CoSeC: Computational Science Centre for Research Communities Barbara Montanari CoSeC Director & Acting Head of Applications Division Scientific Computing Department STFC

Partnerships in Research Software CoSeC supports the advancement of research by: developing software in multiple disciplines providing a hub for exchanging knowledge through training and outreach nurturing strong collaborations among researchers

CoSec: a New Partnership of Research Councils

One Centre, Two Sites Daresbury Lab Rutherford Appleton Lab

Community Support CCP4 HEC Biosim CCP5 HEC UKCP CCP9 HEC MCC CCPi CCP-NC CCP-mag CCP Plasma CCP-EM CCP PET-MR CCPQ CCPBiosim HEC Biosim HEC UKCP HEC MCC HEC Plasma HEC UKCOMES Software Outlook

What CoSeC People Do Train & support users Develop theories & methods Science domain expertise Develop theories & methods Develop software Software performance, optimization & porting Data post-processing Maintain, license & distribute software Workflow & visualization Validate & consolidate methods Develop staff Train & support users Build community

1973: Dawn of the CCPs “Primary aim is to bring together scientists to: Provide for the rapid interchange of information on theory, algorithms, and computer codes Collect, maintain and develop relevant items of software Encourage basic research by providing facilities for rapid computer implementation of new methods and techniques Assess and advice on associated computational needs Disseminate information among scientists” Computer Physics Communications 114 (1998) xii-xvii

Origin of UK Software Infrastructure “To assist the CCPs, the Science Research Council will provide support as follows: Support from staff from the Research Council’s Laboratories Short term appointments of Senior Visiting Fellows Longer term Research Assistantships Funding for networking events” Computer Physics Communications 114 (1998) xii-xvii

Origin of UK Software Infrastructure “To assist the CCPs, the Science Research Council will provide support as follows: Support from staff from the Research Council’s Laboratories Short term appointments of Senior Visiting Fellows Longer term Research Assistantships Funding for networking events” Computer Physics Communications 114 (1998) xii-xvii

The Past Modelling& simulation calculation Output data analysis, visualisation & processing Job submission Input preparation Biology Engineering Biochemistry Medical Science Physical Sciences

The Present Modelling& simulation calculation Output data analysis, visualisation & processing Job submission Input preparation Biology Engineering Biochemistry Medical Science Physical Sciences

Code Usage and User Training Metrics Blue: total Red: total/staff headcount

A Question of Balance Across the ecosystem that is the UK software infrastructure, we need to balance time and resource spent on: Shorter term “low hanging fruits” Longer term, larger scale software development efforts Nourishing and maintaining expertise

STFC: Home of the Large Experimental Facilities ISIS Neutron Source Diamond Light Source Central Laser Facility Common goal with RSEs: support research

Materials Workbench K. Dymkowski et al.

Hartree Centre and CoSeC Located at Daresbury Lab Partnership with IBM, Atos, etc. CoSeC expertise and codes are used for a number of computational science projects for Industry

Scientific Computing Department CoSeC Computational Science & Engineering Data & systems div., computational maths, software engineering, visualization

Scientific Computing Department: Tier1 Centre for CERN

Scientific Computing Department: JASMIN A world leading, unique hybrid of: 16PB high performance storage (~250GByte/s) High-performance computing (~4,000 cores) Non-blocking Networking (> 3Tbit/sec), and Optical Private Network WAN’s Coupled with cloud hosting capabilities JASMIN Holds >60% of Data used by the latest IPCC report on Climate change. JASMIN = Joint Analysis System Meeting Infrastructure Needs. A “Super Data Cluster” not a “Super Computer” Data movement and analysis. Funded by NERC for all of NERC sciences. Hosted at STFC RAL by the Research Infrastructure group of the SCD Satellite data, weather data. Climate simulations from the biggest super computers (“Archer”, MetOffce “Monsoon”, DKRZ.) Eg JASMIN Holds >60% of Data used by the latest IPCC report on Climate change. Largest data set 600TB Plus other environmental research eg Genetic data from bugs in the environment (Environmental Genomics) 16 PetaBytes useable (20PB raw) ~ 3,200,000 DVD’s = ~ 6km high tower of DVD’s or > 36,000 years of MP3 Two largest Panasas ‘realms’ in the world (109 and 125 shelves). Largest single site Panasas customer in the world (251 shelves) 900TB useable (1.44PB raw) NetApp iSCSI/NFS for virtualisation + Dell Equallogic PS6210XS for high IOPS low latency iSCSI 4,000 CPU cores split dynamically between batch cluster and cloud/virtualisation (VMware vCloud Director and vCenter/vSphere) 39 Racks >3 Tera bits per second bandwidth (~3500 DVD’s per minute). IO Capability of ~250GBytes/sec – Arguably in the top 10 in the world for IO performance. “hyper” converged network infrastructure - 10GbE + MPI low latency (~10uS) + iSCSI over same network fabric. (ie No separate SAN or Infiniband) Finalist for BCS UK industry Awards “Big Data Project of the Year” 2012 and 2014 Managed with 2FTE. Recruiting for a 3rd team member

Scientific Computing Department: Data Division Integrated data management pipelines for data handling From data acquisition to storage A Catalogue of Experimental Data Metadata as Middleware Automated metadata capture Providing access to the user Integrated into Analysis frameworks In daily production use at the large experimental facilities

CoSeC People & RSEs Research Councils job portal: www.topcareer.jobs We share all your values: Support, courage, community, diversity,…. We share many of your issues: Bus factor, … Some significant differences: Type of contract, length of service Research Councils job portal: www.topcareer.jobs

CoSeC People and RSEs Common goal: support research Let’s continue to support each other and work together Let’s lobby together at all levels for recognition of the importance of research software and the people who write it

Theme for the event: Joining Up the UK e-Infrastructure

Many thanks to: All the super talented CoSeC people Our communities and steering bodies RSE Chairs for allowing us to host the CoSeC launch here CoSeC launch team: Cathy Jones Damian Jones Marion O’Sullivan Dominik Jochym Andy Collins