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In this paper, we develop a highly efficient molecular dynamics code fullyimplemented on graphics processing units for thermal conductivity calculationsusing the Green-Kubo formula. We compare two different schemes for forceevaluation, a previously used thread-scheme where a single thread is used forone particle and each thread calculates the total force for the correspondingparticle, and a new block-scheme where a whole block is used for one particleand each thread in the block calculates one or several pair forces between theparticle associated with the given block and its neighbor particle(s)associated with the given thread. For both schemes, two different classicalpotentials, namely, the Lennard-Jones potential and the rigid-ion potential areimplemented. While the thread-scheme performs a little better for relativelylarge systems, the block-scheme performs much better for relatively smallsystems. The relative performance of the block-scheme over the thread-schemealso increases with the increasing of the cutoff radius. We validate theimplementation by calculating lattice thermal conductivities of solid argon andlead telluride.

Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations