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howto:dlpoly

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howto:dlpoly [2015/12/09 15:08]
kgovender 		howto:dlpoly [2024/08/12 13:30] (current)
alopis
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-====Easy DLPOLY_2.2 PBS creation and submission==== +====DLPOLY job submission==== 
-Execute **qdlpoly_2.2** on login node and follow the prompts. +There are different versions of DLPOLY currently installed on our system.  
-This script handles PBS setup and submission. +These include DLPOLY 1.9 (also known as DLPOLY classic), DLPOLY 4.07 and DLPOLY 4.08. 
-Sets up the mpi environment variables allowing you to run over multiple processors and nodes.+As such there are different scripts available on the login node for PBS job creation and submission. 
 +To run any or these scripts execute **qdlpoly_1.9**, **qdlpoly_2.20**, **qdlpoly_3.09**, **qdlpoly_4.07** or **qdlpoly_4.08** in the directory that has your input files for your job.
 Please ensure CONFIG, CONTROL and FIELD files are located in submission directory or no PBS will be generated. Please ensure CONFIG, CONTROL and FIELD files are located in submission directory or no PBS will be generated.
 +
 +**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:
 +
 +  module load chpc/easy_scripts
 +
 +
 +Examples of input required for these scripts are provided below.
  
                     EXAMPLE1                     EXAMPLE1
 +  Enter project name/shortname
 +  CHEM0100
   Enter job name   Enter job name
   test   test
   Enter number of nodes on which to run job   Enter number of nodes on which to run job
   1   1
-  Enter number of processors per node 
-  12 
   Enter total walltime (hour:minute)   Enter total walltime (hour:minute)
   2:00   2:00
-  Enter name of queue on which to run job +  Enter email address 
-  workq+  testing@gmail.com
   Generated pbs file for test   Generated pbs file for test
   Do you wish to submit job to cluster (y/n)   Do you wish to submit job to cluster (y/n)
   y   y
 +
      
     EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]     EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
-  Enter input file (with .inp extension)+  Enter project name/shortname 
 +  CHEM0100 
 +  Enter job name
   test   test
   Enter number of nodes on which to run job   Enter number of nodes on which to run job
-   
-  Enter number of processors per node 
      
   Enter total walltime (hour:minute)   Enter total walltime (hour:minute)
      
-  Enter name of queue on which to run job +  Enter email address 
-  +  testing@gmail.com
   Generated pbs file for test   Generated pbs file for test
   Do you wish to submit job to cluster (y/n)   Do you wish to submit job to cluster (y/n)
   y   y
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