Faster Self-Consistent Field (SCF) Calculations on GPU Clusters

A novel implementation of the self-consistent
field (SCF) procedure
specifically designed for high-performance execution on multiple graphics
processing units (GPUs) is presented. The algorithm offloads to GPUs
the three major computational stages of the SCF, namely, the calculation
of one-electron integrals, the calculation and digestion of electron
repulsion integrals, and the diagonalization of the Fock matrix, including
SCF acceleration via DIIS. Performance results for a variety of test
molecules and basis sets show remarkable speedups with respect to
the state-of-the-art parallel GAMESS CPU code and relative to other
widely used GPU codes for both single and multi-GPU execution. The
new code outperforms all existing multi-GPU implementations when using
eight V100 GPUs, with speedups relative to Terachem ranging from 1.2×
to 3.3× and speedups of up to 28× over QUICK on one GPU
and 15× using eight GPUs. Strong scaling calculations show nearly
ideal scalability up to 8 GPUs while retaining high parallel efficiency
for up to 18 GPUs.