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The hybrid (MPI + OpenMP) parallelization scheme in SPDYN. (a) Design of the hybrid parallelization of real space interaction in SPDYN. Adjacent cells for send/receive communication are colored by gray, and MPI communications are shown as black arrows. Midpoint candidate cells for cell pairs (a,b) and (c,d) are colored by green. (b) Two-dimensional views of charge-grid assignment in SPDYN and other MD programs using slab or pencil decomposition FFT.
