QM/MM Simulations on NVIDIA and AMD GPUs

30 November 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We have ported and optimized the GPU accelerated QUICK and AMBER based ab initio 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.


Hybrid Quantum Mechanics/Molecular Mechanics
GPU accelerated quantum chemistry
density functional theory

Supplementary materials

Input files for QM/MM simulations
This zip file contains input files for sander program of AMBER MD package that were used for the QM/MM simulations reported in the paper.


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