[gmx-users] Interaction energy..

Justin Lemkul jalemkul at vt.edu
Mon Oct 8 13:17:12 CEST 2012

On 10/8/12 7:09 AM, rama david wrote:
> Hi justin,
> g_enemat -f ener.edr -groups groups.dat -coul -nolj
> 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)

At this point, I honestly have no idea why it's not working.  If you want me to 
try to debug the issue a bit, you can send me the .edr file (off-list) if it can 
be sent via email.  If it is too large of a file, use eneconv to cut down some 



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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