Application Guide - Abinit

[Removing ADF -old package  2016- no new version available- replacing this with a page for Abinit

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Abinit Introduction

Abinit  is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT).

The guide shows how to

  • load the Abinit module;
  • prepare a Abinit job submission script and
  • submit the Abinit job.

Running an Abinit job

First, you need to load the module for the ADF package.  Different versions of ADF are managed through the modules; use the command: module spider abinit to see what versions are available.  The sought version can be specified when loading the module, e.g.

module load ABINIT/9.2.1-intel-2020a

If no version is specified, the default version is loaded.  (The default is normally the latest version available.)

Then, you need to prepare a submission script for the Abinit job.   :

#!/bin/bash

 

#SBATCH --nodes=2

#SBATCH --ntasks-per-node=24

#SBATCH --time=01:00:00

#SBATCH --job-name=test

 

module purge

module load ABINIT/9.2.1-intel-2020a

 

.  .sh

 

The script requests a two cluster nodes (nodes=2), each running 24 MPI processes (ppn=24 or --ntasks-per-node=24).  With Abinit this is the only mechanism to control parallelism, and the information contained in that line directly determines the number of processes during the run.  The number of MPI processes per node should always be 16 to fill the node.

The script abinit.sh which sourced in the submission script prepares the parallel environment for ADF and defines a run directory with a name that is unique to each job.

The final line of the submission script start Abinit in the run directory, taking ????  as input.

Supposing script listed above is called GO_H2O.sh, the jobs is sent to the execution queue with the following command:

 

sbatch ??.sh

 

Example Job

We have provided an example job environment (based on the scripts above) which you can use to familiarise yourself with the batch system or modify for your own jobs. To extract it:

 

cd $DATA tar xf /system/software/examples/scripts/abinit.gz

 

This will create a directory named adf-example, to run the example job:

cd abinit-example

sbatch abinit_slurm.sh