TYC team gets time on world #1 supercomputer

The proposal by Dario Alfe, Angelos Michaelides and Mike Gillan is to use quantum Monte Carlo calculations with the CASINO code, in combination with quantum chemistry methods, to produce benchmark results for the binding energy curves of water and other molecules to a number of surfaces, including graphene, sodium chloride, magnesium oxide and copper. The 20 million core-hours allocated to the project is expected to yield adsorption energies of unprecedented accuracy.

The Jaguar machine currently (January 2010) has about 250,000 cores, and tests by the team show that parallel scaling of CASINO is excellent up to 20,000 cores, and is acceptable up to 40,000 cores. Using dCSE support from EPSRC, work is in progress to improve the parallel scaling still further.