HierCut: Enabling 16-bit Format Mixed Precision for Molecular Dynamics through Hierarchical CutoffBest Artifact Award
Mixed-precision methods offer the potential to achieve better performance while maintaining accuracy comparable to that of high-precision formats. However, the adoption of mixed precision—particularly with 16-bit formats—in scientific computing remains limited due to precision truncation.
To address this challenge, we propose HierCut, a mixedprecision strategy that leverages cutoff schemes in molecular dynamics (KOKKOS package of LAMMPS) by assigning different precision levels to particles across distinct cutoff layers. We further introduce techniques to improve the performance and accuracy of simulations using 16-bit numerical formats, and develop error analysis methods to guide the configuration of mixed-precision ratios. Our scheme achieves accuracy comparable to high-precision results, delivering a speedup of up to 3.75x over the original FP64 implementation of LAMMPS and up to 1.40x over the optimized FP32 kernels, based on NVIDIA A100 GPUs. Our implementation can be effectively scaled to boost large-scale multi-GPU simulations.
Tue 3 FebDisplayed time zone: Hobart change
11:30 - 12:50 | Mixed Precision and QuantizationMain Conference at Balmoral Chair(s): Dingwen Tao Institute of Computing Technology, Chinese Academy of Sciences | ||
11:30 20mTalk | RoMeo: Mitigating Dual-dimensional Outliers with Rotated Mixed Precision Quantization Main Conference Qihao Zhang Tsinghua University, MingLiang Tang Tsinghua University, Mingshu Zhai Tsinghua University, Kinman Lei Tsinghua University, Jidong Zhai Tsinghua University DOI | ||
11:50 20mTalk | High-Throughput Non-Uniformly Quantized 3-bit LLM Inference Main Conference YuAng Chen Chinese University of Hong Kong, Wenqi Zeng Hong Kong University of Science and Technology, Jeffrey Xu Yu Chinese University of Hong Kong DOI | ||
12:10 20mTalk | JanusQuant: Accurate and Efficient 2-bit KV Cache Quantization for Long-Context Inference Main Conference Chengyu Sun Wuhan University, Yaqi Xia Wuhan University, Hulin Wang , Donglin Yang Nvidia Corporation, Xiaobo Zhou University of Macau, Dazhao Cheng WuHan University DOI | ||
12:30 20mTalk | HierCut: Enabling 16-bit Format Mixed Precision for Molecular Dynamics through Hierarchical CutoffBest Artifact Award Main Conference zeyu song Tsinghua University, Lin Gan Tsinghua University, Xiaohui Duan Shandong University, Jiayu Fu Tsinghua University, Zhengrui Li Tsinghua University, Yinuo Wang Tsinghua University, Guangzhao Li Chinese Academy of Sciences, Guangwen Yang Tsinghua University DOI | ||