Higher level section - LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands

Comparison of various accelerator packages

The next section compares and contrasts the various accelerator options, since there are multiple ways to perform OpenMP threading, run on GPUs, optimize for vector units on CPUs and run on Intel Xeon Phi (co-)processors.

All of these packages can accelerate a LAMMPS calculation taking advantage of hardware features, but they do it in different ways and acceleration is not always guaranteed.

As a consequence, for a particular simulation on specific hardware, one package may be faster than the other. We give some guidelines below, but the best way to determine which package is faster for your input script is to try multiple of them on your machine and experiment with available performance tuning settings. See the benchmarking section below for examples where this has been done.

Guidelines for using each package optimally:

Differences between the GPU and KOKKOS packages: