Multi-GPU RI-HF Energies and Analytic Gradients─Toward High-Throughput Ab Initio Molecular Dynamics

Stocks, Ryan; Palethorpe, Elise; Barca, Giuseppe M. J.

doi:10.1021/acs.jctc.4c00877

Cited by 4 publications

References 87 publications

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An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

Snowdon,

Barca

2024

J. Chem. Theory Comput.

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Second-order Møller−Plesset perturbation theory (MP2) using the Resolution of the Identity approximation (RI-MP2) is a widely used method for computing molecular energies beyond the Hartree−Fock mean-field approximation. However, its high computational cost and lack of efficient algorithms for modern supercomputing architectures limit its applicability to large molecules. In this paper, we present the first distributed-memory many-GPU RI-MP2 algorithm explicitly designed to utilize hundreds of GPU accelerators for every step of the computation. Our novel algorithm achieves near-peak performance on GPU-based supercomputers through the development of a distributed memory algorithm for forming RI-MP2 intermediate tensors with zero internode communication, except for a single N ( ) 2 asynchronous broadcast, and a distributed memory algorithm for the N ( ) 5 energy reduction step, capable of sustaining near-peak performance on clusters with several hundred GPUs. Comparative analysis shows our implementation outperforms state-of-the-art quantum chemistry software by over 3.5 times in speed while achieving an 8-fold reduction in computational power consumption. Benchmarking on the Perlmutter supercomputer, our algorithm achieves 11.8 PFLOP/s (83% of peak performance) performing and the RI-MP2 energy calculation on a 314-water cluster with 7850 primary and 30,144 auxiliary basis functions in 4 min on 180 nodes and 720 A100 GPUs. This performance represents a substantial improvement over traditional CPU-based methods, demonstrating significant time-to-solution and power consumption benefits of leveraging modern GPU-accelerated computing environments for quantum chemistry calculations.

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An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

Snowdon,

Barca

2024

J. Chem. Theory Comput.

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

Palethorpe,

Stocks,

Barca

2024

J. Chem. Theory Comput.

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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 1.4×, 8.4×, and 9.4× were observed compared to TeraChem, QUICK, and GPU4PySCF respectively. An increased average speedup of 2.1× over TeraChem is observed when using four A100 GPUs. 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× and 31×, respectively, enhancing power efficiency by up to 18×.

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Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

Stocks,

Vallejo,

et al. 2024

SC24: International Conference for High Performance Computing, Networking, Storage and Analysis

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Multi-GPU RI-HF Energies and Analytic Gradients─Toward High-Throughput Ab Initio Molecular Dynamics

Cited by 4 publications

References 87 publications

An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

An Efficient RI-MP2 Algorithm for Distributed Many-GPU Architectures

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

Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials

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