Molpro on Jean Zay

Molpro is an ab initio simulation software for molecular electronic structure.

• Web site
• Documentation

The Molpro executable file is a script which already contains the srun command. Therefore, this command should not be added to your submission file.

molpro.slurm

#!/bin/bash
#SBATCH --nodes=1               # Number of nodes
#SBATCH --ntasks-per-node=20    # Number of MPI tasks per node
#SBATCH --cpus-per-task=2       # Number of OpenMP threads
#SBATCH --hint=nomultithread    # Disable hyperthreading
#SBATCH --job-name=molpro  # 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 (up to 4 nodes)
 
# Manage modules
module purge
# Load the module
# A more performant version is available with gcc
module load gcc/8.3.1 molpro/2019.2.1-mpi
 
# Print environment
env
# Execute commands
molpro -n ${SLURM_NTASKS} trial.com

• 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.