High Performance Computing Issues in Large-Scale Molecular Statics Simulations
MetadataShow full item record
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.
- Masters Theses 
Showing items related by title, author, creator and subject.
Brar, Gurkanwal Singh (Virginia Tech, 2015-01-20)Computer Architecture is entering an era where hundreds of Processing Elements (PE) can be integrated onto single chips even as decades-long, steady advances in instruction, thread level parallelism are coming to an end. ...
The Attitudes of African American Middle School Girls Toward Computer Science: Influences of Home, School, and Technology Use Robinson, Ashley Renee (Virginia Tech, 2015-05-13)The number of women in computing is significantly low compared to the number of men in the discipline, with African American women making up an even smaller segment of this population. Related literature accredits this ...
Khalifa, Ahmed Abdelmonem Abuelfotooh Ali (Virginia Tech, 2015-03-11)We are witnessing exponential growth in the number of powerful, multiply-connected, energy-rich stationary and mobile nodes, which will make available a massive pool of computing and communication resources. We claim that ...