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    • Hybrid parallelization of molecular dynamics simulations to reduce load imbalance 

      Morillo, Julian; Vassaux, Maxime; Coveney, Peter V.; Garcia Gasulla, Marta (Springer, 2022)
      Article
      Restricted access - publisher's policy
      The 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 ...
    • Performance analysis and optimization of the FFTXlib on the Intel knights landing architecture 

      Wagner, Michael; López, Victor; Morillo, Julian; Cavazzoni, Carlo; Affinito, Fabio; Gimenez, Judit; Labarta Mancho, Jesús José (Institute of Electrical and Electronics Engineers (IEEE), 2017)
      Conference report
      Open Access
      In 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 ...