Experimental Facilities Division Oak RidgeAugust 15, 2006

SNS/HFIR Software Developments

Steve MillerAnalysis Software

August 15, 2006

Experimental Facilities Division Oak Ridge2

August 15, 2006

Communications

Scientific ComputingSteve Miller

Data Acquisition and Controls

Rick Riedel

Scientific Laboratories

TBD

User OfficeTBD

SNS Instrument Support

David Freeman

Low Q GroupGreg Smith

Triple Axis GroupJ. Fernandez-Baca

TOF Inelastic GroupTBD

Powder Diffraction Group

Xunli Wang

Single Crystal Diffraction

Bryan Chakoumakos

Neutron Scattering Science Division Ian Anderson DirectorKen Herwig Deputy DirectorKent Crawford 2nd Target St. LeadSteve Nagler Chief Scientist

CNS Instrument Support

Lee Robertson

Fundamental Physics

G. Green

Neutron Facilities Development

J. Haines

Neutron Scattering Science

Ian Anderson

Research Accelerator Division

S. Henderson

Communications

Scientific ComputingSteve Miller

Data Acquisition and Controls

Rick Riedel

Scientific Laboratories

TBD

User OfficeTBD

SNS Instrument Support

David Freeman

Low Q GroupGreg Smith

Triple Axis GroupJ. Fernandez-Baca

TOF Inelastic GroupTBD

Powder Diffraction Group

Xunli Wang

Single Crystal Diffraction

Bryan Chakoumakos

Neutron Scattering Science Division Ian Anderson DirectorKen Herwig Deputy DirectorKent Crawford 2nd Target St. LeadSteve Nagler Chief Scientist

CNS Instrument Support

Lee Robertson

Fundamental Physics

G. Green

Neutron Facilities Development

J. Haines

Neutron Scattering Science

Ian Anderson

Research Accelerator Division

S. Henderson

Organizational Structure – October 1, 2006

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August 15, 2006

SNS Recent Milestones Achieved

• SNS Facility CD-4: First beam on Target – April 28

• Backscattering Spectrometer first data – May 19

• Reflectometers 4A and 4B first data – July 19

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August 15, 2006

SNS Facility CD-4 Measurements

BL-7 DataAccelerator/Target Controls

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August 15, 2006

BSS Data Reduction – Diffraction Bank (Mica)

1. TOF to Wavelength

2. Wavelength to d-spacing

Instrument Geometry

Step 1: pathlength

Step 2: angle

Courtesy of Michael Reuter

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August 15, 2006

BSS Inelastic Data

Courtesy of Ken Herwig and Eugene Mamontov

4-methyl pyridine N-oxide 5 kWatt, 3 hour, ¼ current detector/analyzer, T = 3 K Tunneling Peaks Visible!

Fit using DAVE Software

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August 15, 2006

Reflectometer 4B Incident Beam Wavelength Spectrum

Courtesy of John Ankner

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August 15, 2006

Sample: Ni 50 Å / Ti 50 Å multilayer

SNS source power: 250 WData collection time: 2.5 hPreparation time needed: 8 years

TOF spectrum: integrated over whole detector

Position spectrum:integrated over all TOF channels

Same sample measured at IPNS:

Bragg Peak

Neutrons reflected from sampleat 1 deg. grazing incidence

0.00 0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08 0.09 0.1010-3

10-2

10-1

100

Re

flect

ivity

Q [Å]

First measurement on BL4A July 21, 2006

Courtesy of Frank Klose

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August 15, 2006

Magnetic Reflectometer Reflectivity

• 50 A Ni / 50 A Ti * 20 Multilayer

• 2 kw – low power

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August 15, 2006

Instrument Commissioning Challenges

• Low accelerator repetition rates:

– Design point 60Hz, current rates between 1 to 10 Hz

– Results in long time intervals between pulses on target

– Keeping all neutrons with fast (~25 uSec) sample rate gives a large number of TOF channels – 5000 to 10000 typical

– Reflectometry histogram files on the order of ~1.5GB each

– Currently only able to perform linear histogramming

• Low beam power

– Measurements contend with background

– Must acquire for longer periods of time

– Must contend with occasional accelerator glitches

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August 15, 2006

Creating, Processing, and Storing Data

• Event Histogramming

• Detector to Pixel mapping

• Instrument Geometry

• Metadata extraction

• Create NeXus file

Catalog and Store

Reduce Data

• All subsystems functional to some degree

Data Reduction

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August 15, 2006

Data Reduction Architecture Overview

DOM(Data Object Model)

SCL(SNS Common Lib.)

Three levels of reduction at SNS• Level 1: Driver is the overall

mechanism that runs the data reduction process. It based on the requirements that are given by the instrument scientists.

• Level 2: HLR is the representation of functions. It unifies calls to retrieve data and to call low level functions. Levels 1 and 2 python.

• Level 3: (mostly C++)– DOM provides abstract layer for

data manipulation.– SCL is a toolbox of reusable

primitive functions necessary for data reduction process.

Driver

HLR(High Level Reduction)

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August 15, 2006

Visualizing Data via the Portal

ISAW Plot

metadata

NeXus Files

NeXus tags

MCA Data

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August 15, 2006

Metadata Search via ICAT

Optional Search Fields

Search String

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August 15, 2006

Networking Diagram

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August 15, 2006

Instrument Commissioning Lessons Learned

• Detector and Instrument Definitions…– Non-trivial to determine– May need an iterative approach to derive calibration factors

• Using NeXus…– Adds overhead for examining raw data– Question about how best to associate updated calibration

data with existing NeXus files. Note that data reduction can take an optional calibration file along with NeXus data.

– Create NeXus files during acquisition or “on-demand”?• Event Data

– Had to adapt to provide histogramming tools sooner than originally anticipated

• Detector Mapping– Needed to create and validate detector to pixel mapping files

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August 15, 2006

Problems and Issues Encountered

• Python memory management issue:

– Deleted ints and floats still remain in heap memory, thus memory footprint can grow very large. 6GB not uncommon for us and “larger data” to come.

– Causing us to rethink how best to utilize python for memory intensive applications

– Memory de-allocation fix in python 2.5 does not address this problem

– Does DANSE team have experience with this?

• Need for tools to explore “pre-NeXus” data

– Responded by creating prototype IDL tools

– More tools needed, such as for producing rocking curves

• Need more tools for working with event data

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August 15, 2006

Pre-NeXus Data Examination Tools

• Instrument Scientists need tools to explore data.

• Currently producing prototype IDL tools to enable exploring and extracting data.

• Considering producing tools derived from this which will integrate with the portal.

• Using IDL VM to distribute applications

Courtesy of Jean Bilheux

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August 15, 2006

Instrument Commissioning Pattern Emerging

• Analysis Software group provides:– the data “plumbing”– Data reduction– Visualization tools– Utilizing existing analysis software tools (DAVE, ReflPak,

ISAW, GSAS, etc.)• The DANSE team can dramatically help SNS/HFIR:

– Identify prototype instrument commissioning software tools– Identify and produce Instrument Day-1 analysis software– Keep an eye to the future developing portal-based advanced

analysis software – Urge DANSE Science team leaders to continue to work

closely with ORNL instrument teams and the Analysis SW group!

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August 15, 2006

Instrument Schedule

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August 15, 2006

Instrument Commissioning Schedule by year:

• Ongoing:– Backscattering Spectrometer– Liquids Reflectometer– Magnetic Reflectometer

• 2007– ARCS– Powder Diffraction– CNCS

• 2008– SANS– SNAP – Sequoia

• 2009– Vulcan Engineering Diffraction– Spin Echo– TOPAZ SCD

Take Home Message:

• We should anticipate the desire to bring instruments on-line sooner in order to broaden the scope of the user program.

• Urge DANSE team members to continue to work closely with corresponding SNS and HFIR personnel (and vice versa).

• With higher neutron flux in later years, the push will be for “first science”, not just “first data”.

• Acting now can enable world class software to be available with first neutrons on instruments – our desire and a worthy goal.