Parallel Implementation of Nonadditive Gaussian Process Potentials for Monte Carlo Simulations

A strategy is presented to implement Gaussian processpotentialsin molecular simulations through parallel programming. Attention isfocused on the three-body nonadditive energy, though all algorithmsextend straightforwardly to the additive energy. The method to distributepairs and triplets between processes is general to all potentials.Results are presented for a simulation box of argon, including fullbox and atom displacement calculations, which are relevant to MonteCarlo simulation. Data on speed-up are presented for up to 120 processesacross 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.