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Parallel DFT-D4 with MPI through work-partition - #8041
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dftd4library now has a work partitioning implementation (see dftd4/dftd4#395), which allows downstream callers to assign each rank a partition of the pairwise and ATM interaction loops, and then reduce the resulting energy, gradient, and virial themselves. With work partitioning applied it's now available for ABACUS to parallel DFT-D4 evaluation with MPI.Here is a test example: test.zip. In the tested cell-relaxation case, the timing of
Vdwd4::evaluatehas dropped from around16.09 sto3.55 s.Closes #7487.