[gmx-users] shorten the .job output

[David van der Spoel]

herbst at fhi-berlin.mpg.de wrote:
>>Mark Abraham wrote:
>>
>>>herbst at fhi-berlin.mpg.de wrote:
>>>
>>>
>>>>Hi all,
>>>>
>>>>I am doing MD simulations with a length of 500 ns and I am getting a
>>>>.job
>>>>file with a size of ca. 1 GB for every simulation. I would like to
>>>>change
>>>>the output, so that the .job file is updated only every tenth timestep
>>>>and
>>>>it does not take up so much memory anymore.
>>>>How can I do this ?
>>>
>>>
>>>I'm not sure what a .job file is. However, if you read the gromacs
>>>manual, the cunningly-titled section "7.3.7 Output control" will point
>>>you in the right direction for changing the frequency of a variety of
>>>outputs.
>>
>>You probably want to skip the -v option to mdrun
> 
> 
> But that would produce no .job file at all, wouldn´t it ? Can I do nothing
> to just lower the output frequency ?

-stepout 1000
try mdrun -hidden to see all the options

> 
> 
>>>Mark
>>>_______________________________________________
>>>gmx-users mailing list
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>>
>>
>>--
>>David.
>>________________________________________________________________________
>>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://xray.bmc.uu.se/~spoel
>>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>>_______________________________________________
>>gmx-users mailing list
>>gmx-users at gromacs.org
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>>
> 
> 
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-- 
David.
________________________________________________________________________
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://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++