ABINIT is a software package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.

abinit-8.0.8 version is installed in the HPC systems. To submit abinit jobs, login to any of the login nodes, change to your working directory and create a job submission script using the following template (run_script):

#!/bin/bash
#PBS -q parallel12  ## or parallel24
#PBS -l select=2:ncpus=12:mpiprocs=12:mem=2GB  ## ncpus=24:mpiprocs=24 for jobs to parallell24
#PBS -j eo 
#PBS -N  my_abinit_job
source  /etc/profile.d/rec_modules.sh     
module load abinit-8.0.8
export EXE=`which abinit`

cd $PBS_O_WORKDIR;   ## this line is needed, do not delete.
np=$( cat  ${PBS_NODEFILE} |wc -l );  ### get number of CPUs
mpirun -np $np -f ${PBS_NODEFILE}  $EXE  < file.input > file.output

and submit your jobs using this command:

qsub run_script

Please email nusit-hpc@nus.edu.sg for any problems or queries.