A strategy is presented to implement Gaussian process
potentials
in molecular simulations through parallel programming. Attention is
focused on the three-body nonadditive energy, though all algorithms
extend straightforwardly to the additive energy. The method to distribute
pairs and triplets between processes is general to all potentials.
Results are presented for a simulation box of argon, including full
box and atom displacement calculations, which are relevant to Monte
Carlo simulation. Data on speed-up are presented for up to 120 processes
across four nodes. A 4-fold speed-up is observed over five processes,
extending to 20-fold over 40 processes and 30-fold over 120 processes.