Maurício Menegatti Rigo wrote:
With gmxcheck, I have the following:
*Checking file File1.trr*
trn version: GMX_trn_file (single precision)
Reading frame 0 time 10.000
# Atoms 47639
Last frame 12 time 14.800
Item #frames Timestep (ps)
Step 13 0.4
Time 13 0.4
Lambda 13 0.4
Coords 13 0.4
Velocities 13 0.4
Forces 0
Box 13 0.4
*Checking file File2.trr*
trn version: GMX_trn_file (single precision)
Reading frame 0 time 15.000
# Atoms 47639
Last frame 12 time 19.800
Item #frames Timestep (ps)
Step 13 0.4
Time 13 0.4
Lambda 13 0.4
Coords 13 0.4
Velocities 13 0.4
Forces 0
Box 13 0.4
*Checking file File3.trr*
trn version: GMX_trn_file (single precision)
Reading frame 0 time 20.000
# Atoms 47639
Last frame 12 time 24.800
Item #frames Timestep (ps)
Step 13 0.4
Time 13 0.4
Lambda 13 0.4
Coords 13 0.4
Velocities 13 0.4
Forces 0
Box 13 0.4
*Checking file File4.trr*
trn version: GMX_trn_file (single precision)
Reading frame 0 time 25.000
# Atoms 47639
Last frame 12 time 29.800
Item #frames Timestep (ps)
Step 13 0.4
Time 13 0.4
Lambda 13 0.4
Coords 13 0.4
Velocities 13 0.4
Forces 0
Box 13 0.4
*Checking file File5.trr*
trn version: GMX_trn_file (single precision)
Reading frame 0 time 30.000
# Atoms 47639
Reading frame 70 time 58.000
-------------------------------------------------------
Program gmxcheck, VERSION 4.0.7
Source code file: trnio.c, line: 66
File input/output error:
Can not determine precision of trn file
-------------------------------------------------------
This means that my FIle5.trr stopped at time 58.0000 (the correct would
be 2000.0000)? IS THere any way to fix it?
Thanks !
Not likely. If a frame is corrupt, tools like trjconv that can parse them out
generally fail as well. You can, however, use trjconv -e 58 to save the first
frames of "File5.trr" and then continue on from a checkpoint to re-collect the
remaining data.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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