Leveraging HTC for UK eScience with very large Condor pools: demand for transforming untapped power into results

We provide an insight into the demand from the UK eScience community for very large HighThroughput Computing resources and provide an example of such a resource in current productionuse: the 930-node eMinerals Condor pool at UCL. We demonstrate the significant benefits thisresource has provided to UK eScientists via quickly and easily realising results throughout a rangeof problem areas. We demonstrate the value added by the pool to UCL I.S infrastructure andprovide a case for the expansion of very large Condor resources within the UK eScience Gridinfrastructure. We provide examples of the technical and administrative difficulties faced whenscaling up to institutional Condor pools, and propose the introduction of a UK Condor/HTCworking group to co-ordinate the mid to long term UK eScience Condor development, deploymentand support requirements, starting with the inaugural UK Condor Week in October 2004

Modeling the melting of multicomponent systems: the case of MgSiO3 perovskite under lower mantle conditions

Knowledge of the melting properties of materials, especially at extreme pressure conditions, represents a long-standing scientific challenge. For instance, there is currently considerable uncertainty over the melting temperatures of the high-pressure mantle mineral, bridgmanite (MgSiO3-perovskite), with current estimates of the melting T at the base of the mantle ranging from 4800 K to 8000 K. The difficulty with experimentally measuring high pressure melting temperatures has motivated the use of ab initio methods, however, melting is a complex multi-scale phenomenon and the timescale for melting can be prohibitively long. Here we show that a combination of empirical and ab-initio molecular dynamics calculations can be used to successfully predict the melting point of multicomponent systems, such as MgSiO3 perovskite. We predict the correct low-pressure melting T, and at high-pressure we show that the melting temperature is only 5000 K at 120 GPa, a value lower than nearly all previous estimates. In addition, we believe that this strategy is of general applicability and therefore suitable for any system under physical conditions where simpler models fail

Condor services for the Global Grid:interoperability between Condor and OGSA

In order for existing grid middleware to remain viable it is important to investigate their potentialfor integration with emerging grid standards and architectural schemes. The Open Grid ServicesArchitecture (OGSA), developed by the Globus Alliance and based on standard XML-based webservices technology, was the first attempt to identify the architectural components required tomigrate towards standardized global grid service delivery. This paper presents an investigation intothe integration of Condor, a widely adopted and sophisticated high-throughput computing softwarepackage, and OGSA; with the aim of bringing Condor in line with advances in Grid computing andprovide the Grid community with a mature suite of high-throughput computing job and resourcemanagement services. This report identifies mappings between elements of the OGSA and Condorinfrastructures, potential areas of conflict, and defines a set of complementary architectural optionsby which individual Condor services can be exposed as OGSA Grid services, in order to achieve aseamless integration of Condor resources in a standardized grid environment

Habitable Planets: Interior Dynamics and Long-Term Evolution

Here, the state of our knowledge regarding the interior dynamics and evolution of habitable terrestrial planets including Earth and super-Earths is reviewed, and illustrated using state-of-the-art numerical models. Convection of the rocky mantle is the key process that drives the evolution of the interior: it causes plate tectonics, controls heat loss from the metallic core (which generates the magnetic field) and drives long-term volatile cycling between the atmosphere/ocean and interior. Geoscientists have been studying the dynamics and evolution of Earth's interior since the discovery of plate tectonics in the late 1960s and on many topics our understanding is very good, yet many first-order questions remain. It is commonly thought that plate tectonics is necessary for planetary habitability because of its role in long-term volatile cycles that regulate the surface environment. Plate tectonics is the surface manifestation of convection in the 2900-km deep rocky mantle, yet exactly how plate tectonics arises is still quite uncertain; other terrestrial planets like Venus and Mars instead have a stagnant lithosphere- essentially a single plate covering the entire planet. Nevertheless, simple scalings as well as more complex models indicate that plate tectonics should be easier on larger planets (super-Earths), other things being equal. The dynamics of terrestrial planets, both their surface tectonics and deep mantle dynamics, change over billions of years as a planet cools. Partial melting is a key process influencing solid planet evolution. Due to the very high pressure inside super-Earths' mantles the viscosity would normally be expected to be very high, as is also indicated by our density function theory (DFT) calculations. Feedback between internal heating, temperature and viscosity leads to a superadiabatic temperature profile and self-regulation of the mantle viscosity such that sluggish convection still occur

Grid tool integration within the eMinerals Project

In this article we describe the eMinerals mini grid, which is now running in production mode. Thisis an integration of both compute and data components, the former build upon Condor, PBS and thefunctionality of Globus v2, and the latter being based on the combined use of the Storage ResourceBroker and the CCLRC data portal. We describe how we have integrated the middleware components,and the different facilities provided to the users for submitting jobs within such an environment. We willalso describe additional functionality we found it necessary to provide ourselves

The discontinuous effect of pressure on twin boundary strength in MgO

Abstract: MgO makes up about 20% of the Earth’s lower mantle; hence, its rheological behaviour is important for the dynamics and evolution of the Earth. Here, we investigate the strength of twin boundaries from 0 to 120 GPa using DFT calculations together with structure prediction methods. As expected, we find that the energy barrier and critical stress for shear-coupled migration of the 310/[001] interface vary strongly with pressure. However, what is surprising is that the twin boundary also exhibits sudden strong discontinuities in strength which can both weaken and strengthen the boundary with increasing pressure. Since twin boundary migration is a proposed mechanism for both deformation and seismic attenuation in MgO, these results may suggest that MgO can undergo sudden changes in rheology due to transitions in grain boundary structure. The multiplicity of interfaces, however, necessitates the need for further studies to examine the role that phase changes in grain boundary structure play in mediating polycrystalline plasticity in the Earth