Concurrent Molecular Dynamics Simulation of ST2 Water on a Transputer Array
- 1 August 1988
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 1 (5) , 309-320
- https://doi.org/10.1080/08927028808080952
Abstract
A concurrent implementation of a Molecular Dynamics program for ST2 water molecules is presented, which exploits the great potentialities of the Transputer arrays for statistical mechanical calculations. High load-balance efficiency is obtained using a new task decomposition algorithm which evenly distributes particles and interaction calculations among the processors. This approach can also help to solve efficiently the more general problem of task distribution in parallel computing of symmetric pairwise system properties.Keywords
This publication has 13 references indexed in Scilit:
- Solute-induced Water Structure: Computer Simulation on a Model SystemMolecular Simulation, 1988
- Parallel Computers and Molecular SimulationMolecular Simulation, 1987
- Simulation of statistical mechanical systems on transputer arraysComputer Physics Communications, 1986
- Computational physics and the need for parallelismComputer Physics Communications, 1986
- A parallel molecular dynamics strategyJournal of Computational Chemistry, 1985
- Algorithms for concurrent processorsPhysics Today, 1984
- Reaction field simulation of waterMolecular Physics, 1982
- The Dynamics of Water-Protein InteractionsPublished by American Chemical Society (ACS) ,1980
- Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanesJournal of Computational Physics, 1977
- Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones MoleculesPhysical Review B, 1967