The Vectorization of the Tersoff Multi-Body Potential: An Exercise in Performance Portability
SessionMolecular Dynamics Simulation
Session ChairH. Metin Aktulga
Authors
Event Type
Paper
Applications
Effective Application of HPC
Intermediate
Introductory
Performance
Scientific Computing
TimeTuesday, November 15th10:30am - 11am
Location355-D
DescriptionMolecular dynamics simulations, an indispensable research tool in computational chemistry and materials science, consume a significant portion of the supercomputing cycles around the world. We focus on multibody potentials and aim at achieving performance portability. Compared with well-studied pair potentials, multibody potentials deliver increased simulation accuracy but are too complex for effective compiler optimization. Because of this, achieving cross-platform performance remains an open question. By abstracting from target architecture and computing precision, we develop a vectorization scheme applicable to both CPUs and accelerators. We present results for the Tersoff potential within the molecular dynamics code LAMMPS on several architectures, demonstrating efficiency gains not only for computational kernels, but also for large-scale simulations. On a cluster of Intel® Xeon Phi's, our optimized solver is between 3 and 5 times faster than the pure MPI reference.
