Asynchronous invocation of adaptations in electronic structure calculations

Authors:
Sai Kiran Talamudupula;Masha Sosonkina;Michael W. Schmidt
Affiliations:
Ames Laboratory, USDOE, Iowa State University;Ames Laboratory, USDOE, Iowa State University;Iowa State University
Venue:
Proceedings of the 19th High Performance Computing Symposia
Year:
2011

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Abstract

Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior efficiency. To make such applications resource-aware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. This paper investigates models of application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model is limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. The experiments contribute to gaining an insight into a choice of the model.