Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2024
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866909274964230144 |
|---|---|
| author | Palethorpe, Elise Stocks, Ryan Barca, Giuseppe M. J. |
| author_facet | Palethorpe, Elise Stocks, Ryan Barca, Giuseppe M. J. |
| contents | 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-$ζ$ 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-$ζ$ 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$\times$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_21445 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters Palethorpe, Elise Stocks, Ryan Barca, Giuseppe M. J. Computational Physics Materials Science Chemical Physics Quantum Physics 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-$ζ$ 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-$ζ$ 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$\times$. |
| title | Advanced Techniques for High-Performance Fock Matrix Construction on GPU Clusters |
| topic | Computational Physics Materials Science Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2407.21445 |