Parallel Fock Matrix Formation with Distributed Data

4 Parallel Fock Matrix Formation with Distributed Data 

To avoid a potential memory bottleneck in parallel Hartree-Fock computations for very large systems, the density and Fock matrices must be distributed, and in this section we will investigate a distributed data parallel 

For M 6 shells on atom A For N 6 shells on atom B For R 6 shells on atom C For S 6 shells on atom D Compute (MNIRS) 

Outline of a parallel algorithm for Fock matrix formation using distributed Fock and density matrices. A, B, C, and D represent atoms, M, N, R, and S denote shells of basis functions, and only unique integrals are computed. 

Fock matrix formation algorithm. Again, we will discuss only the computation of the two-electron part of the Fock matrix. 

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Speedups for parallel Fock matrix formation for distributed and replicated data algorithms when running two compute threads per node. Speedups were obtained on a Linux clustei for the uracil dimer with the aug-cc-pVTZ basis set and were computed relative to single-node timings with one compute thread, using measured wall times. 

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