The current installed version is ADF 2020.102
The most important change in AMS2020 is that ADF is only accessible via the AMS driver program. The standalone program ‘adf’ does not exist anymore. The job of the AMS driver is to handle all changes in the geometry, e.g. during a geometry optimization, using so-called engines like ADF for the calculation of energies and forces.
To use this version of ADF load the paths using modules.
$ module load adf/adf2020.102
ADF input is now prepared by the AMS driver GUI invoked through the command amsjobs
from an X-window session.
ADF jobs run under the PBS batch system using a job script similar to the following file jobscript:
#!/bin/bash #PBS -P your_project_code #PBS -l walltime=10:00:00 #PBS -l ncpus=12 #PBS -l mem=48GB #PBS -l jobfs=100GB #PBS -l software=adf #PBS -l wd # Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job # needs access to `/scratch/ab12/` and `/g/data/yz98/` # Load module, always specify version number. module load adf/adf2020.102 ams -n $PBS_NCPUS < run.inp > run.log 2>&1
For an example of adf jobs see $AMSHOME/examples/adf
.
To submit the job to PBS just run the following command
$ qsub jobscript