[gmx-users] errors on restart

gianluca santarossa gianluca_santarossa at fastmail.fm
Thu May 18 14:07:04 CEST 2006

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?

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