Alexei Iupinov: Particle mesh Ewald on a GPU
Time: Thu 2016-06-30 09.00
Location: Room 3721, Lindstedtsv 25, Department of Mathematics, KTH
Subject area: Scientific Computing
Respondent: Alexei Iupinov , Mathematics
Opponent: Gökce Tuba Masur
Supervisor: Berk Hess
Abstract:
The Particle Mesh Ewald (PME) method is used for efficient long-range electrostatic calculations in molecular dynamics (MD). In this project, PME is implemented for a single GPU alongside the existing CPU implementation, using the code base of an open source MD software GROMACS and NVIDIA CUDA toolkit. The performance of the PME GPU implementation is then studied. The motivation for the project is examining the PME algorithm’s parallelism, and its potential benefit for performance scalability of MD simulations on various hardware.