[gmx-users] Interaction energy..

[rama david]

Hi justin,
As per your advice,

 g_enemat -f ener.edr -groups groups.dat -nocoul -nolj


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 0 elements
Last energy frame read 50000 time 10000.000
Will build energy half-matrix of 2 groups, 0 elements, over 50001 frames
Segmentation fault (core dumped)

What is the reason  ???

thank you in advance.


With best wishes and regards
Rama david.






On Sat, Oct 6, 2012 at 6:47 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
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