Developing next-generation DL_POLY for the benefit of the modelling community

分子动力学（MD）模拟已成为理解、预测和优化凝聚态物相性质的重要建模工具。在模拟非常大的系统尺寸，其中重要的影响运作，包括在能源，环境和先进材料领域的需求不断增长。虽然高性能计算设备目前可以处理非常大的系统，但这些模拟产生的数据量无法存储或分析。这严重限制了用户运行和分析大型系统的MD模拟的能力。在这里，我们建议通过改变MD模拟运行的范式来解决问题。与传统的在仿真结束后编写轨迹文件并对其进行分析的方法不同，我们将在MD仿真过程中实时计算系统的一些重要物理特性。我们将在英国旗舰MD代码DL_POLY中实现这些属性的计算。这将伴随着增强和优化软件工程，移植和提供各种工具，以有效运行DL_POLY。我们将把新开发的代码分发给包括学术界和工业界在内的5100名注册用户，编写文档并举办培训活动。由于这一发展，我们新开发的MD码将比其竞争对手获得竞争优势，并使其用户能够访问新的更大的长度和能量尺度。

Molecular dynamics (MD) simulations have become an important modelling tool to understand, predict and optimise the properties of condensed matter phases. There is a growing demand in simulating very large system sizes where important effects operate, including in the areas of energy, environment and advanced materials. Whereas high-performance computing facilities can currently handle very large systems, these simulations produce the amounts of data which can not be stored or analysed. This severely limits the ability of users to run and analyse MD simulations of very large systems. Here, we propose to solve problem by changing the paradigm of how MD simulations are run. Instead of the traditional way of writing the trajectory file and analysing it after the simulation has ended, we will calculate some important physical properties of the system on fly during an MD simulation. We will implement the calculation of these properties in the UK flagship MD code, DL_POLY. This will be accompanied by enhancing and optimising the software engineering, porting and supplying various tools for efficient running of DL_POLY. We will distribute the newly developed code to 5,100 registered users including in academia and industry, develop documentation and conduct training events. As a result of this development, our newly developed MD code will gain a competitive edge over its competitors and will enable its users to access new larger length and energy scales.