High Performance Computing Issues in Large-Scale Molecular Statics Simulations

Successful application of parallel high performance computing to practical problems requires overcoming several challenges. These range from the need to make sequential and parallel improvements in programs to the implementation of software tools which create an environment that aids sharing of high performance hardware resources and limits losses caused by hardware and software failures. In this thesis we describe our approach to meeting these challenges in the context of a Molecular Statics code. We describe sequential and parallel optimizations made to the code and also a suite of tools constructed to facilitate the execution of the Molecular Statics program on a network of parallel machines with the aim of increasing resource sharing, fault tolerance and availability.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Computer Science

Department dc:contributor.department

Computer Science

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

1999

Author dc:creator

• Pulla, Gautam

Chair dc:contributor.committeechair

• Ribbens, Calvin J.

Committee members dc:contributor.committeemember

• Kafura, Dennis G.
• Farkas, Diana

• distributed computing
• high performance computing
• computational environments
• parallel computing

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Dc Identifier Other

etd-052499-000803

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/33206