Skip to content

AIMAll

AIMAll is a package for quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analysis starting from molecular wavefunction data.

Loading the module

module load AIMAll/19.10.12-intel-2022a-linux_64bit

To see all installed versions across clusters, check the software catalog or run module spider AIMAll.

Expand to see all available modules on each cluster
AIMAll/19.10.12-intel-2022a-linux_64bit
AIMAll/17.11.14B AIMAll/19.10.12
AIMAll/17.11.14B AIMAll/19.10.12

Batch job example

aimall.slurm
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=aimall
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=8
#SBATCH --mem=32G
#SBATCH --time=08:00:00
#SBATCH --output=%x.%j.out
#SBATCH --error=%x.%j.err

module load AIMAll/19.10.12-intel-2022a-linux_64bit

aimqb.ish -nogui -nproc=${SLURM_CPUS_PER_TASK} molecule.wfn

AIMAll is a shared-memory program. Use -nproc to match --cpus-per-task and keep --nodes=1.

See also