Safeguards and Separations Modeling and Simulation – Parallelized Version of HostDesigner

Abstract

This report meets the ORNL Fuel Cycle Research and Development (FCR&D) Level 3 Milestone – Safeseps IPSC - OR1015090904, M3509090405, “Report on Parallelized Version of HostDesigner." Modifications of the HostDesigner code have been completed, including parallelization of molecular mechanics modules and reorganization to allow for coupling of new modules. A modularized and integrated molecular mechanics module was tested on a Cray-XT5 parallel machine (“Jaguar”). A new MPI version of the code, which has been demonstrated to compute results in a couple of hours that otherwise would take many days in sequential mode, has been delivered to researchers of the Minor Actinides Sigma Team of the Separations and Waste Forms Technical Area for acceleration and expansion of their FY10 work.