AIMAll¶
AIMAll is a software package for performing quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analyses of molecular systems - starting from molecular wavefunction data.
Usage¶
AIMAll module¶
AIMAll has to be loaded using Lmod prior to running it.
$ module load AIMAll
Once the module has been loaded you will need to set some enviroment variables:
You can also list all available versions using Lmod's spider command:
$ module spider AIMAll
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AIMAll: AIMAll/19.10.12-intel-2022a-linux_64bit
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Description:
AIMAll is an easy to use, accurate, reliable and efficient quantum chemistry software package for performing comprehensive, quantitative and visual QTAIM analyses of molecular
systems - starting from molecular wavefunction data.
This module can be loaded directly: module load AIMAll/19.10.12-intel-2022a-linux_64bit
Help:
Description
===========
AIMAll is an easy to use, accurate, reliable and efficient quantum chemistry software package for performing
comprehensive, quantitative and visual QTAIM analyses of molecular systems - starting from molecular wavefunction
data.
More information
================
- Homepage: http://aim.tkgristmill.com
Software version¶
Here you can check the available versions for AIMAll in the different clusters
AIMAll/17.11.14B
AIMAll/19.10.12
AIMAll/17.11.14B
AIMAll/19.10.12
AIMAll/19.10.12-intel-2022a-linux_64bit
How to run AIMAll¶
Submission scripts should contain the following lines to run AIMAll:
Batch script for a parallel execution of AIMAll
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=AIMAll_JOB
#SBATCH --mem=200gb
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=5
#SBATCH --job-name=aimall-test
#SBATCH --output=output.%j.abinit-test
#SBATCH --time=00:10:00
#### SLURM task using 1 Nodes with 5 Processors per Node AIMAll test to run for 10 minutes.
module load AIMAll/19.10.12-intel-2022a-linux_64bit
srun aimqb.ish -nogui -nproc=5 molecule.wfn
Where:
-nproc: number of processes to use.-nogui: to run the program in no graphics mode