A04: Optimization of the AIREBO Many-Body Potential for
KNL
Author
Event Type
ACM Student Research Competition
Poster
TimeWednesday, November 15th3:20pm -
3:30pm
Location701
DescriptionMolecular dynamics simulations are an indispensable
research tool for computational chemistry and material
science. Empirical many-body potentials promise
high-fidelity simulations that capture bonding and
reaction behavior accurately, providing a level of
detail in between more classical molecular dynamics and
quantum methods.
The AIREBO potential is one such example that provides forces and energies for molecular dynamics (MD) simulations of carbon and carbohydrate structures. Allowing many-body potentials to profit from the recent architectural advances still poses a challenge due to deeply nested, short loops. We develop an optimized, vectorized AIREBO implementation for Intel's Xeon and Xeon Phi (co)processors and integrate it into the open-source LAMMPS molecular dynamics code. By both introducing improvements to the code and vectorization, we achieve a sustained real-word speedup of two on Broadwell, and a speedup of four on KNL. The optimized code will be distributed with each LAMMPS download as part of the USER-INTEL package.
The AIREBO potential is one such example that provides forces and energies for molecular dynamics (MD) simulations of carbon and carbohydrate structures. Allowing many-body potentials to profit from the recent architectural advances still poses a challenge due to deeply nested, short loops. We develop an optimized, vectorized AIREBO implementation for Intel's Xeon and Xeon Phi (co)processors and integrate it into the open-source LAMMPS molecular dynamics code. By both introducing improvements to the code and vectorization, we achieve a sustained real-word speedup of two on Broadwell, and a speedup of four on KNL. The optimized code will be distributed with each LAMMPS download as part of the USER-INTEL package.
