How to send Turbomole

send_turbo

To launch turbomole calculations to the queue system send_turbo is available. Executing it, send_turbo without arguments the syntax of the command and examples are shown:

send_turbo "EXEC and Options" JOBNAME TIME[or QUEUE] PROCS[property]  MEM [``Other queue options'' ]

  • EXEC: Name of the Turbomole program you wnat to use.
  • JOBNAME: Name of the Turbomole control file (usually control).
  • PROCS: is the number of processors (you can not include the node type).
  • TIME[or QUEUE]: the walltime (in hh:mm:ss format) or the queue name.
  • MEM: memory in  GB (without the unit).
  • [“Other queue options”]  see examples below.

Examples

To run Turbomole (jobex) with the control input file in 8 cores and 1 GB of RAM execute:

send_turbo jobex control 04:00:00 8 1

To run Turbomole (jobex -ri) with the control input file in 16 cores, 8 GB of RAM and after 1234 job has finished execute:

send_turbo jobex -ri control 192:00:00 16 8 ``-W depend=afterany:1234''
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