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howto:dlpoly

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howto:dlpoly [2015/12/09 13:16]
kgovender 		howto:dlpoly [2024/08/12 13:30] (current)
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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. 
 + 
 +**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 +  Enter total walltime (hour:minute) 
-  12 +  2:00 
-  Enter total walltime (hour:minute:second) +  Enter email address 
-  2:00:00 +  testing@gmail.com
-  Enter name of queue on which to run job +
-  workq+
   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:second) +
-   +
-  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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