Browsing by Author "Morillo, Julian"
Morillo, Julian; Vassaux, Maxime; Coveney, Peter V.; Garcia Gasulla, Marta (Springer, 2022)
Restricted access - publisher's policyThe most widely used technique to allow for parallel simulations in molecular dynamics is spatial domain decomposition, where the physical geometry is divided into boxes, one per processor. This technique can inherently ...
Wagner, Michael; López, Victor; Morillo, Julian; Cavazzoni, Carlo; Affinito, Fabio; Gimenez, Judit; Labarta Mancho, Jesús José (Institute of Electrical and Electronics Engineers (IEEE), 2017)
Open AccessIn this paper, we address the decreasing performance of the FFTXlib, the Fast Fourier Transformation (FFT) kernel of Quantum ESPRESSO, when scaling to a full KNL node. An increased performance in the FFTXlib will likewise ...