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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