[gmx-users] shorten the .job output

David van der Spoel spoel at xray.bmc.uu.se
Thu Jan 12 16:46:14 CET 2006

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

> Mark
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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://xray.bmc.uu.se/~spoel

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