arXiv subjects

A. R. Porter

Publications and source records attributed to A. R. Porter.

5 recordsLinked to original sources

arXiv2019

LFRic: Meeting the challenges of scalability and performance portability in Weather and Climate models

This paper describes LFRic: the new weather and climate modelling system being developed by the UK Met Office to replace the existing Unified Model in preparation for exascale computing in the 2020s. LFRic uses the GungHo dynamical core and runs on a semi-structured cubed-sphere mesh. The design of the supporting infrastructure follows object orientated principles to facilitate modularity and the use of external libraries where possible. In particular, a `separation of concerns' between the science code and parallel code is imposed to promote performance portability. An application called PSyclone, developed at the STFC Hartree centre, can generate the parallel code enabling deployment of a single source science code onto different machine architectures. This paper provides an overview of the scientific requirement, the design of the software infrastructure, and examples of PSyclone usage. Preliminary performance results show strong scaling and an indication that hybrid MPI/OpenMP performs better than pure MPI.

cs.DC↗

arXiv2006

Coupled applications on distributed resources

Coupled models are set to become increasingly important in all aspects of science and engineering as tools with which to study complex systems in an integrated manner. Such coupled, hybrid simulations typically communicate data between the component models of which they are comprised relatively infrequently, and so a Grid is expected to present an ideal architecture on which to run them. In the present paper, we describe a simple, flexible and extensible architecture for a two-component hybrid molecular-continuum coupled model (hybrid MD). We discuss its deployment on distributed resources and the extensions to the RealityGrid computational-steering system to handle coupled models.

physics.comp-ph↗

arXiv2003

Steering in computational science: mesoscale modelling and simulation

This paper outlines the benefits of computational steering for high performance computing applications. Lattice-Boltzmann mesoscale fluid simulations of binary and ternary amphiphilic fluids in two and three dimensions are used to illustrate the substantial improvements which computational steering offers in terms of resource efficiency and time to discover new physics. We discuss details of our current steering implementations and describe their future outlook with the advent of computational grids.

physics.comp-ph↗

arXiv1999

Muonium as a hydrogen analogue in silicon and germanium; quantum effects and hyperfine parameters

We report a first-principles theoretical study of hyperfine interactions, zero-point effects and defect energetics of muonium and hydrogen impurities in silicon and germanium. The spin-polarized density functional method is used, with the crystalline orbitals expanded in all-electron Gaussian basis sets. The behaviour of hydrogen and muonium impurities at both the tetrahedral and bond-centred sites is investigated within a supercell approximation. To describe the zero-point motion of the impurities, a double adiabatic approximation is employed in which the electron, muon/proton and host lattice degrees of freedom are decoupled. Within this approximation the relaxation of the atoms of the host lattice may differ for the muon and proton, although in practice the difference is found to be slight. With the inclusion of zero-point motion the tetrahedral site is energetically preferred over the bond-centred site in both silicon and germanium. The hyperfine and superhyperfine parameters, calculated as averages over the motion of the muon, agree reasonably well with the available data from muon spin resonance experiments.

cond-mat↗

arXiv1997

Influence of Dynamics on Magic Numbers for Silicon Clusters

We present the results of over 90 tight-binding molecular-dynamics simulations of collisions between three- and five-atom silicon clusters, at a system temperature of 2000K. Much the most likely products are found to be two 'magic' four-atom clusters. We show that previous studies, which focused on the equilibrium binding energies of clusters of different sizes, are of limited relevance, and introduce a new effective binding energy which incorporates the highly anharmonic dynamics of the clusters. The inclusion of dynamics enhances the magic nature of both Si4 and Si6 and destroys that of Si7.

physics.atm-clus↗