Geodesic
GRID and computational chemistry
Numerical methods and programming, Tome 10 (2009) no. 1, pp. 78-88

Voir la notice de l'article provenant de la source Math-Net.Ru

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 (http://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/pavt2009).
Keywords: distributed computing; quantum and computational chemistry; GRID. 
@article{VMP_2009_10_1_a25,
     author = {V. M. Volokhov and D. A. Varlamov and A. V. Pivushkov and N. F. Surkov and G. A. Pokatovich},
     title = {GRID and computational chemistry},
     journal = {Numerical methods and programming},
     pages = {78--88},
     publisher = {mathdoc},
     volume = {10},
     number = {1},
     year = {2009},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VMP_2009_10_1_a25/}
}
TY  - JOUR
AU  - V. M. Volokhov
AU  - D. A. Varlamov
AU  - A. V. Pivushkov
AU  - N. F. Surkov
AU  - G. A. Pokatovich
TI  - GRID and computational chemistry
JO  - Numerical methods and programming
PY  - 2009
SP  - 78
EP  - 88
VL  - 10
IS  - 1
PB  - mathdoc
UR  - http://geodesic.mathdoc.fr/item/VMP_2009_10_1_a25/
LA  - ru
ID  - VMP_2009_10_1_a25
ER  - 
%0 Journal Article
%A V. M. Volokhov
%A D. A. Varlamov
%A A. V. Pivushkov
%A N. F. Surkov
%A G. A. Pokatovich
%T GRID and computational chemistry
%J Numerical methods and programming
%D 2009
%P 78-88
%V 10
%N 1
%I mathdoc
%U http://geodesic.mathdoc.fr/item/VMP_2009_10_1_a25/
%G ru
%F VMP_2009_10_1_a25
V. M. Volokhov; D. A. Varlamov; A. V. Pivushkov; N. F. Surkov; G. A. Pokatovich. GRID and computational chemistry. Numerical methods and programming, Tome 10 (2009) no. 1, pp. 78-88. http://geodesic.mathdoc.fr/item/VMP_2009_10_1_a25/