Molecular dynamics algorithms for massively parallel computers

摘要

A new modular program system, DMMD (Distributed Memory Molecular Dynamics) has been designed which employs modern elements of the Fortran 90 language for abstraction and encapsulation. The program uses the message passing paradigm which is applicable to both distributed and shared memory systems. Communication is handled in a special interface library which efficiently translates high level Fortran 90 concepts into the more primitive addressing mechanisms of current message passing protocols. Furthermore it allows transparent switching between message passing libraries. This makes it a powerful, flexible tool for parallel Fortran 90 applications. The modular concept of DMMD allows easy modification and extensions of its capabilities towards new interaction models or integrators. The design has been tested in a serial version which also serves as a reference point for the parallel version which will be used to benchmark several strategies for data and work distribution. We report first results obtained with DMMD on a CRAY T3E system for a simple Lennard-Jones mixture and comparisons with other massively parallel molecular dynamics codes.