Table des matières

NWChem sur Jean Zay

Présentation

NWChem est un logiciel de simulation de structure électronique. Il permet des traiter des systèmes de taille variées.

Liens utiles

Versions disponibles

VersionModules à charger Commentaires
6.8.1 MPI nwchem/6.8.1-mpi Version de production CPU

Exemple d'utilisation sur la partition CPU

Script de soumission

gromacs_cpu.slurm
#!/bin/bash
#SBATCH --nodes=1               # 1 node is used
#SBATCH --ntasks-per-node=40    # 40 MPI tasks
#SBATCH --cpus-per-task=1      # Number of OpenMP threads per MPI task
#SBATCH --hint=nomultithread    # Disable hyperthreading
#SBATCH --job-name=nwchem              # Jobname
#SBATCH --output=%x.%j        # Standard output file (%x is the jobname, %j is the job number)
#SBATCH --error=%x.%j        # Standard 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 needed modules
module load nwchem/6.8.1-mpi
 
srun nwchem input.nw