  Molecular Dynamics is an important tool for computational biologists,
chemists, and materials scientists, consuming a sizable amount of
supercomputing resources. Many of the investigated systems contain charged
particles, which can only be simulated accurately using a long-range solver,
such as PPPM. We extend the popular LAMMPS molecular dynamics code with an
implementation of PPPM particularly suitable for the second generation Intel
Xeon Phi. Our main target is the optimization of computational kernels by means
of vectorization, and we observe speedups in these kernels of up to 12x. These
improvements carry over to LAMMPS users, with overall speedups ranging between
2-3x, without requiring users to retune input parameters. Furthermore, our
optimizations make it easier for users to determine optimal input parameters
for attaining top performance.
