[gmx-users] Re: error with g_dist

Justin Lemkul jalemkul at vt.edu
Tue Aug 27 01:43:25 CEST 2013

On 8/26/13 6:03 PM, chinnu657 wrote:
> Mine still gives me the same error. I don't quite understand why since it's
> giving u the right output. Im using the same version as you too.

My guess would be that your installation is buggy, usually the fault of a 
bad/outdated compiler.  Without significantly more detail about how your 
software was compiled and installed, it's simply conjecture, but a probable 
cause.  You could also try installing version 4.6.3, but I doubt the problem 
lies in Gromacs and rather the compilers, libraries, etc. available on your system.

> If you do not mind, could you give me the .xvg file? So that I can use it as
> a result. Simultaneously, I'll see what I can do to solve the problem with
> your help?

I would be far more concerned with the fact that your Gromacs installation 
produces spurious error messages - who knows what else might be wrong?  Me 
providing you with a single number, which is not necessarily representative of 
any ensemble, does you no good.  I'm also not comfortable with providing someone 
with a data file so they can use it for a "submission" (as you called it 
earlier), which seems to imply some sort of assignment, given that it appears 
you are working through one of my tutorials.



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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