Objectives and success metrics:

3. Optimise the speed and efficiency of the Tadah!MD LAMMPS plug-in by fully exploiting LAMMPS internal routines to speed up force evaluations. Success metrics: Tadah!MD available as part of standard LAMMPS distribution and compilation.

For molecular dynamics application purposes, calculation of forces dominates the CPU cost in LAMMPS. For the very large systems that Tadah!MD targets, LAMMPS internal domain decomposition parallelisation scales extremely well. Thus, speedup is best obtained by adapting Tadah!MD scalar performance to fully use some of LAMMPS’ internal tricks, for example replacing function calls with highly efficient look-up tables. Further development of this efficient and flexible plug-in will be essential as new models are added in WP4.