A worldwide e-Infrastructure and Virtual Research Community for NMR and structural biology Alexandre M.J.J. Bonvin Project coordinator Bijvoet Center for Biomolecular Research Faculty of Science, Utrecht University the Netherlands

WeNMR VRC (Sept. 2013) Largest VO in the life sciences > 575 registered users (35% outside EU) ~ CPU cores > 4.7M CPU hours over the last 12 months > 1.8 million jobs over the last 12 months User-friendly access to Grid via web portals NMR SAXS

Our 2020 vision Provide off-the-shelves e-Science solutions to not only high profile projects but also the long tail of research with e-Infrastructure solutions for open data sharing, user-friendly access to complex software solutions and computational resources, all of which gathered into a virtual research environment, in order to boost the research output.

How should the EGI middleware services evolve? What are the new required features? GPU access would be interesting Transparent access to various infrastructures (HPC, HTC, various middlewares) – e.g. “à la SAGA adaptors” Minor points: – Ways to recover job data that exceeded the queue limit – Resources / queue slots adapted to application (more a site issue) – e.g. priorities adapted to requested time

New domain-specific services and tools to better serve a wider user community Data sharing à la Dropbox (without the need for X509 certificates) Persistent storage and file identification (e.g. Xenodo) File transfer (i.e. making large files available to other) – thus rather repositories to allow data download (not site to site transfer) No need for user interfaces – too much depending on application – not generic enough in general

Integration needs Seamless access to PRACE and XSEDE would be nice – BUT access mechanism is based on grant applications and reviews - i.e. no opportunistic computing Links to ESFRI project: yes, but we will have to wait and see how these will look like in Also not clear what will be the infrastructure to link to. And some ESFRI projects are already served e.g. Biomedical sciences ESFRIs are in principle already served by ELIXIR and BioMedBridges - no grid involved. Cross-infrastructure federated identify provisioning would be great – BUT current experience indicates that this is still a one-to-one negotiation process – with different privacy rules and limitations (e.g. on sensitive data) depending on the country

How can EGI better serve our user community? Collaboration tools – yes! (including data sharing) Training – probably only for operators of e-infrastructure and portals (in our case users do not see the underlying e- infrastructure) Application porting – not likely that the expertise is at EGI level... Advanced software solutions are often a collection of applications linked by complex workflows.