With the increased availability of parallel computer resources amenable to large scale scientific computing, it is essential to optimize the use of these resources. The efforts include the development of parallel computing techniques suitable for macromolecular simulation and the development of a parallel computer cluster and related software for high-efficiency simulations at low cost. The LoBoS project (Lots of Boxes on Shelves) The LoBoS project will produce the fastest computational system at the NIH. It opens up a new realm of high performance computing which continues to drive the cost down while improving reliability. This system is created using commodity priced Intel based PCs and DEC alpha based systems. The system has been designed to survive all """"""""single point of failure"""""""" problems. Development of methods and software to make productive use of parallel machines for use in macromolecular simulations is still underway. The 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. Our current development effort involves a scalable algorithm that promises to greatly reduce the communication cost for very large MPP machines or for large work-station clusters. Current projects include: - Development of parallel QM/MM methods - Development and support of parallel CHARMM - Development of a 10 teraflop GRAPE computer (at RIKEN) for macromolecular simulation - Development and evaluation of scalable parallel algorithms for molecular dynamics - Development of an efficient communication schemes for a ring-topology computers
