Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays
Development of complex scientific applications for high-end systems is a challenging task. Addressing complexity of software and algorithms involved 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. The current paper demonstrates how the Common Component Architecture (CCA) can be used in context of computational chemistry to express and manage multi-level parallelism through the use of processor groups. Our target application is NWChem, a large (2.5millions lines of code) suite of computational chemistry algorithms that was developed based on multiple languages (Fortran, C, C++, Python) and programming models (MPI, Global Arrays) approach. The experimental results for numerical Hessian calculation show that multilevel parallelism expressed and managed through the CCA component model can be very effective for improving performance and scalability of NWChem. For example, numerical Hessian calculation using three levels of parallelism outperformed the original version of the NWChem code based on one level parallelism by a factor of 90% when running on 256 processors.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 984683
- Report Number(s):
- PNNL-SA-45220; 5092; KJ0403000; TRN: US201016%%1422
- Resource Relation:
- Conference: Supercomputing 2005, ACM/IEEE Conference, 23
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ALGORITHMS
COMPUTER ARCHITECTURE
CHEMISTRY
FORTRAN
FUNCTIONALS
MAINTENANCE
PARALLEL PROCESSING
PERFORMANCE
PROGRAMMING
TARGETS
Multillevel Parallelism
Parallel computing
Common Component Architecture
CCA
Global Arrays
Environmental Molecular Sciences Laboratory