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是必不可少的， 优化利用这些资源。 这些努力包括开发 开发并行多机的技术，编写汇编代码， 商用处理机，并建立并行工作站 集群以低成本实现高效率模拟。 开发方法和软件，以有效利用并行 用于大分子模拟的MIMD机器正在进行中。 的 初步的全球宣传办法已成功地提供了 CHARMM的高效全功能版本。 这个平行版本的 CHARMM已扩展到几乎任何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 一种可扩展的算法，有望大大降低通信成本 用于非常大的MPP机器或用于大型工作站集群。 目前的项目包括： - MPP机和大型机的可扩展分子动力学算法 工作站群集。 - 并行QM/MM方法的发展 - 高速工作站群的开发与有效利用 HP735 - CHARMM的开发和支持（哈佛大分子化学 机械师）

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)