DEVELOP0MENT OF ADVANCED COMPUTER HARDWARE AND SOFTWARE

随着新的计算机技术的出现， 计算、软件和硬件开发工作对于 优化利用这些资源。这些努力包括开发 开发并行多机技术，编写汇编语言代码 商用处理机和并行工作站的建立 集群，用于以低成本进行高效率的模拟。 开发有效利用并行的方法和软件 用于大分子模拟的MIMD机器正在进行中。这个 最初的全球沟通方法成功地提供了 一个高效的全功能版本的CHARMM。此平行版本的 CHARMM已经扩展到几乎可以在任何MIMD并行计算机上运行 平台：Intel iPSC/860、Intel Delta、CM-5、IBM/SP1、Convex SP1和 在工作站集群上。我们目前的开发工作涉及一个 承诺大幅降低通信成本的可扩展算法 适用于超大型MPP机器或大型工作站集群。 目前的项目包括： -一种适用于MPP机器和大型计算机的可扩展分子动力学算法 工作站集群。 -发展并行QM/MM方法 -开发和高效使用的高速工作站集群 HP735s -开发和支持CHARMM(哈佛大学大分子化学 机械学)

With the advent of new computer technology amenable to large-scale computing, software and hardware development efforts are essential for optimal use of these resources. The efforts include the developing of techniques of exploit parallel multi-machines, writing assembler code for commercial processor, and the establishing of a parallel workstation cluster for high-efficiency simulations at low cost. Development of methods and software to make productive use of parallel MIMD machines for use in macromolecular simulations is underway. The initial global communication approach has been successful in providing an efficient full-feature version of CHARMM. This parallel version of CHARMM has been extended to run on almost any MIMD parallel computer platform: Intel iPSC/860, Intel delta, CM-5, IBM/SP1, Convex SP1, and on clusters of workstations. Our current development effort involves a scalable algorithm that promises to greatly reduce the communication cost for very large MPP machines or for large workstation clusters. Current projects include: - A Scalable Molecular Dynamics Algorithm for MPP Machines and Large Workstation Clusters. - Development of Parallel QM/MM Methods - Development and Efficient Use of a High Speed Workstation Cluster of HP735s - Development and Support of CHARMM (Chemistry at HARvard Macromolecular Mechanics)