Interactive

• Load the NWChem module
  module load nwchem

• Launch the NWChem executable
  nwchem input_file > output_file

  
  
  

LoadLeveler

• Sample LoadLeveler Script (1 processor job / 1 hour / 100 mb)

  #!/bin/csh -x
  # @ output           =    test.out
  # @ error            =    test.err
  # @ resources = ConsumableMemory(100)
  # @ wall_clock_limit =    1:00:00
  # @ queue
  #
  
    cd /homes/sp11/pfast/work/nwchem
    module add nwchem
  
    nwchem test
  
  

• Sample LoadLeveler Script (6 processor job / 1 hour / 600 mb total, memory is on a per processor basis)

  #!/bin/csh -x
  # @ job_type         =    parallel
  # @ output           =    test.out2
  # @ error            =    test.err
  # @ network.MPI = css0,shared,US
  # @ node = 6
  # @ total_tasks = 6
  # @ node_usage = shared
  # @ resources = ConsumableMemory(100)
  # @ wall_clock_limit =    1:00:00
  # @ queue
  #
  
  cd /homes/sp11/pfast/work/nwchem
  module add nwchem
  
  nwchem test
  

  Note: You will need to modify the output, error, and input filenames, the initial directory, the wall clock limit, and the number of processors. The number of total_tasks and the number of nodes should be equal.

 

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