GULP

Author

J. Gale, Curtin University of Technology, Australia.

Origin

The program is made available to the Service by the author.

Version

GULP 3.4 & 3.1

Official Web Site

http://gulp.curtin.edu.au/

Brief Program Description

GULP (General Utility Lattice Program) is a force-field program for performing a variety of tasks on a range of system types. It is capable of handling surfaces, interfaces, and polymers.

Capabilities of GULP include:

• Energy minimisation

• Transition states

• Crystal properties

• Defect calculations

• Surface calculations

• Fitting of potentials

• Molecular Dynamics

• Monte Carlo

• Shell models

• Electronegativity equilisation method

• Structure analysis and manipulation

Areas of Application

Features available in this version include:

• Calculations for 2-D periodic systems, surfaces and interfaces

• Calculations for 1-D periodic systems, such as polymers

• Monte Carlo calculations

• Bond order potentials (Brenner 2003 and Tersoff forms)

• LO/TO phonon corrections at the gamma point

• New properties have been added including Born effective charges

• Fully dynamic use of memory in Fortran 90 - sizes removed

• Spatial decomposition algorithms for linear scaling with large systems

• Output of CIF files added

• Handling of tab characters in input added

• Minimum three-body cut-off distances added

• Specification of K vectors based on centred cell allowed for

• Output of file formats for multiple configurations added

• Overlaying of density functional forms added in EAM

Implementation and Access

GULP version 3.4 is available on Magellan. The program runs both in serial and parallel on Magellan. GULP can be accessed by the command $CHEM/rungulp34 as follows:

$CHEM/rungulp34 < mydata.gin > mydata.gout

Users should refer to the man page $CHEM/rungulp34 for details for further information on how to use the code.

Due to license restrictions, users must have registered on the GULP website (http://www.ivec.org/GULP/downloads.html) before they can be given access to the code. For more information about this, please contact the Service Manager.

Machines

Available on Magellan.

Documentation

Documentation for GULP is available from the directory $CHEM/doc/gulp, both in PostScript and Tex formats. A set of examples are also provided in that directory. Information on how to run GULP jobs may be found in the online man page, accessible by typing: man rungulp34 .

The GULP User Guide is available in PDF format in the $CHEM/doc/gulp directory. An on-line version of the manual is also available at: http://www.ivec.org/GULP/help/manuals.html

There are also a number of example input files in the $CHEM/doc/gulp directory.

Literature References

References on the general background and methods used are given in the program manual.

Specialist Support

Dr. J. Gale, Curtin University of Technology. Email: j.gale@curtin.edu.au.

Program Restrictions and Comments

Note that the previous version of the code (GULP 3.1) can be accessed using the command $CHEM/rungulp