ABINIT

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.

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