wiki.chpc.ac.za

This page is read only. You can view the source, but not change it. Ask your administrator if you think this is wrong.

**ORCA** is available on Lengau, but we require users to be **licensed/registered** with the developers. Once we have proof of this, the user can be added to the orca Linux group on Lengau.



====ORCA job submission====
Execute **//qorca_6.1.0//** on login node and follow the prompts (we should also have **qorca_4.2.0**  **qorca_5.0.1  qorca_5.0.3**).
This script handles PBS setup and submission.
Sets up the mpi environment variables allowing you to run over multiple processors and nodes.
Examples of script execution are provided below.

**Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the Easy Scripts should be visible and available (**//qorca_//** with TAB key completion to see available orca scripts):

  module load chpc/easy_scripts

                    EXAMPLE1
  Enter project name/shortname
  CHEM0100
  Enter input file (with .inp extension)
  test.inp
  Enter number of nodes on which to run job
  1
  Enter total walltime (hour:minute)
  2:00
  Enter email address
  testing@gmail.com
  Generated pbs file for test
  Do you wish to submit job to cluster (y/n)
  y
  
  

    EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
  Enter project name/shortname
  CHEM0100
  Enter input file (with .inp extension)
  test.inp
  Enter number of nodes on which to run job
  
  Enter total walltime (hour:minute)
  
  Enter email address
  testing@gmail.com
  Generated pbs file for test
  Do you wish to submit job to cluster (y/n)
  y

wiki.chpc.ac.za

User Tools

Site Tools

Page Tools