ABINIT

Versions Installed

Kay: 8.10.1/8.10.2

LXP: 9.10.5

Description

ABINIT is a 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 plane-wave basis.

License

ABINIT is available under the GNU General Public License.

Benchmarks

N/A.

Job Submission Example

For Kay

#!/bin/bash -l
# All the information about queues can be obtained using 'sinfo'
# PARTITION AVAIL  TIMELIMIT  
# DevQ         up    1:00:00   
# ProdQ*       up 3-00:00:00    
# LongQ        up 6-00:00:00    
# ShmemQ       up 3-00:00:00    
# PhiQ         up 1-00:00:00   
# GpuQ         up 2-00:00:00

# Slurm flags
#SBATCH -p ProdQ
#SBATCH -N 2
#SBATCH -t 02:00:00
#SBATCH --job-name=myjobname

# Charge job to myproject
#SBATCH -A myproject

# Write stdout+stderr to file
#SBATCH -o output.txt

# Mail me on job start & end
#SBATCH --mail-user=myemailaddress@universityname.ie
#SBATCH --mail-type=BEGIN,END

cd $SLURM_SUBMIT_DIR

# Load the module for the specific version
module load abinit/8.10.2
mpirun -np 80 abinit < MyInputFile > MyOutputFile

For Meluxina

#!/bin/bash -l
# Slurm flags
#SBATCH -p cpu
#SBATCH -N 1
#SBATCH --qos default
#SBATCH -t 02:00:00
#SBATCH --job-name=myjobname
# Charge job to myproject
#SBATCH -A myproject
# Write stdout+stderr to file
#SBATCH -o output.txt
# Mail me on job start & end
#SBATCH --mail-user=myemailaddress@universityname.ie
#SBATCH --mail-type=BEGIN,END
#SBATCH --hint=nomultithread

cd $SLURM_SUBMIT_DIR

# Load the module for the specific version
module load abinit
mpirun -np 128 abinit < MyInputFile > MyOutputFile

On Meluxina, the number of processes requested per node should be 128 or 256 depending on whether you have hyperthreading enabled or not.

Additional Notes

Further information can be obtained at www.abinit.org/about/.