ABINIT installations at NSC


Directory list:

VersionDescription
6.12.3 ABINIT 6.12.3
7.0.5 ABINIT 7.0.5
7.4.2 ABINIT 7.4.2
7.6.1 ABINIT 7.6.1

Level of support

Tier 2 NSC has only limited experience with this software, but we will try to help as much as possible. We have ran some tests, for example, if the program comes with a test suite, but they may be far from exhaustive. We will try to install and test new versions, as soon as we can.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

The ABINIT installations are generally maintained by Peter Larsson (pla@nsc.liu.se).

ABINIT is an open-source software for doing electronic structure calculations and molecular dynamics.

How to run

Launch the desired ABINIT binary with “mpprun”:

mpprun /software/apps/abinit/7.4.2/build02/bin/abinit < job.files >& out

Example batch script

A minimum batch script for running QE looks like this:

#!/bin/bash
#SBATCH -N 1
#SBATCH -t 8:00:00
#SBATCH -J jobname
#SBATCH --exclusive
#SBATCH -A SNIC-xxx-yyy

mpprun /software/apps/abinit/7.4.2/build02/bin/abinit < job.files >& out

(Note that you should edit the jobname and the account number before submitting.)