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Abstract

The computation of interatomic potentials for heterogeneous compounds is a challenging problem, because of the need for accurate atomistic information that captures different bonding situations. Density functional theory (DFT) and tight binding (TB) present good approximations to the problem but have high computational complexity, which limits the size of the systems to be studied. Analytic bond-order potentials (BOPs) provide a coarse-grained computation of potentials derived from DFT and TB in order to obtain satisfactory approximations, with an order-N increase in the simulation time as the system size grows. Even though BOPs are significantly less expensive than other first principle methods, analytic BOPs require an efficient implementation in order to obtain good scalability for large systems. This work is intended to present a performance evaluation of a parallel implementation of a BOP code, with a description of the most time consuming tasks, and basic concepts for a parallelisation of the simulation. The main contributions of this work are (1) the analysis of an optimized simulation code in terms of its different routines, (2) the implementation of parallel algorithms that take advantage of the nature of the simulation to obtain high scalability, (3) a performance evaluation of the parallel code on average-sized systems and the proposal of best practices for future developments, and (4) the example of integration of the routine for the precise computation of energies and forces in a molecular dynamics (MD) code.