3 papers
cs.CE2017
The Tersoff many-body potential: Sustainable performance through vectorization
Markus Höhnerbach, Ahmed E. Ismail, Paolo Bientinesi
Molecular dynamics models materials by simulating each individual particle's trajectory. Many-body potentials lead to a more accurate trajectory simulation, and are used in materia…
cs.CE2017
LAMMPS' PPPM Long-Range Solver for the Second Generation Xeon Phi
William McDoniel, Markus Höhnerbach, Rodrigo Canales +2
Molecular Dynamics is an important tool for computational biologists, chemists, and materials scientists, consuming a sizable amount of supercomputing resources. Many of the invest…
cs.CE2016
Hybrid CPU-GPU generation of the Hamiltonian and Overlap matrices in FLAPW methods
Diego Fabregat-Traver, Davor Davidović, Markus Höhnerbach +1
In this paper we focus on the integration of high-performance numerical libraries in ab initio codes and the portability of performance and scalability. The target of our work is F…