[gmx-users] Interaction energy..

Justin Lemkul jalemkul at vt.edu
Sat Oct 6 15:17:06 CEST 2012

On 10/6/12 6:26 AM, rama david wrote:
> Hi justin,
> I tried as per your suggestion.
> command line
> g_enemat -f ener.edr -groups groups.dat -temp 310  -nolj -free
> the out put is like ,
> Opened ener.edr as single precision energy file
> Will read groupnames from inputfile
> Read 2 groups
> group 0WARNING! could not find group (null):energy-energy (0,0)in energy
> file
> WARNING! could not find group (null):energy-extra34 (0,1)in energy file
> group 1WARNING! could not find group (null):extra34-extra34 (1,1)in energy
> file
> Will select half-matrix of energies with 3 elements
> Last energy frame read 50000 time 10000.000
> Will build energy half-matrix of 2 groups, 3 elements, over 50001 frames
> Segmentation fault (core dumped)
> why program not work ?? Is it  bug??? or Am I doing any stupid mistake???

It might be a bug, but I'm not sure yet.  Please run the command without the 
-free option (and thus without -temp) to further reduce complexity.  Then 
manually add the -coul flag.  It should be set by default, but at this point the 
screen output seems to indicate that no energy terms are being detected.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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