The International Conference for High Performance Computing, Networking, Storage, and Analysis
The International Conference for High Performance Computing, Networking, Storage, and Analysis
Poster Type: Research Posters
Author: Jiamian Huang (Institute of Science Tokyo), Muhammad Umair Sadiq (KTH Royal Institute of Technology), Rio Yokota (Institute of Science Tokyo), Berk Hess (KTH Royal Institute of Technology)
Supervisor:
Abstract: The evaluation of long-range pairwise electrostatic forces is the most computationally intensive component of molecular dynamics (MD) simulations. The fast multipole method (FMM) is an alternative to reduce the computational complexity. In this work, we implemented a hybrid parallel FMM with MPI and GPU acceleration. We further utilized the Tensor Core to accelerate the expensive multipole-to-local (M2L) kernel, and optimized the M2L kernel by reducing redundant computation. Meanwhile, we integrated our FMM into GROMACS. The experimental results show that the use of Tensor Core improves the performance of the M2L kernel, and our FMM implementation, integrated with GROMACS, is effective.
Best Poster Finalist (BP): no
Poster: PDF
Poster Summary: PDF