High Performance Computing

UK-RAMP

A major new five year EPSRC Software Development project, UK-RAMP, a four-site collaboration on electron atom and molecule scattering with multiphoton interactions, began in October 2009 (QUB, UCL, OU and DL: investigators Professor K Taylor (PI) with Dr H Van der Hart and Professor P G Burke, Professor J Tennyson, Dr J D Gorfinkiel and Dr M Plummer respectively). UK-RAMP has two main ojectives for its first two years. OU/UCL will upgrade the UK molecular R-matrix codes (Dr Joanne Carr has an 18-month project to impose best practice and modern programming, with advice as/if needed by M Plummer at DL). QUB will work on applying techniques from the 2-electron laser-atom HELIUM code to interface with an R-matrix inner region, thus treating general atoms (Dr Laura Moore). Later stages of the project will merge the molecular inner region work with the QUB work to allow treatment of molecules in laser fields. From April 2010 DL (Dr Andrew Sunderland and MP) will adapt the massively parallel PFARM code to cope with a molecular inner region.

Rigorous programming and version control rules are being applied to the OU/UCL projects, maintained as CCPForge projects UKRmol-in and UKRmol-out. These rules are recommended generally. We present documents on a beginner's guide to Subversion workflow (author JM Carr, with acknowledgements to the Subversion manual) and best practice coding standards (authors M Plummer, JM Carr and JD Gorfinkiel, acknowledgements to the materials science code CASTEP coding guide).

As of March 2010, we are pleased to announce the initial release on CCPForge of the UKRmol-in suite of programs. This is the first release of the inner region codes. A gzipped tar file containing the source code, documentation and test cases (with outputs for reference) can be downloaded. Please note that in order to download this file, one must be registered both on CCPForge and as a user on the UKRmol-in project. To register as a new user on CCPForge, visit the site and click the "New Account" button in the top left-hand corner. Then, you can register with our project by visiting UKRmol-in and clicking the "Request to join" link. Both require approval by the appropriate administrator.

General

Dr M P Scott and Dr C Ramsbottom (QUB) manage a PPARC/STFC consortium Atomic Physics for Astrophysics which makes use of the (EPSRC-funded) DL/QUB parallel R-matrix package PRMAT on HECToR (and previously on HPCx) to calculate electron scattering data for the iron-peak elements.

As noted in the 2006 CCP2 News bulletins, Professor Taylor and colleagues Barry Doherty and Jonathan Parker (QUB) were awarded a UK Research Councils' HEC Strategy Committee High Performance Computing Prize in the category of fastest application improvement, for their work on re-engineering the HELIUM code on HPCx. Professor N S Scott and Dr M P Scott (QUB), together with colleagues L Ixaru (Horia Hulubei National Institute of Physics and Nuclear Engineering POB MG-6, Bucharest) and C Denis (University Pierre et Marie Curie-Paris 6), were awarded the UK Research Councils' HEC Strategy Committee HPC Prize (2006) for machine utilization, for work on the fast computation of Slater integrals needed for the 2DRMP code. Both groups were successful in obtaining EPSRC HPC Software Development Grants in 2007 for their respective projects.

Members of the CCP2 Working Group were responsible for putting together the Atomic, Molecular and Optical Physics section of the science case for the next generation of UK HPC platforms to follow HECToR.

Past Projects

Groups within CCP2 interested in the exploitation of high performance computing techniques to investigate atomic and molecular scattering problems formed a Consortium, the Multiphoton and Electron Processes HPC Consortium. The consortium, chaired by Professor K T Taylor (QUB) was funded by EPSRC to use the computer resources at CSAR and at HPCx. Professor Taylor's group is currently working on HECToR.