[gmx-users] trjconv warning

[m-hatake at jaist.ac.jp]

> Check traj.log and traj.out.
> It does seem that the simulation stopped at t=16120 ps.

Yes. I also checked 'md.log'. but it seems that the simulation
 is running after t=16120[ps]. 

and this simulation is finished just now.
'confout.gro' file was generated as usual, and the 'md.log' file said:
----------
           Step           Time         Lambda
       10000000    40000.00000        0.00000

Large VCM(group rest):     -0.00001,     -0.00222,      0.00034, ekin-cm:  1.65367e+00
   Energies (kJ/mol)
           Bond       G96Angle        LJ (SR)   Coulomb (SR)      Potential
    3.97300e+03    1.87083e+03   -2.27654e+05    0.00000e+00   -2.21810e+05
    Kinetic En.   Total Energy    Temperature Pressure (bar)
    3.60045e+04   -1.85806e+05    3.47859e+02   -4.54460e+01

               NODE (s)   Real (s)      (%)
       Time: 161207.740 161224.000    100.0
                       1d20h46:47
               (Mnbf/s)   (MFlops) (ps/NODE hour) (NODE hour/ns)
Performance:     15.642    656.726    893.257      1.119
Finished mdrun on node 0 Wed Jun 22 06:58:12 2005
----------

and also,
'g_energy' works without problem until t=40,000[ps].
I can get 'Total Energy' and other energy data, 
but the other commands, 'g_density' 'g_rotacf' and so on,
 using 'traj.trr' file stop at t=16120[ps].

Is it strange?
or 
this case is not improbable for some reason?

masa.
----
Masaomi Hatakeyama
Dept. of Chemical Engineering
University of California, Davis
email: mhata at ucdavis.edu



From: paloureiro at biof.ufrj.br
Subject: Re: [gmx-users] trjconv warning
Date: Tue, 21 Jun 2005 21:47:14 +0000

> 
> > Thanks for reply, Pedro.
> > 
> > I tried 
> > > trjconv -f traj.trr -s traj.tpr -o mid.pdb -dump 30000
> > 
> > but the result is same.
> > ----------
> > Last frame        402 time 16080.001   
> > WARNING: Incomplete frame: nr 403 time 16120
> > WARNING no output, trajectory ended at 16120
> > ----------
> > 
> > my simulation is running and trajectory file(traj.trr)
> > size is still increasing, but 'traj.trr' data cannot 
> > be recognized over 16000 [ps] for some reason.
> > I don't know why.
> > Other commands, g_density, g_rotacf etc., also stop
> > at the time 16000 [ps].
> > 
> 
> Check traj.log and traj.out.
> It does seem that the simulation stopped at t=16120 ps.
> 
> Cheers.
> 
> Pedro.
> 
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