Development of high performance scientific components for interoperability of computing packages

Three major high performance quantum chemistry computational packages, NWChem, GAMESS and MPQC have been developed by different research efforts following different design patterns. The goal is to achieve interoperability among these packages by overcoming the challenges caused by the different communication patterns and software design of each of these packages. A chemistry algorithm is hard to develop as well as being a time consuming process; integration of large quantum chemistry packages will allow resource sharing and thus avoid reinvention of the wheel. Creating connections between these incompatible packages is the major motivation of the proposed work. This interoperability is achieved by bringing the benefits of Component Based Software Engineering through a plug-and-play component framework called Common Component Architecture (CCA). In this thesis, I present a strategy and process used for interfacing two widely used and important computational chemistry methodologies: Quantum Mechanics and Molecular Mechanics. To show the feasibility of the proposed approach the Tuning and Analysis Utility (TAU) has been coupled with NWChem code and its CCA components Results show that the overhead is negligible when compared to the ease and potential of organizing and coping with large-scale software applications

Xcat-c++: Design and performance of a distributed cca framework. The

Abstract. In this paper we describe the design and implementation of a C++ based Common Component Architecture (CCA) framework, XCAT-C++. It can efficiently marshal and unmarshal large data sets, and provides the necessary modules and hooks in the framework to meet the requirements of distributed scientific applications. XCAT-C++ uses a high-performance multi-protocol library so that the appropriate communication protocol is employed for each pair of interacting components. Scientific applications can dynamically switch to a suitable communication protocol to maximize effective throughput. XCAT-C++ component layering imposes minimal overhead and application components can achieve highly efficient throughput for large data sets commonly used in scientific computing. It has a suite of tools to aid application developers including a flexible code generation toolkit and a python scripting interface. XCAT-C++ provides the means for application developers to leverage the efficacy of the CCA component model to manage the complexity of their distributed scientific simulations. 1 Key Words: CCA, XCAT-C++, component, performance, multi-protocol