NWChem provides computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
NWChem software can handle:

  • Biomolecules, nanostructures, and solid-state 
  • From quantum to classical, and all combinations
  • Ground and excited-states
  • Gaussian basis functions or plane-waves
  • Scaling from one to thousands of processors
  • Properties and relativistic effects

More information: http://www.nwchem-sw.org 

Using NWChem on Setonix

NWChem is compiled for GNU programming environment on Setonix.

To use NWChem load an appropriate module:

$ module load nwchem/7.0.2

Here is an example Slurm batch script:

Listing 1. Example Slurm batch script to run NWChem
#!/bin/bash --login
#SBATCH --nodes=2
#SBATCH --ntasks=256
#SBATCH --exclusive
#SBATCH --time=01:00:00
#SBATCH --account=[your-project]
#SBATCH --export=NONE    
#SBATCH --cpus-per-task=1

module load nwchem/7.0.2

srun -n 256 -N 2 -c 1 nwchem > nwchem.output 2>&1
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