Hi,
if the run died before wrting out a complete frame you have to restart from
the last complete frame.
tpbconv
-time real -1 Continue from frame at this time (ps) instead of
the last frame
greetings,
florian
On Thursday 18 May 2006 14:12, gianluca santarossa wrote:
> Dear gmx users,
> I sometimes need to recover a simulation after a crash, using the command
> tpbconv -e -f
> It usually works, but sometimes it exists with errors like:
> READING COORDS, VELS AND BOX FROM TRAJECTORY traj.trr...
>
> 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 error raises because the system did not write the last computed
> energies on ener.edr, while it wrote the trajectories on traj.trr.
> In my grompp.mdp file I specified the same frequencies for all of the
> log files:
> nstxout = 500
> nstvout = 500
> nstlog = 500
> nstenergy = 500
> nstxtcout = 500
>
> So, what can I do to overcome these problems?
> Thanks,
> Gianluca
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--
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Florian Haberl
Computer-Chemie-Centrum
Universitaet Erlangen/ Nuernberg
Naegelsbachstr 25
D-91052 Erlangen
Mailto: florian.haberl AT chemie.uni-erlangen.de
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