NWChem

NWChem is a highly efficient portable massively parallel processor (MPP) computational chemistry package that was developed by the High Performance Computational Chemistry Group from the Environmental Molecular Science Laboratory (EMSL) at Pacific Northwest National Laboratory. NWChem has broad capabilities, from classical mechanics to quantum mechanics. Users can obtain information on the use and functionality of this package at the NWChem website http://www.emsl.pnl.gov/docs/nwchem/nwchem.html where there are manuals for users and developers as well as a tutorial on the program. Please direct any questions/problems with the use of the package on the CHPC systems to Anita Orendt at anita.orendt@utah.edu. There are also a number of sample input files that you can use to study the structure of the input files located in: /uufs/chpc.utah.edu/sys/nwchem/QA/tests.

For other clusters, we have cluster specific builds:

  • Cluster: ember
  • Version: 6.3
  • Location: /uufs/ember.arches/sys/pkg/nwchem/nwchem-6.3/bin/LINUX64
  • Cluster: kingspeak
  • Version: 6.3
  • Location: /uufs/kingspeak.peaks/sys/pkg/nwchem/nwchem-6.3/bin/LINUX64
  • Cluster: ash
  • Version: 6.3
  • Location: /uufs/ash.peaks/sys/pkg/nwchem/nwchem-6.3/bin/LINUX64
  • Cluster: Lonepeak
  • Version: 6.3
  • Location: /uufs/chpc.utah.edu/sys/pkg/nwchem/nwchem-6.3/bin/LINUX64

 The lonepeak version is built with mpich2, whereas the others are built using mvapich2.

To Use:

  • In the input file, *.nw, you will need to add several lines near the beginning to tell NWChem where to put files it thinks are scratch files and where to put files that it thinks are permanent files. The format of these specifications are:

    scratch_dir /scratch/kingspeak/serial/u0028729/nwchem
    permanent_dir /uufs/chpc.utah.edu/common/home/u0028729/nwchem/test/6.3/kp

In addition, you may want to add a memory specification, as the defaults were not established for our computer systems. The program defaults are total memory of 64MB for a Linux system. The format of this specification is:

  • memory 128 MB

Example PBS scripts can be found in /uufs/{chpc.utah.edu,ash.peaks,ember.arches,kingspeak.peaks}/sys/pkg/nwchem/etc.

These scripts are set up to run either serial or parallel jobs; you will have to change $SCRDIR, $WORKDIR, and $FILENAME to the appropriate values.