GPU acceleration of cutoff pair potentials for molecular modeling applications

Christopher I. Rodrigues, David J. Hardy, John E. Stone, Klaus Schulten, Wen Mei W. Hwu

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

Abstract

The advent of systems biology requires the simulation of everlarger biomolecular systems, demanding a commensurate growth in computational power. This paper examines the use of the NVIDIA Tesla C870 graphics card programmed through the CUDA toolkit to accelerate the calculation of cutoff pair potentials, one of the most prevalent computations required by many different molecular modeling applications. We present algorithms to calculate electrostatic potential maps for cutoff pair potentials. Whereas a straightforward approach for decomposing atom data leads to low compute efficiency, a newer strategy enables fine-grained spatial decomposition of atom data that maps efficiently to the C870's memory system while increasing work-efficiency of atom data traversal by a factor of 5. The memory addressing flexibility exposed through CUDA's SPMD programming model is crucial in enabling this new strategy. An implementation of the new algorithm provides a greater than threefold performance improvement over our previously published implementation and runs 12 to 20 times faster than optimized CPU-only code. The lessons learned are generally applicable to algorithms accelerated by uniform grid spatial decomposition.

Original languageEnglish (US)
Title of host publicationConference on Computing Frontiers - Proceedings of the 2008 Conference on Computing Frontiers, CF'08
Pages273-282
Number of pages10
DOIs
StatePublished - Dec 1 2008
Event2008 Conference on Computing Frontiers, CF'08 - Ischia, Italy
Duration: May 5 2008May 7 2008

Publication series

NameConference on Computing Frontiers - Proceedings of the 2008 Conference on Computing Frontiers, CF'08

Other

Other2008 Conference on Computing Frontiers, CF'08
CountryItaly
CityIschia
Period5/5/085/7/08

Keywords

  • CUDA
  • GPGPU
  • Graphics processors
  • Molecular dynamics

ASJC Scopus subject areas

  • Computer Science Applications
  • Hardware and Architecture
  • Software
  • Electrical and Electronic Engineering

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  • Cite this

    Rodrigues, C. I., Hardy, D. J., Stone, J. E., Schulten, K., & Hwu, W. M. W. (2008). GPU acceleration of cutoff pair potentials for molecular modeling applications. In Conference on Computing Frontiers - Proceedings of the 2008 Conference on Computing Frontiers, CF'08 (pp. 273-282). (Conference on Computing Frontiers - Proceedings of the 2008 Conference on Computing Frontiers, CF'08). https://doi.org/10.1145/1366230.1366277