Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units

We have ported and optimized the graphics processing unit (GPU)-accelerated QUICK and AMBER-based ab initio 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-ele...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2023-02, Vol.63 (3), p.711-717
Main Authors: Manathunga, Madushanka, Aktulga, Hasan Metin, Götz, Andreas W., Merz, Kenneth M.
Format: Article
Language:English
Subjects:
Graphics processing units
Hardware
Integrals
Linear algebra
Mathematical analysis
Molecular dynamics
Quadratures
Quantum mechanics
Simulation
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Summary:We have ported and optimized the graphics processing unit (GPU)-accelerated QUICK and AMBER-based ab initio 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.
ISSN:1549-9596
1549-960X
1549-960X
DOI:10.1021/acs.jcim.2c01505