15. Running Gaussian on Storage and Dominion1

1. First you will need to set up your environment such that it knows about the batch system.
   1. For Storage and Dominion1 edit your .profile (ksh and bash users) and add to your path the location of qsub (needed by toq):

          export PATH=$PATH:/usr/local/sge_5.3p6/bin/glinux

   2. Also, in your .profile put the location of SGE via

          export SGE_ROOT=/usr/local/sge_5.3p6

   3. To make these changes take effect type

          . .profile

   
   
2. You will need to get a copy of the RunGauss script:
   
   
   1. For Storage copy the RunGauss script from /usr/local/bin to you own file space (your own bin directory would be an ideal place for it!). Use this version in your own filestore for all calculations.
      
      
   2. For Dominion1 copy the RunGaussDom from /usr/local/bin to your own filestore (i.e. ~/bin/RunGaussDom). Use this version to run jobs.
      
      
   3. Use the -g03 option of RunGauss (i.e. ~/bin/RunGauss -g03 -i job.com -o job.out or RunGaussDom -g03 -i input.com -o output.out).
   
   
3. Use the toq script to submit jobs:
   
   
   1. An example of the use of the toq script is

          /usr/local/bin/toq -nodes 1 -procs 2 -q any_std -lt 96:0:0 -r jobname runscript

      Needless to say jobname is your name for the job and runscript is your script that has the Rungauss (or RunGaussDom) command in it. Note runscript should be executable (i.e. to make executable do: chmod a+x runscript). any_std is the queue the job will run in (it has a time limit of 96:0:0 hours, hence -lt 96:0:0). Note that most jobs will only need to use this queue, however, there is a bigmem queue on Storage which has a time limit of 120:0:0 hours and a larger memory size (hence the name).