Fig. 2: Multi-GPU mapping of electron repulsion integrals (ERIs) for Fock build. | npj Computational Materials

Fig. 2: Multi-GPU mapping of electron repulsion integrals (ERIs) for Fock build.

From: Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs

Fig. 2

a 3-Level presorting scheme for shell-pairs. The case with the (ss) shell-pairs from water with the def2-TZVP basis set is shown. Subgroups subject to subsequent presorting are colored in alternating shades for clarity. b The (ss∣ss) sub-block of ERIs using the presorted shell-pairs illustarted in a. The vertical scales (loop-counts and estimated ERIs) are visually supplemented by the coloring schemes on the side. Grid partitioning scheme for MPI ranks is also shown. c Balanced mapping of grid arrays to multi-GPUs. Grid arrays constructed in b are shown. Each block comprises two-dimensional threads with similar loop-counts and ERI values.

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