A computational chemistry program which is particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. DFT calculations are easily prepared and analyzed with the integrated GUI.
Only members of the Wales group can use the software,
Load the adf module, which will put the 'adf' binary onto your PATH. When launching 'adf' from inside a batch job do not prefix it with 'mpirun'. It will talk to the batch system itself and discover where it's meant to run.
If you want to run over more than one compute node (ie 16 cores on dexter) you'll need to reset the SCM_TMPDIR environment variable to point to /sharedscratch/username . This slows the program down and can cause problems for other users of the cluster so is best avoided.
This is proprietary software. The Wales group have acquired a licence for their own use on the dexter cluster.
There is a lot available online at https://www.scm.com/product/adf/
ADF comes bundled with its own MPI libraries and doesn't require integrating with any system MPI. We're using the default Intel MPI/Intel MKL version.
See also ticket 192396, 203459.
