Automatic distributed workflow generation with GridMD library

GridMD is a C++ class library intended for constructing simulation applications and running them in distributed environments. The library abstracts away from details of distributed environments, so that almost no knowledge of distributed computing is required from a physicist working with the library. She or he just uses GridMD function calls inside the application C++ code to perform parameter sweeps or other tasks that can be distributed at run-time. In this paper we briefly review the GridMD architecture. We also describe the job manager component which submits jobs to a remote system. The C++ source code of our PBS job manager may be used as a standalone tool and it is freely available as well as the full library source code. As illustrative examples we use simple expression evaluation codes and the real application of Coulomb cluster explosion simulation by Molecular Dynamics.