Lead


Lay summary
The Swiss federal laboratories for materials testing and research (Empa) have recently steered their main scope from a pure service company (as it was in the past) to a modern institution blending precious well-established skills with novel applied research directions, including nanotechnology, functional materials, effective energy storage solutions, interface and surface science, biocompatible materials. In parallel with the application and development of always more precise experimental tools, the role of computational modeling in all fields of research has grown enormously in the last years, and Empa's direction has acknowledged these needs by the creation of a theory and computational science group, with the aim of coordinating the set up of a local parallel computer cluster.The blending of serial, mildly parallel and fast interconnected parallel jobs on the same machine, with different needs corresponding to different modeling techniques has proven to be efficiently feasible within a frame of the size of Empa/Eawag.After this successful testing and early production phase, it is our intent to enhance the role of our computational cluster as an interdepartmental structure for the promotion of computational science at Empa and Eawag.With this proposal the applicants thus ask for support to expand and update the present cluster according to the increased local request. With this investment, we plan to reach a final size of about 130 nodes, half of which connected through a fast IB infrastructure.The need for internal resources, the documented support of the direction and of the involved laboratories makes the expansion plan to the final size and the continuous update of the existing hardware reasonable and realistic, and will allow to:1. Provide efficient computing power to research groups where modeling is not the central focus. Such groups would otherwise use local desktop resources with much less efficient results; 2. Enhance the productivity of groups which are already involved in large user projects in CSCS, relieving the Manno supercomputing center from the non optimal middle-size calculations and making free place for massively parallel computing; 3. Cross fertilize software tools, ideas, programming resources, "tricks of the trade" among different disciplines including atomistic simulation, density functional theory, multiphysics modeling, real world problems (as water and air pollution, train noise etc.), finite element modeling etc.4. Establish an ideal playground for future local interdisciplinary collaborations within the common mainstreams of Empa and Eawag.