NWChem on Jean Zay

NWChem is a general purpose electronic structure software. It allows to model various system size.

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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 (up to 4 nodes)
 
# 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

• 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.