[gmx-users] queue up simulations
Mark.Abraham at anu.edu.au
Fri Oct 26 08:26:14 CEST 2007
sarbani chattopadhyay wrote:
> I want to know is there any way to 'queue up mdrun jobs' so that
> once one job is
> finished, the next starts automaticaly?
The same way you might any other command :-) This question is not
strictly a GROMACS one... However if your queuing system requires you to
write a shell script, then it is easy to have as your last command
which will achieve serial resubmission. Note that you will eventually
have to kill a job by hand to stop this, so you might like to consider
some fancier logic, like testing for the existence of a file named
"continue". See the manual for your shell for info here. Also you should
test for successful completion of the previous job before resubmitting
another one, otherwise you'll annoy your admin people in no time flat.
Infinite loops are good for that!
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