ABINIT
Useful links
Licensing and Access
Running ABINIT
To run ABINIT you need to add the correct module:
module add abinit
Once the module has been added the main ABINIT executable is available as abinit.
An example ABINIT job submission script is shown below.
#!/bin/bash --login #PBS -N abinit_job #PBS -V # Select 128 nodes (maximum of 3072 cores) #PBS -l select=128 #PBS -l walltime=03:00:00 # Make sure you change this to your budget code #PBS -A budget # Make sure any symbolic links are resolved to absolute path export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR) # Change to the directory that the job was submitted from cd $PBS_O_WORKDIR # Load the CASTEP module module add abinit # Change the name of the input file to match your own job aprun -n 3072 abinit < mysystem.files &> mysystem.logfile
Notes
Parallel Berry phase calculations are not supported. If you have lines in your input file with the option berryopt then these can only be run using a single core.
