[gmx-users] Interaction energy..

[rama david]

Hi justin,
I correct command as follow and
 g_enemat -f ener.edr -groups groups.dat -coul -lj

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 9 elements
Last energy frame read 50000 time 10000.000
Will build energy half-matrix of 2 groups, 9 elements, over 50001 frames
Segmentation fault (core dumped)


On Mon, Oct 8, 2012 at 3:22 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 10/8/12 5:40 AM, rama david wrote:
>
>> 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  ???
>>
>>
> I told you to add the -coul flag, not -nocoul.  With the above command,
> you're explicitly telling g_enemat to not do anything useful.
>
>
> -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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