Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

et al. 2023

Preprint

Based on a series of energy minimizations with starting structures obtained from the Baker test set of 30 organic molecules, a comparison is made between various open source geometry optimization codes that are interfaced with the open-source QUantum Interaction Computational Kernel (QUICK) program for gradient and energy calculations. The findings demonstrate how the choice of the coordinate system influences the optimization process to reach an equilibrium structure. With fewer steps, internal coordinates outperform Cartesian coordinates while the choice of the initial Hessian and Hessian update method in quasi-Newton approaches made by different optimization algorithms also contributes to the rate of convergence. Overall, DL-FIND, geomeTRIC and ASE, using Hartree--Fock theory with the 6-31G** basis set, needed a comparable number of geometry optimization steps to the approach of Baker using a unit matrix as the initial Hessian to reach the optimized geometry. Due to its performance and the fact that DL-FIND is feature rich we use itas the default optimizer for QUICK.

Section: Quick-legacy Optimizermentioning

confidence: 99%

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Shajan

et al. 2023

Preprint

“…For instance, our own GPU-accelerated QUICK ab initio quantum chemistry and density functional theory package is highly efficient on NVIDIA hardware. 39,40 QM/MM simulations with QUICK/AMBER have displayed respectable speedups of up to 53 times for a single GPU with respect to a CPU core for a moderate-sized QM region size that was benchmarked at the time. 41 However, the GPU hardware landscape has started to significantly expand with new devices flowing in from other vendors such as AMD and Intel.…”

Section: ■ Introductionmentioning

confidence: 99%

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

Aktulga

et al. 2023

J. Chem. Inf. Model.

Self Cite

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, twoelectron 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.

“…For instance, our own GPU accelerated QUICK ab initio quantum chemistry and density functional theory package is highly efficient on NVIDIA hardware. 39,40 QM/MM simulations with QUICK/AMBER have displayed respectable speedups of up to 53x for a single GPU with respect to a CPU core for a moderate sized QM region size that was benchmarked at the time. 41 However, the GPU hardware landscape has started to significantly expand with new devices flowing in from other vendors such as AMD and Intel.…”

Section: Introductionmentioning

confidence: 99%

QM/MM Simulations on NVIDIA and AMD GPUs

Aktulga

et al. 2022

Preprint

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.