[gmx-users] gmxcheck and trjconv
David van der Spoel
spoel at xray.bmc.uu.se
Wed Mar 7 14:15:21 CET 2007
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
is the simulation still running? then file buffering may play in. alt.
if you kill -9 then the buffers will not be flushed.
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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