This paper is devoted to the problems of implementation of complicated configured parallel application packages in distributed environments and to the description of some ways to resolve such problems. Several methods of creating and running dynamically generated ("virtual") parallel execution environments in different grid environments (gLite, Unicore, Globus GT4) for parallel applications are proposed. The developed methods allow one to run complex, usually requiring a preset setting up a cluster, parallel applications on unconfigured in advance resources sites of grid polygons. The examples of realization of the given method for the quantum chemistry package GAMESS-US on different grid polygons in all three above-mentioned environments are given.

Keywords: distributed computing, quantum and computational chemistry, GRID, MPI, virtualization, GAMESS-US

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