DL_POLY version 4: a major shift in length- and time-scale limitations in Molecular Dynamics simulations of heterogeneous phenomena

DL_POLY是一种用于并行计算机的计算机程序，科学家使用它来对原子系统进行建模。它使用被称为‘分子动力学’的方法来描述大块材料中的原子如何相互运动，由此可以获得关于大块系统的结构和性质的有价值的信息，以及对原子如何单独行为的详细了解。多年来，DL_Poly已经在一些功能最强大的超级计算机上使用，但现在需要升级才能在下一代计算机上成功运行该程序。所需的主要修改将帮助程序(I)有效地处理具有或演化成高度非均匀结构的系统；(Ii)通过一系列非常快但非常罕见的原子跳跃，实时处理演化非常缓慢的系统，这包括大多数固态系统；以及(Ii)利用新超级计算机的体系结构来获得最大性能。这些改进将允许DL_Poly的用户研究催化、生物系统、辐射损伤和许多其他应用。

DL_POLY is a computer program for parallel computers that is used by scientists to model atomic systems. It uses the method known as `molecular dynamics' to describe how atoms in a bulk material move in relation to each other and from this it is possible to obtain valuable information on the structure and properties of the bulk system as well as detailed insight into how the atoms behave individually. DL_POLY has been used for many years on some of the most powerful supercomputers available, but now an upgrade is needed to run the program successfully on the next generation of machines. The principal modifications required will help the program (i) to efficiently handle systems which either possess, or evolve into, highly nonuniform structures; (ii) handle systems which evolve very slowly in real time, through a series of very fast but very infrequent atomic `jumps' , which includes most solid state systems; and (ii) exploit the architecture of new supercomputers to gain maximum performance. These modifications will allow users of DL_POLY to study catalysis, biological systems, radiation damage and a host of other applications.