Critic2

Overview

Critic2 is a program for the analysis of quantum mechanical calculation results in molecules and periodic solids.

Restrictions on use

Critic2 is distributed under the GNU/GPL v3 license.
Please visit https://aoterodelaroza.github.io/critic2/ to see Citation and Copyright details.

Set up procedure

To use Critic2 load the following modulefile:

module load apps/gcc/critic2/1.2

The above modulefile will automatically load additional appropriate modulefiles.

Running the application

Please do not run Critic2 on the login node. You must submit all work to batch.

Serial job

An example serial batch submission script that will read a file named cubicBN.cri and produce cubicBN.cro in the current directory:

#!/bin/bash --login
#$ -cwd
export OMP_NUM_THREADS=1

module load apps/gcc/critic2/1.2

critic2 < cubicBN.cri > cubicBN.cro

Submit with the command: qsub scriptname where scriptname is the name of your jobscript.

Parallel job

Single node multi-threaded parallel job

An example parallel batch submission script that will read a file named cubicBN.cri and produce cubicBN.cro in the current directory:

#!/bin/bash --login
#$ -cwd
#$ -pe smp.pe 8                   # Use 8 cores on a single node. Range 2-32
export OMP_NUM_THREADS=$NSLOTS

module load apps/gcc/critic2/1.2

critic2 < cubicBN.cri > cubicBN.cro

Submit with the command qsub scriptname where scriptname is the name of your jobscript.

Further info

• Critic2 web pages

Updates

None at this time.