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howto:orca

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_3.0.3 on login node and follow the prompts. 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.

                  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
/var/www/wiki/data/pages/howto/orca.txt · Last modified: 2018/07/16 11:22 by alopis