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2005
ACM

Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays

9 years 4 months ago
Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays
The development of complex scientific applications for high-end systems is a challenging task. Addressing complexity of the involved software and algorithms is becoming increasingly difficult and requires appropriate software engineering approaches to address interoperability, maintenance, and software composition challenges. At the same time, the requirements for performance and scalability to thousand processor configurations magnifies the level of difficulties facing the scientific programmer due to the variable levels of parallelism available in different algorithms or functional modules of the application. This paper demonstrates how the Common Component Architecture (CCA) and Global Arrays (GA) can be used in context of computational chemistry to express and manage multi-level parallelism through the use of processor groups. For example, the numerical Hessian calculation using three levels of parallelism in NWChem computational chemistry package outperformed the original version...
Manojkumar Krishnan, Yuri Alexeev, Theresa L. Wind
Added 26 Jun 2010
Updated 26 Jun 2010
Type Conference
Year 2005
Where SC
Authors Manojkumar Krishnan, Yuri Alexeev, Theresa L. Windus, Jarek Nieplocha
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