An EGI-XSEDE project for developing a High Throughput High Performance Universal Molecular Simulator as a CMMST community service

Abstract

The CMMST (Chemistry,Molecular, Materials Science and Technologies) VRC (Virtual Research Community) of EGI (European Grid Infrastructure) intends to establish a collaborative/competitive work model for designing and implementing a joint EGI-­-XEDE Synergistic High-throughput & high-performance Universal Molecular Simulator (SHUMS). SHUMS is meant to be offered as a service to the community members to the end of developing higher level of complexity multi-­‐scale scientific and technological innovative applications. To this end a set of requests for “startup allocations” of compute resources are submitted to XSEDE as preparatory to a subsequent development of the final product.