The placed candidate of lowest R-free is known once the groups' searches are done. Its null and its
comparisons with the other candidates (the copies carried into another group beside tNCS, the paired R)
used to start only after the tNCS searches again and the null, one after the other. They now start as
soon as the groups are done, beside the searches again, and the choice takes each where it comes to the
same placements (matched by the placement itself); anything the choice does not reach is waited for and
dropped. A null and a comparison are the same number whenever they are computed, so nothing changes but
when they run. All of them are waited for before a merge's rigid-body engines are given back.
The rigid-body pool gets engines for those fits at once (a null's replicates, a carry and a group
searched again: at least 13); the transform's layout is still decided on the search's own fits.
Measured on 4x Tesla T4 (24 threads), MR step, two runs each, byte-identical p.hkl, p_model.pdb,
p_maps.mtz and MR log lines against the base on 1 and 4 cards:
- cytochrome C (AF model, 3 copies, tNCS, enantiomorph decision): 4 cards 2.18 -> 1.74 s, 1 card
2.91 -> 2.71 s;
- thaumatin (AF model, one copy, no tNCS): unchanged (1.62 / 2.49 s), it has no comparisons to overlap;
- 9s02 (AF model, 4 cards): 8.53 -> 8.39 s, identical.
[MolecularReplacement] and RigidBody* pass on 4 cards.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01PXc1zD1yxHqaR1DGdCTHL4
leonarski_fandClaude Opus 5.5
13dd2a8710