leonarski_f and Claude Opus 5.5 0f461a65a2
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Merge mr-transform-layout: the corner-packed molecular transform beside MR on every card ...
Combines mr-multigpu (per-card engine budgets, a transform copy on each other
card, the rotation/translation functions split over the cards) with
mr-transform-layout (the GPU transform optionally held corner-packed, same
bits, 2.2x faster rotation function).
Conflict (MolecularReplacement.cpp): the two new functions side by side
(PackMolecularTransformGPU next to SplitRotationFunction/SplitTranslationFunction).
On top of the textual resolution:
- One layout decision for all cards, not one per card: the functions are split
into equal slices, so a mix of packed and plain cards would run at the speed
of the plain ones; either layout gives the same bits.
- PackMolecularTransformGPU now plans with the other cards' budgets too and packs
only where every card keeps what the plain plan gives it: this card's
transform, engines and score engine, and on every other card its copy and its
engine count. A packed copy is made after the card's engines are reserved;
copy and engines within half of that card's budget leave room for the plain
grid it is made from.
- The copies on the other cards are made in the chosen layout, and the per-card
plan (copies, engines, room) is made with the bytes actually placed.
- Test: four 15.6 GB cards stay plain (packed, each other card would fall from
T+2 to T+1); with 24 GB cards beside, packed.
So on a 4x T4 4nwv runs split and plain, on one card packed; whether giving up
3 of 7 engines for the packed rotation function would pay there is left to a
server measurement.
Workstation (1x RTX 5080, --gpulock), against rc176: battery timing
--benchmark standard (9zlo, 9s02, 9gjx, 4nwv) and --benchmark inhouse (myob,
cytc, 4nwv) on GPU, inhouse also --no-gpu: p.hkl, p_model.pdb and the MR_
report block byte-identical on every set. 4nwv GPU: rotation 5.53 -> 2.50 s,
MR step 20.1 -> 16.5 s (packed, 2.28 GB in place of 0.84 GB).
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com >
Claude-Session: https://claude.ai/code/session_01PXc1zD1yxHqaR1DGdCTHL4
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leonarski_fandClaude Opus 5.5
0f461a65a2