GRID technologies in computing chemistry

Abstract

The main variants of GRID technology applications in the field of computing chemistry are considered. The main achievements of the authors in usage of similar technologies on the basis of the GRID resource site at the Institute of Problems of Chemical Physics (Russian Academy of Sciences) are discussed. The main types of the problems, the used technologies, and the main solution techniques in distributed environments, including the development of applied program interfaces of various level to start in the distributed computing environments, methods of creation and start of «bunches» of independent tasks on the distributed resources, creations of user’s WWW interfaces, methods of dynamic creation of the calculation’s environment, etc. are described. The paper was prepared on the basis of the authors’ report at the International Conference on Parallel Computing Technologies (PaVT-2010; http://agora.guru.ru/pavt).