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