MMM@HPC

With the accelerating materials development cycles ,the development of simulating approaches for predictive ,de-novo characterization and optimization of materials and devices proporties emerges as a grand challenge to European R&D .A unified multi-disciplinary approach toward the deployment of models ,tools ,algorithms and simulation and visualization techniques is required to transform isolated solutions for specific problems into comprehensive ,industry-ready platforms which are capable of predicting the properties of complex materials on the basis of their constitutive elements .While many techniques exist to address the specific questions ,a lack of integration of the existing methods into readily available multi-scale modelling platforms has to date limited the impact of materials-modellimg techniques in materials design .In this project we will develop an integrated e-infrastructure for multi-scale materials modelling ,where expert groups unite with computation resources providers to deliver an integrated infrastructure. In this project we will combine expertise leading European supercomputer centers ,high profile academic groups and key industrial users ,to develop integrated platforms for a multidisciplinary and multiscale "in silico" experimentation and simulation and demonstrate the applicability for high-profile European research and development objectives . We have united groups covering the entire range of materials research simulation ,from the quantum to the continuum level ,with the state of the art modelling techniques .With the support of CSC and CINECA Supercomputer Centers and the Steinbuch Center for Computing at the Karlsruhe Institute of Technoloogy we will integrate these methods into scalable simulation protocols based on software standards developed by leading European providers of HPC resources into a powerful platform for multiscale materials modelling. We will deploy a computational science infrastructure through models ,tools ,algorithms ,workflows and services by achieving the following goals : Workflow and services We will solve the challanges of adaptable multiscale materials simulation by linking multiscale simulation methods into worlflows to provide powerful new e-infrastructures for a comprehensive description of macroscopic device function on the basis of their nanoscale building blocks .The resulting e-infrastructure will be an open toolkit based initially on the software codes developed by the modelling groups of this consortium .It will be hosted and maintened as DEISA and PRACE computer centers throughout Europe to provide solutions to materials simulation challanges .Most important ,however ,the MMM@HPC framework will be open to addditional software providers at any time during this project ,and after its termination it will grow into a versatile platform for materials modelling that can address a wide and extensible range of challenges . Realization of this project will provide the research European community with a leading edge software infrastructure that will exploit the highest quality computational and date resources enabling Europe to address the emerging grand challenges in science and engineering .The workflows will be realized on the basis of existing solutions ,such as the UNICORE workflow system ,which is implementing the workflow concept as a container of integreted services .This service permits the development ,adaptation ,maintenence of scientific software on dynamically evolving hardware platforms ,because it decouples the maintainance of individual modules (software packages ) from the interfaces and workflows within which they are exploited .It is therefore possible to exchange one software package with another for some specific task in a complex workflow when a new computational platform becomes available .The promotion of approprieted software standards both for the workflows and the interfaces will provide scalability ,evolution and interoperation in integrated platforms (see WP SA1 and JRA1) .

HPC and Integration Application

We will ensure the ability to fully and timely exploit high performance and distributed computing capabilities to pairing modelling groups with supercomputing centres to identify the most powerful platform for each of the software packages maintained by the partners of this project in work package SA3 ,these partners will work together to optimize and parallelize the software packages for computational archictures that are best suited for them .All modelling groups partecipating in this project have demonstrated experience in the exploitation of high performance computer architectures and all involved supercomputer centres will provide services to the modelling groups to realize their integration tasks .We will also define the interfaces that will permit these software packages to be used in the workflow developed in the course of the project and to integrate our state of the art scientific application software in a European e-infrastructure .We stress that the development of individual simulation modules is not a goal of this project .

Proof-of-Principle Demonstration in Key Applications

Demonstration of the deployment of a computational science infrastructure requires identification of a few key problems of acknowledged relevance to the European research infrastructure and European industrial R&D efforts in the materials sciences and demonstration of successful proof of principle simulations for such problems ,With the development of e-infrastructures ,we enter a new phase in the deployment of scientific software which acceptance will be contingent on the perception of (industrial) users that (a) such software satisfies pressing needs in their R&D programs and (b) the barriers to exploit the solutions developed by this project are sufficiently low to justify the effort .

We have therefore identified four simulation challenges of indusputed importance for industrial European R&D efforts in the materials sciences :

• Development of efficient organic light emitting diodes (WP JRA2) ,in close cooperation with the EU NMP project MINITOR ,including BASF AG .
• Optimization of lithium ions batteries (WP JRA5 )
• Carbon based devices for electronics (WP JRA4 ,Nokia Reserach Center)
• Modelling charge transport

For each of these areas of research ,we have teamed partners in this consortium comprising modelling groups ,resources providers and (mostly important) companies actively involved in industrial R&D efforts in these fields ,in order to demonstrate the value of MMM@HPC for addressing challenge problems in the development of new materials .Together ,these partners will perform challenging proof of principle simulations on the computational architectures provided by the supercomputing partners ,demonstrating the usefulness and power of the e-infrastructure developed in this project .The results of these demonstrations will be a key prerequisite to attract new users and software providers to the MMM@HPC project at an early stage .

Community Building

In the duration of this project we shall disseminate this concept of an e-infrastructure to users and providers of materials modelling solutions throughout Europe and actively recruit new groups to nucleate a growth process for the MMM@HPC initiative .By forming an open and unified community of computational scientists on the MMM@HPC e-infrastructure this project will strengthen Europe 's international role as software producer and user by providing a platform where novel solutions to key aspects of materials modelling can find use far beyond userbasis that can be reached by a individual scientific group developing the software .We will hold several open workshops where the concept .worlflows and modules of MMM@HPC will be explained and demonstrated to the users of the MMMòHPC framework :we hope to initiate a fast growth of the exploitation of this e-infrastructure in the academic and industrial materials science community .We will also present the results of this project using the internet facilities (project's own and DEISA/PRACE sites) and also through publication at selected conferences (suce as organizing symposia at the European Materials Research Society EMRS conference ).