

yckbz added 3 commits July 7, 2026 12:28
…s path

Replace complex MPS contractions, quantum updates, scalarization and rope
with mathematically equivalent real-arithmetic forms (same checkpoints,
fp64 outputs bit-identical). Stress/NPT now reuses the cached neighbor
topology via a conservative cell-deformation rebuild criterion.
…tress

Masked static shapes keep every cached edge (fp64-identical to filtering);
whole-step CUDA graphs refresh topology buffers on rebuild without recapture.
Sticky stress serves an optimizer's E/F/S property calls with one pass.
Inference-only fp32 kernels keep per-edge intermediates in registers;
training, fp64 and non-CUDA environments fall back to the reference path.

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Comment thread alphanet/infer/cuda_graph.py
Comment thread alphanet/models/alphanet.py
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zmyybc merged commit 017f94d into zmyybc:lammps Jul 21, 2026
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