ADF

ADF is an ab initio quantum chemistry code based on DFT. It was installed on Bellatrix in October 2013.

Versions
Version 2013.01b has been installed, the latest version at the moment of installation. The graphical tools have been installed as well.

Other versions can be installed if needed or available. Please contact Daniel Jana, the maintainer of ADF on Bellatrix, for that.

How to use it
First you have to load the module. You can do it with: $ module load adf/2013.01b

This sets the right environment to use ADF, including for the graphical tools. The module sets a slightly different environment for jobs within the scheduler (the ones submitted with qsub) or for interactive use.

To properly use ADF in parallel you have to define not only ncpus, but also mpiprocs. You could use a line like this:
 * 1) PBS -l select=2:ncpus=16:mpiprocs=16:mem=10000mb

on the top of your script. Failure to do so will result in an under-usage of the resources (e.g. only one CPU used per node [because the default is one MPI process per node]). This specific example asks for two sets of 16 CPU and 16 MPI processes with 10000 MB of RAM. The job, thus, asks for a total of 32 cores and ~20 GB of RAM. Any of these numbers can be changed, depending on your needs.

To run ADF you will then proceed as you would usually do on your personal computer or cluster.

Do I have access to it?
It is available to all members of the adf-soft group. You can check if you are a member of the group by using the command "id". You will see something like: $ id uid=33333(myusername) gid=10111(myunit) groups=65115(dit-clusters-users),65359(bellatrix-users),63487(adf-soft)

You may have a different set of groups but you need adf-soft to be there. Trying to load the module without belonging to the group will result in a warning message.

How to get the right to use it?
If you are not part of the adf-soft group contact Daniel Jana. He'll inform you on how to be part of the group.