[gmx-users] mdrun cannot append to file larger than 2Gb

Warren Gallin wgallin at ualberta.ca
Sat Mar 26 18:29:56 CET 2011


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.

Have I missed some fine point in compiling that has left mdrun a little broken?


Warren Gallin

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