Installing GAMESS-UK under Windows

GAMESS-UK is distributed under windows as a self-extracting zipped archive that looks like this:

Zipped Executable
Screenshot 1: The GAMESS-UK self-extracting archive

To extract the archive, just double-click on it and you will see the following screen. This shows the folder where the files will be extracted to, the names of the files to be extracted and offers you various options relating to what happens if unzipping the archive causes it to overwite files (something that shouldn't happen unless you have alrady extracted a copy of GAMESS-UK to the same folder. In nearlly all cases, however, you should just be able to press the Extract button.

Extracting Archive
Screenshot 2: Extracting the GAMESS-UK archive

This will create a folder called Release-7.0 in the same location as the self-extracting archive file (unless you selected another location when prompted above). If you open the release folder, you should see the below files:

Release Folder
Screenshot 3: The GAMESS-UK release folder

To install GAMESS-UK, double-click on the SetUp.Exe executable, and you the following window will pop up:

Setup 1
Screenshot 4: The first setup screen

This lets you know what is going on and warns you that GAMESS-UK is licensed software, so just click Next and you will see the following screen.

Setup 2
Screenshot 5: The second setup screen

This is where you specify the location you would like GAMESS-UK installed (the default location is advised as the rest of these notes will assume this is where things are) and whether you would like things to be set up so that only you, or all the users on your computer can use GAMESS-UK.

When you have set things up as you want, hit Next and you will see the following screen.

Setup 3
Screenshot 6: The third setup screen

Hit Next to begin the installation, and if all goes well you will see the following screen:

Setup 4
Screenshot 7: A successful installation.

This indicates that GAMESS-UK is now installed on your computer.

Using GAMESS-UK under Windows

To run GAMESS-UK, you will firstly need an input file to run. There are example input files distributed with GAMESS-UK that can be found in:

C:\Program Files\CCLRC\GAMESS-UK\examples\chap12

For information on how to create your own input files, the GAMESS-UK manual is part of the distribution and pdf versions of it can be found in:

C:\Program Files\CCLRC\GAMESS-UK\doc

And can be accessed by clicking on: Start -> Programs -> GAMESS-UK and clicking on the pdf links to the various chapters.

Alternatively, a searchable HTML version of the manual can be found at http://www.cfs.dl.ac.uk/docs/index.shtml.

Once you have created your input file, select on Start -> Programs -> GAMESS-UK -> run GAMESS-UK to bring up the GAMESS-UK launcher, as displayed below:

Finding_the_launcher
Screenshot 8: Starting the GAMESS-UK launcher.

This will bring up the launcher window as displayed below:

GAMESS-UK_launcher
Screenshot 9: The GAMESS-UK launcher.

Use the Select File: button to the right of the Input File field to locate your input file (or type in the location in the associated text box). The launcher will then make a guess as to the name of the output file. If this is wrong, edit the name to the name and location of your choice.

If you wish to specify the names and locations of any of the GAMESS-UK internal files, so that they are routed elsewhere and are kept, select the internal filename from the drop-down menu to the right of the Environment Settings box. To specify an external filename and location for the file, either use the browseable Save as... button, or type the absolute path name in the text box. When you are happy with the name, hit Set to link the name to the internal file. If you make any errors here, you can always select the filename and hit Clear.

An example run on the scf calculation on water, saving the ed3 file is displayed below:

Running_a_job
Screenshot 11: Example of a GAMESS-UK job.

When you have everything ready, hit Run. If all goes well, the following dialog will be displayed:

Succesful_job
Screenshot 12: A succesful GAMESS-UK job.

To results of your calculation will be saved as the output file that you specifed (usually with a .out extension) and can be viewed with most text editors (although be aware that GAMESS-UK output files are rather long and there is a limitation on how large a file you can fiew with notepad!).

Extra Information

The launcher that is used to run GAMESS-UK is:

C:\Program Files\CCLRC\GAMESS-UK\bin\launcher.exe

This sets up the environment variables needed to run the job and keep any of the ed (internal GAMESS-UK) files. The launcher then runs the file:

C:\Program Files\CCLRC\GAMESS-UK\bin\rungamess.exe

which then runs the binary:

C:\Program Files\CCLRC\GAMESS-UK\bin\gamess.exe

If you do not wish to use the graphical launcher interface, you can used the rungamess script directly, providing you add it to your system path and set the corresponding environment variables for any scratch and ed files that you may wish to keep.