wiki.chpc.ac.za

Execute qesp_gcc or qesp_intel on login node and follow the prompts. 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.

                 
                 EXAMPLE1
Enter input file (with .in extension)
test.in
Enter number of nodes on which to run job
1
Enter number of processors per node
12
Enter total walltime (hour:minute:second)
2:00:00
Enter name of queue on which to run job
workq
Is this a pw (Plane wave) or cp (Car–Parrinello) simulation?
pw
Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y

  EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
Enter input file (with .in extension)
test.in
Enter number of nodes on which to run job

Enter number of processors per node

Enter total walltime (hour:minute:second)

Enter name of queue on which to run job

Is this a pw (Plane wave) or cp (Car–Parrinello) simulation?

Generated pbs file for test
Do you wish to submit job to cluster (y/n)
y