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Annual Report 2017 CoSeC Computational Science Centre for Research Communities EPSRC Service Level Agreement with STFC for Computational Science Support FY 2016/17 Report and Update on FY 2017/18 Work Plans June 2017 Page 1 of 95 Page 2 of 95 Table of Contents Background ............................................................................................................................................. 5 STFC News ............................................................................................................................................. 7 CoSeC Project Office .......................................................................................................................... 8 Project Office – Summary Report (1 April 2016 – 31 March 2017) ...................................... 8 Project Office – 2017/18 Plans (1 April 2017 – 31 March 2018) ........................................... 8 CCP5 – Computer Simulation of Condensed Phases ........................................................................ 9 CCP5 – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ................................................... 10 CCP5 – Summary Report (1 April 2016 – 31 March 2017) ................................................ 13 CCP5 –2017 / 18 Plans (1 April 2017 – 31 March 2018) .................................................... 14 CCP9 – Electronic Structure of Solids .............................................................................................. 15 CCP9 – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ................................................... 15 CCP9 – Summary Report (1 April 2016 – 31 March 2017) ................................................ 17 CCP9 – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ................................................... 18 CCP-mag – Computational Multiscale Magnetism ........................................................................... 19 CCP-mag – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ............................................ 19 CCP-mag – Summary Report (1 April 2016 – 31 March 2017) .......................................... 20 CCP-mag – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ............................................ 21 CCPNC – NMR Crystallography ....................................................................................................... 21 CCPNC – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ............................................... 21 CCPNC – Summary Report (1 April 2016 – 31 March 2017) ............................................. 23 CCPNC – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ............................................... 24 CCPQ – Quantum Dynamics in Atomic Molecular and Optical Physics .......................................... 24 CCPQ – 2016 / 17 Plans (1 April 2016 – 31 March 2017) .................................................. 25 CCPQ – Summary Report (1 April 2016 – 31 March 2017) ................................................ 27 CCPQ – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .................................................. 28 CCP-Plasma – HEC-Plasma Physics ............................................................................................... 29 CCP Plasma/HEC Plasma – 2016 / 17 Plans (1 April 2016 – 31 March 2017) .................. 29 CCP Plasma/HEC Plasma – Summary Report (1 April 2016 – 31 March 2017) ................ 30 CCP Plasma/HEC Plasma – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .................. 30 CCPi – Tomographic Imaging ........................................................................................................... 31 CCPi – 2016 / 17 Plans (1 April 2016 – 31 March 2017) .................................................... 31 CCPi – Summary Report (1 April 2016 – 31 March 2017) .................................................. 33 CCPi – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .................................................... 34 CCP-PET/MR - Positron Emission Tomography (PET) and Magnetic Resonance (MR) Imaging .. 35 CCP-PetMR – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ........................................ 35 CCP-PetMR – Summary Report (1 April 2016 – 31 March 2017) ...................................... 36 CCP-PetMR –2017 / 18 Plans (1 April 2017 – 31 March 2018) ......................................... 37 CCPBioSim - Biomolecular Simulation at the Life Sciences Interface ............................................ 37 CCPBioSim – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ......................................... 38 CCP-BioSim – Summary Report (1 April 2016 – 31 March 2017) ...................................... 40 CCP-BioSim – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ........................................ 41 Page 3 of 95 MCC – Materials Chemistry Consortium ........................................................................................... 42 MCC – 2016 / 17 Plans (1 April 2016 – 31 March 2017) .................................................... 42 MCC – Summary Report (1 April 2016 – 31 March 2017) .................................................. 45 MCC – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .................................................... 47 UKCP – UK Car-Parrinello Consortium ............................................................................................ 49 UKCP – 2016 / 17 Plans (1 April 2016 – 31 March 2017) .................................................. 49 UKCP – Summary Report (1 April 2016 – 31 March 2017) ................................................ 50 UKCP – 2017 / 18 Plans (1 April 2017 – 31 March 2018) .................................................. 50 UK-COMES - UK Consortium on Mesoscale Engineering Sciences ............................................... 51 UK-COMES – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ......................................... 51 UK-COMES – Summary Report (1 April 2016 – 31 March 2017)....................................... 52 UK-COMES – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ......................................... 53 HEC Plasma Physics ........................................................................................................................ 53 HECBioSim ....................................................................................................................................... 53 HECBioSim – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ......................................... 54 HECBioSim – Summary Report (1 April 2016 – 31 March 2017) ....................................... 55 HECBioSim – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ......................................... 56 Software Outlook ............................................................................................................................... 58 Software Outlook – 2016 / 17 Plans (1 April 2016 – 31 March 2017) ................................ 58 Software Outlook – Summary Report (1 April 2016 – 31 March 2017) .............................. 60 Software Outlook – 2017 / 18 Plans (1 April 2017 – 31 March 2018) ................................ 62 Resource Planning and Yearly Costing ................................................................................................ 63 Level of funding and resource for the current SLA cycle ....................................................... 63 Planned Resource Profiles .................................................................................................... 64 2016/17 Planned vs Actual Resource ................................................................................... 65 Metrics ................................................................................................................................................... 66 Metrics breakdown by area ................................................................................................... 68 Appendix 1: Detailed 2017 / 18 Plans ................................................................................................... 69 Appendix 2: Highlight Papers ................................................................................................................ 78 Appendix 3: Major Code Developments ............................................................................................... 79 Appendix 4: Training and Outreach ...................................................................................................... 84 Appendix 5: Risks ................................................................................................................................. 90 Risks .................................................................................................................................................. 90 Planned Staff to Project Bookings .................................................................................................... 91 Page 4 of 95 Background The Computational Science Centre for Research Communities (CoSeC) aims to enrich computational science and engineering research by enabling research communities to advance their work and exploit the full spectrum of local and national computing facilities. It ensures the continued development and long-term maintenance of software which makes optimum use of the whole range of hardware available to the scientific community, from the desktop to the most powerful national supercomputing facilities. This document refers specifically to the CoSeC activities in the areas
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