wiki.chpc.ac.za

Please see this info regarding quantum_espresso_checkpointing_restarting in order to allow your job to continue if it runs out of walltime or fails.

Execute qesp_6.3.0 or qesp_6.4.0 qesp_6.4.1 qesp_6.4.1_gnu qesp_6.5_gnu or qesp_6.6 on the login node and follow the prompts.

Note, please first include this module load - even better if your add this line to your .bashrc, then the East Scripts should be visible and available:

module load chpc/easy_scripts

This script handles PBS setup and submission. Sets up the mpi environment variables allowing you to run over multiple processors and nodes. Should you wish to run something other than PW or CP simulations generate the script and type n when it comes time to submit. You can then edit the generated script to run which ever Quantum Espresso code you wish to use and then submit your job. Examples of input required to get script to work are provided below.

                 EXAMPLE1
 Enter project name/shortname
 CHEM0100
 Enter input file (with .in extension)
 test.in
 What do you wish to run PW or CP
 PW
 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 .in extension)
 test.in
 What do you wish to run PW or CP
 
 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