Rapid heterogeneous molecular simulation in time and space with parsemonious domain decomposition scheme

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, mapping time and space of the different regions of a simulation with different resolution constitutes a new question worth exploring. Mainly, this question arises from the method development viewpoint for the domain decomposition of the molecular dynamics machinery. Here, we introduce the heterogeneous time-spatial domain decomposition approach which is a combination of an heterogeneity sensitive spatial domain decomposition with a time evolution average of particles' diffusion domainwise estimated. Within this approach, the spatial domain decomposition is theoretically modeled and results in scaling-laws for the force calculation simulation-time, while timewise the domains are tackled by the communication-time expended in the parallelization scheme. We explore the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load balancing schemes for archetypical molecular systems.