Warning

This is as a Lab Notebook which describes how to solve a specific problem at a specific time. Please keep this in mind as you read and use the content. Please pay close attention to the date, version information and other details.

Using Molpro in parallel mode

Molpro 2022.3 can be run using multiple node and CPUs on both the development and compute nodes. More general information can be found here: https://www.molpro.net/manual/doku.php?id=running_molpro_on_parallel_computers

However, on compute nodes you need to use specific commands so that Molpro will recognise your requested CPUs. For example, to run on 4 CPUs per node:

#Your other SBATCH options go above here
#SBATCH --ntasks-per-node=4

#Load Molpro 2022.3
module purge
module load GCC/11.2.0  OpenMPI/4.1.1 Molpro/molpro_2022.3

#Gather the list of CPUs so Molpro can use them. 
#Add a job number to the file name if you need to run multiple jobs at once.
srun -s hostname > nodefile
cat ./nodefile

#Set up your Molpro directories here as desired
mkdir -p your_directory

#Run Molpro, note the --nodefile option.
molpro -d your_directory -n 4 --nodefile nodefile your_molpro_file