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eMinerals in the international context

Martin DoveDepartment of Earth Sciences, University of Cambridge

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Who are we; what do we do?

We study environmental processes at the molecular level, e.g. how pollutants bind to soils

We run molecular-scale simulations in combinatorial studies – grids are perfect for this

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Elements of escience

Computing grids

Data grids

Collaborative grids

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eMinerals integrated compute/data minigrid

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eMinerals minigrid: compute component

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eMinerals minigrid: data and SRB component

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Working in a wider context: it is about

the interface

GSI authentication

Provides an easy interface to (pre-WS) Globus via Condor-G

Integrates with the SRB for data management

Uses a standard metascheduling approach

Automatic metadata collection

Access from the desktop via a web services wrapping

Our scientists access our minigrid using our “my_condor_submit” tool

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Working in a wider context: it is about

the interface

External grid resources have a correct implementation of (pre-WS) Globus

External grid resources have working job managers

External grid resources maintain an up-to-date gridmap file

External grid resources are prepared to install SRB client tools (Scommands) and our metadata tools

Firewalls are configured to allow access

The interface is easy to generalise to a wider context (examples are NGS and NWGrid) provided:

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Data and information management

Collaboration requires sharing of information

Increasingly we modify our codes to generate XML output files (CML: Chemical Markup Language): relatively easy to do

XML facilitates our automatic metadata collection

We have developed tools to enable collaborators to view the information content in XML files via XML to XHTML and SVG transformations, and embedded CML-aware java applets

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Collaborative tools: Desktop access grid

Use of desktop Access Grid for collaboration, augmented by instant messaging

Use of Multicast Application Sharing Tool to support collaborative

working

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Summary

Usability within a wider context can work provided we all keep to recognised standards