Recent Submissions

  • Proceedings of the SC15 Workshop on Producing High Performance and Sustainable Software for Molecular Simulation 

    Trott, Christian; Shan, Tzu-Ray; Moore, Stan; Thompson, Aidan; Plimpton, Steve; Höhnerbach, Markus; Ismail, Ahmed; Bientinesi, Paolo; Elena, Alin Marin; Lalanne, Christian; Gamayunov, Victor; Civario, Gilles; Lysaght, Michael; Todorov, Ilian; Bethune, Iain; Collis, Antonia; Gobbo, Gianpaolo; Leimkuhler, Benedict; Sarupria, Sapna; Hanger, Walter; DeFever, Ryan; Ngo, Linh; Apon, Amy; Izaguirre, Jesús; Thain, Douglas; Darve, Eric; Di Remigio, Roberto; Crawford, Daniel; Frediani, Luca; Lindahl, Erik; Phillips, James; Walker, Ross (University of Edinburgh, 2016-09)
    These are the proceedings of the SC15 Workshop on Producing High Performance and Sustainable Software for Molecular Simulation, which was organised as part of the APES project. Please see the Introduction and Table of ...
  • Software sustainability: issues, challenges and initiatives 

    Chue Hong, Neil (2015-07-29)
    The Software Sustainability Institute (SSI) was recently awarded funding from EPSRC, ESRC and BBSRC to continue tackling issues and challenges around research software. In this seminar, I'll talk about some of the ...
  • EPSRC Research Data and Publication Policies 

    Chue Hong, Neil; Jackson, Adrian (2015-05-27)
    EPSRC has recently introduced policies that require work they fund to both publish results in open access journals and make data generated or collected in that research openly available. These policies are likely to be ...
  • High Performance MP2 for Condensed Phase Simualations 

    Reyes, Ruyman; Bethune, Iain (2013-02)
    This report describes the results of a PRACE Preparatory Access Type C project to optimise the implementation of Møller-Plesset second order perturbation theory (MP2) in CP2K, to allow it to be used efficiently on the PRACE ...
  • Adding Parallel I/O to PARA-BMU 

    Johnson, Nick; Bethune, Iain (2012-10-01)
    VOX-FE is a voxel-based bone modelling suite. The solver part of the suite - PARA-BMU - currently uses only serial I/O routines which lead to poor scalability. We enhance the code by adding parallel I/O routines based on ...
  • Application Porting from External Developers 

    Labarta, Jesus; Bethune, Iain; Garcia, Marta; Lopez, Victor; Rilley, Graham (2012-08-31)
    Different developers outside the project or applications not initially considered in it have been identified and addressed in order to assess how the MPI/SMPSs model could be used in those cases. Different levels of depth ...
  • CP2K – Scalable Atomistic Simulation for the PRACE Community 

    Bethune, Iain; Carter, Adam; Stratford, Kevin; Korosoglou, Paschalis (2012)
    This report describes the work undertaken under PRACE-1IP to support the European scientific communities who make use of CP2K in their research. This was done in two ways – firstly, by improving the performance of the code ...
  • CP2K - Sparse Linear Algebra on 1000s of cores 

    Bethune, Iain (2012-01-17)
    CP2K is a freely available atomistic and molecular simulation code, able to study of a wide range of molecular and bulk materials with methods including classical potentials, density functional theory (DFT), Hartree-Fock ...
  • Million Atom KS-DFT with CP2K 

    Bethune, Iain; Carter, Adam; Guo, Xu; Korosoglou, Paschalis (2011)
    CP2K is a powerful materials science and computational chemistry code and is widely used by research groups across Europe and beyond. The recent addition of a linear scaling KS-DFT method within the code has made it possible ...
  • Improving the scalability of CP2K on multi-core systems 

    Bethune, Iain (2010-09-22)
    Six months of HECToR dCSE funding was given to implement mixed-mode OpenMP parallelism in CP2K, building on the results of an earlier successful dCSE project. Improved scalability of up to 8 times as many cores was ...
  • Improving the performance of GWW 

    Bethune, Iain (2010-08-09)
    In this report, we present the results of investigation into improving the per- formance of GWW, part of the Quantum Espresso suite of software for ab initio simulation. In particular, the 3D Fourier Transform was found ...
  • Improving the performance of CP2K on HECToR 

    Bethune, Iain (2009-07-29)
    This report presents the results of a HECToR dCSE project to improve the performance of CP2K, a freely available and popular Density Functional Theory code, on HECToR. Building on a recently implemented domain decomposition ...
  • Improving the Performance of CP2K on the Cray XT 

    Bethune, Iain (The Cray User Group, 2010-05)
    CP2K is a freely available and increasingly popular Density Functional Theory code for the simulation of a wide range of systems. It is heavily used on many Cray XT systems, including ‘HECToR’ in the UK and ‘Monte Rosa’ ...
  • Where does it go from here? The place of software in digital repositories 

    Chue Hong, Neil (2012-07)
    The open repositories community has made great strides in recent years in addressing interoperability, policy and providing the arguments for open access and sharing. One aspect of open research which has come to prominence ...

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