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，这将使新的广泛的科学应用在使用静态晶格技术的材料模拟。该项目将启动GULP（通用网格程序）的新开发，该程序在过去十年中已成为网格模拟的标准代码，拥有数千名非常庞大的国内和国际用户群。然而，当前版本的代码仅限于单处理器或小型集群平台，这阻止了应用程序到材料化学和物理所解决的复杂问题和系统的类型。该项目将开发新的软件，该软件将基于（i）高效并行化版本的GULP;（ii）新的整合版本的GULP，该版本汇集了不同团队的开发成果;以及（iii）新的主代码KLMC（知识主导的主控制器），能够设置新颖的复杂模拟，跨多个GULP作业，并分析结果，以实现以下主要应用类型：（a）绘制能量景观图，作为对无序系统中的固态反应进行复杂模拟、对局部构型进行计数和取样的途径;（B）固体溶液中的离子排序，这显示出独特的磁性、超导性、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，暴露于辐射的材料;（d）具有大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：该项目是多个开发人员以及学术和工业用户之间的合作。

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.