Academic Research, Training & Support (ARTS)
Recent Submissions
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The characters and properties of the physostigma venenosum
(The University of Edinburgh, 1862) -
Secondary degeneration following unilateral lesions of the cerebral motor cortex: an experimental research
(The University of Edinburgh, 1901)The following thesis contains a record of the results anatomical and physiological of a number of experiments undertaken at the suggestion of Professor Schafer with a view to determine the path pursued by the fibres of ... -
High Performance MP2 for Condensed Phase Simualations
(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
(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
(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
(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
(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
(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
(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
(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
(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
(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’ ...
