MS (Master of Science)
Computer and Information Science
Date of Award
Committee Chair or Co-Chairs
Phillip E. Pfeiffer IV, Frank B. Hagelberg
Christopher D. Wallace
This thesis involves a case study in the use of parallelism to improve the performance of an application for computational research on molecules. The application, VASP, was migrated from a machine with 4 nodes and 16 single-threaded processors to a machine with 60 nodes and 120 dual-threaded processors. When initially migrated, VASP's performance deteriorated after about 17 processing elements (PEs), due to network contention. Subsequent modifications that restrict communication amongst VASP processes, together with additional support for threading, allowed VASP to scale up to 112 PEs, the maximum number that was tested. Other performance-enhancing optimizations that were attempted included replacing old libraries, which produced improvements of about 10%, and prefetching, which degraded, rather than enhanced, VASP performance.
Thesis - Open Access
Baker, Matthew Brandon, "A Study of Improving the Parallel Performance of VASP." (2010). Electronic Theses and Dissertations. Paper 1739. https://dc.etsu.edu/etd/1739
Copyright by the authors.