Author Topic: queuing systems  (Read 10283 times)


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queuing systems
« on: May 07, 2008, 04:59:55 PM »

is there a possiblity to interface TmoleX with a queuing system (e.g. PBS), so that users can directly from the GUI submit a calculation to the queue?

Thanks in advance.


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Re: queuing systems
« Reply #1 on: May 13, 2008, 03:03:22 PM »

with the current version of TmoleX this is not possible. It could, in principle, be done by replacing the Turbomole binaries by scripts that submit the jobs to a queue automatically. But this implies some knowledge about Turbomole and Unix, and TmoleX would get problems reading the results, since it assumes that if the jobs, that has been started, returns, the calculation did either finish or crash. Submitting to a queuing system would be neither nor, so TmoleX would consider the job as crashed.

An easier way would be to prepare the input with TmoleX, save the input files to a directory (use 'save project' in the file menu and ignore the fact that in the current TmoleX version you are being asked twice for a directory), and submit a Turbomole job to the queuing system from the command line.

We will try to implement more possibilities to submit jobs on a non-local system with TmoleX 2.