wiki.chpc.ac.za

Please also see P4vasp for postprocessing etc.

http://wiki.chpc.ac.za/howto:p4vasp

NOTE: The CHPC does NOT hold a license for VASP and the software is only accessible to those who have a valid license of their own.

You need to ensure that the relevant VASP files are in the directory were you wish to submit your job from. Run qvasp_5.3 or qvasp_5.4.1 (and press <TAB> key to see available options) for example in order to generate a PBS script and submit a job to the cluster. Examples of the script are provided below:

Please note,first include this module - even better if your add this line to your .bashrc

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