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Raymundo Hernández-Esparza1, Sol-Milena Mejía-Chica, Andy D Zapata-Escobar

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Summary
This summary is machine-generated.

Graphics processing units (GPUs) significantly accelerate electron density critical point searches. A gaming GPU offers performance comparable to high-performance computing GPUs, outperforming 16 central processing units (CPUs).

Keywords:
atoms in moleculeselectron densitygraphics processing unitsparallel computing

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • High-Performance Computing

Background:

  • Grid-based methods are crucial for identifying critical points in electron density.
  • Accelerating these computational methods is essential for advancing molecular and materials analysis.
  • Graphics processing units (GPUs) offer potential for significant computational speedups.

Purpose of the Study:

  • To investigate the acceleration of a grid-based electron density critical point search method using GPUs.
  • To compare the performance of GPU implementations against central processing unit (CPU) implementations.
  • To evaluate the efficacy of both gaming and high-performance computing (HPC) GPUs for this application.

Main Methods:

  • A grid-based algorithm was developed for locating critical points in electron density.
  • The algorithm was implemented on both GPUs and CPUs for performance comparison.
  • Two types of GPUs (gaming and HPC) and two types of CPUs (personal and HPC) were tested.

Main Results:

  • GPU implementations demonstrated substantially faster execution times compared to CPU implementations.
  • The GPU implementation achieved approximately 10x speedup over 16 CPUs, irrespective of GPU type.
  • A gaming GPU provided performance competitive with an HPC GPU, especially using single-precision calculations.

Conclusions:

  • GPUs provide significant acceleration for grid-based electron density critical point searches.
  • Consumer-grade gaming GPUs are viable and cost-effective alternatives for accelerating these computations.
  • The findings suggest broader applicability of GPUs in computational chemistry and materials science research.