2 Commits

Include renames

Author	SHA1	Message	Date
leonarski_fandClaude Opus 5.5	bfc6ca8487	MR and model validation: use every card's memory, split MR's functions over the cards ... On a multi-GPU host the structure stage ran essentially on one card: the rotation function's launches all went to the search's card, and the rigid-body engines of model validation and MR were admitted only within half of that one card's budget, although RigidBodyGPUPool already placed engines on other cards. On a 4x T4 server 4nwv's MR rotation function took 75.8 s on one card, validation queued its 10 fits on one engine and MR's rescoring and null got one engine. - PlanModelValidationGPU / PlanMolecularReplacementGPU: this card is planned exactly as on a machine with it alone (GPU-vs-CPU placement unchanged: 80% of the total, less what is resident). The rigid-body engines it has no room for go on the other cards in turn, each against its own budget (80% of its total, less the resident bytes, counted on every card) within half of it. MR also puts a copy of the molecular transform on each other card within half of its budget. - RigidBodyGPUPool::Reserve takes per-card engine counts. - Validation forwards the most it holds on any card as gpu_bytes to a validation beside, and may run one beside only where twice that fits every card's budget. - MR splits every rotation and translation function into contiguous slices of the orientation list over the cards holding a transform copy (and room for the call's buffers), one thread per card, gathered back in order. Each orientation is scored by itself (one block / one map), nothing is summed across orientations, so N cards give the bytes of one. - ScoreEngines keeps a room per card; score engines always go on the search's own card; function buffers are held on the card they run on. Byte-identical at N=1 (workstation, one RTX 5080): timing benchmark (myob, cytc, 4nwv) and 4nwv, 8tyy, 6oel, 3inp with --model give the same p.hkl, MTZ data, p_model.pdb, maps and report against rc176. New tests: per-card plans on four 15.6 GB cards (validation 1/3/3/3 engines, MR T+1/T+2/T+2/T+2), and the split driven over 1-4 virtual cards on one device, bitwise equal to one card. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01PXc1zD1yxHqaR1DGdCTHL4	2026-10-16 17:16:28 +02:00
leonarski_fandFilip Leonarski	19b135186d	v1.0.0-rc.175 (#85) ... * Rugnux: Processes a collection live while jfjoch_broker writes it (`rugnux <master.h5> <broker URL>`). * Rugnux: Processing starts on the first images and confirms its choices once all are in, so analysis can begin during collection. * Rugnux: Faster processing, especially on servers with several GPUs and CPU sockets and on computers without a GPU (`--no-gpu`, macOS). * Rugnux: Uses much less GPU memory, so large data sets stay on the GPU of smaller cards, and a data set too large for the card is processed on the CPU instead. * Rugnux: On macOS, Bragg integration runs on the Apple GPU. * Rugnux: Better handling of twinning and pseudo-symmetry, with the twin hypothesis written as `<prefix>_twin_<SG>.mtz`, and a wrong `--model` no longer confirms the data or decides the hand. * Rugnux: `--model` accepts predicted (AlphaFold) models and falls back to molecular replacement when the model is not placed as a rigid body (experimental `--mr` forces it), settling space group, hand and twinning and writing a different answer as `<prefix>_mr.mtz`. * Rugnux: Molecular replacement is faster and settles the space group in more cases with several copies in the asymmetric unit. * Rugnux: Deposition-ready mmCIF, a richer report, and numbered steps on the terminal with the full log in `<prefix>_log.txt`; `_P1.mtz`, `--estimate-beam-center` and `--beam-center-search` are removed. * Rugnux: The beam-stop shadow is found correctly on tilted detectors. * Rugnux: Stills files that record a stationary goniometer axis get the default stills geometry refinement. * jfjoch_viewer: "Analyze dataset" uses the same defaults as a bare `rugnux <file>`, and shows the results of processed CBF, marCCD and SMV sweeps. * jfjoch_viewer: The Files panel refreshes on F5 and every few seconds, and the plot type and other selections stay put during live collection. * jfjoch_writer: Memory stays bounded and old data files are closed efficiently on long runs, any failure ends the run in an error state the broker is told about, and the master file appears only after its data files; the ZeroMQ pusher logs when a stalled writer makes it drop images. * Fixes: The TCP image pusher no longer blocks the broker's receiver, GPU out-of-memory failures stop with a clear message, and the XDS plugin masks module and chip edges. --------- Co-authored-by: Filip Leonarski <jungfrau@filips-mac-mini.home> Reviewed-on: #85 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>	2026-10-16 15:34:43 +02:00