A cell multipole based domain decomposition algorithm for molecular dynamics simulation of systems of arbitrary shape Original Research Article

A domain decomposition algorithm for molecular dynamics simulation of atomic and molecular systems with arbitrary shape and non-periodic boundary conditions is described. The molecular dynamics program uses cell multipole method for efficient calculation of long range electrostatic interactions and a multiple time step method to facilitate bigger time steps. The system is enclosed in a cube and the cube is divided into a hierarchy of cells. The deepest level cells are assigned to processors such that each processor has contiguous cells and static load balancing is achieved by redistributing the cells so that each processor has approximately same number of atoms. The resulting domains have irregular shape and may have more than 26 neighbors. Atoms constituting bond angles and torsion angles may straddle more than two processors. An efficient strategy is devised for initial assignment and subsequent reassignment of such multiple-atom potentials to processors. At each step, computation is overlapped with communication greatly reducing the effect of communication overhead on parallel performance. The algorithm is tested on a spherical cluster of water molecules, a hexasaccharide and an enzyme both solvated by a spherical cluster of water molecules. In each case a spherical boundary containing oxygen atoms with only repulsive interactions is used to prevent evaporation of water molecules. The algorithm shows excellent parallel efficiency even for small number of cells/atoms per processor.