Constructing a performance database for large-scale quantum chemistry packages

ABSTRACT

When several large-scale quantum chemistry packages interoperate through components and some components provide similar functionality, we are faced with many challenges such as efficiently selecting the component with the best efficiency, finding compromises between efficiency and accuracy, or constructing new computations from available components with minimum overhead. These challenges are core questions in Computational Quality of Service (CQoS) research, and exploring robust methods for these questions requires a performance database as the foundation for referencing historical performance data. However, these large-scale packages have a long history of development, provide many complex computations, and involve a large number of chemists in the development process. Building a database for these packages is thus not as straightforward as simply selecting a database engine and uploading data. In this paper, we present our efforts in fast prototyping a system to construct a performance database for quantum chemistry packages. We discuss the requirements for such a system, delineate the tasks in each building stage, evaluate how current tool technologies can facilitate the building process, and discuss the support required from the performance tools development community for future CQoS research.

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INDEX TERMS

Keywords:
common component architecture, computational quality of service, performance database, quantum chemistry