Editing Tmole.sub HowTo (section)

== HowTo:- modify the script ==

In the tmole.sub script there are 3 key lines where you define exactly which queue and how many processors you want the job to have...

'''1.)''' In the SGE parallel environment setup

 #$ -pe cq4m4_mpi 8

Defines the version of MPI for the queue that you are using followed by the number of processors you want SGE to give you... the options for the mpi-versions are...

 cq4m4_mpi    (as shown above, the P4-quad-core nodes with 4GB ram)
 mpi          (the Xeon-quad-cores with 8GB of ram)
 FG_c8m24_mpi (the new octa-core nodes with 24GB ram)

'''2.)''' In the SGE queue setup line

 #$ -masterq cq4m4.q

Defines precicely which queue is being asked for... the options for the queues are...

 cq4m4.q    (as shown above, the P4-quad-core nodes with 4GB ram)
 kimik2.q   (the Xeon-quad-cores with 8GB of ram)
 FG_c8m24.q (the new octa-core nodes with 24GB ram)

If you ask for the kimik2.q queue here, you must ask for "mpi" in the parallel environment line (1.), or the job will not work.

'''3.)''' In the Turbomole environment setup...

 export PARNODES=8

Defines the number of processors that Turbomole expects to use. It lets the queue system define where it goes and how the processes are to be split over the nodes. The number of processors you ask for here must be the same as in (1.), above, i.e. 8 in this case.


Generally, ask for multiples of 4 processors for the quad-core machines, and multiples of 8 for the octa-core machines.