[gmx-users] errors on restart

[MGiò]

Hi Gianluca,
the same thing happens to me sometimes too, it seems as if the edr file
update is somehow delayed in relation to the other output files, though
written with the user defined periodicity. I usually restart from the
previous frame. Sorry I can't help more!

Greetings,

Maria Giovanna

On 5/18/06, gianluca santarossa <gianluca_santarossa at fastmail.fm > wrote:
>
> Dear gmx users,
> sometimes my simulations crash, and I need to restart them using the
> command
> $ tpbconv -f traj.trr -e ener.edr
> Sometimes it runs, while sometimes it gives me an error.
> This is part of the output of tpbconv:
>
> trn version: GMX_trn_file (single precision)
> Read frame     11: step   5000 time     5.000
>
> Using frame of step 5000 time 5
> Opened ener.edr as single precision energy file
> Reading frame      8 time    4.000
> Last frame read 8
> WARNING: Incomplete frame: nr      9 time    4.000
>
> -------------------------------------------------------
> Program tpbconv, VERSION 3.3.1
> Source code file: enxio.c, line: 401
>
> Fatal error:
> Could not find frame with time 5.000000 in 'ener.edr'
> -------------------------------------------------------
>
> The problem is that the system did not write the last terms in ener.edr,
> while it wrote the terms in traj.trr.
> In my grompp.mdp file I specified the same frequencies for energy and
> trajectory log:
> nstxout      = 500
> nstvout      = 500
> nstlog         = 500
> nstenergy   = 500
> nstxtcout   = 500
>
> What can I do to overcome the problem?
> Thanks,
> Gianluca
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