Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
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NWCHEM

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.

Usage

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.