Journal of Chemical Information and Modeling· 2023Q1
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units
- 51citations
- Q1SCImago
- 2023year
Short summary
Quantum mechanics/molecular mechanics (QM/MM) simulations now achieve similar performance on NVIDIA V100 and AMD MI100 GPUs for both standalone HF/DFT and QM/MM molecular dynamics using the QUICK/AMBER software.
AI-generated from the title and abstract; the full text is not read.
Key points
- QM/MM simulations now run efficiently on AMD GPUs, including Fock matrix build and force calculations in QUICK.
- NVIDIA V100 and AMD MI100 GPUs show similar performance for QUICK/AMBER QM/MM molecular dynamics.
- Significant speedups achieved compared to the QUICK/AMBER release version 21.
- Enhances accessibility of open-source QM/MM software for complex scientific problems on advanced hardware.
AI-generated from the title and abstract; the full text is not read.
Abstract
quantum mechanics/molecular mechanics (QM/MM) implementation on AMD GPUs. This encompasses the entire Fock matrix build and force calculation in QUICK including one-electron integrals, two-electron repulsion integrals, exchange-correlation quadrature, and linear algebra operations. General performance improvements to the QUICK GPU code are also presented. Benchmarks carried out on NVIDIA V100 and AMD MI100 cards display similar performance on both hardware for standalone HF/DFT calculations with QUICK and QM/MM molecular dynamics simulations with QUICK/AMBER. Furthermore, with respect to the QUICK/AMBER release version 21, significant speedups are observed for QM/MM molecular dynamics simulations. This significantly increases the range of scientific problems that can be addressed with open-source QM/MM software on state-of-the-art computer hardware.
The authors' abstract, as published at the source. Journal of Chemical Information and Modeling, 2023 · DOI ↗
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Field: Computer Networks and Communications
Computer Networks and CommunicationsComputer Science