GridMD: program architecture for distributed molecular simulation

Authors:
Ilya Valuev
Affiliations:
Institute for High Energy Densities of the Russian Academy of Science, Moscow, Russia
Venue:
ICA3PP'05 Proceedings of the 6th international conference on Algorithms and Architectures for Parallel Processing
Year:
2005

Citing 3
Cited 1

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Abstract

In the present work we describe architectural concepts of the distributed molecular simulation package GridMD. The main purpose of this work is to underline the construction patterns which may help to generalize the design of an application for extensive atomistic simulations. The issues such as design-time parallel execution implication, flexibility and extensions, portability to Grid environments and maximal adaptation of existing third-party codes and resources are addressed. The library is being currently developed, with gradually growing number of available components and tools. The basic GridMD engine is a free software and is distributed under the terms of wxWidgets library license [1].