On 12/4/13 5:24 AM, a...@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


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

jalem...@outerbanks.umaryland.edu | (410) 706-7441

Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

Reply via email to