PARALLELIZING A MOLECULAR-DYNAMICS ALGORITHM ON A MULTIPROCESSOR WORKSTATION

doi:10.1016/0010-4655(90)90043-Z

Return

PARALLELIZING A MOLECULAR-DYNAMICS ALGORITHM ON A MULTIPROCESSOR WORKSTATION

1990-12-01

PRE

Florian Müller‐Plathe

DOI：10.1016/0010-4655(90)90043-Z

Original

Original request for help

Save

Abstract

En 中文

The Verlet neighbour-list algorithm is parallelised for a multi-processor Hewlett-Packard/Apollo DN10000 workstation. The implementation makes use of memory shared between the processors. It is a genuine master-slave approach by which most of the computational tasks are kept in the master process and the slaves are only called to do part of the nonbonded forces calculation. The implementation features elements of both fine-grain and coarse-grain parallelism. Apart from three calls to library routines, two of which are standard UNIX calls, and two machine-specific language extensions, the whole code is written in standard Fortran 77. Hence, it may be expected that this parallelisation concept can be transferred in parts or as a whole to other multi-processor shared-memory computers. The parallel code is routinely used in production work.

Keywords:

SIMULATIONS

NEIGHBORS

AI Summary

Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.