DANSE Review – SNS/HFIR Update Steve Miller Scientific Computing Group Leader Neutron Scattering...

DANSE Review – SNS/HFIR Update

Steve Miller

Scientific Computing Group Leader

Neutron Scattering Science Division (NSSD)

Spallation Neutron Source

May 31, 2007

OAK RIDGE NATIONAL LABORATORYU. S. DEPARTMENT OF ENERGY

2DANSE Review

Overview

SNS/HFIR (NSSD) Facility and Software Updates

Feedback from Instrument Scientists

DANSE – SNS integration

Summary


3DANSE Review

SNS Neutron Scattering User Facility


4DANSE Review

SNS Target and Instrument Hall


5DANSE Review

Instrument Hutch

• Workplace for users• Data acquisition system• Analysis computer


7DANSE Review

FY07 Operations Schedule

1 1 1 1 1 1 1 1 1 1 1 1

2 2 2 2 2 2 2 2 2 2 2 2

3 3 3 3 3 3 3 3 3 3 3 3

4 4 4 4 4 4 4 4 4 4 4 4

5 5 5 5 5 5 5 5 5 5 5 5

6 6 6 6 6 6 6 6 6 6 6 6

7 7 7 7 7 7 7 7 7 7 7 7

8 8 8 8 8 8 8 8 8 8 8 8

9 9 9 9 9 9 9 9 9 9 9 9

10 10 10 10 10 10 10 10 10 10 10 10

11 11 11 11 11 11 11 11 11 11 11 11

12 12 12 12 12 12 12 12 12 12 12 12

13 13 13 13 13 13 13 13 13 13 13 13

14 14 14 14 14 14 14 14 14 14 14 14

15 15 15 15 15 15 15 15 15 15 15 15

16 16 16 16 16 16 16 16 16 16 16 16

17 17 17 17 17 17 17 17 17 17 17 17

18 18 18 18 18 18 18 18 18 18 18 18

19 19 19 19 19 19 19 19 19 19 19 19

20 20 20 20 20 20 20 20 20 20 20 20

21 21 21 21 21 21 21 21 21 21 21 21

22 22 22 22 22 22 22 22 22 22 22 22

23 23 23 23 23 23 23 23 23 23 23 23

24 24 24 24 24 24 24 24 24 24 24 24

25 25 25 25 25 25 25 25 25 25 25 25

26 26 26 26 26 26 26 26 26 26 26 26

27 27 27 27 27 27 27 27 27 27 27 27

28 28 28 28 28 28 28 28 28 28 28 28

29 29 29 29 29 29 29 29 29 29 29

30 30 30 30 30 30 30 30 30 30 30

31 31 31 31 31 31 31

Accelerator Physics Machine Downtime Major Periods(Maintenance/Upgrades)

Accelerator Physics Option Machine Downtime Periods Weekly Maintenance Option

Accelerator Startup (RF) Neutron Production

Run 2007-1 Run 2007-2 Run 2007-3

Apr Aug

SeptJulyApr May June Aug

June JulyFeb Mar Sept

Oct Nov Dec Jan Feb Mar

MayOct Nov Dec Jan


8DANSE 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


9DANSE 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


10DANSE 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


11DANSE 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!!!


12DANSE Review

Overall Software Architecture


13DANSE Review

Computer Network Diagram

Drawing Courtesy of Tom Swain


14DANSE 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)


15DANSE Review

Live Data Processing – Design Underway


16DANSE Review

Instrument Data Statistics 2007 YTD

Magnetics Reflectometer

Liquids Reflectometer

Backscattering Spectrometer

Number of Files Archived in 2007

131 827 34

Average Event File Size in MB

14.3 3.5 297.0

Average NeXus File Size in MB

7.9 7.3 12.0

Histogram Size in MB

148.4 222.7 703.1

Histogram compression ratio

94.9% 96.7% 98.3%


17DANSE Review

Protection Zone Overview (target)

ORNL

AdministrativeEnclave

(Desktops)

Follows ORNL C&A Requirements

NCCSEnclave

(servers only) Open ResearchEnclave

(Desktops and Servers)

Visitor/CollaboratorNetwork

(Desktops)

InfrastructureEnclave

(Servers only)Open/Public

Enclave(Internet facing

servers)

Moderate withEnhanced Controls


Controlled ResearchEnclave


Shared firewall

M/EC firewall

Slide Courtesy of

Victor Hazelwood


18DANSE 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.


19DANSE Review

Using NX Remote Desktop


20DANSE Review

Portal Based Data Reduction Operational


21DANSE Review

Data Portal for Browsing and Searching Data


22DANSE Review

Citrix – Windows Remote Application Server

http://uchi.ornl.gov


23DANSE 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


24DANSE 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.


25DANSE 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


26DANSE 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.

DANSE Review – SNS/HFIR Update Steve Miller Scientific Computing Group Leader Neutron Scattering...

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