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Title:Porting the DL POLY molecular dynamics package to GPGPUs
Authors:R. Nestor, C. Kartsaklis, W. Smith, and I. T. Todorov, 2010
Abstract: DL POLY is a well-known molecular dynamics simulation code developed primarily by the Science and Technology Facilities Council in Daresbury Laboratory, UK. The DL POLY application has already been parallelised using a domain decomposition approach, employing the Message Passing Interface (MPI) library for inter-process communication. The existing parallel implementation of DL POLY is highly efficient and scales well to many thousands of CPU cores. Because of the need to perform increasingly realistic simulations, General-Purpose Graphics Processing Units (GPGPUs) are becoming increasingly popular in com- putational science. GPGPUs are are massively parallel, with thousands of threads performing simultaneous computations. Therefore, they o er the potential to dra- matically speed up the execution of numerically intensive applications. In this work, a port of DL POLY has been developed [2] for GPGPUs using the NVIDIA CUDA framework. This work was undertaken by the Irish Centre for High-End Computing (ICHEC) in collaboration with Daresbury Laboratory.
ICHEC Project:
Publication:Workshop on GPUs and Accelerators in HPC, September 2010
URL: http://www.cse.scitech.ac.uk/events/GPU_2010/10_Nestor.paper.pdf
Status: Published

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