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 <
[EMAIL PROTECTED]
> 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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