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.