Procedure Information for wsNQS.tcl:

  1. writeNQSjob
  2. submitNQSjob
  3. parseQstatInfo
  4. checkLimits
  5. submitG94Job
  6. checkG94Proc


    Procedure: writeNQSjob

    Procedure to write out an NQS job file


    Procedure Data

    • Name: writeNQSjob
    • Parent Namespace: webSubmit::nqs
    • Arglist: fid
    • Return: None


    Argument definitions:

    • fid : File descriptor for job control file


    Procedure: submitNQSjob

    Procedure to submit an NQS job


    Procedure Data

    • Name: submitNQSjob
    • Parent Namespace: webSubmit::nqs
    • Arglist: remHost remHome remUser


    Argument definitions:

    • remHost : UNDEFINED
    • remHome : UNDEFINED
    • remUser : UNDEFINED


    Procedure: parseQstatInfo

    Procedure to parse and store the output from qstat


    Procedure Data

    • Name: parseQstatInfo
    • Parent Namespace: webSubmit::nqs
    • Arglist: infoList flag
    • Return: None


    Argument definitions:

    • infoList : Data from qstat to be parsed (already split)
    • flag : qstat flag used to generate data


    Procedure: checkLimits

    Procedure to check requested resources against queue limits for a given NQS host. If the request exceeds limits, a warning is raised.


    Procedure Data

    • Name: checkLimits
    • Parent Namespace: webSubmit::nqs
    • Arglist: remHost resource request {units ""}
    • Return: Warning if request exceeds queue limits


    Argument definitions:

    • remHost : NQS Host
    • resource : Resource being requested
    • request : Value of resource being requested
    • units (Optional): Optional units for the request (Default = "")


    Procedure: submitG94Job

    Procedure to write and submit a Gaussian 94 NQS job


    Procedure Data

    • Name: submitG94Job
    • Parent Namespace: webSubmit::nqs
    • Arglist: remDir remHost remUser clobberG94 tmpG94File remG94File
    • Return: None


    Argument definitions:

    • remDir : Remote working directory
    • remHost : NQS host
    • remUser : Remote user
    • clobberG94 : Overwrite flag for G94 file
    • tmpG94File : Name of local Gaussian 94 input file
    • remG94File : Name of remote G94 input file


    Procedure: checkG94Proc

    Procedure to construct a consistent number of processors for a Gaussian input file. Number of processors is checked against current limits and redefines QSUBOPTS(-l,mpp_p) if inconsistent. If the input file is specified as the location for the number of processors, but no specification is given, then the file is left untouched.


    Procedure Data

    • Name: checkG94Proc
    • Parent Namespace: webSubmit::nqs
    • Arglist: remHost g94File
    • Return: None


    Argument definitions:

    • remHost : Host on which calculation performed
    • g94File : Gaussian 94 input file name