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howto:nwchem [2016/05/11 13:03] (current)
kgovender created
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 +====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