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howto:gaussian [2018/06/28 14:12]
alopis
howto:gaussian [2021/05/19 11:06] (current)
kgovender
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 ====== Gaussian at CHPC ====== ====== Gaussian at CHPC ======
  
-Gaussian can be run over single nodes or more than one node (see examples below), with an example ​input file below these. ​+This license can only be used by CHPC registered users, which are associated with either **South African** or **SKA partner** higher education institutions 
 + 
 +Gaussian can be run over or 2 nodes (see example below
  
 ====Easy Gaussian09 and Gaussian16 PBS creation and submission==== ====Easy Gaussian09 and Gaussian16 PBS creation and submission====
-Execute **qg09_D01** or **qg09_E01** or **qg16_A03**+Execute **qg09_E01** or **qg16_A03** or **qg16_B01** or **qg16_C01**
  
 This script handles PBS setup and submission. This script handles PBS setup and submission.
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   Do you wish to submit job to cluster (y/n)   Do you wish to submit job to cluster (y/n)
   y   y
-  ​ 
-====Easy Gaussian16 PBS creation and submission==== 
-Execute **qg16_A03** or **qg16_B01** 
-This script handles PBS setup and submission. 
-Also takes care of jobs running over more than one node with LINDA and does cleanup of temporary GAU files when job is completed/​killed. Examples of these scripts are provided below. 
  
-              EXAMPLE1 
-  Enter project name/​shortname 
-  CHEM0100 
-  Enter input file (with .com or .gjf extension) 
-  test.gjf 
-  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 .com or .gjf extension) 
-  test.gjf 
-  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/attic/howto/gaussian.1530187963.txt.gz · Last modified: 2018/06/28 14:12 by alopis