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Where does it go from here? The place of software in digital repositories
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 ...
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 ...
CP2K – Scalable Atomistic Simulation for the PRACE Community
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 ...
Application Porting from External Developers
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 ...
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 ...