3 papers
cs.CE2018
Optimizing AIREBO: Navigating the Journey from Complex Legacy Code to High Performance
Markus Höhnerbach, Paolo Bientinesi
Despite initiatives to improve the quality of scientific codes, there still is a large presence of legacy code. Such code often needs to implement a lot of functionality under time…
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…