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. Description: Ab 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 Name: NWChem
   2. Application Description: Ab 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. Name: Water-Molecule-Input
      2. Value:
      3. Type: URI
      4. Application Argument:
      5. Standard Input: False
      6. Is Read Only: False
      7. User Friendly Description:
      8. Input Order:1
      9. Data is Staged?: False
      10. Is the Input required?: True
      11. Required on command line?: True
          
          Image III - Application Input 
3. Add expected outputs
   1. Click 'Add Application Output'
   2. Add first 'App Output Fields'
      1. Name: NWChem-Standard-Error
      2. Value: 
      3. Type: STDERR
      4. Application Argument:
      5. Data Movement: False
      6. Is the Output required?: True
      7. Required on command line?: False
   3. Add second 'App Output Fields' 
      1. Name: NWChem-Standard-Out
      2. Value: 
      3. Type: STDOUT
      4. Application Argument:
      5. Data Movement: False
      6. Is the Output required?: True
      7. 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