Efficient workload distribution bridging HTC and HPC in scientific computing

GriF is a Workflow Management System designed to support users of the Molecular and Materials Sciences and Technologies COMPCHEM Virtual Organization. In particular, GriF manages the results of the parameter sweeping studies submitted to the Grid. This service has been recently extended to implement seamless access to both High Performance and High Throughput Computing architectures. To this end, the Workflow execution is splitted into single blocks whose execution is most suited to one or the other platform. This has been obtained by implementing a communication channel allowing interoperability between the gLite middleware operating on the Italian Grid Initiative segment accessible to COMPCHEM and the software stack operating on the CINECA machines. As a prototype application a high level ab initio calculation of the potential energy surface of few atom system has been implemented.