Execute qcp2k_2.6.2 or qcp2k_3.0 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. Examples of script execution are provided below.
EXAMPLE1 Enter project name/shortname CHEM0100 Enter input file (with .inp extension) test.inp 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 .inp extension) test.inp 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