Advancing Computational Science in Academic Institutions Organisers: Dan Katz – University of Chicago Gabrielle Allen – Louisiana State University Rob Allan – Daresbury Laboratory

Aims and Objectives These workshops will bring together HPC centre representatives, academic users and policy makers to discuss the advancement of computational science research, education and culture at academic institutions and how HPC centres fit into national and international cyber-infrastructures. A resulting report targeted at providing input to the future goals and roadmaps of agencies such as EPSRC and JISC will identify findings and make recommendations for developing, assessing and sustaining computational research. The workshops will help to start a dialogue around iniatives such as the NSF Cyberinfrastructure for 21st Century Science and Engineering in the USA and could provide input to both the US initiative the European Commission and the G8.

Cyberinfrastructure for 21st Century Science and Engineering … As a logical next step, it is imperative that NSF develop a strategic long term vision of what is being called a Cyberinfrastructure Framework for 21st Century Science and Engineering (CF21). This vision will need to address concepts and capabilities such as: 1. High end computational, data, visualization and sensor-based systems and the associated user support needed for transformative science; HPC systems and services of all types and flavors, networking, interoperable data systems and mining, including a focus on sustainability and extensibility.

CF21 contd Activities that link cyberinfrastructure framework into campuses (including government and business) and programs that provide the widely dispersed, most broadly based activities and resources; grids, cloud computing, loosely coupled campus services, federated ID management and hybrid networks involving wireless and social networks. 3. Major national and international research facilities and collaborations including large scale NSF collaborative facilities and projects, cyberinfrastructure developed across NSF and other government agencies, including international partners. 4. A comprehensive plan for education and outreach in computational science to support learning and workforce development for 21st century science and engineering....

CCT-TR Computational Science, Infrastructure and Interdisciplinary Research on University Campuses - Experiences and Lessons from the Center for Computation and Technology Gabrielle Allen and Daniel S. Katz Computational science, interdisciplinary research and the use of information technology are transforming education, research, and institutional culture in academic institutions. In the decade, Louisiana has targeted signi fi cant resources to these areas, one outcome of which has bthe establishment of the Center for Computation and Technology (CCT) at Louisiana State University (LSU). This white paper, a contribution to the NSF Workshop on HPC Center Sustainability, aims to catalyze a broader investigation into the motivation for interdisciplinary, computational science research centers, and best practices for establishing, running, and evaluating such centers in academic environments. This paper is the work of Gabrielle Allen (CCT Assistant Director, 2003 to 2008 and Daniel S. Katz (CCT Director of Cyberinfrastructure Development, 2006 to 2009), and does not re fl ect the views or opinions of the CCT or LSU.

The CS Triangle

Workshop History/ Programme 1.Meeting 21-22/4/2010 followed by writing up notes on 23/4/2010, apologies - cancelled because of air traffic disruption 2.Consultation with HPC-SIG at meeting, Cardiff, 28/4/2010 (Rob) plus discussion off-line 3.NSF Workshop on High Performance Computing Center Sustainability - May 3-5, 2010 (Dan/ Gab will provide info to this US group) 4.Meeting at e-SI 2-3/6/2010 followed by writing on 4/6/2010, 5.Feedback to NGS at their meetings or through contacts 6.Second meeting at NeSC followed by writing. When? Should this be a joint mtg? 7.There are also other meetings scheduled in USA 8.Feedback as above 9.Preparation of final report

Focuses 1: 1) Goals and Assessment what should an effort to advance computational science achieve in an academic environment? what should be the goals of an HPC centre? work at local level? support regional initiatives? how can the centres strengthen the national HPC identity? how should success or failure be measured? what are reasonable timescales for success? what are the challenges?

Focuses 2: 2) Cyber-infrastructure what are the challenges for advancing cyber-infrastructure in a university setting? what is the optimal operational model for a campus cyber- infrastructure? where should the campus cyber-infrastructure fit in the overall university structure and administration? how should an HPC centre integrate with national and international cyber-infrastructure? what balance of compute, network, storage, visualization and collaboration infrastructure is needed? what level and what type of support personnel are needed?

Focuses 3: 3) Research how should research be enabled and integrated with an HPC centre? how are the needs of researchers with different computational experience and requirements met? how is innovative and transformational research encouraged? is there a well structured mechanism for research to drive the mission of the HPC centre? what is the involvement of faculty, postdocs, and students with the centre?

Focuses 4-5: 4) Education what method are available for education and training of undergraduate and graduate students in computational science? 5) Collaborative and inter-disciplinary Research how do HPC centres encourage and support inter- disciplinary research? how will the centre support research in non-traditional computational fields such as the arts and humanities?

Day 1: INTRO - from organizers (this talk) 1:15-1:30WHO is here? TALK - Gabrielle Allen - experiences at CCT and review of the CS triangle SESSION 1 - Review and complete table of HPC and Grid facilities and e-Science Initiatives in the UK and those represented by international experts. What are the existing connections between these different entities? BREAK SESSION 2 - Discuss successes of current and past initiatives/ facilities. Where are there obvious problems to address? How have these been addressed internationally? … RJA will take notes during these sessions. If you do not wish certain comments to be captured, please say so! DINNER at the Hotel du Vin

Day 2: :30 SESSION 1 - TBD BREAK SESSION 2 - TBD LUNCH SESSION 3 – TBD, including plans for second meeting (we will outline Day 2 agenda during the later sessions today)

Questions? Welcome and Introductions...