Talks - Markus Höhnerbach

  1. Vectorization of Multi-Body Potentials: Performance and Portability
    SIAM Conference on Computational Science and Engineering.
    Atlanta, Georgia, February 2017.
    As today's supercomputers become more and more powerful, simulations can cover bigger length-scales and time-scales using more accurate, but also more expensive force fields. In the materials science community, many-body potentials are widely used for their predictive power with respect to certain material properties, at the expense of higher computational cost. The challenge lies in mapping the complex calculations necessary to evaluate such potentials onto the available computing devices. Since modern architectures concentrate the computational power in wide SIMD units, and compilers commonly have trouble generating efficient code for them, a dedicated optimization effort is necessary. Special care is needed to minimize the effort required to implement a potential on a new architecture, and to allow for portability at the algorithmic level. Our research provided insights in the vectorization of the Tersoff, REBO and AIREBO potentials, widely used for semiconductor, carbon material, and carbohydrate simuations. We target a diverse set of hardware ranging from x86 CPUs (Westmere to Skylake), to Xeon Phi accelerators of both generations, and even GPUs. The improvements typically double the simulation throughput in large-scale, parallel runs, and higher speedups are possible when deploying accelerators.
  2. IPCC @ RWTH Aachen University: Optimization of multibody and long-range solvers in LAMMPS
    IPCC Showcase November 2016.
    November 2016.
  3. The Vectorization of the Tersoff Multi-Body Potential: An Exercise in Performance Portability
    SC 2016.
    November 2016.
  4. Optimization of multibody and long-range solvers in LAMMPS
    Intel PCC EMEA Meeting.
    Ostrava, March 2016.
  5. The Tersoff many-body potential: Sustainable performance through vectorization
    SC15 Workshop: Producing High Performance and Sustainable Software for Molecular Simulation.
    November 2015.