Parallel Computers and Molecular Simulation

Abstract The term “molecular simulation” covers a variety of techniques that can be applied to many problems in classical statistical mechanics, ranging from lattice spin models to the dynamics of protein molecules. Two well-established techniques. Metropolis Monte Carlo and molecular dynamics, serve to illustrate the computational problems involved. The requirement for powerful and cost-effective computing has led to an interest in parallel computers in this field. Parallel computers are defined as computers having several processors working simultaneously under the control of an application program. The processors may obey common (SIMD) or individual (MIMD) instruction streams. The ICL DAP is an example of the former; the Intel hypercube is an example of an MIMD or concurrent machine employing conventional microprocessors. The INMOS Transputer is a high-performance microprocessor designed specifically for concurrent processing. SIMD computers may be programmed in versions of Fortran extended to include ...

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