3 papers
cs.MS2020
A highly scalable approach to solving linear systems using two-stage multisplitting
Nick Brown, J. Mark Bull, Iain Bethune
Iterative methods for solving large sparse systems of linear equations are widely used in many HPC applications. Extreme scaling of these methods can be difficult, however, since g…
physics.chem-ph2020
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
cs.CE2016
ExTASY: Scalable and Flexible Coupling of MD Simulations and Advanced Sampling Techniques
Vivekanandan Balasubramanian, Iain Bethune, Ardita Shkurti +5
For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajector…