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Chapter 12
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Figure 12.1 Electrostatic potential map is used in building stable structures for molecular dynamics simulation.
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Figure 12.2 The contribution of atom[i] to the electrostatic potential at lattice point j (potential[j]) is atom[i].charge/rij. In the DCS method, the total potential at lattice point j is the sum of contributions from all atoms in the system.
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Figure 12.3 Base coulomb potential calculation code for a 2D slice.
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Figure 12.4 Overview of the DCS kernel design.
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Figure 12.5 DCS kernel version 1.
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Figure 12.6 Reusing information among multiple grid points.
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Figure 12.7 DCS kernel version 2.
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Figure 12.8 Organizing threads and memory layout for coalesced writes.
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Figure 12.9 DCS kernel version 3.
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Figure Performance comparison of various DCS kernel versions.
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Figure Single-thread CPU versus CPU–GPU comparison.
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