[gmx-users] Fwd: Data collection xtc file

[Alex]

Any idea please?
Thanks.
Alex

---------- Forwarded message ---------
From: Alex <alexanderwien2k at gmail.com>
Date: Tue, Mar 5, 2019 at 1:10 PM
Subject: Data collection xtc file
To: <gmx-users at gromacs.org>


Dear all,
Here is the data collection part of a simulation's mdp file:

integrator               = md
dt                       = 0.002     ; 2 fs
nsteps                   = 50000000   ; 100 ns
xtc-precision            = 1000
nstlist                  = 40

;;in .trr file
nstxout                  = 10000
nstvout                  = 10000000
nstfout                  = 0
;;in energy file.log
nstlog                   = 200
nstcalcenergy            = 10
nstenergy                = 200
;;in xtc file
nstxout-compressed       = 50

The simulation is running and now is in  38753000 step (77506 ns time).
Using the gmx_mpi trjconv I am trying to dump out some frames from the .xtc
file at times t= 71000 ns, t= 75000 ns and t= 76000 ns, however, the
outputs gro files are surprisingly empty. The Precision of out.xtc is 0.001
(nm) and it said that "WARNING no output, last frame read at t=70352.3".
Considering the parameters above I wonder if it is reasonable to have no
stored  frame after t=70352.3 to t= 76000 ns?

The Gromacs version is 18.6.

Regards,
Alex