Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures

Coarse grain (CG) molecular models have been proposed to simulate complex sys- tems with lower computational overheads and longer timescales with respect to atom- istic level models. However, their acceleration on parallel architectures such as Graphic Processing Units (GPU) presents original challenges that must be carefully evaluated. The objective of this work is to characterize the impact of CG model features on parallel simulation performance. To achieve this, we implemented a GPU-accelerated version of a CG molecular dynamics simulator, to which we applied specic optimizations for CG models, such as dedicated data structures to handle dierent bead type interac- tions, obtaining a maximum speed-up of 14 on the NVIDIA GTX480 GPU with Fermi architecture. We provide a complete characterization and evaluation of algorithmic and simulated system features of CG models impacting the achievable speed-up and accuracy of results, using three dierent GPU architectures as case studie

Massively parallel implicit equal-weights particle filter for ocean drift trajectory forecasting

Forecasting of ocean drift trajectories are important for many applications, including search and rescue operations, oil spill cleanup and iceberg risk mitigation. In an operational setting, forecasts of drift trajectories are produced based on computationally demanding forecasts of three-dimensional ocean currents. Herein, we investigate a complementary approach for shorter time scales by using the recently proposed two-stage implicit equal-weights particle filter applied to a simplified ocean model. To achieve this, we present a new algorithmic design for a data-assimilation system in which all components – including the model, model errors, and particle filter – take advantage of massively parallel compute architectures, such as graphical processing units. Faster computations can enable in-situ and ad-hoc model runs for emergency management, and larger ensembles for better uncertainty quantification. Using a challenging test case with near-realistic chaotic instabilities, we run data-assimilation experiments based on synthetic observations from drifting and moored buoys, and analyze the trajectory forecasts for the drifters. Our results show that even sparse drifter observations are sufficient to significantly improve short-term drift forecasts up to twelve hours. With equidistant moored buoys observing only 0.1% of the state space, the ensemble gives an accurate description of the true state after data assimilation followed by a high-quality probabilistic forecast