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howto:nwchem

NWCHEM job submission

Execute qnwchem_6.6 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 .nw extension)
test.nw
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 .nw extension)
test.nw
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
/var/www/wiki/data/pages/howto/nwchem.txt · Last modified: 2016/05/11 13:03 by kgovender