[gmx-users] A few general questions on Gromacs

David van der Spoel spoel at xray.bmc.uu.se
Wed Jun 27 19:24:01 CEST 2007

Martin Höfling wrote:
> Am Dienstag, 26. Juni 2007 schrieb Corina Stratan:
>> I would like to thank you and David for the answers. By "multiple
>> programs", I meant batch scripts that contain other
> Oh yes, we have runtime limitation of 144h on serial and 24 or 48h on the 
> large machines. I had to setup  several runs over 2 month or so.
> So the submitted script was basically calling a python script, calling the 
> necessary tools to check output, and run the next step. This can be 
> cumbersome, if it comes to errorhandling (hardware failures etc.)
actually most queueing systems have support for chaining jobs, but if 
your hardware fails you're out of luck of course.

> Best
> 	Martin
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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