A Study of Improving the Parallel Performance of VASP.

<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>

Name thesis:degree_name

MS (Master of Science)

Level thesis:degree_level

Thesis - unrestricted

Discipline thesis:degree_discipline

Computer and Information Science

Year dc:date.issued

2010

Author dc:creator

• Baker, Matthew Brandon

• cluster
• parallel performance
• openmp
• mpi
• HPC
• VASP
• Computer Sciences
• Physical Sciences and Mathematics
• Systems Architecture

Statement dc:rights

• Copyright by the authors.

Repository record dc:identifier

https://dc.etsu.edu/etd/1739

OAI identifier oai:identifier

oai:dc.etsu.edu:etd-3094