Towards Green HPC Job Outsourcing: Energy Models for Molecular Dynamics Simulations on Three Clusters

In order to facilitate outsourcing of HPC jobs to remote computing resources powered directly by renewable energy, we aim to model the energy requirement of MD simulations on a single node. First, three different clusters are compared using an example simulation scenario with varying volume using a simple linear model. Then we investigate the impact of the density and simulated substance (number of LJ sites) and confirm their linear effect on the energy consumption of the simulation. Combining these insights with direct energy measurements could allow the prediction of the total energy required for a given job. Other simulation parameters, such as the temperature, and hardware parameters like FLOPS and cache size, should be added to such a model in the future to improve its generalizability.