1. Daresbury Laboratory Enabling Science with Grid Technology Jamie Rintelman, Kerstin Kleese-Van Dam, Rik Tyer STFC-Daresbury Laboratory; Daresbury, Cheshire, UK

2. Daresbury Laboratory Who am I? STFC Daresbury laboratory –eScience Dept - Computational Science and Engineering Dept Liaison Chemist – Specializing in Quantum Chemistry, electronic structure theory, GAMESS

3. Daresbury Laboratory Traditional Way of Working eMinerals Grid Computing Framework –Background on eMinerals Program –Grid Computing Framework Input preparation Monty - bulk job submission RMCS - integrated compute/data/metadata framework Rgem - analysis of results Scientific Examples –QDGA –BTG –eMinerals

4. Daresbury Laboratory Traditional Way of Working I Files on local computer Check for available remote resource Comp01 Comp02 Comp04 Comp03

5. Daresbury Laboratory Traditional Way of Working I Files on local computer Check for available remote resource Comp01 Comp02 Comp04 Comp03

6. Daresbury Laboratory Traditional Way of Working I Files on local computer SCP files over Comp01 Comp03

7. Daresbury Laboratory Traditional Way of Working I Run job Comp01 Comp03 Output files on remote resource

8. Daresbury Laboratory Traditional Way of Working I Check on progress (many times?) Comp01 Comp03 Output files on remote resource

9. Daresbury Laboratory Traditional Way of Working I SCP files back Comp01 Comp03 Output files on remote resource

10. Daresbury Laboratory Traditional Way of Working I Files on local computer Comp01 Comp03

11. Daresbury Laboratory Traditional Way of Working II Collaborator asks for files Email collaborator with files or with location of files Find files Place them on ftp server, or put in email

12. Daresbury Laboratory eMinerals / RMCS framework A new way of working

13. Daresbury Laboratory eMinerals Project NERC funded Collaborators throughout the UK Pragmatic approach to development = Science Driven

14. Daresbury Laboratory The eMinerals team

15. Daresbury Laboratory eMinerals Project - Scope Set of tools to facilitate scientific work –Building and configuring grids –Job submission tools –Data management –Metadata management –Data processing / Information extraction –Simulation output visualization

16. Daresbury Laboratory eMinerals Project - Scope Set of tools to facilitate scientific work –Building and configuring grids –Job submission tools –Data management –Metadata management –Data processing / Information extraction –Simulation output visualization

17. Daresbury Laboratory RMCS Framework Components: –Input Preparation –Bulk Job Submission –Running Jobs –Analysis of Results Additional Building Blocks: –Storage Resource Broker (SRB) - Data Storage and Collaborative Sharing –AgentX - XML data, sharing between programs, metadata capture (developed by Phil Couch, STFC)

18. Daresbury Laboratory Input preparation Bespoke scripts to automate generation of input files for parameter sweep type calculations Template input Simulation

19. Daresbury Laboratory Monty - Bulk Job Submission -set up structure in SRB for staging of input files and binary; storage of output files -set up structure in database for metadata capture -submit jobs to RMCS SRB Metadata Database RMCS Monty

20. Daresbury Laboratory Metadata Database Study Data Set Data Objects (i.e. “parameters”) Data Set Metadata in database are divided into study, data set, and data object Study = entire proj Data Set = group of calculations Data Objects = piece of data from each calculation

21. Daresbury Laboratory

22. RMCS - integrated compute/ data/ metadata framework 3 tier model Client tools GUIs (SOAP library), Command Line Tools (gSOAP) RMCS Server The Grid

23. Daresbury Laboratory “The Grid” so far eMinerals MiniGrid Northwest Grid National Grid Service The Grid Cambridge Condor Pool Scarf Cluster (coming soon)

24. Daresbury Laboratory RMCS - integrated compute/data/metadata framework 1.Meta-schedule 2.Stage input files and binary 3.Run job/submit to batch queue 4.Transfer output to SRB 5.Use Rcommands + AgentX to put metadata into database /extract XML data if available

25. Daresbury Laboratory Rgem - Collect Results -Analyze Results -Collect parameters from a chosen dataset -> tab separated file -> graph Data Set Data Objects

26. Daresbury Laboratory Scientific Examples Quantum Directed Genetic Algorithm Transition metal oxides, Perovskites eMinerals

27. Daresbury Laboratory Quantum Directed Genetic Algorithm (QDGA) Marcus Durant (Univ of Northumbria), Jens Thomas (STFC- Daresbury) The QDGA project uses a genetic algorithm to try and determine an optimal catalyst for the conversion of nitrogen (N 2 ) to hydrazine (N 2 H 4 )

28. Daresbury Laboratory Template Input GAMESS- UK

29. Daresbury Laboratory Template Input GAMESS- UK BespokeScripts DFT Transition State Search

30. Daresbury Laboratory Template Input GAMESS- UK Monty SRB Input files + binary Output files Create directory structure BespokeScripts DFT Transition State Search

31. Daresbury Laboratory Template Input GAMESS- UK Monty SRB Input files + binary Output files Create metadata containers in database BespokeScripts DFT Transition State Search Metadata Database

32. Daresbury Laboratory Template Input GAMESS- UK Monty RMCS Submit jobs via RMCS SRB Input files + binary Output files BespokeScripts DFT Transition State Search Metadata Database

33. Daresbury Laboratory Template Input GAMESS- UK DFT Transiti on State Search RMCS SRB Input files GAMES- UK binary Metadata Database NWGrid (Daresbury, Manchester, Liverpool, Lancaster) Stage input files + binary

34. Daresbury Laboratory Template Input GAMESS- UK DFT Transiti on State Search RMCS SRB Input files GAMES- UK binary NWGrid (Daresbury, Manchester, Liverpool, Lancaster) Metaschedule Submit to batch queues Metadata Database

35. Daresbury Laboratory Template Input GAMESS- UK DFT Transiti on State Search RMCS NWGrid (Daresbury, Manchester, Liverpool, Lancaster) Transfer output to SRB SRB Input files GAMES- UK binary Output files Metadata Database

36. Daresbury Laboratory Template Input GAMESS- UK DFT Transiti on State Search RMCS NWGrid (Daresbury, Manchester, Liverpool, Lancaster) SRB Input files GAMES- UK binary Output files Metadata Database Using AgentX and Rcommands, place metadata in database

37. Daresbury Laboratory Template Input GAMESS- UK DFT Transiti on State Search NWGrid (Daresbury, Manchester, Liverpool, Lancaster) SRB Input files GAMES- UK binary Output files Rgem Collect and plot Total Energy from each optimized geometry Metadata Database

38. Daresbury Laboratory Template Input GAMESS- UK DFT Transiti on State Search NWGrid (Daresbury, Manchester, Liverpool, Lancaster) SRB Input files GAMES- UK binary Output files Rgem Collect and plot Total Energy from each optimized geometry RMCS Monty BespokeScripts Metadata Database

39. Daresbury Laboratory Transition metal oxides; Perovskites (e.g. LaMnO 3 ) Band Theory Group; W. Temmerman, M. Lueders, L. Petit, R. Tyer XML data Simulation XML data XML data XML data AgentX Database RGem RCommands Use of RMCS Framework with XML output allows each of these steps to be linked together seamlessly

40. Daresbury Laboratory “Grand Challenge” science and the eMinerals VO 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 PhosphatesCarbonates Oxides/hydroxides Sulphides

41. Daresbury Laboratory Some Recent eMinerals Projects Calculation of compressibility of diopside (CaMgSi2O6) between 0 and 22 Gpa - Andrew Walker Equation of State of Silica Glass - Andrew Walker Adsorption of Polychlorinated Dibenzo- p-Dioxins (PCDDs) onto Mineral Surfaces - Kat Austen

42. Daresbury Laboratory GCOMS: (Proudman Oceanographic Laboratory) Global Coastal Ocean Modelling System 37% of the Earth’s population live within 100km of the coast Shelf seas are 7% of ocean area but account for up to 30% of production Shelf seas modify and transport terrestrial inputs: freshwater, nutrients, pollutants Strong role in dense water formation, mixing on slopes etc. Shelf seas are omitted or poorly resolved in global ocean models ……… ….... but they are a disproportionately important part of the earth system

43. Daresbury Laboratory acknowledgements Cambridge eMinerals Group - Prof. Martin Dove, Kat Austen, Andrew Walker, Richard Bruin STFC eScience - Rik Tyer, Kerstin Kleese Van Dam, Rob Allan, Phil Couch STFC CSED - Jens Thomas, Martin Lueders, Walter Temmerman