Environment from the molecular level:

1. Environment from the molecular level: An e-science proposal for modelling the atomistic processes involved in environmental issues

2. Scales of Earth modelling From global ... … to molecular

3. Molecular environmental issues Radioactive waste disposal Pollution: molecules and atoms on mineral surfaces Crystal dissolution and weathering Crystal growth and scale inhibition

4. Molecular environmental issues Radioactive waste disposal Pollution: molecules and atoms on mineral surfaces Crystal dissolution and weathering Crystal growth and scale inhibition

5. Molecular simulation models QMC Quantum mechanics with plane-wave basis functions SIESTA, CRYSTAL Quantum mechanics with localised basis functions Detailed accuracy DL_POLY, METADISE Models with empirical potentials Integration of methodologies can combine all advantages GUESS Achievable length/time scale

6. Molecular modelling in UK

7. University of Reading Royal Institution

8. E-science centres: University of Reading Royal Institution

9. Bill Smith Kerstin Kleese Rob Allan Martyn Guest John Brodholt David Price Steve Parker Richard Catlow Kate Wright Wolfgang Emmerich Anthony Finkelstein Emilio Artacho Martin Dove Nora de Leeuw Vasil Alexandrov

10. Kerstin Kleese Rob Allan Steve Parker E-science Bill Smith Martyn Guest Emilio Artacho Martin Dove John Brodholt David Price Nora de Leeuw Vasil Alexandrov Wolfgang Emmerich Anthony Finkelstein Richard Catlow Kate Wright

11. Bill Smith Martyn Guest Steve Parker Applications Rob Allan Kerstin Kleese Emilio Artacho Martin Dove John Brodholt David Price Nora de Leeuw Vasil Alexandrov Wolfgang Emmerich Anthony Finkelstein Richard Catlow Kate Wright

12. Kerstin Kleese Rob Allan Martyn Guest GRID Bill Smith Emilio Artacho Martin Dove Steve Parker John Brodholt David Price Nora de Leeuw Vasil Alexandrov Wolfgang Emmerich Anthony Finkelstein Richard Catlow Kate Wright

13. Kerstin Kleese David Price Steve Parker E-Science Martin Dove, Director Applications GRID

14. Example of radioactive waste encapsulation Motivation: Search for long-term matrix for encapsulation of high-grade waste Possibility of ceramic matrix based on “learning from nature” Simulations can reveal underlying physics of radiation damage Methodology: Large-scale molecular dynamics with empirical potentials Analysis using animations E-science requirements: Larger faster simulations for parametric studies GRID-enabled use of available compute/data resources Data-mining tools with visualisation

15. Example of radioactive waste encapsulation DELETE THIS TEXT AND “INSERT/MOVIE/FROM FILE” zir30_2.mpeg HERE

16. Grid Middleware and Tools Integrating existing tools for molecular environmental applications: • Globus and GT2 (Argonne, USC, support from CLRC) • Grid toolkit • security, resource discovery • HARNESS (Oak Ridge, Reading, Emory) • heterogenous environment for plug-in applications • Fault tolerant MPI/ PVM • CCF and CCTL (Reading and Emory) • collaborative working, visualisation and steering • Web-based application portals (CLRC) • Data management and visualisation (CLRC and Reading)

17. GSI GridFTP Globus Integrated Portal Architecture Generic portal design using Globus and Web Services: Data Systems DataPortal Web Services Web Services HPCPortal Web Services Visualisation HPC Systems Working with GGF Grid Computing Environments Research Group

18. Example Grid Testbed IBM PPC (AIX, MyProxy, server) IBM cluster (Power, AIX, Web server) Beowulf (Pentium, Linux, PBS) LoadLeveler Commodity cluster (Alpha, Linux, PBS) IBM SP (Power, Loadleveler) Globus/ GT2/ HARNESS Condor SUN cluster (UltraSparc, Solaris, Condor, MDS)

19. Active Grid Services Web-based interfaces to generic Grid services using the Globus C API Develop Portal for molecular simulations: • Login/ logout • file transfer • temporary workspace • job submission • user profile management Compare to commercial Web services for B2B

20. Data Management • Use data to enhance understanding and streamline research procedures • Metadata creation and use • Automatic retrieval and archival of results • populate database • Mining and Fusion • e.g. different simulations for different length scales • simulation plus experimental data • Analysis, comparison with simulation • Visualisation

21. Data Processing and Collaboration on a Grid: • Tools: • Amira • CCF/ CCTL • CORE • COVISE • HARNESS • ManiCoral • VIVRE Collaborative Working and Visualisation Example shows COVISE: UK collaboration with HLRS Stuttgart

22. Collaborative Computing Frameworks Architecture • Collaborative Computing Frameworks (CCF): a suite of software systems, communications protocols and tools to enable collaborative, computer-based cooperative work • The CCF constructs a virtual work environment on multiple Internet connected computer systems to form a collaboratory • Collaborative Computing Transport Layer (CCTL): communication fabric that underlies the CCF • Plugin to HARNESS environment supporting distributed MPI/PVM environment, steering and metacomputing Applications CCF Tools ... Chat CB SW Audio DSM Virtual Desktop CCFDS CCFCF CCSM CCFX CCF(naming, white pages, uniform API) CCTL(multiway transport groups QoS) Internet (UDP,IP mcast), ATM etc

23. Assessment criteria • The technological challenge to be tackled  • The scientific research issues to be addressed  • How the research underpins NERC's broader vision of Earth System Science  • The nature of the research team  • Management arrangements  • International links/competitiveness  • Involvement of industry and other partners  • Potential for growth and capacity building  • Deliverables  • Exploitation and wider application 