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. ...
Helal, Ahmed E.; Jung, Changhee; Feng, Wu-chun; Hanafy, Yasser Y. (Department of Computer Science, Virginia Polytechnic Institute & State University, 2017-08-14), TR-17-04MPI+X is the de facto standard for programming applications on HPC clusters. The performance and scalability on such systems is limited by the communication cost on different number of processes and compute nodes. Therefore, ...
Abrams, Gregory; Adhinarayanan, Vignesh; Feng, Wu-chun; Rogers, David; Ahrens, Jams; Wilson, Luke (Department of Computer Science, Virginia Polytechnic Institute & State University, 2017-09-29), TR-17-05As high-performance computing (HPC) moves towards the exascale era, large-scale scientific simulations are generating enormous datasets. A variety of techniques (e.g., in-situ methods, data sampling, and compression) have ...