This page contains a list of all publications which include results garnered from
the simulations run on the HPCx system.
- First Principles Simulations of Direct Co-existence
of Solid and Liquid Aluminium, Dario Alfe,
Phys. Rev. Lett., submitted, 2002.
First principles calculations based on density functional theory, with
generalised gradient corrections and ultrasoft pseudopotentials, have
been used to simulate solid and liquid aluminium in direct co-existence
at zero pressure. Simulations have been carried out on systems
containing up to 1000 atoms for 15 ps. The points on the melting curve
extracted from these simulations are in very good agreement with
previous calculations, which employed the same electronic structure method
but used an approach based on the explicit calculation of free energies.
- HPCx: A New Resource for UK Computational Science,
M. Ashworth, I.J. Bush, M.F. Guest. M. Plummer, A.G. Sunderland,
S. Booth, D.S. Henty, L. Smith and K. Stratford,
Proceedings of HPCS'2003, Canada, 11th-14th May 2003.
We introduce HPCx - the UK's new National HPC Service - which aims to
deliver a world-class service for capability computing to the UK scientific
community. HPCx is targeting an environment that will both result in
world-leading science and address the challenges involved in scaling existing
codes to the capability levels required. Close working relationships with
scientific consortia and user groups throughout the research process will be a
central feature of the service. A significant number of key user applications
have already been ported to the system. We present initial benchmark results
from this process and discuss the optimisation of the codes and the performance
levels achieved. We find a range of performance with some algorithms scaling
far better than others.
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