Published in

American Chemical Society, Journal of Chemical Theory and Computation, 9(5), p. 2371-2377, 2009

DOI: 10.1021/ct900275y

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An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware

Journal article published in 2009 by M. J. Harvey ORCID, G. De Fabritiis ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The smooth particle mesh Ewald summation method is widely used to efficiently compute long-range electrostatic force terms in molecular dynamics simulations, and there has been considerable work in developing optimized implementations for a variety of parallel computer architectures. We describe an implementation for Nvidia graphical processing units (GPUs) which are general purpose computing devices with a high degree of intrinsic parallelism and arithmetic performance. We find that, for typical biomolecular simulations (e.g., DHFR, 26K atoms), a single GPU equipped workstation is able to provide sufficient performance to permit simulation rates of ≈50 ns/day when used in conjunction with the ACEMD molecular dynamics package(1) and exhibits an accuracy comparable to that of a reference double-precision CPU implementation.