Molpro
Overview
Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations
Versions 2021.1.0 (OpenMP) and 2021.2.1 (MPIPR, Sockets) are installed on CSF4.
Restrictions on use
This software is restricted to a specific research group. Please cite the software when used in your research.
Set up procedure
To access the software you must load one of the following modulefiles in your jobscript:
# Latest version module load molpro/2021.2.1_mpipr module load molpro/2021.2.1_sockets # Older version module load molpro/2021.1.0_omp
Running the application
Please do not run molpro on the login node. Jobs should be submitted to the compute nodes via batch. Molpro is supplied with a script named molpro which will run the actual molpro binary molpro.exe with the requested number of cores. To see the available options run
molpro -h
on the login node. But please do NOT run simulations on the login node.
Serial batch job submission
Make sure you have your input file in the current directory and then create a jobscript in that directory. For example:
#!/bin/bash --login #SBATCH -p serial #SBATCH -n 1 module purge module load molpro/2021.1.0_omp molpro args input.com
Submit the jobscript using:
sbatch scriptname
where scriptname is the name of your jobscript.
Single-node Parallel batch job submission
Single-node parallel jobs can be run using MPI (multiple molpro processes are started) or with OpenMP (a single molpro processes is started that runs multiple threads). The results and efficiency of these two methods may be different.
Make sure you have your input file in the current directory and then create a jobscript in that directory.
An OpenMP example jobscript:
#!/bin/bash --login #SBATCH -p multicore # Single-node multiple cores #SBATCH -n 8 # Number of cores (2--40) module purge module load molpro/2021.1.0_omp # Inform molpro how many OpenMP threads to use molpro -t $SLURM_NTASKS args input.com
A MPI example jobscript:
#!/bin/bash --login #SBATCH -p multicore # Single-node multiple cores #SBATCH -n 8 # Number of cores (2--40) module purge module load molpro/2021.2.1_mpipr # Inform molpro how many MPI processes to use molpro -n $SLURM_NTASKS args input.com
Submit the jobscript using:
sbatch scriptname
where scriptname is the name of your jobscript.
Multi-node Parallel batch job submission
A multi-node parallel job must use the MPI method of starting molpro.
Make sure you have the modulefile loaded then create a batch submission script, for example:
#!/bin/bash --login #SBATCH -p multinode # Multi-node (uses all 40 cores on each node) #SBATCH -n 80 # Number of cores (must be a multiple of 40) module purge module load molpro/2021.2.1_mpipr # Inform molpro how many MPI processes to use molpro -n $SLURM_NTASKS args input.com
Submit the jobscript using:
sbatch scriptname
where scriptname is the name of your jobscript.
Further info
Updates
None.