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This study accelerates the resolution-of-the-identity second-order Møller-Plesset perturbation (RI-MP2) method using graphical processing units (GPUs). The optimized RI-MP2 method shows significant speedups for large molecular calculations in both standalone and effective fragment molecular orbital frameworks.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • High-Performance Computing

Background:

  • The resolution-of-the-identity second-order Møller-Plesset perturbation (RI-MP2) method is crucial for accurate electronic structure calculations.
  • Scaling limitations of RI-MP2 hinder its application to large molecular systems.
  • Graphical Processing Units (GPUs) offer massive parallelism for accelerating computationally intensive tasks.

Purpose of the Study:

  • To accelerate the RI-MP2 method by off-loading computations onto GPUs.
  • To integrate GPU-accelerated RI-MP2 into the GAMESS electronic structure program and the effective fragment molecular orbital (EFMO) framework.
  • To evaluate the performance and scalability of the GPU-accelerated RI-MP2 method.

Main Methods:

  • Implementation of RI-MP2 calculations on GPUs using OpenMP Application Programming Interface.
  • Development of a novel scheme to maximize GPU data digestion and linearize CPU-GPU data transfer.
  • Interfacing GAMESS Fortran code with NVIDIA cuBLAS and cuSOLVER libraries for efficient matrix operations.
  • Utilizing NVIDIA V100 GPUs and IBM P9 CPUs for computational acceleration.

Main Results:

  • Standalone GPU RI-MP2 achieved speedups of up to 7.5× on fullerenes.
  • A single Summit node (6 V100s) computed a 175-water molecule cluster's RI-MP2 energy in ~0.85 hours.
  • GPU RI-MP2 in the EFMO framework demonstrated near-linear scaling with a large number of GPUs for a complex nanoparticle system.
  • High parallel efficiencies (98.0% and 96.1%) were observed with 2304 and 4608 V100s, respectively.

Conclusions:

  • GPU acceleration significantly enhances the performance of the RI-MP2 method for large-scale electronic structure calculations.
  • The developed GPU RI-MP2 implementation is efficient both as a standalone method and within the EFMO framework.
  • This work enables more accurate and efficient computational studies of larger and more complex molecular systems.