Massively parallel computer simulations of fullerenes and Si-clusters

A general overview of cluster and bulk molecular dynamics algorithms for parallel computers is given. Specific results are presented for the MasPar MP-1 (DECmpp 12000) series of computers, which possess a single-instruction multiple-data (SIMD) architecture with processors arranged in a two-dimensional mesh. Many-body potentials used were selected to describe CC- and Si-clusters and ground-states were determined through simulated annealing. The difficulty of attaining the absolute minimum in this way for larger clusters is discussed and some possible remedies are suggested.