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Adding NWChem application in to the gateway

Adding NWChem application in to the gateway

For more related information refer: Airavata-Docs

Example of running NWChem from command line

On comet:

export NWCHEM_BASIS_LIBRARY=/opt/nwchem/data/libraries/
module load nwchem
cd /oasis/scratch/comet/some/work/directory
mpiexec /opt/nwchem/bin/nwchem water.nw


Introduce the application

  1. Login to the demo gateway portal.
  2. In App Catalog → Module add;
    1. Application Module Name: NWChem
    2. DescriptionAb initio computational chemistry software package

      Image I - Application Module Interface

Define required inputs, expected outputs and their properties

  1. In App Catalog → Interface add;
    1. Application NameNWChem
    2. Application DescriptionAb initio computational chemistry software package
    3. Application Modules: NWChem
    4. Enable Archiving Working Directory: False
    5. Enable Optional File Inputs: False

      Image II - Application Interface Header
  2. To add needed inputs
    1. Click 'Add Application Input'
    2. Add 'App Input Fileds'
      1. Type: URI
      2. Standard Input: False
      3. Is Read Only: False
      4. Input Order:1
      5. Data is Staged?: False
  3. Add expected outputs
    1. Click 'Add Application Output'
    2. Add first 'App Output Fields'
      1. Name: NWChem-Standard-Error
      2. Application Argument:
      3. Data Movement: False
      4. Is the Output required?: True
      5. Required on command line?: False
    3. Add second 'App Output Fields' 
      1. Name: NWChem-Standard-Out
      2. Application Argument:
      3. Data Movement: False
      4. Is the Output required?: True
      5. Required on command line?: False

        Image IV - Application Output

Properties to run NWChem on stampede2.tacc.xsede.org

  1. In App Catalog → Deployment;
    1. Click 'Create a new Application Deployment'
      1. Application Module: NWChem
      2. Application Compute Host: stampede2.tacc.xsede.org
      3. Application Executable Path: nwchem
      4. Application Parallelism Type: MPI
      5. Application Deployment Description: Version 6.6
      6. Module Load Commands: module load nwchem
      7. Default Node Count: 1
      8. Default CPU Count: 48
      9. Default Queue Name: normal
      10. Create

        Image V - Application Deploymnet for Stampede2

Properties to run NWChem on comet.sdsc.edu

  1. In App Catalog → Deployment;
    1. Click 'Create a new Application Deployment'
      1. Application Module: NWChem
      2. Application Compute Host: comet.sdsc.edu 
      3. Application Executable Path: /opt/nwchem/bin/nwchem
      4. Application Parallelism Type: MPI
      5. Module Load Commands:
        1. export NWCHEM_BASIS_LIBRARY=/opt/nwchem/data/libraries/
        2. module load nwchem
      6. Default Node Count: 0
      7. Default CPU Count: 0
      8. Default Queue Name: compute
      9. Create

        Image VI - Application Deploymnet for
        Comet

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