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Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.

C Alicia Renison1, Kyle D Fernandes1, Kevin J Naidoo1

  • 1Scientific Computing Research Unit and Department of Chemistry, University of Cape Town, Rondebosch, Cape Town 7701, South Africa.

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Summary
This summary is machine-generated.

This study accelerates quantum mechanical (QM) and QM/molecular mechanical (QM/MM) simulations using graphical processing units (GPUs). The quantum supercharger library (QSL) extension significantly speeds up complex calculations for molecular dynamics.

Keywords:
GAMESS-UKGPUPulay forceQM/MMQSLcode accelerationgraphical processing unitsintegral derivativesionic forcequantum supercharger library

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Molecular Dynamics

Background:

  • Integral derivatives are computationally intensive in QM/MM simulations.
  • Accelerating these calculations is crucial for advancing molecular modeling.

Purpose of the Study:

  • To extend the quantum supercharger library (QSL) for QM and QM/MM simulations.
  • To develop GPU-accelerated algorithms for integral derivative calculations.

Main Methods:

  • Implemented GPU acceleration for one- and two-electron integral derivatives.
  • Performed benchmark QM and QM/MM molecular dynamics simulations on cellobiose.
  • Utilized the 6-31G basis set for simulations in vacuo and in a water sphere.

Main Results:

  • Achieved up to 9.3X speedup for ab initio QM gradient calculations on a single GPU compared to CPU.
  • Demonstrated QSL performance of 9.7 ps/day for ab initio QM dynamics and 6.4 ps/day for QM/MM dynamics on a single GPU.

Conclusions:

  • The QSL extension with GPU acceleration significantly enhances computational efficiency for QM and QM/MM simulations.
  • This advancement enables faster and more extensive molecular dynamics studies.