Molecular replacement's structure-factor score engines were made one per group, copy count and
resolution, each admitted against a quarter of the card's total, and all kept to the end of the
search. On a large cell they summed to well over the card: traced with nsys on the rotated 4nwv
model (which failed on every run, base included), seven engines of 1.36 GB were held beside the
two rigid-body pools (5.9 GB) when a 288 MB buffer did not fit.
Each engine is still admitted, or the search scored on the CPU, exactly as before, on the card's
total memory. Now the engines kept on a card also stay within that quarter together: an engine
that does not fit beside them takes the place of the least recently used one no score is using,
and waits for a score to finish where all are in use; one taken out is made again when next asked
for. A score holds its engine for as long as it uses it (shared_ptr lease). Engines compute the
same numbers whenever they are made, so only when the card holds them changes.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EizBKhTqrAYago9KJG3dA3
leonarski_fandClaude Opus 5.5
df14a1e631