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tutorial for setting up typical Turbomole jobs is available in the Wiki.

Submitting jobs

Turbomole jobs can be submitted to the queue with the following command:

jsub tm <jobname> <TURBOMOLE-command>

For example, submitting a job entitled methane_b3lyp_opt:

jsub tm methane_b3lyp_opt jobex

Parallel jobs

Turbomole has several modes for running in parallel. jsub tries automatically to use reasonable parallel settings, but often user intervention is required. Please ask Antti for more details.

Here is a simple example for submitting an SMP/MPI parallel RI-BP86 structural optimization (TM 7.2 onwards):

jsub -np 12 -smp tm nano100_ri_bp86_opt jobex -ri

Without the -smp switch, jsub would run the "classical" MPI binaries, which do not have all the latest features of ridft

Structure optimization of an excited state:

jsub -np 12 -smp tm M_complex_t1_opt jobex -ri -ex

This choice would use the SMP (TM_PAR_FORK) version of ridft and egrad.

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