[gmx-users] gmxcheck and trjconv

[David van der Spoel]

andrea spitaleri wrote:
> Hi,
> however in md0.log the right time is reported (69 and not 70)
> 
> and
> 
> David van der Spoel wrote:
>> andrea spitaleri wrote:
>>> Hi all,
>>> silly question. I have checked a trr with gmxcheck and I get this
>>> output below:
>>> Item        #frames Timestep (ps)
>>> Step            70    1
>>> Time            70    1
>>> Lambda          70    1
>>> Coords          70    1
>>> Velocities      24    3
>>> Forces           0
>>> Box             70    1
>>>
>>> however if then i use trjconv to dump a configuration file at 70 ps it
>>> says:
>>> WARNING no output, trajectory ended at 69
>>>
>>> Is it normal? I don't mind to extract a configuration file at 69 ps,
>>> however i was wondering if this
>>> behaviour is normal or whether it is bug.
>>>
>>> thanks in advance
>>>
>>> Regards
>>>
>>> andrea
>> is the simulation still running? then file buffering may play in. alt.
>> if you kill -9 then the buffers will not be flushed.
>>
> 
buffering is separate per file. in trr you have only half a frame.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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