RIA: Canonical Integration and Parallel Methods for Molecular Dynamics

9408973分子动力学的奥孔博尔计算机模拟是基于牛顿运动方程的数值积分，通过计算粒子的轨迹来研究相互作用的粒子或物体系统的动力学状态的时间演变。多体和多粒子系统出现在多种应用中，如在生物大分子动力学研究、药物设计、等离子体模拟、飞行器和空间结构模拟以及宇宙学中。这个常微分方程组的维度是数万个数量级的。要解决这样一个系统，需要大量的计算机时间。这个项目的目的是开发具有成本效益和全局稳定的分子动力学模拟算法，重点是适合大系统的方案。该项目集中于开发积分方法，以促进：在不牺牲精度的情况下采用更大的步长，将多时间步长策略扩展到更高阶积分器，以及应用Psi演算对阵列进行分区、调度和将阵列路由到多处理器，以显著减少计算时间。***

9408973 Okunbor Computer simulation of molecular dynamics is the study of time evolution of the dynamical state of a system of interacting particles or bodies by the computation of trajectories of particles based on the numerical integration of Newton's equations of motion. Many-body and many-particle systems arise in several applications, such as in studies of the dynamics of biological macromoleculesin drug design, in the simulation of plasmas, in vehicle and space structure simulation and in cosmology. The dimension of this system of ordinary differential equations is of the order of tens of thousands. To solve such a system requires an enormous amount of computer time. This project aims to develop cost effective and globally stable algorithms for molecular dynamics simulations, with an emphasis on schemes suitable for large systems. The project concentrates on the development of integration methods that would facilitate: taking much larger step sizes without sacrificing accuracy, extension of the multiple-time stepping strategy to higher-order integrators and the application of Psi Calculus for partitioning, scheduling and routing the arrays to the multiprocessors to cut down the computation time by a significant proportion. ***