HPC simulations of complex solids and clusters using static lattice techniques

We are proposing to develop and implement new software on HPC platforms which will enable new wide-ranging scientific applications in materials simulations using static lattice techniques. The project will initiate new developments in the GULP (General Utility Lattice Program) which over the last decade has become the standard code for lattice simulations, with a very substantial national and international user base of several thousand users. Current versions of the code are, however, limited to single processor or small cluster platforms, which prevents applications to the type of complex problems and systems which are addressed by materials chemistry and physics. The project will develop new software, which will be based on (i) an efficiently parallelised version of GULP; (ii) a new integrated version of GULP bringing together developments from different groups; and (iii) a new master code KLMC (Knowledge Led Master Controller) that is able to setup novel complex simulations, span multiple GULP jobs, and analyse results in order to achieve the following main application types:(a) mapping energy landscapes as a route to complex simulations of solid state reactions, enumeration and sampling of local configurations in disordered systems;(b) ion ordering in solid solutions, which show unique magnetic, superconducting, optical and catalytic properties;(c) interaction and clustering of multiple defect centres in solid state systems, for example, materials exposed to radiation;(d) structure prediction and properties for complex solids with large unit cells and large clusters or nanoparticles;(e) surface and interface structure and property determination and prediction;(f) free energy calculations of a phase transitions and calculation of diffusion paths and rates;(g) crystal growth of nanoparticles and surfaces.The project is a collaboration between multiple developers as well as academic and industrial users.

The extensive user base of the GULP lattice simulation code will ensure a wide and substantial impact for this project. The code currently has been installed at over 4000 academic and industrial locations and is the standard simulation package for static lattice simulations of materials. By enabling new scientific applications via developing new functionality and by enabling GULP to scale efficiently on multi-core HPC platforms, the impact of the lattice simulation techniques will be greatly extended. The GULP code has a substantial academic user base; but is also supported and distributed to industrial users by Accelrys Ltd as a module of their Materials Studio package. Materials simulation using static lattice methods are extensively used in industry in screening materials properties and in calculating thermodynamic and defect properties. The existing large impact of the code will be greatly increased by the capability to model more complex problems and systems, and to run large scale simulations on HPC platforms. Impact will be further enhanced by the effective dissemination of the outputs of the project via the CCP5 project, the British Association of Crystal Growth, and the HPC Materials Chemistry Consortium, all of which have a large academic and industrial membership. Moreover, all registered users (of which there are over 4000) will be notified by electronic mail when the HPC implementation of GULP is available for download.