1.5 Setting up GULP

"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."

GULP Website

Setting up your environment

Windows.

This section might be outdated since I can't information on how to install GULP on Windows anymore.

1. unzip Gulp to c:\gulp

2. create environment variables.

set GULP_LIB  C:\gulp\Gulp_40\Libraries

set GULP_DOC C:\gulp|Gulp_40\Docs

set PATH=%PATH%;C:\gulp\Gulp_40\Exe

Unix

1. unzip Gulp to ~/opt/gulp

2. create environment variables, for bash shell on Linux

export GULP_LIB=~/opt/gulp/Libraries

export GULP_DOC=~/opt/gulp/Docs

3. Compile. By default the make file uses the ifort compiler. If you do not have the ifort compiler, you can use the gfortran compiler by editing the getmachine file in the Src directory

cd ~/opt/gulp/Src

make

mv gulp ../

4. I like to make a soft link to my bin directory

ln -s ~/opt/gulp ~/opt/bin/

OSX

1. The source files will come in a tarball, which is a compression format. You will need to "untar the tarball". If your tarball is in the Downloads directory, then

mkdir ~/opt

mkdir ~/opt/gulp

mkdir ~/opt/gulp/5.1

cp ~/Downloads/gulp-5.1.tar ~/opt/gulp/5.1

cd ~/opt/gulp/5.1

tar -xvf gulp-5.1.tar

2. By default OSX doesn't have compiler tools, the good news is that the compiler tools you need are in contained in Xcode which can be installed through the AppStore. Directions for installing compiler tools

3. Now we will have to compile the software, but there is a script which makes it easier in GULP 5.1+

cd ~/opt/gulp/5.1/gulp-5.1/Src

./mkgulp

3. We will create a soft link

ln -s ~/opt/gulp/5.1/gulp-5.1/Src/gulp ~/bin/gulp

4. You will want to add the following to your ~/.bash_profile

export GULP_BIN=${cd ~/bin;pwd}/gulp

Projected Density of States Calculations

project_dos 2

Libraries for GULP Potentials

http://projects.ivec.org/gulp/overview.html

References

GULP - Helpfile - http://www.pha.jhu.edu/~ggaspar/physics/gulp.html

Google Sites

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