Interactive

• Load the NWChem module
  module load nwchem

• Launch the NWChem executable
  nwchem input_file > output_file

  
  
  

PBS

• Sample PBS Script (Only 1 processor jobs are allowed on the Origin)

  #!/bin/csh
  #
  # To submit this script to the queue type:
  #    qsub test.pbs
  #
  #PBS -q r12k
  #PBS -l ncpus=1
  #PBS -l mem=300mb
  #PBS -l walltime=5:00:00
  #PBS -e test.e
  #PBS -o test.o
  #
  
  cd /home/smpa/pfast/work/nwchem
  module add nwchem
  
  nwchem test > test.out
  
  

  Note: You will need to modify the output, error, and input filenames, the initial directory, memory, and the walltime.

 

This information is available in alternative formats upon request by individuals with disabilities. Please send email to alt-format@msi.umn.edu or call 612-624-0528.

HOME | QUESTIONS | FEEDBACK Events | Links | People | Publications | Support | Welcome

URL: http://www.msi.umn.edu /software/nwchem/o2k-ll.html This page last modified on Wednesday, 23-Apr-2008 11:10:08 CDT   Please direct questions or problems to help@msi.umn.edu   Website related questions or problems should be directed to webmaster@msi.umn.edu The Supercomputing Institute does not collect personal information on visitors to our website. For the University of Minnesota policy, see www.privacy.umn.edu.