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. 2012 Mar 26;8(5):1542–1555. doi: 10.1021/ct200909j

Figure 2.

Figure 2

Schematic representation of the work-load distribution for the calculation of nonbond forces with N atoms. Each square represents the interactions between two atoms i and j for which the resulting forces need to be evaluated. These are grouped together in tiles of size W × W that are each assigned to an independent warp. Due to symmetry, only the blue diagonal tiles and the green off-diagonal tiles need to be considered for the calculation. For details, see the text.