GULP

Program for performing a variety of types of simulations on materials

Introduction

GULP is a computational chemistry program designed to perform materials simulations with a focus on lattice dynamics rather than molecular dynamics.

Using GULP on RCC Resources

GULP, or General Utility Lattice Program, requires the use of the module gulp. Note that running gulp in serial with a module that allows for MPI (gnu-openmpi, for example) will cause a warning to show up at the start of execution, but it will not affect execution.

Example (Serial)

Load the gulp module and create an example input file named example_serial.gin:

module purge
module load gulp
mkdir ~/GULP
touch ~/GULP/example_serial.gin

Copy the following code into this newly created file, taken from these examples:

opti prop conp 
title
alumina test file
end
cell
4.7602   4.7602  12.9933  90.000000  90.000000 120.0
frac
Al core 0.000000   0.000000   0.352160 
Al shel 0.000000   0.000000   0.352160 
O  core 0.306240   0.000000   0.250000 
O  shel 0.306240   0.000000   0.250000 
space
167
species
Al core  0.043
Al shel  2.957
O  core  0.513
O  shel -2.513
buckingham
Al shel O shel  2409.505 0.2649  0.00 0.0 10.0
O  shel O shel    25.410 0.6937 32.32 0.0 12.0
spring
Al 403.98
O   20.53
output xr example1
output marvin example1.mvn

Then go to your GULP folder and execute the program using gulp, using this file as input:

cd ~/GULP/
gulp < example_serial.gin

Example (Parallel)

Set up the folder as we did in the Serial example, making sure that we use the GNU OpenMPI library:

module purge
module load gulp
module load gnu-openmpi
mkdir ~/GULP
cp  /panfs/storage.local/opt/userfiles/gulp/example.gin ~/GULP/example_parallel.gin

To run this example, use the command

mpirun -np 4 gulp < example_parallel.gin