A Monte Carlo FORTRAN 200 programme for the determination of static properties of liquids vectorized to run on the CYBER 205 vector processing computer

Abstract

We present a Monte Carlo programme version written in Vector-FORTRAN 200 which allows a fast computation of thermodynamic properties of dense model fluids on the CYBER 205 vector processing computer. A comparison of the execution speed of this programme, a scalar version and a vectorized molecular dynamics programme showed the following: (i) the vectorized form of the Monte Carlo programme runs about a factor of 8 faster on the CYBER 205 than the scalar version on the conventional computer CYBER 855; (ii) for small ensembles of 32–108 particles, the Monte Carlo programme is of about the velocity as the molecular dynamics one. However, for larger numbers of particles, the molecular dynamics programme is vastly faster executed on the CYBER 205 than the Monte Carlo programme, particularly when neighbour tables are used. We propose a technique to accelerate the Monte Carlo programme for larger ensembles.