Performance and cost effectiveness of a cluster of workstations and MD-GRAPE 2 for MD simulations

J. V. Sumanth, David R. Swanson, Hong Jiang

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations

Abstract

Molecular dynamics (MD) simulations are performed on systems of various sizes up to 32 million atoms. Performance is compared between an MD-GRAPE 2 board, specialized hardware optimized for MD, and a general purpose cluster computer utilizing varied numbers of processors for both short- and long-range potentials. While it is possible to outperform a singleMD-GRAPE 2 board with a sufficient number of processors, tests verses a local cluster and comparison of original purchase price show the MD-GRAPE 2 board is often cost-effective. Potential-specific considerations are discussed.

Original languageEnglish (US)
Title of host publicationProceedings - 2nd International Symposium on Parallel and Distributed Computing, ISPDC 2003
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages244-249
Number of pages6
ISBN (Electronic)0769520693, 9780769520698
DOIs
StatePublished - Jan 1 2015
Event2nd International Symposium on Parallel and Distributed Computing, ISPDC 2003 - Ljubljana, Slovenia
Duration: Oct 13 2003Oct 14 2003

Publication series

NameProceedings - 2nd International Symposium on Parallel and Distributed Computing, ISPDC 2003

Other

Other2nd International Symposium on Parallel and Distributed Computing, ISPDC 2003
CountrySlovenia
CityLjubljana
Period10/13/0310/14/03

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ASJC Scopus subject areas

  • Computer Science Applications
  • Software
  • Hardware and Architecture
  • Computational Theory and Mathematics

Cite this

Sumanth, J. V., Swanson, D. R., & Jiang, H. (2015). Performance and cost effectiveness of a cluster of workstations and MD-GRAPE 2 for MD simulations. In Proceedings - 2nd International Symposium on Parallel and Distributed Computing, ISPDC 2003 (pp. 244-249). [1267670] (Proceedings - 2nd International Symposium on Parallel and Distributed Computing, ISPDC 2003). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/ISPDC.2003.1267670