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Manuscript Title: Programs for the dynamic simulation of liquids and solids. II. MDIONS: rigid ions using the Ewald sum (vectorised version on the CRAY-1).
Authors: D. Fincham
Program title: MDIONS (VECTORISED)
Catalogue identifier: AARM_v2_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 25(1982)177
Programming language: Fortran.
Computer: CRAY-1.
Operating system: COS 1.09.
RAM: 46K words
Word size: 64
Peripherals: disc.
Keywords: Solid state physics, Other, Ionic liquids, Molten salts, Simulation liquid, Ewald sum, Molecular dynamics.
Classification: 7.7.

Revision history:
Type Tit le Reference
correction 000A CORRECTION 09/09/82 See below

Nature of problem:
Study of the thermodynamic, structural and dynamic properties of ionic solids or liquids, or mixtures thereof.

Solution method:
A system of a few hundred ions in periodic boundary conditions is simulated. The equations of motion are solved in a series of time steps at each of which the force on each ion due to its interaction with the other ions in the system is found. The non-Coulomb interaction is parametrised in the Born-Mayer-Huggins form. The Coulomb interaction is handled by means of the Ewald sum. When the system is in thermal equilibrium thermodynamic measurements are made by averaging over time. The radial distribution functions and structure factors can be found, and also the mean square displacements of the ions.

Restrictions:
The program becomes inefficient when systems of more than about a thousand ions are to be simulated.

Unusual features:
The program is an adaptation of the original, standard, version to take advantage of the vector-processing facilities of the Cray. Some features of the compiler, compatible with Fortran 77, are adopted to aid the user.

Running time:
To reproduce the complete test run of the original version takes 164 s.

CORRECTION SUMMARY
Manuscript Title: Programs for the dynamic simulation of liquids and solids. II. MDIONS: rigid ions using the Ewald sum (vectorised version on the CRAY-1). (C.P.C. 25(1982)177).
Authors: D. Fincham
Program title: 000A CORRECTION 09/09/82
Catalogue identifier: AARM_v2_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 28(1983)323
Classification: 7.7.