[gmx-users] out of disk space error

[Justin Lemkul]

On 12/4/13 5:24 AM, amin at imtech.res.in wrote:
>
>
> I think so. You are outputting the information too often i.e every 0.2
> ps i.e. 5000 times per ns. See this thread
>
> http://comments.gmane.org/gmane.science.biology.gromacs.user/32721
>

It is unlikely that a few hundred ps of NVT would fill up someone's disk if it 
has several hundred GB available, but it can't hurt to reduce the output a bit. 
  Frequent writing could be taxing the filesystem unnecessarily.

It is also important to keep in mind that some desktop computers simply cannot 
handle a simulation that would be best run on a cluster with high-performance I/O.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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