Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

GPU-accelerated molecular mechanics computations

Anthopoulos, Athanasios, Grimstead, Ian John and Brancale, Andrea 2013. GPU-accelerated molecular mechanics computations. Journal of Computational Chemistry 34 (26) , pp. 2249-2260. 10.1002/jcc.23384

Full text not available from this repository.

Abstract

In this article, we describe an improved cell-list approach designed to match the Kepler architecture of General-purpose graphics processing units (GPGPU). We explain how our approach improves load balancing for the above algorithm and how warp intrinsics are used to implement Newton's third law for the nonbonded force calculations. We also talk through our approach to exclusions handling together with a method to calculate bonded forces and 1–4 electrostatic scaling using a single Cuda kernel. Performance benchmarks are included in the last sections to show the linear scaling of our implementation using a step minimization method. In addition, multiple performance benchmarks demonstrate the contribution of various optimizations we used for our implementations.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Computer Science & Informatics
Pharmacy
Subjects: Q Science > QA Mathematics > QA75 Electronic computers. Computer science
R Medicine > RS Pharmacy and materia medica
Uncontrolled Keywords: GPU; molecular mechanics; MMFF94; cell lists; Cuda
Publisher: Wiley
ISSN: 0192-8651
Last Modified: 12 Feb 2022 10:17
URI: https://orca.cardiff.ac.uk/id/eprint/56808

Citation Data

Cited 13 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item