Abinit on Jean Zay

Introduction

Abinit is a materials modelling software using density functional theory.

Useful sites

Available versions

VersionModules to load Comments
8.10.3 abinit/8.10.3-mpi CPU/GPU version
8.8.2 abinit/8.8.2-mpi CPU/GPU version
7.0.5 abinit/7.0.5 CPU version

Submission script on the CPU partition

abinit.slurm
#!/bin/bash
#SBATCH --nodes=1            # Number of nodes
#SBATCH --ntasks-per-node=40 # Number of tasks per node
#SBATCH --cpus-per-task=1    # Number of OpenMP threads per task
#SBATCH --hint=nomultithread # Disable hyperthreading
#SBATCH --job-name=abinit            # Jobname
#SBATCH --output=%x.o%j            # Output file %x is the jobname, %j the jobid 
#SBATCH --error=%x.o%j            # Error file
#SBATCH --time=10:00:00      # Expected runtime HH:MM:SS (max 100h)
##
## Please, refer to comments below for
## more information about these 4 last options.
##SBATCH --account=<account>@cpu       # To specify cpu accounting: <account> = echo $IDRPROJ
##SBATCH --partition=<partition>       # To specify partition (see IDRIS web site for more info)
##SBATCH --qos=qos_cpu-dev      # Uncomment for job requiring less than 2 hours
##SBATCH --qos=qos_cpu-t4      # Uncomment for job requiring more than 20h (only one node)
 
# Cleans out the modules loaded in interactive and inherited by default
module purge
 
# Load the necessary modules
module load abinit/8.8.2-mpi
 
# Execute command
srun abinit < BAMA_N4.files

Comments:

  • All jobs have resources defined in Slurm per partition and per QoS (Quality of Service) by default. You can modify the limits by specifying another partition and / or QoS as shown in our documentation detailing the partitions and Qos.
  • For multi-project users and those having both CPU and GPU hours, it is necessary to specify the project accounting (hours allocation for the project) for which to count the job's computing hours as indicated in our documentation detailing the project hours management.