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 17.11.14 is installed on the CSF.

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.

Load one of the following modulefiles:

module load apps/binapps/aimall/19.02.13-nk
module load apps/binapps/aimall/17.11.14-nk

Running the application

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

Serial 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
#$ -cwd             # Job will run from the current directory
                    # NO -V line - we load modulefiles in the jobscript

module load apps/binapps/aimall/17.11.14

aimqb.ish -nogui 111propellane.wfn

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

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

#$ -cwd
#$ -pe smp.pe 8          ## $NSLOTS below automatially sets to the number requested here

module load apps/binapps/aimall/17.11.14

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

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Interactive use

In order to use the GUI element to view files, users should use one of the interactive nodes.

# log on to interactive node
qrsh -l short


module load apps/binapps/aimall/17.11.14

aimstudio.ish nameOffile

Further info

Updates

None.

Last modified on February 15, 2024 at 12:46 pm by Chris Grave