Monte Carlo liquid water simulations with four-body interactions included
J. Detrich G. Corongiu, Enrico Clementi · International Journal of Quantum Chemistry · 1984
A number of our Metropolis–Monte Carlo liquid simulation programs have been successfully modified to run on a system consisting of an IBM host computer and several array processors (FPS-164) configured to allow execution of a single computation on multiple attached processors. These include programs which incorporate three- and four-body molecular interaction terms, and therefore require a high-performance computing system for practical execution. The strategies used to modify our Fortran programs are discussed. Preliminary results from practical calculations using these programs are presented to demonstrate the performance gains achieved by our configuration for large-scale scientific computations; in particular, the techniques developed for this Monte Carlo study and for quantum-chemical computations have already been successfully adopted in converting molecular dynamics simulations to this configuration.