MOLPRO

Details on the MOLPRO package. How to access, compile and run the program.

Molpro is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. Using recently developed integral-direct local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than has previously been possible.

Useful Links

Licensing

MOLPRO is licensed software. You can find more details on the licence at the MOLPRO web page.

Access

In order to use the MOLPRO binaries on HECToR you must possess a valid MOLPRO licence key. Without a key you will be able to access the binaries but will not be able to run any calculations.

Running

To run MOLPRO you need to add the correct module to your environment; specify your licence key using the MOLPRO_KEY environment variable and make sure you specify the location for the temporary files using the TMPDIR environment variable. You can load the default MOLPRO module with:

module add molpro

Once you have loaded the module, the MOLPRO executable is available as molpro.exe.

Example Job Submission Script

An example MOLPRO job submission script is shown below.

#!/bin/bash --login
#PBS -N nwchem_job
#PBS -l mppwidth=512
#PBS -l mppnppn=32
#PBS -l walltime=1:0:0
# Replace this with your budget
#PBS -A z01

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

# Set the number of threads to 1
#   This prevents any system libraries from automatically 
#   using threading.
export OMP_NUM_THREADS=1

# Load the molpro module 
module add molpro

# Specify your MOLPRO licence key
#   Replace this with the value of your MOLPRO licence key
export MOLPRO_KEY="id=user,date=:2014/01/01,version=:9999,mpp=11111,modules=aaa,password=abcdefgh&1234567"

# Make sure temporary files are on the /work filesystem
export TMPDIR=$PBS_O_WORKDIR

# Run MOLPRO using the input my_file.inp
aprun -n 512 -N 32 molpro.exe my_file.inp

Compilation