Controlling the computational modes of the arbitrarily structured C-grid

The arbitrarily structured C-grid, TRiSK (Thuburn, Ringler, Skamarock and Klemp, 2009, 2010) is being used in the ``Model for Prediction Across Scales'' (MPAS) and is being considered by the UK Met Office for their next dynamical core. However the hexagonal C-grid supports a branch of spurious Rossby modes which lead to erroneous grid-scale oscillations of potential vorticity (PV). It is shown how these modes can be harmlessly controlled by using upwind-biased interpolation schemes for PV. A number of existing advection schemes for PV are tested, including that used in MPAS, and none are found to give adequate results for all grids and all cases. Therefore a new scheme is proposed; continuous, linear-upwind stabilised transport (CLUST), a blend between centred and linear-upwind with the blend dependent on the flow direction with respect to the cell edge. A diagnostic of grid-scale oscillations is proposed which gives further discrimination between schemes than using potential enstrophy alone and indeed some schemes are found to destroy potential enstrophy while grid-scale oscillations grow. CLUST performs well on hexagonal-icosahedral grids and unrotated skipped latitude-longitude grids of the sphere for various shallow water test cases. Despite the computational modes, the hexagonal icosahedral grid performs well since these modes are easy and harmless to filter. As a result TRiSK appears to perform better than a spectral shallow water model.

Grid warehousing of molecular dynamics protein unfolding data

With the increasing awareness of protein folding disorders, the explosion of genomic information, and the need for efficient ways to predict protein structure, protein folding and unfolding has become a central issue in molecular sciences research. Molecular dynamics computer simulations are increasingly employed to understand the folding and unfolding of proteins. Running protein unfolding simulations is computationally expensive and finding ways to enhance performance is a grid issue on its own. However, more and more groups run such simulations and generate a myriad of data, which raises new challenges in managing and analyzing these data. Because the vast range of proteins researchers want to study and simulate, the computational effort needed to generate data, the large data volumes involved, and the different types of analyses scientists need to perform, it is desirable to provide a public repository allowing researchers to pool and share protein unfolding data. This paper describes efforts to provide a grid-enabled data warehouse for protein unfolding data. We outline the challenge and present first results in the design and implementation of the data warehouse.

Grid computing solutions for distributed repositories of protein folding and unfolding simulations

The P-found protein folding and unfolding simulation repository is designed to allow scientists to perform analyses across large, distributed simulation data sets. There are two storage components in P-found: a primary repository of simulation data and a data warehouse. Here we demonstrate how grid technologies can support multiple, distributed P-found installations. In particular we look at two aspects, first how grid data management technologies can be used to access the distributed data warehouses; and secondly, how the grid can be used to transfer analysis programs to the primary repositories --- this is an important and challenging aspect of P-found because the data volumes involved are too large to be centralised. The grid technologies we are developing with the P-found system will allow new large data sets of protein folding simulations to be accessed and analysed in novel ways, with significant potential for enabling new scientific discoveries.

P-found: grid-enabling distributed repositories of protein folding and unfolding simulations for data mining

The P-found protein folding and unfolding simulation repository is designed to allow scientists to perform data mining and other analyses across large, distributed simulation data sets. There are two storage components in P-found: a primary repository of simulation data that is used to populate the second component, and a data warehouse that contains important molecular properties. These properties may be used for data mining studies. Here we demonstrate how grid technologies can support multiple, distributed P-found installations. In particular, we look at two aspects: firstly, how grid data management technologies can be used to access the distributed data warehouses; and secondly, how the grid can be used to transfer analysis programs to the primary repositories — this is an important and challenging aspect of P-found, due to the large data volumes involved and the desire of scientists to maintain control of their own data. The grid technologies we are developing with the P-found system will allow new large data sets of protein folding simulations to be accessed and analysed in novel ways, with significant potential for enabling scientific discovery.

From projects into operations: lessons for data handover

Data from civil engineering projects can inform the operation of built infrastructure. This paper captures lessons for such data handover, from projects into operations, through interviews with leading clients and their supply chain. Clients are found to value receiving accurate and complete data. They recognise opportunities to use high quality information in decision-making about capital and operational expenditure; as well as in ensuring compliance with regulatory requirements. Providing this value to clients is a motivation for information management in projects. However, data handover is difficult as key people leave before project completion; and different data formats and structures are used in project delivery and operations. Lessons learnt from leading practice include defining data requirements at the outset, getting operations teams involved early, shaping the evolution of interoperable systems and standards, developing handover processes to check data rather than documentation, and fostering skills to use and update project data in operations