Publications Details
A massively parallel algorithm for grand canonical Monte Carlo computer simulation with the short-ranged Lennard-Jones potential
We present a new massively parallel decomposition for grand canonical Monte Carlo computer simulation (GCMC) suitable for short ranged fluids. Our spatial algorithm relies on the fact that for short-ranged fluids, molecules separated by a greater distance than the reach of the potential act independently, thus different processors can work concurrently in regions of the same system which are sufficiently far apart. Several parallelization issues unique to GCMC are addressed such as the handling of the three different types of Monte Carlo move used in GCMC: the displacement of a molecule, the creation of a molecule, and the destruction of a molecule. The decomposition is shown to scale with system size, making it especially useful for systems where the physical problem dictates the system size, for example, fluid behavior in mesopores.