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

Citations Over TimeTop 10% of 2009 papers

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.

Related Papers

• → LBM based flow simulation using GPU computing processor(2009)212 cited
• → Computer simulations of liquid water: treatment of long-range interactions(1990)59 cited
• → An optimized magnetostatic field solver on GPU using open computing language(2016)4 cited
• → Abstract: Preliminary Report for a High Precision Distributed Memory Parallel Eigenvalue Solver(2012)