"GRID and computational chemistry"
Volokhov V.M., Varlamov D.A., Pivushkov A.V., Surkov N.F., Pokatovich G.A.

At the Institute of Problems of Chemical Physics (Russian Academy of Sciences), it is developed and now is maintained the GRID resource center, including several sites on the basis of middleware gLite and Unicore. Some applied program interfaces of various levels are developed to start the operation of single-processor and parallel applications in the distributed computing environment in the area of computing chemistry. A method for the preparation of a wide class of computing chemistry tasks, including a technique of preparation and formation of parallel "bunches" of problems, their start on the distributed resources and subsequent "assemblage" of results is realized. User WWW interfaces for multiparameter tasks and for the GAMESS quantum-chemical package are realized inside the GECP Web portal (grid.icp.ac.ru, Grid Enabled Chemical Physics). The paper was prepared on the basis of the authors' report at the International Conference on Parallel Computing Technologies (PaVT-2009; http://agora.guru.ru/pavt).

Keywords: distributed computing, quantum and computational chemistry, GRID

Volokhov V.M., Varlamov D.A., Pivushkov A.V., Surkov N.F., Pokatovich G.A.     e-mail: vvm@pro.icp.ac.ru,   dima@iem.ac.ru,   pav@icp.ac.ru,   surkov@icp.ac.ru,   pga@icp.ac.ru