Editing Cesca (section)

==HOWTOs==

'''How to convert a file.chk into file.fchk'''

To do this you have to be in your directory in /cescascratch/ and check in which machine the job has been computed (hint: take a look at the end of the file) then connect to this particular machine (cadi...) and you have to write the following: 

  module avail
  module load gaussian/g03c2 
  formchk file.chk file.fchk

The file.fchk with the formatted version of the checkpoint file will be available.
This is the file you need for further density plot generation.

'''How to submit a job on Prades nodes'''

The additional line is needed to submit jobs to nodes on prades

 echo '#BSUB -R select[g09a2&&prades] span[hosts=1]' >>$1.cmd

the span[hosts=1] command means that you will wait until processors are free on a single node of prades, not several nodes (also make sure you only send to parallel 4 or 8 queues as there are only 8 cores on the prades nodes)