Presentation
Tensor Core Accelerated Fast Multipole Method for GROMACS
DescriptionThe 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.
Event Type
Research and ACM SRC Posters
TimeFriday, 21 November 20258:00am - 12:00pm CST
LocationSecond Floor Atrium
Archive
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