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CP2K - Sparse Linear Algebra on 1000s of cores
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 ...
Improving the scalability of CP2K on multi-core systems
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 ...
Adding Parallel I/O to PARA-BMU
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 ...
Improving the performance of GWW
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
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 ...