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.
Load the gulp module and create an example input file named
Copy the following code into this newly created file:
Then go to your
GULP folder and execute the program using
gulp, using this file as input:
Set up the folder as we did in the Serial example, this time making sure that we use the GNU OpenMPI library:
To run this example, use the following command: