Warren Gallin wrote:
Hi,
Using GROMACS 4.5.3 I tried to continue an mdrun from a checkpoint, and got an
error that I have never seen before, to whit:
Program mdrun_mpi, VERSION 4.5.3
Source code file:
/global/software/build/gromacs-4.5.3/gromacs/src/gmxlib/checkpoint.c, line: 1727
Fatal error:
The original run wrote a file called 'traj.xtc' which is larger than 2 GB, but
mdrun did not support large file offsets. Can not append. Run mdrun with
-noappend
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
I've never had a problem with extending runs like this before.
As suggested, I then ran with -noappend set, and it ran fine, creating a new
set of numbered files for the ouput. I am assuming that I'll be able to
combine the trajectory files at the end of the process.
Correct.
Have I missed some fine point in compiling that has left mdrun a little broken?
Possibly, but it probably depends more on your system's architecture than
anything you did. There is a configure option --disable-largefile (which should
be the default), so you'd have to check config.log to see if this was changed to
--enable-largefile based on what the configuration script found. Or you can
re-compile and see if configuration fails with --enable-largefile and understand
the reason.
-Justin
Thanks,
Warren Gallin--
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--
========================================
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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