NWChem

NWChem

NWChem provides many methods to compute the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wave function or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. NWChem development has been devoted to providing maximum efficiency on massively parallel processors.

Slurm Script

#!/bin/bash
#SBATCH --job-name=nwchem-test
#SBATCH -o nwchem_job.o%j.out
#SBATCH -e nwchem_job.o%j.err
#SBATCH -p CUIQue # Queue name
#SBATCH --nodes=2
#SBATCH --ntasks=8

#SBATCH --time=00:02:00
ulimit -l unlimited 
module load nwchem/7.0.2
mpirun nwchem n2.nw

Our example nw file “n2.nw” is given below.

The code n2.nw

title "Nitrogen cc-pvdz SCF geometry optimization"
geometry 
n 0 0 0
n 0 0 1.08
end
basis
n library cc-pvdz
end
task scf optimize11111

Submit the job to the scheduler as

sbatch nwchem_submit.slurm

For managing your “job” , refer to this guide.

For more on nwchem, refer to their official documentation
https://www.nwchem-sw.org/