Recent Submissions

  • 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’ ...

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