AIMALL

Overview

AIMall is a program for performing quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analyses of molecular systems – starting from molecular wavefunction data.

Version 19.02.13 is installed on the CSF4.

Restrictions on use

This software is restricted to members of Prof. Nik kaltsoyannis’ group. All requests to be added to the aimall-nk unix group which controls access must be approved by him.

Set up procedure

We now recommend loading modulefiles within your jobscript so that you have a full record of how the job was run. See the example jobscript below for how to do this. Alternatively, you may load modulefiles on the login node and let the job inherit these settings.

Pre-requisite

Load the following module file

module load rhel

Load the following module file:

module load apps/binapps/aimall/19.02.13-nk

Running the application

Please do not run AIMall on the login node. Jobs should be submitted to the compute nodes via batch.

Parallel batch job submission

Ensure that your input files are in the directory from which you wish to run your job.

Create a batch submission script (which will load the modulefile in the jobscript) in the same directory, for example:

#!/bin/bash --login

#SBATCH -p multicore
#SBATCH -n 8


# Load your required version

module load rhel apps/binapps/aimall/19.02.13-nk


aimqb.ish -nogui -nproc=$SLURM_NTASKS 111propellane.wfn

Submit the jobscript using:

sbatchscriptname

where scriptname is the name of your jobscript.

Further info

• AIMall website

Updates

None.