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).
Local support is not available. Abinit has documentation and tutorials at its Website.
Abinit on Rivanna
ARCS builds a version of Abinit incorporating the most popular packages. To find the available versions and how to load them, run
module spider abinit
This will return a result such as
For detailed information about a specific "abinit" module (including how to load the modules) use the module's full name. For example: $ module spider abinit/8.2.2
Running this command provides information about the software and shows
This module can be loaded directly: module load abinit/8.2.2
Users may build their own versions of Abinit if they wish to use a different compiler+MPI combination. Instructions are available at their installation page. If using the Intel compiler, please add the -heap-arrays flag to the Fortran compiler options.
Sample SLURM script
To run the system version of Abinit, a script similar to the following can be used. Abinit has many options so only the most basic is shown.
#!/bin/bash #SBATCH --job-name=abinit-iopenmpi16 #SBATCH -N 5#SBATCH --mem-per-cpu=6000 #SBATCH --ntasks-per-node=20 #SBATCH -t 10:00:00 #SBATCH -p parallel #SBATCH -A mygroup module purge module load intel/16.0 openmpi/2.1.1 abinit/8.2.2 # assumes that the textfile “files” is present in the current directory # pseudopotentials need to be in directory as defined in “files" srun abinit <files>& gw-iopenmpi16-$SLURM_JOBID.log
The file "files" in this example contains
gw.in gw.out gwi gwo gwt ../pseudo/sc-sg15.oncvpsp.psp8 ../pseudo/se-sg15.oncvpsp.psp8 ../pseudo/mo-sg15.oncvpsp.psp8 ../pseudo/w-sg15.oncvpsp.psp8