Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors

Abstract

Virial coefficients for various molecular models are calculated up to B ₈ using the Mayer Sampling Monte Carlo method and implemented on a graphics processing unit (GPU). The execution time and performance of these calculations is compared with equivalent computations done on a CPU. The speedup between virial coefficient computations on a CPU (w/optimized C code) and a GPU (w/CUDA) is roughly two orders of magnitude. We report values of B ₆, B ₇, and B ₈ of the Lennard-Jones (LJ) model, as computed on the GPU, for temperatures T = 0.6 to 40 (in LJ units).

Keywords:

• graphics processor
• virial coefficient
• Lennard-Jones

Acknowledgements

This work is supported by the National Science Foundation under grants CBET-0854340, CHE-1027963, and CI TraCS award 1048579.