A new approach is proposed to generate workflow scenarios of scientific applications such as Molecular Dynamics and Monte-Carlo simulations in a distributed environment. The approach is based on embedding all workflow elements into the source (C++) code of the application as external library (GridMD) function calls. Thus the compiled executable is used both to generate the scenario and to perform computations related to the individual scenario elements. Having the scenario, its execution may be delegated to any resource manager which supports workflows.
I. Morozov, Ilya Valuev