© 2012 Elsevier, Inc. All rights reserved. Chapter 12 © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.1 Electrostatic potential map is used in building stable structures for molecular dynamics simulation. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. 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. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.3 Base coulomb potential calculation code for a 2D slice. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.4 Overview of the DCS kernel design. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.5 DCS kernel version 1. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.6 Reusing information among multiple grid points. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.7 DCS kernel version 2. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.8 Organizing threads and memory layout for coalesced writes. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.9 DCS kernel version 3. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.10 Performance comparison of various DCS kernel versions. © 2012 Elsevier, Inc. All rights reserved.

© 2012 Elsevier, Inc. All rights reserved. Figure 12.11 Single-thread CPU versus CPU–GPU comparison. © 2012 Elsevier, Inc. All rights reserved.