PARALLACS - A BENCHMARK FOR PARALLEL MOLECULAR-DYNAMICS

A small molecular dynamics program which, nonetheless, contains all th e features typical for present-day general-purpose production codes, i s presented. We describe its implementation both at the sequential and the parallel level. A set of four standard benchmarks, deemed typical for the application of molecular dynamics to realistic systems, has b een devised and is discussed. The benchmarks have been run on a variet y of sequential and parallel architectures and a number of results are reported here. The code, both a sequential version and a PVM-based me ssage-passing parallel version, and the set of benchmarks are publicly available.