Affiliations: Computational Science and Engineering Department,
CCLRC Daresbury Laboratory, Warrington, WA4 4AD, UK | Centre for Computational Science, Christopher Ingold
Laboratories, University College London, 20 Gordon Street, London WC1H 0AJ,
UK | Department of Physics and Astronomy, University
College London, Gower Street, London, WC1E 6BT, UK. Present address: National
e-Science Centre, e-Science Institute, 15 South College Street, Edinburgh, EH8
9AA, UK | Manchester Computing, University of Manchester, Oxford
Road, Manchester, M13 9PL, UK
Abstract: Amphiphiles are molecules with hydrophobic tails and hydrophilic
heads. When dispersed in solvents, they self assemble into complex mesophases
including the beautiful cubic gyroid phase. The goal of the TeraGyroid
experiment was to study defect pathways and dynamics in these gyroids. The UK's
supercomputing and USA's TeraGrid facilities were coupled together, through a
dedicated high-speed network, into a single computational Grid for research
work that peaked around the Supercomputing 2003 conference. The gyroids were
modeled using lattice Boltzmann methods with parameter spaces explored using
many 128^{3} and 256^{3} grid point
simulations, this data being used to inform the world's largest
three-dimensional time dependent simulation with
1024^{3}-grid points. The experiment generated some 2 TBytes
of useful data. In terms of Grid technology the project demonstrated the
migration of simulations (using Globus middleware) to and fro across the
Atlantic exploiting the availability of resources. Integration of the systems
accelerated the time to insight. Distributed visualisation of the output
datasets enabled the parameter space of the interactions within the complex
fluid to be explored from a number of sites, informed by discourse over the
Access Grid. The project was sponsored by EPSRC (UK) and NSF (USA) with
trans-Atlantic optical bandwidth provided by British Telecommunications.
