[gmx-users] Finishing time donot showing

[Bharath.K. Chakravarthi]

no i did not used -v flag at that command may be thats the mistake
thank u Justin

On Tue, Apr 20, 2010 at 10:54 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Bharath.K wrote:
>
>> I'm using gromacs-3.3.3 and here is the parameter
>>
>> ..
>> ..
>> nstxout             =  500
>> nstvout             =  1000
>> nstfout             =  0
>> nstlist             =  100
>> nstlog              =  100
>> nstenergy           =  10
>> nstxtcout           =  500
>> ..
>> ..
>>
>>  for writing trajectories in .mdp file and what is check point file and
>> -cpi file.cpt ...
>> i did not get u.... :(
>>
>>
> This is why stating your Gromacs version at the outset is useful.
>  Checkpointing was introduced in Gromacs 4.0, so you won't be able to use
> it.
>
> You also have not answered my first question.  What is your mdrun command
> line?  Did you use the -v flag?  If not, you will not get any information
> about completion time.  There is nothing that the .mdp options or tpbconv
> will do for you as far as completion time is concerned.
>
> -Justin
>
>
>  On Tue, 20 Apr 2010 22:20:35 +0530, XAvier Periole <x.periole at rug.nl>
>> wrote:
>>
>>
>>>
>>>> >tpbconv -s md.tpr -f md_traj.chk.trr -o md_01.tpr -until 1000
>>>> this shows last step before crashing and starts from there until 1000
>>>>
>>>>
>>>  then
>>>>
>>>> >mdrun -s md_01.tpr -o md_traj_01.trr -c minim_water.gro -g md.log -
>>>> e minim_ener_01.edr
>>>>
>>>>
>>> Nothing seem particularly wrong! May be you write your trajectory file
>>> too often! Did the original the indicated the same amount of data to be
>>> written?
>>>
>>> which version of gmx you are using? actually using the check point
>>> file is relatively easy (-cpi fie.cpt to add to mdrun) and does all
>>> the work for you!
>>>
>>>>
>>>>
>>>
>>>
>>>> On Tue, Apr 20, 2010 at 7:50 PM, XAvier Periole <x.periole at rug.nl>
>>>> wrote:
>>>>
>>>> On Apr 20, 2010, at 9:14 AM, Bharath.K wrote:
>>>>
>>>> Hello all....
>>>> i got a system crash at some steps..
>>>> after creating the new .trr file using command tpbconv
>>>> trr file with tpbconv? you mean tpr?
>>>> and running MDS
>>>> what is MDS?
>>>>
>>>> by mdrun command the approximate finishing time is not showing.....
>>>> and also a warning is showing as
>>>>
>>>> WARNING: this run may generate approximately 4583292 Mb of data....
>>>> That is a bit enormous
>>>>
>>>>
>>>> is there any changes that i should do while giving the command and
>>>> can i continue with this warning.....
>>>> Which exact command did you use?
>>>>
>>>>
>>>>
>>>> --
>>>> Bharath.K
>>>> Ph-9535629260
>>>> --
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>>>>
>>>>
>>>> --
>>>> Bharath.K.Chakravarthi
>>>> Ph:9535629260
>>>> --
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>>>
>>>
>>
>>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> 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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>



-- 
Bharath.K.Chakravarthi
Ph:9535629260
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