geWorkbench caGrid TeraGrid Integration Scott Oster Ohio State University – Dept. of Biomedical Informatics Christine Hung Columbia University – JCSB/C2B2 caBIG Architecture Face-to-Face Salt Lake City, UT January 2008

Agenda Overview (5 min) Introduction on TeraGrid Workgroup Background on geWorkbench and geWorkbench/caGrid/TeraGrid Project Technology (10 min) Steps to establishing geWorkbench/caGrid/TeraGrid Interface Use of caGrid Security (GTS, Grid Grouper, Dorian, CDS) Workflow and communications between services Demo (5 min) Discussion (5 min)

Team Members geWorkbench (Columbia University) Christine Hung Kiran Keshav caGrid (Ohio State University) Scott Oster Stephen Langella caGrid/TeraGrid (Argonne National Laboratory) Ravi Madduri TeraGrid (Argonne National Laboratory) Stuart Martin Management Aris Floratos (Columbia University) Krishnakant Shanbhag (Argonne National Laboratory) Michael Keller (Booz Allen Hamilton) Patrick McConnell (Duke University) Nancy Wilkins-Diehr (San Diego Supercomputer Center)

Overview Primary problem to address Lack of infrastructure and operating procedures to support high performance computing needs of caBIG Overarching goals Regular caGrid services will run as caGrid/TeraGrid gateways services Virtualize TeraGrid resources (both compute and storage) Approach: labor divided between domain and technical tasks Use cases will be drafted to identify the needs of the community Existing TeraGrid Gateway projects will be surveyed to identify lessons learned and potential technology for reuse Demonstrate approach through working prototype Document best practices and develop “cookbook”

TeraGrid Overview Characteristics: > 250 teraflops of computing capability >30 petabytes of online and archival data storage high-performance networks Mechanics: Prospective users request allocation of HPC resources to a review committee Allocations are granted, and credentials are issued Jobs are run with credentials and resource usage is billed to the allocation “TeraGrid is an open scientific discovery infrastructure combining leadership class resources at nine partner sites to create an integrated, persistent computational resource.”

caGrid Gateway Service Overview caGrid service running in the caBIG™ environment which acts as a bridge or proxy to TeraGrid resources for a subset of caBIG™ users should meet Gold compatibility requirements Created for a specific scientific scenario: abstracts away the details of leveraging TeraGrid for performance intensive operations uses domain-specific operations and data types has access to TeraGrid allocation Alleviates the need for caBIG™ users to: understand the complexities of TeraGrid (or HPC systems) obtain TeraGrid accounts/allocations

geWorkbench – a Platform for Integrated Genomics Integrated genomics analysis application Support for gene expression data, sequences, pathways, and structure 50+ visualization and analysis modules Access to local and remote data sources and analytical services Integration with biological annotation sources Development Platform Open source Java based Component architecture Facilitates customization

geWorkbench – a Platform for Integrated Genomics Large collection of components Data parsers: Affy MAS/GCOS (txt and CEL), Genepix, RMA, FASTA, caArray, PDB. Data Management: Project folders, marker/sequence/array groups. Visualization: Dendrograms, color mosaics, scatter plots, SOM clusters, BLAST results, dot matrices. Analyses: Hierarchical clustering, t-test, SVM, ARACNE, MEDUSA. MatrixREDUCE. 3rd Party components: Cytoscape, GoMiner, GeneWays, GenePattern, MEV. Complete list at

geWorkbench – a Platform for Integrated Genomics

geWorkbench – Graphical User Interface Projects Area Selection Area Visualization Area Command Area

Clustering

caGrid Service

TeraGrid Aware caGrid Service

Creating the Gateway Service Manually stage the binary (jar file) on TeraGrid Takes in.ser files as input Produces results also in a.ser file Used the RAVi plugin for Introduce to create the gateway service Gateway gridFTPs input data and parameters from geWorkbench to TeraGrid geWorkbench passes input to the gateway in geWorkbench’s native format (caDSR compliant) Gateway serializes the input before gridFTPing to TeraGrid Gateway invokes the staged binary Gateway gridFTPs results back to geWorkbench Gateway deserializes the result file Gateway returns results to geWorkbench in its native format Gateway service is a secured caGrid service which in turn invokes TeraGrid with a caBIG community account

Steps to establishing geWorkbench/caGrid/TeraGrid Interface

caGrid Security (GTS, Grid Grouper, Dorian, CDS) e=GAARDS:Main

Workflow and Communications Between Services

Special Thanks caGrid (Security Services) Scott Oster Stephen Langella caGrid(RAVi Plugin, Gateway Service) Ravi Madduri

Demo and Discussions

Steps to establishing geWorkbench/caGrid/TeraGrid Interface

caGrid Security (GTS, Grid Grouper, Dorian, CDS) e=GAARDS:Main

caGrid Security (GTS, Grid Grouper, Dorian, CDS) e=GAARDS:Main

caGrid Security (GTS, Grid Grouper, Dorian, CDS)