Publication record · 18.cifr/1995.plimpton.short-range-md
18.cifr/1995.plimpton.short-range-mdThree parallel algorithms for classical molecular dynamics simulations are discussed. They are based on the standard atom, force, and spatial decomposition strategies. The algorithm performances are compared for a benchmark Lennard-Jones simulation with various system sizes and numbers of processors. The spatial decomposition algorithm is the most efficient for large systems.
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Long-range electrostatics via Ewald summation require separate parallel strategies not covered here. GPU acceleration, hybrid MPI/OpenMP, and adaptive load balancing for inhomogeneous systems are natural extensions. Reactive force fields that change bond topology during simulation remain an open challenge for these decomposition strategies.