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--- howto:orca [2018/07/16 11:00]
alopis created
+++ howto:orca [2026/02/26 15:22] (current)
alopis
@@ Line 1: / Line 1: @@
-Orca is available on Lengua, 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** 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.
-qorca_3.0.3
+====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
+
+  Enter total walltime (hour:minute)
+: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

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