NWChem

Details on the NWChem package. How to access, compile and run the program.

Useful Links

Licensing

NWChem is open source software.

Access

As it is open source software, the NWChem source and binaries are available to all users.

Running

To run NWChem you need to add the correct module to your environment. You load the default NWChem module with:

module add nwchem

This will give you access to the NWChem executable as nwchem and set up the correct paths to the basis set libraries.

Example Job Submission Script

An example NWChem job submission script is shown below.

#!/bin/bash --login
#PBS -N nwchem_job

# Select 128 nodes (maximum of 3072 cores)
#PBS -l select=128

#PBS -l walltime=00:05:00

# Replace this with your budget code
#PBS -A budget

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

# Load the nwchem module 
module add nwchem

# Run NWChem using the input my_file.nw
aprun -n 3072 nwchem my_file > my_file.out

Compilation