DANSE Review – SNS/HFIR Update Steve Miller Scientific Computing Group Leader Neutron Scattering Science Division (NSSD) Spallation Neutron Source May 31, 2007

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 2 DANSE Review Overview  SNS/HFIR (NSSD) Facility and Software Updates  Feedback from Instrument Scientists  DANSE – SNS integration  Summary

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 3 DANSE Review SNS Neutron Scattering User Facility

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 4 DANSE Review SNS Target and Instrument Hall

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 5 DANSE Review Instrument Hutch Workplace for users Data acquisition system Analysis computer

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 6 DANSE Review Commissioning SNS Instruments

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 7 DANSE Review FY07 Operations Schedule

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 8 DANSE Review HIFR will run 3 cycles in FY07 Run cycles 408 and 409 are internal run cycles with collaborative users Run cycle 410 supports the full user program

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 9 DANSE Review General User Proposal Call Scheduled  Announce June 1, 2007  Use Integrated Proposal Management System  Accept proposals for  HFIR instruments  Ames Lab Triple Axis (HB 1a)  Triple-Axis Spectrometers (HB 1 and HB 3)  Residual Stress (HB 2B)  SANS (CG 2 and CG 3)  SNS instruments  Backscattering Spectrometer (BL 2)  Magnetism Reflectometer (BL 4a)  Liquids Reflectometer (BL 4b)  Accommodate requests for CNMS capabilities

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 10 DANSE Review Scientific Computing Scope  Data lifecycle management – “packaging” of raw data, metadata cataloging, data storage, long-term data archive, data retrieval  Experiment support – live histogramming and data reduction  Data reduction and visualization (via desktop or portal)  Analysis and simulation software – DANSE plays a key role here  Support instrument commissioning  Provide support for all instruments at SNS and HFIR

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 11 DANSE Review NSSD Scientific Computing Software Team  NSSD Scientific Computing Group: Steve Miller, Pete Peterson, Michael Reuter, Jean Bilheux, Shelly Ren  CSMD Network and Cluster Computing Group: Jim Kohl, Sudharshan Vazhkudai, Jens Schwidder – 1.5 FTE total  UT Software Quality Research Lab: Tom Swain, Bradford Smith – 0.5 FTE  Tech-X: Mark Green – 0.25 FTE  Neutron Science TeraGrid Gateway: John Cobb, Greg Pike, Vickie Lynch, Meili Chen – NSF Funded  Room to grow? YES!!!

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 12 DANSE Review Overall Software Architecture

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 13 DANSE Review Computer Network Diagram Drawing Courtesy of Tom Swain

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 14 DANSE Review SNS Computing Resources Available for DANSE  Instrument Analysis computers  SNS compute and application servers  ARCS cluster now resident at SNS  Neutron Science TeraGrid Gateway (NSTG)  ORNL OIC clusters (future)  ORNL Super Computers (future)

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 15 DANSE Review Live Data Processing – Design Underway

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 16 DANSE Review Instrument Data Statistics 2007 YTD Magnetics Reflectometer Liquids Reflectometer Backscattering Spectrometer Number of Files Archived in Average Event File Size in MB Average NeXus File Size in MB Histogram Size in MB Histogram compression ratio 94.9%96.7%98.3%

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 17 DANSE Review Protection Zone Overview (target) Slide Courtesy of Victor Hazelwood

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 18 DANSE Review Benefits of an Open Research Enclave  Straight forward and centralized means for providing users computer accounts via the XCAMS system in place at ORNL.  XCAMS accounts can be used for both web applications AND for logging in to instrument analysis computers.  Remote desktop applications such as NX (VNC-like) can be supported.  Maintain the ability to centrally manage both user accounts and computer resources.  Users will have the same “look and feel” computing experience from instrument to instrument.  Data can be centrally located utilizing uniform access policies.

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 19 DANSE Review Using NX Remote Desktop

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 20 DANSE Review Portal Based Data Reduction Operational

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 21 DANSE Review Data Portal for Browsing and Searching Data

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 22 DANSE Review Citrix – Windows Remote Application Server

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 23 DANSE Review Feedback from SNS Instrument Scientists  Instrument teams for next commissioning instruments desire to have DANSE software in place prior to first neutrons (the earlier the better for them).  DANSE diffraction software coming along well  To start with for SANS, SNS plans to produce data reduction software and utilize existing IGOR Pro software  CNCS can utilize similar software as ARCS  Analysis software for SNAP high pressure single crystal diffractometer less certain what is/will be available  Scientists keep an eye on software performance:  Execution speed  Handling of large data sets  Easy to install and use (many prefer windows platforms)  Easy to program, configure, or adapt  Reliable – both in stability and accuracy of results

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 24 DANSE Review Feedback - continued  NSSD Science Groups:  Low Q: SANS and Reflectometry  TOF Inelastic  Powder Diffraction  Single Crystal Diffraction  Triple Axis (HFIR instruments only)  Science group leaders are beginning to understand the DANSE project scope and are building their software plans based upon the level of support from DANSE.  Note that DANSE supports 3 of 5 science groups at SNS/HFIR, but provides less support for the single crystal diffraction and triple axis groups.

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 25 DANSE Review Some Metrics for DANSE interactions SNS  Number of UCAMS (ORNL) computer accounts:  Currently 8 DANSE team members possess UCAMS (not XCAMS) accounts. These UCAMS accounts enable users to access SNS resources such as computers and repositories.  Eight is a reasonably good number of users given the current number of instruments on-line, and this number is likely to increase as more instruments approach commissioning.  It takes time to get a UCAMS account – especially for foreign nationals.  Number of DANSE applications in use at SNS:  Currently count two: ReflPak and PDFgui.  Note that we are still understanding the role of the ARCS cluster recently installed at SNS and DANSE software which may be available via that machine.  Number of visits between facilities:  DANSE developer’s meeting held at ORNL in January ‘07  Jiao Lin at SNS in November ‘06, January, and May ’07 to work at SNS  SNS personnel attended DANSE meeting at Caltech in August ‘06

O AK R IDGE N ATIONAL L ABORATORY U. S. D EPARTMENT OF E NERGY 26 DANSE Review Summary and Observations  SNS has developed the capability to produce software up thru data reduction and is in need of advanced analysis software produced by the DANSE project.  DANSE awareness at NSSD is rising and thought processes have transitioned from “if” to “what and how” – DANSE is taking root and we have some metrics to show this. Currently the most important metric for SNS is DANSE software in-use on-site.  SNS instrument teams have strong wishes to have DANSE software available before their users come. Some teams are already using DANSE software, and additional teams are actively planning and depending on using DANSE software.