Parallel molecular dynamics on a multi signalprocessor system

Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, CH-8092 Zürich, Switzerland; Electronics Laboratory, Swiss Federal Institute of Technology, CH-8092 Zürich, Switzerland; Seminar for Applied Mathematics, Swiss Federal Institute of Technology, CH-8092 Zürich, Switzerland
Computer Physics Communications (Impact Factor: 2.41). 01/1993; DOI: 10.1016/0010-4655(93)90165-9

ABSTRACT This paper gives an overview of a parallel computer architecture called MUSIC (Multi Signalprocessor System with Intelligent Communication), which has been developed at the Swiss Federal Institute of Technology. The current version achieves a peak performance of 3.8 GFlops. We discuss the system software and tools used to program the system and then present our implementation of a molecular dynamics simulation program which uses the architecture of MUSIC in an efficient way. We demonstrate the correctness of our implementation and give measurements of the performance of the system. To the best of our knowledge, MUSIC outperforms the most powerful present-day vector supercomputers.

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    ABSTRACT: Dynamic properties of a binary Lennard-Jones mixture at various temperatures and two densities are studied using a molecular dynamics computer simulation starting from mixed and separated initial configurations. After deriving an analytical correction term for finite size effects, the rate of separation is determined as a function of temperature, which is influenced by two counteracting trends: at higher particle velocities demixing becomes faster, but with increasing temperature the separated state becomes less stable. At both densities studied, we observe an increase in the rate of separation with increasing temperature. In a second step, a small number of a third type of particle representing a crude model of an amphiphilic molecule is added and the results are compared with those of the binary mixture case. Owing to a dip in the density at the binary fluid interface, the amphiphilic molecules collect in a slit and as a result, no effect on the separation behaviour of the system is observed. At those temperatures for which the separated configuration is stable, the typical behaviour of the individual particle is analysed.
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