Development of Innovative Programming Techniques for Using Commodity Multiprocessor Computers on High-Performance Multiscale Applications in Chemistry, Biology, and Materials

凭借化学研究仪器和设施（CRIF）和主要研究仪器（MRI）计划的这一奖项，加州理工学院的化学系将开发创新的编程技术，用于在化学，生物学和材料的高性能多尺度应用中使用商品多处理器计算机。这种设备将加强在各种领域的研究，如分子动力学模拟;材料问题，需要多物理解决方案;多尺度材料应用;宏观生物学应用;流体动力学和过程模拟;和蛋白质设计中的应用。这样的“计算机网络”也可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持并行处理的最先进应用的研究。

With this award from the Chemistry Research Instrumentation and Facilities (CRIF) and the Major Research Instrumentation (MRI) Programs, the Department of Chemistry at California Institute of Technology will develop innovative programming techniques for using commodity multiprocessor computers on high-performance multiscale applications in chemistry, biology and materials. This equipment will enhance research in a variety of areas such as molecular dynamics simulations; materials problems requiring multi-physics solutions; multiscale materials applications; macrobiology applications; fluid dynamics and process simulation; and applications in protein design.A workstation network of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing.