NWChem computes the properties of molecular and periodic systems using quantum mechanical descriptions of the electronic wavefunction or density. NWChem also performs classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. Developed at Pacific Northwest National Laboratory, NWChem has been designed to provide maximum efficiency on large parallel computing resources.

Installed on blacklight.


To use NWChem, prepare a job script to:

  1. Set up the module command.
  2. Load the nwchem module:
    module load nwchem
  3. Invoke NWChem with a command similar to:
    mpirun -np $PBS_NCPUS  nwchem inputfile > outputfile
    Here, NWChem output is redirected to outputfile. Otherwise, it will appear in the output log for the job.

Submit your job script with the qsub command.

Last Updated on Monday, 24 June 2013 12:32  

More on NWChem

Sample Jobs


The User's Manual, release notes, tutorials and other documentation are available at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html.

User Information

PSC Passwords

Connect to PSC systems:

PSC Policies

For technical questions:
Call the PSC hotline: 412-268-6350 / 800-221-1641 or mail to remarks@psc.edu.

Other services PSC provides:

Advanced Networking: High-speed network design, testing and tuning

3ROX: High-speed network access

Biomedical Applications: Computational biomedical research and training