Portable builds of HPC applications on diverse target platforms

High-end machines at modern HPC centers are constantly undergoing hardware and system software upgrades - necessitating frequent rebuilds of application codes. The number of possible combinations of compilers, libraries, application build configurations, differing hardware architectures, etc, makes the process of building applications very onerous, requiring expert build knowledge from different domains. Our ongoing Harness Workbench Toolkit (HWT) project aims to foster and streamline the entire build process on heterogeneous computational platforms. This paper focuses on a key research issue of the HWT that regards facilitating and enhancement portability of build systems across multifarious machines, with particular respect to scientific software commonly used in the HPC community. The article presents a novel HWT approach based on the concept of generic build systems and profiles which encapsulate build knowledge provided independently by relevant experts. The paper describes profiles, the logistics of storing and retrieving build information, and interfacing to user-guided builds. We also report on experiences with applying the HWT approach to two scientific production codes (CPMD, GAMESS) on Cray XT4.