Optimization and Evaluation of Hartree-Fock Application's I/O with PASSION

Many applications tend to perform high-volume data storage, and data retrieval, which demand high performance I/O. We conduct an experimental study of the I/O performed by the Hartree-Fock (HF) method. We use a parallel I/O library to optimize the I/O performance of the application and present extensive experimental results. We rank the optimizations based on their impact on the performance of HF as: I. efficient interface to the file system, II. prefetching, and III. buffering. The results show that within the limits of our experimental parameters, application-related factors are more effective on the overall I/O behavior of this application. We obtained up to 43% improvement in the overall application performance.