Molpro

Molpro is a complete system of ab initio programs for molecular electronic structure calculations.

Available Modules¶

Mahuika

module load Molpro/mpp-2019.2.2.linux_x86_64_openmp

Molpro is a complete system of ab initio programs for molecular electronic structure calculations.

The Molpro home page is at https://molpro.net.

Licensing requirements¶

Molpro is made available to researchers under commercial licence agreements with individuals, research groups or institutions. Whether you have access to Molpro, which versions you have access to, and under what conditions, will vary depending on where you work or study. You will only be permitted to access and use any given version of Molpro on any NeSI cluster if you have a valid licence to use that version of Molpro at your place of work or study, and if the terms of your licence permit cluster use.

If you are unsure whether you are eligible to access Molpro or any particular version of it on a NeSI cluster, please speak to your supervisor, or the person with responsibility for your institution or department's software procurement. Alternatively, you can contact our support desk.

Licence tokens¶

Molpro controls access by means of licence tokens, which are special files stored locally that, when available, make the Molpro executables functional.

Because different people and research groups have different licence tokens, it is necessary for you, as the user, to supply your own licence key file whenever you run Molpro. To obtain a copy of your licence key, contact the person responsible for the Molpro licence you are using. As noted above, this person will normally be either your supervisor or a procurement officer. NeSI does not provide copies of Molpro licence keys to individual users.

Some builds of Molpro may allow for a custom path to a licence token on the command line, using the -k command-line switch. See the example script below. If this approach gives an error, you may have to create a link to or a copy of your licence key as follows:

mkdir ~/.molpro
# EITHER create a symbolic link to the licence key
ln -s /path/to/your/licence/key ~/.molpro/token
# OR copy the licence key
cp /path/to/your/licence/key ~/.molpro/token

We recommend creating a symbolic link where possible as this approach will ensure that you automatically receive any replacement licence key that your administrator chooses to deploy. If you create a copy instead, you will need to update the key file manually from time to time.

If you are provided with a Molpro licence key file but cannot read the file or access the directory in which it resides due to UNIX permissions, please email the NeSI support desk.

Example Slurm script¶

#!/bin/bash -e

#SBATCH --job-name    Molpro_job
#SBATCH --account     nesi12345
#SBATCH --time        01:00:00
#SBATCH --mem-per-cpu 4G
#SBATCH --output      Molpro_job.%j.out # Include the job ID in the names
#SBATCH --error       Molpro_job.%j.err # of the output and error files

# EITHER a Molpro built from source
module load Molpro/mpp-2019.2.2.linux_x86_64_openmp
molpro -k /path/to/licence.key Molpro_job.inp
# OR a precompiled binary
module load Molpro/mpp-2019.2.2.linux_x86_64_openmp
molpro Molpro_job.inp

Troubleshooting¶

This section describes some common Molpro problems and how to solve them. It is not intended to be comprehensive, nor to serve as a replacement for Molpro forums and mailing lists.

Testing Molpro interactively¶

Sometimes, in order to study a problem and determine whether it comes from Molpro itself or from an attempt to run parallel Molpro through our job scheduler, it is useful to run Molpro on the command line.

To do so, you can run the following commands:

module load Molpro/mpp-2019.2.2.linux_x86_64_openmp
# The '-v' flag means run verbosely, and the '--launcher ""' means run Molpro
# directly rather than through an MPI wrapper (that is, in serial mode)
molpro -v --launcher "" Molpro_job.inp

Once you have satisfied yourself that Molpro works correctly when run locally in serial mode, you can take away the --launcher "" option to test its MPI execution through the scheduler.

The "!LICENCE! Password missing on licence token" error¶

This error could mean that you have a corrupt licence key file. Please ensure that your licence key file is either an accurate copy of the master licence key for your research group or institution, or that it is a symbolic link to that master licence key file.

Alternatively, it could mean that you are trying to use the -k command-line option with a version of Molpro that does not support it. Please create a copy of (or symbolic link to) the applicable master licence key file, saving your copy or link as ~/.molpro/token, and remove the -k switch and its argument from your Molpro command. See Licence tokens for more details.