Multi-GPU RI-HF Energies and Analytic GradientsToward High-Throughput Ab Initio Molecular Dynamics

This
article presents an optimized algorithm and implementation
for calculating resolution-of-the-identity Hartree–Fock (RI-HF)
energies and analytic gradients using multiple graphics processing
units (GPUs). The algorithm is especially designed for high throughput
ab initio molecular dynamics simulations of small and medium size
molecules (10–100 atoms). Key innovations of this work include
the exploitation of multi-GPU parallelism and a workload balancing
scheme that efficiently distributes computational tasks among GPUs.
Our implementation also employs techniques for symmetry utilization,
integral screening, and leveraging sparsity to optimize memory usage.
Computational results show that the implementation achieves significant
performance improvements, including over 3 × speedups in single
GPU AIMD throughput compared to previous GPU-accelerated RI-HF and
traditional HF methods. Furthermore, utilizing multiple GPUs can provide
superlinear speedup when the additional aggregate GPU memory allows
for the storage of decompressed three-center integrals.