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.
","abstract_html":"<p>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.</p>","abstract_has_math":false,"creators":["Baker, Matthew Brandon"],"institution":null,"degree_name":"MS (Master of Science)","degree_level":"Thesis - unrestricted","degree_discipline":"Computer and Information Science","degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2010,"date_issued":"2010-08-13T07:00:00Z","date_published":"2010-08-13T07:00:00Z","updated_at":"2026-07-24T02:20:55Z","subjects":["cluster","parallel performance","openmp","mpi","HPC","VASP","Computer Sciences","Physical Sciences and Mathematics","Systems Architecture"],"languages":[],"rights":["Copyright by the authors."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://dc.etsu.edu/etd/1739","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Baker, Matthew Brandon"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.issued","label":"Date","values":["2010-08-13T07:00:00Z"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Computer and Information Science"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis - unrestricted"]},{"key":"thesis:degree_name","label":"Degree Name","values":["MS (Master of Science)"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["cluster","parallel performance","openmp","mpi","HPC","VASP","Computer Sciences","Physical Sciences and Mathematics","Systems Architecture"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:rights","label":"Dc Rights","values":["Copyright by the authors."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://dc.etsu.edu/context/etd/article/3094/viewcontent/BakerM080210f.pdf","https://dc.etsu.edu/etd/1739"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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.
"]},{"key":"dc:title","label":"Title","values":["A Study of Improving the Parallel Performance of VASP."]}]}],"canonical_facts":{"dc:creator":["Baker, Matthew Brandon"],"dc:date.issued":["2010-08-13T07:00:00Z"],"dc:description.abstract":["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.
"],"dc:identifier":["https://dc.etsu.edu/context/etd/article/3094/viewcontent/BakerM080210f.pdf","https://dc.etsu.edu/etd/1739"],"dc:rights":["Copyright by the authors."],"dc:subject":["cluster","parallel performance","openmp","mpi","HPC","VASP","Computer Sciences","Physical Sciences and Mathematics","Systems Architecture"],"dc:title":["A Study of Improving the Parallel Performance of VASP."],"thesis:degree_discipline":["Computer and Information Science"],"thesis:degree_level":["Thesis - unrestricted"],"thesis:degree_name":["MS (Master of Science)"]},"updated_at":"2026-07-24T02:20:55Z"}