Structure of supercritical fluid krypton at small scattering angle using parallel molecular dynamics simulation

N Jakse and I Charpentier, MOLECULAR SIMULATION, 23, 293-306 (2000).

DOI: 10.1080/08927020008025374

We present a parallel algorithm for molecular dynamics involving short- range two- and three-body potentials and the pair-correlation function, g(r). The method is based on a spatial decomposition of the simulation box that takes advantage of a linked-cell list, and allows a load balanced partition of the computations of both the forces and g(r) over the processors. The tests of the program is conducted by evaluating the efficiency for both the thermalization phase and the production phase of the simulation. This method is successfully applied to the calculation of the direct correlation function of fluid krypton at small scattering angle along the T = 297 K supercritical isotherm.

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