Diamond Status 3 beamlines with users

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Diamond

Status • 3 beamlines with users, 1 starting commissioning. • datasets > 20 images – 2007 - 856 total – 2008 – 521 (first 3 months despite problems!) • Total data = 5. 5 Tb some compressed some not….

Directory structure • Data is stored in /dls/$BEAMLINE/data/$YEAR/”proposal-visit”: – Where proposal is proposal number and visit is session on any beamline – Read-only* for backup and archive reasons • Subdirectories of “proposal-visit” created automatically: – spool : used by other beamlines – *processing: writeable area to be used for processing data by user (no quota) – jpegs: contains jpeg and thumbnails of all images – $HOME: quota enabled areas – Other subdirectories can be created by the user through GDA • Future directories – processed: will contain results from any processing software automatically run by diamond – jpegs of the crystal and loop from the inline viewing system will need to be stored

Archiving Progress • ISPy. B – Testing of GDA automatically writing to ISPy. B underway – DNA ISPy. B integration still to do but should be based on work already done • CBF – Archive of CBF (Img. CIF) or Vendor data format yet to be decided – Reliable migration/conversion tools now available • Data backup and remote access – Testing is underway for automatic archive of data onto tape and download from data portal. (Project currently subject to delays due to STFC “changes”)

Software on Beamlines • Software is being made available through the ‘module’ system • Data processing packages available include: – Mosflm – XDS – HKL 2000 – D*trek being investigated

Automated Data Collection • DNA – Version 1. 1 of DNA has been successfully tested on I 03 in ‘manual’ mode – This has not been made available to users or tested on I 02 and I 04 • EDNA – Diamond is currently committed to EDNA as a successor to DNA

Automated data processing • On datasets with >20 images, testing is underway to use a cluster to: – Process the data using XIA 2 in both 2 D (Mosflm) and 3 D (XDS). (thanks to G. Winter) • Other packages e. g. ELVES are being investigated. Suggestions welcome.

Cluster environment for CCP 4? Classic Cluster • 24 dual core nodes • Sun Grid Engine • Future replacement NVIDIA Tesla • Massively multithreaded SIMD Architecture. – Thousands of threads required for efficiency • Per £ 3500 1 U rack mount unit – ≈ 400 times the calculation performance of a single core Intel processor (optimized external to DLS, Financial Monte Carlo) – 40 times the performance for data heavy analysis (relatively unoptimized internal DLS code, tomographic reconstruction)

Multi user shared environment and CCP 4 • Automatic updates – Software managers mailing list? Monolithic releases are nice but…. Users don’t have permissions…. • Old CCP 4 i – No shared projects – future looks good though • Permissions problems? – Coot-backup • No coherent plan for exploiting high performance computing? • But as there are ‘resources’ at a large site it is possible within certain constraints.

CCP 4 and Diamond • Diamond does not do much with CCP 4 and CCP 4 does not do much with Diamond – Some exceptions mostly in data processing. • Areas we could do more together – General software developments (parallelisation, tools, testing, releases…. ) • Some information exchange both ways. – Technique developments and automation. – Vehicle to the users through their data. • But can anyone be bothered?

The Staff • Beamline Scientists – Thomas Sorensen, Liz Duke, Katherine Mc. Auley, Dave Hall, Gwyndaf Evans, Ralf Flaig, Armin Wagner • Support Scientists – James Sandy, Mark Williams, (Alice Douangamath) • Post Docs – Mike Latchem, David Waterman • Technicians – David Butler, Mic Harding, Trevor Orpin, Adam Prescott, Adam Taylor • Engineering – Martin Burt, Jeff Preece, Jerry Nash • Controls – Andy Foster, James O’Hea • Software – Jun Aishima, Alun Ashton, Josephine Chan, Paul Gibbons, Karl Levik, Richard Woolliscroft • Recruiting – Beamline Scientists – Support Scientists – Industrial Liaison Scientist

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