HPC simulations of complex solids and clusters using static lattice techniques

我们建议在HPC平台上开发和实施新的软件，这将使使用静态晶格技术的材料模拟新的广泛的科学应用成为可能。该项目将启动GULP(通用公用事业格子程序)的新发展，该程序在过去十年中已成为格子模拟的标准代码，拥有非常庞大的国内和国际用户基础，拥有数千名用户。然而，当前版本的代码仅限于单处理器或小型集群平台，这阻止了应用于通过材料化学和物理解决的复杂问题和系统。该项目将开发新的软件，其基础将是：(1)GULP的高效并行化版本；(2)汇集不同小组开发的新的GULP集成版本；以及(3)新的主代码KLMC(知识主导主控制器)，它能够建立新的复杂模拟，跨越多个GULP工作，并分析结果，以实现以下主要应用类型：(A)绘制能量地貌图，作为对固态反应、无序系统中局部组态的计数和采样的复杂模拟的途径；(B)固溶体中的离子有序，显示出独特的磁性、超导、光学和催化性质；(C)固态系统中多个缺陷中心的相互作用和聚集，例如，受到辐射的材料；(D)具有大单位晶胞和大团簇或纳米颗粒的复杂固体的结构预测和性质；(E)表面和界面结构和性质的确定和预测；(F)相变的自由能计算和扩散路径和速率的计算；(G)纳米颗粒和表面的晶体生长。

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.