In Figure (a), it can be seen that the performance improvement reduces as the number of OMP threads rises. This behavior can be elucidated through the speedup values in Figure (b), whereby the atomistic system exhibits a higher speedup compared to the coarsegrained one, which is particularly evident with a higher number of threads. This indicates that the coarse-grained system is less efficiently parallelizable through OMP parallelization, leading to a lower enhancement in performance for more threads. This could be explained by the fact that the number of particles and therefore the number of interactions in the coarse-grained system is lower, which means that splitting the processing operations into different threads is less efficient. It is worth noting that the performance behavior may be different for MPI or hybrid parallelization methods.