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GULP

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

Homepage Version(s): 6

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:

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

Copy the following code into this newly created file:

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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:

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cd ~/GULP/
gulp < example_serial.gin

Example (Parallel)#

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

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module purge
module load gnu openmpi gulp
mkdir ~/GULP
cp  /gpfs/research/software/userfiles/gulp/example.gin ~/GULP/example_parallel.gin

To run this example, use the following command:

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srun -n 4 gulp < example_parallel.gin