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Growl1234
commented
Sep 28, 2026
| int nranks = 1; | ||
| MPI_Comm_rank(MPI_COMM_WORLD, &rank); | ||
| MPI_Comm_size(MPI_COMM_WORLD, &nranks); | ||
| dftd4_set_model_work_partition(error, model, rank, nranks); |
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FYI, the actually crucial part is here, this is a new API that dftd4 v4.3.0 introduced.
ZhouXY-PKU
reviewed
Sep 29, 2026
| @@ -14,4 +14,11 @@ AddTest( | |||
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| if(ENABLE_DFTD4) | |||
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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.