Molpro

For using Molpro, just login via ssh to gwdu101 or gwdu102 and load the following modules:

module load intel-parallel-studio
module load intel-mpi

We currently have two versions of molpro installed (2010.1.28 and 2012.1.3 [which is the default]). Load molpro/2010.1.28, molpro/2012.1.3, or the default via:

module load molpro

Create a jobscript like:

#!/bin/bash
#SBATCH -p medium
#SBATCH -t 24:00:00
#SBATCH -n 20
#SBATCH -N 1
#SBATCH -C scratch

mkdir -p /scratch/$USER
export MOLPRO_OPTIONS="-d /scratch/users/$USER"

srun $MOLPRO_START/bin/molpro.exe [your job]

Submit your job via:

sbatch [jobscript]

Be sure to have your license in ~/.molpro/token.

Parallelization

Molpro supports two approaches to parallel computing: MPP and MPPX. In MPP, a single task is split up to be executed on multiple CPU cores, while in MPPX, all available cores tackle similar, but individual tasks at the same time. MPPX is thus recommended for numerical gradients and frequency calculations which are “embarrassingly parallel”. Using MPPX parallelization is invoked by an “–mppx” flag:

molpro.exe --mppx