Principal Investigator:
Philipp Neumann
, Scientific Computing Group, Universität Hamburg (Germany)
HPC Platform used:
Hazel Hen of HLRS
Local Project ID:
GCS-mddc
The coalescence of nano-droplets is investigated using the highly optimized molecular dynamics software ls1 mardyn. Load balancing of the inhomogeneous vapor-liquid system is achieved through k-d trees, augmented by optimal communication patterns. Several solution strategies that are available to compute molecular trajectories on each process are considered, and the best strategy is automatically selected through an auto-tuning approach. Recent simulations that focused on large-scale homogeneous systems were able to leverage the performance of the entire Hazel Hen supercomputer, simulating for the first time more than twenty trillion molecules at a performance of up to 1.33 Petaflops.
