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Modern graphics processing units (GPUs) provide impressive computingresources, which can be accessed conveniently through the CUDA programminginterface. We describe how GPUs can be used to considerably speed up moleculardynamics (MD) simulations for system sizes ranging up to about 1 millionparticles. Particular emphasis is put on the numerical long-time stability interms of energy and momentum conservation, and caveats on limitedfloating-point precision are issued. Strict energy conservation over 10^8 MDsteps is obtained by double-single emulation of the floating-point arithmeticin accuracy-critical parts of the algorithm. For the slow dynamics of asupercooled binary Lennard-Jones mixture, we demonstrate that the use ofsingle-floating point precision may result in quantitatively and evenphysically wrong results. For simulations of a Lennard-Jones fluid, thedescribed implementation shows speedup factors of up to 80 compared to a serialimplementation for the CPU, and a single GPU was found to compare with aparallelised MD simulation using 64 distributed cores.

Highly accelerated simulations of glassy dynamics using GPUs: caveats on limited floating-point precision