New Capabilities in QosCosGrid Middleware for Advanced Job Management, Advance Reservation and Co-allocation of Computing Resources – Quantum Chemistry Application Use Case

In this chapter we present the new capabilities of QosCosGrid (QCG) middleware for advanced job and resource management in the grid environment. By connecting many computing clusters together, QosCosGrid offers easy-to-use mapping, execution and monitoring capabilities for a variety of complex computations, such as parameter sweep, workflows, MPI or hybrid MPI-OpenMP as well as multiscale simulations. Thanks to QosCosGrid, large-scale programming models written in Fortran, C, C++ or Java can be automatically distributed over a network of computing resources with guaranteed Quality of Service – for example guaranteed startup time of a job. Consequently, applications can be run at specified periods with reduced execution time and waiting times. This enables more complex problem instances to be addressed. In order to prove the usefulness of the new functionality of QosCosGrid a detailed description of the system along with a real use case scenario from the quantum chemistry science domain will be presented in this chapter.