GPU accelerated molecular dynamics simulation of thermal conductivities

Molecular dynamics (MD) simulations have become a powerful tool for elucidating complex physical phenomena. However, MD method is very time-consuming. This paper presents a method to accelerate computation of MD simulation. The acceleration is achieved by take advantage of modern graphics processing units (GPU). As an example, the thermal conductivities of solid argon were calculated with the GPU-based MD algorithm. The test results indicated that the GPU-based implementation is faster than that of CPU-based one. The speedup of a factor between 10 and 11 is realized.