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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