Benchmark Neighbor performance

The plot below shows performance of the VerletList on the ORNL Frontier supercomputer. Both CPU and GPU performance are compared as a function of total particle count (with a single MPI rank).

Create refers to creation of the neighbor list (searching for neighbors in construction of the VerletList object). Iterate refers to looping over all particle neighbors (in an extremely simple summation kernel). Each line represents a single neighbor cutoff distance (where the larger cutoffs result in more total work and more time).

Frontier

Implementation

Default parameters with the commandline "large" setting were used for these results.

• Neighbor benchmark