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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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