GULP v4.5.3

GULP is a program for performing a variety of types of simulation on materials using boundary conditions of 0-D (molecules and clusters), 1-D (polymers), 2-D (surfaces, slabs and grain boundaries), or 3-D (periodic solids). The focus of the code is on analytical solutions, through the use of lattice dynamics, where possible, rather than on molecular dynamics. A variety of force fields can be used within GULP spanning the shell model for ionic materials, molecular mechanics for organic systems, the embedded atom model for metals and the reactive REBO potential for hydrocarbons. Analytic derivatives are included up to at least second order for most force fields, and to third order for many.

Accessing the software

To load the module:

$ module load apps/gulp/v4.5.3

An example command to include in your job script:

gulp < <gulp-commands-file>

where <gulp-commands-file> is a file of commands to pass in to gulp.

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

The following previous versions of this application on the BlueBEAR service:

Known Problems & Limitations

  • Some cases will not run in parallel. In some situations GULP does nothing, and in others an error message is produced such as:

          !! ERROR : Second derivatives unavailable in parallel

    In such cases specify one core in your job script:

#SBATCH --ntasks 1

Other Information

The Support Level for this application is An.

Visit the GULP website for more information on this application.

Last modified: 14 August 2017