Bio Excel Intro Erwin Laure KTH Bio Excel

Bio. Excel - Intro Erwin Laure, KTH

Bio. Excel Consortium PDC Center for High Performance Computing • • • KTH Royal Institute of Technology – Sweden University of Utrecht – Netherlands University of Edinburgh - UK BCS and IRB – Spain MPG and Juelich HPC center – Germany EMBL-EBI – Germany University of Manchester – UK Forward Technologies – Sweden IHC/Pistoia Alliance - UK

Bio. Excel Objectives PDC Center for High Performance Computing Excellence in Biomolecular Science Improve the performance, efficiency and scalability of selected software packages – – – GROMACS (Molecular Dynamics Simulations) HADDOCK (Integrative modeling of macro-assemblies) CPMD (hybrid-QM/MM code for enzyme studies) Excellence in Usability Improve the usability of ICT technologies for biomolecular researchers – Devise efficient workflow environments with associated data handling and integration of simulation and analysis codes Competence-building among academia and industry Promote best practices and train end users to make best use of both software and computational infrastructure – – academic and non-profit users; industrial users; independent software vendors (ISVs) and academic code providers of related software; and academic and commercial resource providers Work towards a sustainable structure Develop appropriate governance structures and a sustainable business plan

Bio. Excel Pillars PDC Center for High Performance Computing

Value propositions of Bio. Excel PDC Center for High Performance Computing • • Drive key biomolecular application development for the benefit of key users Adapt widely used software for future hardware development Ease the use of e-Infrastructure through workflows and data management capabilities Provide a complete chain of services for biomolecular life-science application implementation on e-Infrastructures through our partners and their contact network. Considerably shorten the time to obtaining results across all market segments. Improve the utilization of hardware resources (potential direct monetary savings) Intensifying collaborative software development work and the quality thereof Strengthen the European life science software ecosystem and encourage collaborations between academia and ISVs

Bio. Excel Structure User Groups PMB SAB Lead Scientist WP 1 Project Office EB WP 2 WP 3 WP 4 WP 5 WP 6 Software Environments Consultancy Diss/Training Governance Mgmt KTH/UU IRB/UMan EPCC/IHC KTH/EBI FT/BSC KTH

Co. E projects Co. Es are expected to be: (1) User-driven, with the application users and owners playing a decisive role in governance; • Who are the users, which application, what is the role of the users? (2) integrated: encompassing not only HPC software but also relevant aspects of hardware, data management/storage, connectivity, security, etc. : • What type of integration & how will it be implemented?

Co. E projects Co. Es are expected to be: (3) multidisciplinary: with domain expertise colocated alongside HPC system, software and algorithm expertise; • Which expertises are available? (4) distributed with a possible central hub, federating capabilities around Europe, exploiting available competences, & ensuring synergies with national/local programmes; • What steps are being proposed? Anything missing and its significance?

Co. E projects Co. Es will address provision of services such as: o developing, optimising and scaling HPC application codes towards peta & exascale computing; o testing, validating & maintaining codes & managing the associated data; quality assurance; o co-design of hardware, software & codes; o consultancy to industry & SMEs; • • • How close to exascale? Which & what co-design will be implemented? When are results expected? Which codes will be available? Which will be Open source? What co-operation with industry & SMEs is anticipated?

Co. E projects Co. Es will address: Sustainability embracing a wide range of service models and funding from a mixture of sources, including through sponsorship by industry or hybrid public-private models. Clear business plans are expected to be presented. • Which service models are proposed and how that will be implemented?

Co. E projects Co. Es will address: Creating communities around specific codes that impact the target sectors, involving ISVs where appropriate, & exchange of best practices in particular for SMEs. • Which codes for what communities? • How to build critical mass? How to be a focal point? • Which is the role of ISVs? • Which best practices and how to exchange? • Which SMEs will be targeted?

Co. E projects Co. Es will address: A governance structure driven by the needs of the users. Commercial management expertise will be needed along with technical expertise to manage industry clients and supply chains, in addition to users from academia. • Which governance structure? Commercial expertise? Co. E should provide pan-European support including to EU countries & regions with less HPC-resources • What & how pan-European support will be made available?