GULP

Description

From the GULP homepage: 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.

Version

4.0

Authorized Users

All CIRCE Users

Platform

CIRCE cluster

Running GULP on CIRCE

The GULP documentation is essential to understanding the application and making the most of it. Please refer to the Additional Documentation section for a link to the guide.

To run GULP jobs on CIRCE, users will need to submit their jobs to the scheduling environment.

If, for example, you have a GULP input file named test.gin with all your functions defined in it, you would set up a submit script like this:

The script below (for testing, name it “gulp-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue. For help on submitting jobs to the queue, see our SLURM User’s Guide. Scripts are provided as examples only. Your SLURM executables, tools, and options will vary.

#!/bin/bash
#
#SBATCH --comment=gulp-test
#SBATCH --ntasks=16
#SBATCH --job-name=gulp-test
#SBATCH --output=output.%j.gulp-test
#SBATCH --time=01:00:00

#### Slurm 16 processor Gulp test to run for 1 hour.

module purge
module load apps/gulp/4.0

mpirun gulp < test.gin

Next, you can change to your job’s directory, and run the sbatch command to submit the job:

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./gulp-test.sh

You can view the status of your job with the “squeue -u <username>” command

Tutorials

The following folders contain input parameters for GULP examples and tutorials:

/apps/gulp/4.0/examples

Other Data

Library sets are included in /apps/gulp/4.0/libraries.

Additional Documentation

GULP Documentation
- https://www.ivec.org/gulp/help/

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs with GULP to the IT Help Desk: rc-help@usf.edu

GULP

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