wiki.chpc.ac.za

There are different versions of DLPOLY currently installed on our system. These include DLPOLY 1.9 (also known as DLPOLY classic), DLPOLY 4.07 and DLPOLY 4.08. 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
Enter project name/shortname
CHEM0100
Enter job name
test
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 job name
test
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