[gmx-users] out of disk space error

Justin Lemkul jalemkul at vt.edu
Wed Dec 4 14:18:08 CET 2013

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 A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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