Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters

• URL: http://arxiv.org/abs/2407.21445v1
• Date: Wed, 31 Jul 2024 08:49:06 GMT
• Title: Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters
• Authors: Elise Palethorpe, Ryan Stocks, Giuseppe M. J. Barca,
• Abstract summary: opt-UM and opt-Brc introduce significant enhancements to Hartree-Fock caculations up to $f$-type angular momentum functions. Opt-Brc excels for smaller systems and for highly contracted triple-$zeta$ basis sets, while opt-UM is advantageous for large molecular systems.
• Score: 0.0
• License: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Abstract: This Article presents two optimized multi-GPU algorithms for Fock matrix construction, building on the work of Ufimtsev et al. and Barca et al. The novel algorithms, opt-UM and opt-Brc, introduce significant enhancements, including improved integral screening, exploitation of sparsity and symmetry, a linear scaling exchange matrix assembly algorithm, and extended capabilities for Hartree-Fock caculations up to $f$-type angular momentum functions. Opt-Brc excels for smaller systems and for highly contracted triple-$\zeta$ basis sets, while opt-UM is advantageous for large molecular systems. Performance benchmarks on NVIDIA A100 GPUs show that our algorithms in the EXtreme-scale Electronic Structure System (EXESS), when combined, outperform all current GPU and CPU Fock build implementations in TeraChem, QUICK, GPU4PySCF, LibIntX, ORCA, and Q-Chem. The implementations were benchmarked on linear and globular systems and average speed ups across three double-$\zeta$ basis sets of 1.5$\times$, 5.2$\times$, and 8.5$\times$ were observed compared to TeraChem, GPU4PySCF, and QUICK respectively. Strong scaling analysis reveals over 91% parallel efficiency on four GPUs for opt-Brc, making it typically faster for multi-GPU execution. Single-compute-node comparisons with CPU-based software like ORCA and Q-Chem show speedups of up to 42$\times$ and 31$\times$, respectively, enhancing power efficiency by up to 18$\times$.

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