teragrid gateway user concept – supporting users v. e. lynch, m. l. chen, j. w. cobb, j. a. kohl,...
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TeraGrid Gateway UserConcept – Supporting Users
V. E. Lynch, M. L. Chen, J. W. Cobb, J. A. Kohl, S. D. Miller, S. S. Vazhkudai
Oak Ridge National Laboratory
In collaboration with many teams:
NSTG, SNS, McStas group, Open Science Grid, Earth Systems Grid, Tech-X Corp, OGCE, UK eScience effort, and the TeraGrid Partners teams.
What is a Science Gateway?
A Science Gateway Enables scientific communities of
users with a common scientific goal
Uses high performance computing Has a common interface Leverages community investment
Three common forms: Web-based Portals Application programs running on
users' machines but accessing services in TeraGrid
Coordinated access points enabling users to move seamlessly between TeraGrid and other grids.
How can a Gateway help?
Make science more productive Researchers use same tools Complex workflows Common data formats Data sharing
Bring TeraGrid capabilities to the broad science community Lots of disk space Lots of compute resources Powerful analysis capabilities A nice interface to information
What is the TeraGrid?
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SDSC
TACC
UC/ANL
NCSA
ORNL
PU
IU
PSCNCAR
Caltech
USC/ISI
UNC/RENCI
UW
Resource Provider (RP)
Software Integration Partner
LONI
NICS
Grid Infrastructure Group (UChicago)(GIG)
GIG
Over a petaflop of computing power20 computers at 11 facilities 136,470 CPU-cores60 petabyes long-term storageGrowing
Neutron Science TeraGrid Gateway
Focus is neutron science
Connects facilities with cyberinfrastructure
Bridges cyberinfrastructure
Combines TeraGrid computational resources with neutron datasets
Data movement across TeraGrid
Outreach to neutron science
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Community Certificate and Account
Gateways with community accounts scale to thousands of facility users
Jimmy Neutron community accounts on 15 TeraGrid and SNS computers
Authenticated with Jimmy Neutron Community Certificate
Record end-user identification for auditing
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Before Gateways
Large facilities: Recorded histogram data from experiments
Users: Took their data home on floppy disk in pocket Saved permanent copy on hard disk Did not have event data to change histogram Translated data into format needed for analysis Wrote their own code to read and analyze data Installed discipline focused software on their PC for analysis Installed plotting programs/libraries to plot analysis output
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After Gateways
Large facilities: Record data from multiple facilities
SNS, HFIR, LENS, IPNS, LUJAN, …
Save permanent copy of raw data Bin event data into histogram Translate data into standard NeXus format Have analysis and simulation programs available from portal Use remote TeraGrid cyberinfrastructure for computations Have visualization capability in portal
Users: Use portal from web for all data, analysis, and visualization
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Gateway Savings
Users do not duplicate efforts
Facilities do not duplicate efforts
Data is not lost
Data is easily shared
Natural way to integrate community contributed instrument specific software for hosting and wide availability to many facility users
Analysis is done quickly on high performance computers
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Portal submit to TeraGrid
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Simulation Service
Simulation of neutron instrument is available in portal with McStas
Simulations agree with experimental results
Use cases: Instrument design and
construction Experiment interpretation Experiment planning Experiment proposal
evaluation
Fitting Service
• Fits theoretical models to the NeXus data files from the experiments
• Adaptive nonlinear least squares algorithm implemented in parallel• Service to run on TeraGrid
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Reduction Service
•Reduction software is available tor backscattering and reflectometry through portal
•Calculations will be sent to local cluster and TeraGrid
•Attempted to parallelize this calculation by distributing regions of the time-of-flight to each processor. • Each processor read only its region of the NeXus input data file and write a new file containing only that region.
•Each processor performs the data reduction on its file.
•The results are merged at the end of the calculation
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Reflectometry Data Reduction
Job Information Service
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• Daily tests of submitting multiple simultaneous remote portal jobs.
• Difficult to diagnose the problem from the globus output.
- Check the status of the computer
- Look at the output files• Some problems diagnosed:
- Updated software on a computer that required relinked executables
- Globus software setting the wrong time limit
- Batch prologue script that killed job on same core
- Long queue waits
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Conclusions
Gateways help facilities scale to a large number of users
Gateways give facilities access to high performance computing such as the TeraGrid
Gateways enable a scientific community to use community software through a common interface
Researchers are more productive if they use the same tools, use a common data format, and share data easily
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