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. (Summary from the program web page.)

The official web page: http://aim.tkgristmill.com/

Licensed to:

• NCBR/CEITEC MU users must be in the compchem or ncbr unix group

Notes:

The package supports sequential as well as parallel execution (see manual for details, especially CLI options -nproc and -naat). The parallel execution is limited within a single computational node.

Typical usage: (GUI mode)

$ module add aimall
$ aimstudio.ish

Typical usage: (CLI mode)

Example script

#!/usr/bin/env infinity-env

# add module -------------------------------------
module add aimall

# get number of CPUs from Infinity environment ---
# or use 1 CPU if run interactively
NCPUS=${INF_NCPUS:-1}
echo "NCPUS: $NCPUS"

# run the analysis -------------------------------
aimqb.ish -nproc=$NCPUS -naat=$NCPUS -nogui [+plus all other options] input.wfx

Job submission as a single CPU job

$ psubmit normal test_me          # aimall execution on 1 CPU

Job submission as a parallel job

$ psubmit normal test_me 8        # aimall execution on 8 CPUs