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

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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.