MOL-SLLOD: A package for modelling homogeneous molecular flow

The SLLOD equations of motion have long been used to simulate homogeneous flow. However, they were initially designed only for atomic fluids, and this was the algorithm implemented in LAMMPS (fix nvt/sllod and fix nvt/uef). Despite this, most contemporary systems of interest deal with molecular flow, in which case a modified version of the SLLOD algorithm, operating on molecular centres of mass rather than individual atoms, is required. This talk describes a new package, developed as part of a Pawsey Centre for Extreme Scale Readiness (PaCER) project, which implements the molecular SLLOD algorithm and includes support for GPU acceleration via Kokkos. An overview of the package capabilities is presented, along with a discussion of when it should be used and situations in which both SLLOD and molecular SLLOD break down.