Execute qesp_6.3.0 or qesp_6.4.0 qesp_6.4.1 or qesp_6.4.1_gnu on the 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. 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