1. E-Science Centre, CCLRC Daresbury Laboratory
The GROWL Project
Rob Allan
E-Science Centre, CCLRC Daresbury Laboratory

2. Institutions need Autonomy and Security
Host – client relationship
Example solution suggested by Web server - browser
Communication must be initiated by client because of firewall around client’s institution. Can use a proxy or gateway.

3. The Grid “Client Problem”
Many clients want to access a few Grid-enabled resources
Grid Core
Consumer clients: PC, TV, video, AG
Middleware
e.g. Globus
Workplace: desktop clients
Portable clients: phones, laptop, pda, data entry…
Grid Core

4. This was presented in the JISC VRE Roadmap
Summary of Options
Provide a Grid with heavyweight functionality (Globus?) - Grid-enabled compute and data servers analogous to Web servers;
Implied need for client-server software architecture, e.g. using Web services:
Web-based portal with familiar browser
Client programming library - API in C, C++ Java, Perl, Python, R etc.
Ability to link to existing applications/ GUIs
Command-based shell interface
Drag and Drop desktop interface
Need a published set of services on Grid hosts – OGSA model, registry, semantics;
Need easy development and deployment framework for applications and client tools - encourage community contribution via an open process.
This was presented in the JISC VRE Roadmap

5. GROWL, potted History
GROWL: Grid Resources on Workstation Library
Discussion started on underground with Peter Coveney, 18/12/03 after attending the GOSC meeting convened by Tony Hey in London.
Prototype developed by RJA to expose the Globus services provided in HPCPortal as C-client Web services
Proposal to and funding by JISC under the VRE Progamme £150k for 18 months (developers at Cambridge, Daresbury, Lancaster)
SABRE-R, ESRC pilot project
Follow-on projects, GROWL will be used in CQeSS, ESRC e-Infrastructure, e-CCP, NW-GRID, etc.
Strix Nebulosa, the Great Grey Owl

6. GROWL Modules and Server
GROWL is designed to allow “heritage” applications to be Grid enabled.
Written in C/ C++ with wrappers (e.g. Fortran, R, Python…)
100% non-Java!!!
John and Dan will explain technical details in other talks.
I will quickly mention additional work on
AgentX
RCommands
Future interest:
Work with others to standardise technology and functionality
Other funding opportunities?
Standarise API (SAGA, DRMAA, etc?)
Additional modules, e.g. OGSA-DAI
WSRF?

7. AgentX Framework - Example
DL_POLY3 (CCP5) integrated with CCP1 GUI
Mappings
DL_POLY3
CONTROL
REVCON.xml
CCP1 GUI
Mappings
AgentX
Core library written in C
Wrappers for Python, Perl and Fortran
Hides the complexities of dealing with XML
Simple API
Enables straightforward exchange of information
AgentX
core
AgentX
core
CONFIG.xml
Fortran
wrapper
Python
wrapper
Standard
Ontology
Standard
Mappings

8. “Grand Challenge” science and the e-Minerals VO
Beginning to use AgentX to link together many applications, DL_POLY, Siesta, GULP etc.
Level of theory
Adsorbing surface
Contaminant
Quantum Monte Carlo
Large empirical models
Linear-scaling quantum mechanics
Organic molecules
Halogens
Metallic elements
Clays, micas
Aluminosilicates
Natural organic matter
Phosphates
Carbonates
Oxides/hydroxides
Sulphides

9. RCommands (1)
RCommands are shell tools and associated Web services for meta-data manipulation
RCommands primary use case is within e-Minerals workflow, i.e. to allow automatic insertion of meta-data as a post processing action

10. RCommands (2) Link into workflows Client Side Server Side
gSOAP
BPEL Engine
Link into workflows
SOAP
Server Side
RCommand Server Code
JDBC
Axis
Relational Database

11. Architecture RCommand Server Code
RPC Endpoints
MDE JSP,
Servlets & Beans
RCommand Server Code
Relational Database
Expose same functionality/ code base via a variety of interfaces

12. Subset of Schema Title Description Notes Start / End Dates Originator
Name Value Pairs
Title
Description
Notes
Start / End Dates
Originator
Name
URI

13. Authentication / Session
RCommand Clients
Function Domain
RCommand
Authentication / Session
Rinit
Rexit
Rpasswd
Entity Operations
Rls
Rcreate
Rrm
Parameter Operations
Rannotate
Rsearch
Permissions
Rchmod