© Geodise Project, University of Southampton, GEODISE: Grid-enabled toolkits for the Engineer Andrew Price UK e-Science Programme, Booth 2140 SC2004, Pittsburgh, USA 10 th November 2004

© Geodise Project, University of Southampton, Grid Enabled Optimisation and Design Search for Engineering (GEODISE) Simon Cox- Technical Director Southampton e-Science Centre. Grid/ W3C Technologies and High Performance Computing Andy Keane- Director of Rolls Royce/ BAE Systems University Technology Partnership in Design Search and Optimisation Mike Giles- Director of Rolls Royce University Technology Centre for Computational Fluid Dynamics Carole Goble- Ontologies and DARPA Agent Markup Language (DAML) / Ontology Inference Language (OIL) Nigel Shadbolt- Director of Advanced Knowledge Technologies (AKT) IRC BAE Systems- Engineering Rolls-Royce- Engineering Fluent- Computational Fluid Dynamics Microsoft- Software/ Web Services Intel- Hardware Compusys- Systems Integration Epistemics- Knowledge Technologies Condor- Grid Middleware

© Geodise Project, University of Southampton, The GEODISE Team Richard Boardman Sergio Campobasso Liming Chen Mike Chrystall Trevor Cooper-Chadwick Simon Cox Mihai Duta Clive Emberey Hakki Eres Matt Fairman Mike Giles Carole Goble Ian Hartney Tracey Hunt Zhuoan Jiao Andy Keane Marc Molinari Graeme Pound Colin Puleston Nicola Reader Angus Roberts Mark Scott Nigel Shadbolt Wenbin Song Paul Smart Barry Tao Lisa Telfer-Brunton Ivan Voutchkov Jasmin Wason Fenglian Xu Gang Xue

© Geodise Project, University of Southampton, Outline Description of Design Search and Optimisation GEODISE Solution Compute Toolbox Database Toolbox Applications

© Geodise Project, University of Southampton, Design Optimisation What is Engineering Design Search & Optimisation (EDSO)?  Improving designs by exploiting engineering modelling and analysis.  Systematically modifying variables in a design to increase, or reduce a quality measure (called the objective function), within certain constraints.  Involves computational and data intensive processes.

© Geodise Project, University of Southampton, Geodise Solution Bring Grid Technology to Engineers  Develop tools that are easy to learn and to use.  Integration into environments familiar to engineers (e.g. Matlab, Jython). Geodise Toolboxes Compute Toolbox – enables applications to run on the Grid. Database Toolbox – manages data produced by the grid applications. XML Toolbox – converts Matlab/Jython data structures to/from XML. Knowledge Toolbox – uses knowledge from domain experts to provide advice; tools to support function and workflow annotations. Workflow Tool – helps engineers to construct, execute, monitor and manage workflows.

© Geodise Project, University of Southampton, Compute Toolbox Architecture Matlab Environment Globus GT2 Resource GRAM Service GridFTP Service gd_jobsubmit.m Java CoG gd_getfile.m script.m GridFTP file transfer GRAM job submission

© Geodise Project, University of Southampton, Certificate Management Functions gd_certinfo Returns information about the user's certificate gd_createproxy Creates a Globus proxy certificate gd_proxyinfo Returns information about the user's proxy certificate gd_proxyquery Queries whether a valid proxy certificate exists gd_destroyproxy Destroys the local copy of the user's Globus proxy certificate

© Geodise Project, University of Southampton, Certificate Management C:\GEODISE >> gd_createproxy

© Geodise Project, University of Southampton, Certificate Management C:\GEODISE >> subject = gd_certinfo subject : C=UK,O=eScience,OU=Southampton,L=SeSC,CN=graeme pound issuer : support.ac.uk start date : Wed Sep 22 16:31:24 BST 2004 end date : Thu Sep 22 16:31:24 BST 2005 subject = /C=UK/O=eScience/OU=Southampton/L=SeSC/CN=graeme pound >> isvalid = gd_proxyinfo subject : C=UK,O=eScience,OU=Southampton,L=SeSC,CN=graeme pound,CN=proxy issuer : C=UK,O=eScience,OU=Southampton,L=SeSC,CN=graeme pound type : full legacy globus proxy strength : 512 bits timeleft : 11 h, 59 min, 30 sec isvalid = 1 >>

© Geodise Project, University of Southampton, Job Submission Functions gd_jobstatus Gets the status of a Globus GRAM job gd_jobsubmit Submits a compute job to a Globus GRAM job manager gd_jobpoll Queries the status of a Globus GRAM job until complete gd_jobkill Kills a Globus GRAM specified by a job handle gd_chmod Changes file permissions of a file on a Globus resource gd_condorsubmit Submits a job to a Condor pool via a Globus resource gd_submitunique Submits a GRAM job to a unique working directory gd_listjobs Returns all the job handles belonging to the user

© Geodise Project, University of Southampton, Job Submission C:\GEODISE >> RSL = '&(executable="/bin/date")(stdout="date.out")'; >> host = 'grid-compute.oesc.ox.ac.uk'; >> jobhandle = gd_jobsubmit(RSL, host) jobhandle = >> isdone = gd_jobpoll(jobhandle) isdone = 1 >>

© Geodise Project, University of Southampton, GridFTP File Transfer gd_getfile Retrieves a remote file using GridFTP gd_putfile Puts a remote file using GridFTP gd_transferfile Performs a third-party file transfer using GridFTP gd_makedir Creates a remote directory using GridFTP gd_listdir Lists the contents of a directory on a GridFTP resource gd_fileexists Tests the existence of files on a Globus resource gd_rmdir Deletes a remote directory using GridFTP gd_rmfile Deletes a remote file using GridFTP gd_rmuniquedir Deletes a remote directory and its contents

© Geodise Project, University of Southampton, File Transfer C:\GEODISE >> exists = gd_fileexists(host, 'date.out') exists = 1 >> gd_getfile(host,'date.out','localfile.txt'); >> type('localfile.txt') Mon Oct 25 09:52:46 BST 2004 >> gd_rmfile(host, 'date.out'); >> exists = gd_fileexists(host, 'date.out') exists = 0 >>

© Geodise Project, University of Southampton, Data Management Challenges Data may be generated from distributed applications running on the Grid Traditionally data stored on file systems with little descriptive information – hard to find and share. Engineers may want to access the data from distributed locations.

© Geodise Project, University of Southampton, Need Metadata Globus Server Archive Files Archive Data Structures Database Archive Metadata Locate Files Query Retrieve Files Retrieve Structures Metadata obj=2 airfoil cad x.y.z = 43

© Geodise Project, University of Southampton, Database Toolbox Overview Store data with descriptive information  Standard and application specific metadata.  Query over metadata to easily locate required data.  Data retrieval based on ID rather than location. Familiar interface for engineers  Wrap toolbox as Matlab/Jython functions – easy integration.  Can be used in Matlab/Jython scripts – popular among engineers. Support data aggregation (data groups) concept. Central and local databases (shared vs. personal). Secure Web service access to central database over SSL.  Certificate-based authentication and authorisation.

© Geodise Project, University of Southampton, Architecture

© Geodise Project, University of Southampton, Database Toolbox Storage serviceExample: %Archive data: >> fileID = gd_archive('C:\input.dat'); %Retrieve data: >> gd_retrieve(fileID, 'E:\tmp' ) ans = E:\tmp\input.dat Metadata serviceExample: %Define metadata and archive file: >> m.grids = 1; >> m.turb_model = 'sa'; >> fileID = gd_archive('C:\input.dat', m); Query serviceExample: >> r = gd_query('standard.userID = me & grids < 2'); >> gd_display(r): standard.userID = me standard.ID = input_dat_8a ad2d-4055-aad9-a1 grids = 1

© Geodise Project, University of Southampton, Applications - Geodise Negative Scarf Inlet Conventional Inlet 0 12 CFD 3D engine nacelle optimisation Goal - reduce ground noise generated by fan when plane takes off. Optimise aerodynamic performance when scarf angle is varied.

© Geodise Project, University of Southampton, Applications - GEM Large number of designs, parameters and solutions. Query for a particular data range to post- process. Electromagnetic optimisation Transmission of light properties through a photonic crystal. Parameters are radius of holes and light wavelength.

© Geodise Project, University of Southampton, Applications – GENIE GENIE supports environmental scientists modelling long term climate change. Optimising a parameterised model over a multi-dimensional state space. Database used for monitoring, sharing, post-processing and fault tolerance. Tuning Earth system model components Default Tuned Target

© Geodise Project, University of Southampton, Summary Design Search and Optimisation Computation/ Middleware  Compute Toolkit Globus & Condor Using UK Level 2 Grid  Workflow in Matlab Database  XML Toolkit  Database Toolkit Archive for Files Archive for Metadata Query & Retrieve Geodise toolkits exploited by a variety of applications “Build complex things from lots of simple things”