GPU/CPU algorithm for generalized born/solvent-accessible surface area implicit solvent calculations

David E. Tanner, James C. Phillips, Klaus Schulten

Research output: Contribution to journalArticlepeer-review

Abstract

Molecular dynamics methodologies comprise a vital research tool for structural biology. Molecular dynamics has benefited from technological advances in computing, such as multicore CPUs and graphics processing units (GPUs), but harnessing the full power of hybrid GPU/CPU computers remains difficult. The generalized Born/solvent-accessible surface area implicit solvent model (GB/SA) stands to benefit from hybrid GPU/CPU computers, employing the GPU for the GB calculation and the CPU for the SA calculation. Here, we explore the computational challenges facing GB/SA calculations on hybrid GPU/CPU computers and demonstrate how NAMD, a parallel molecular dynamics program, is able to efficiently utilize GPUs and CPUs simultaneously for fast GB/SA simulations. The hybrid computation principles demonstrated here are generally applicable to parallel applications employing hybrid GPU/CPU calculations.

Original languageEnglish (US)
Pages (from-to)2521-2530
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume8
Issue number7
DOIs
StatePublished - Jul 10 2012

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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