SC21 Proceedings

The International Conference for High Performance Computing, Networking, Storage, and Analysis

Batched Sparse Iterative Solvers for Computational Chemistry Simulations on GPUs


Workshop:12th Workshop on Latest Advances in Scalable Algorithms for Large Scale Systems

Authors: Isha Aggarwal (Indian Institute of Information Technology, Sri City); Aditya Kashi and Pratik Nayak (Karlsruhe Institute of Technology); Cody J. Balos and Carol S. Woodward (Lawrence Livermore National Laboratory); and Hartwig Anzt (Karlsruhe Institute of Technology)


Abstract: This paper presents batched iterative solvers for GPU architectures. We elaborate on the design of the batched functionality aiming for optimal performance while still giving the user some flexibility in terms of choosing a sparse matrix format, a preconditioner optimized for the distinct items of the batch, and an application-specific stopping criterion that is evaluated for each problem in the batch individually. Performance results for benchmark problems coming from PeleLM simulations reveal the potential of the batched iterative solvers for computational chemistry simulations, and their advantage compared to the current vendor-provided batched solutions.





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