Tmole.sub HowTo

Go back to TURBOMOLE

Basic Turbomole operation

Turbomole runs using MPI, and so can be run in parallel over several nodes, depending on how what you ask for.

In the tmole.sub script there are 3 key lines where you define exactly what and where you want the job to be...

1.) In the SGE environment setup... 2 lines

#$ -pe cq4m4_mpi 8

Defines both the version of MPI for the queue that you are using... namely cq4m4 (p4-quad-core with 4GB ram), and the number of processes that you will be given by SGE (here 8)

#$ -masterq cq4m4.q

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

cq4m4.q (as shown above)

kimik2.q (the Xeon-quad cores with 8GB of ram)

FG_c8m24.q (the new octa-core nodes with 24GB ram)

The queue you ask for must be the same in each of the above lines, or the job will not work.

2.) 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 the first line, above.

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

Hopefully, a version of qs will be available soon to do all this automatically :)