This page contains links to exaple running scripts and inputs for ADF and PAW on a number of different platforms and types of calculation. Also available here are a number of small programs that various members of the Ziegler group have found useful for creating inputs, analyzing outputs and general scientific work. Thanks goes out to all the group members who provided examples and programs/scripts.

• Scripts for Running ADF on Different Platforms
• Some Example ADF inputs
• Some Utility Programs/Scripts for use with ADF
• Scripts for Running PAW on Different Platforms
• Some Example PAW inputs
• Some Utility Programs/Scripts for use with PAW

At present we run ADF on several computers including (in order of age) rhodium (rhodium1.chem.ucalgary.ca), the cluster of Westgrid computers at U of A (nexus.westgrid.ca), lattice (lattice.westgrid.ca), glacier (glacier.westgrid.ca) and terminus. Example scripts for each computer can be accessed via the links below. In each case, it is assumed that the input file is called "input.in" and the output file is called "output.log". You will of course substitute your own names for these files. It is also assumed that you want to use the 2004.01 version of ADF except terminus where it is ADF 2009. Substituting the year of the version that you are interested for the 2004 and the version number for the 01 wherever they appear should be sufficient. It may not be sufficient for versions of ADF older than 2002 but you probably shouldn't be using these versions anyway. On some computers other parts of a script will need to be customized, e.g. a directory name. When this occurs, it will be indicated by comments in the script.

Also listed below are links to some example inputs for ADF calculations. The first few are relatively simple while the later files show some more complicated cases such as QM/MM inputs and COSMO inputs. Some explanation of the inputs will be included in the files themselves but more details will be found in the ADF manual. Note that SCM provides a graphical interface for producing ADF inputs (adfinput) and that the molecule program available on many Macs can also spit out ADF input. Neither program has been found to be particularly satisfactory for more complicated inputs so far. These input examples are far from exhaustive and there are many more options that those presented here.

As well as inputs and scripts, we have a number of useful programs/shell scripts for use with ADF. Their style, size, complexity, scope of application and ease of use vary wildly from production and checking of inputs, extraction of numbers from outputs to extensive analysis of results. Links to those included in the current collection can be found below. Since these utilities are so varied, each includes instructions on how to run them and a short description of what it does. These descriptions can be found as comments in the source code of an executable or a script. If a program does need to be compiled only source code will be included to make this catalogue as portable as possible. Since the range of utilities is so wide, they have been grouped according to the use of a given utility. Some utilities could appear in more than one group. They have been put in both. ADF comes with a few utilities itself including ADFview, ADFmovie, ADFspectra, bob and more. They are listed here in the appropriate spots but no link to them is given. Look at your favourite ADF distribution.

ADF Files

The PAW program runs on all the computers that ADF runs on. However, it is unlikely that you will want to run on cobalt or in parallel on rhodium though serial jobs on this computer are a reasonable prospect. A PAW run is often a series of calculations though this generally doesn't introduce significant complications into the runscript. One exception is preparing the restart files for a pointwise thermodynamic integration calculation. An example of such a script is included.

PAW Files