Parallel molecular dynamics with Ewald summation and integration on GPU

Authors

  • A.S. Boyarchenkov
  • S.I. Potashnikov

Keywords:

molecular dynamics
Ewald summation
parallel computing
graphics processors
CUDA

Abstract

The problem of molecular dynamics simulation with periodic boundary conditions is considered. Efficient algorithms for the Ewald summation method are discussed. Parallel implementations on GPU with NVIDIA CUDA technology are proposed. The integration of motion equations on GPU with single and double precision of floating point arithmetic is analyzed. On an NVIDIA GeForce GTX 280 video card, a remarkable speed-up up to 890 times is achieved compared to a scalar code running on Intel Core 2 Quad Q9550 CPU.

New computational technologies

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Published

2020-11-09

Issue

Vol. 10 (2009): Issue 2.

Section

Section 1. Numerical methods and applications

Author Biographies

A.S. Boyarchenkov

Institute of Mathematics and Mechanics, Ural Branch of RAS
• PhD Student

S.I. Potashnikov

Ural State Technical University,
Physics and Technology Faculty
• Senior Lecturer

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