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A Study Of Improving The Parallel Performance Of Vasp., Matthew Brandon Baker
A Study Of Improving The Parallel Performance Of Vasp., Matthew Brandon Baker
Electronic Theses and Dissertations
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 …